Gaussian 16 GINC-IRENE3817 ZOUBRITL Me_Ph_DZ ES64L-G16RevC.01 14-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=10) Pop=(Regular,Orbitals=20) 265.03169999999983 0 1 AuxInfo=1/0/N:13,17,26,34,24,25,32,33,1,6,22,23,30,31,2,5,21,29,3,4,12,11/E:(1,2)(3,4)(5,6,7,8)(11,12,13,14)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:42nC3C3C3C3C3C3HHHHNBCHHHCHHHC3C3C3C3C3C3HHC3C3C3C3C3C3HHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s21;s21;s22;s23;s24s25;s24;s25;s12;s29;s29;s30;s31;s32s33;s32;s33;s31;s34;s30;s23;s26;s22;/rC:-.6373,.888,.7366;.7338,1.0635,.8599;1.3936,2.223,.4225;.5975,3.2877,-.0798;-.7885,3.1046,-.2051;-1.3904,1.9163,.1845;-1.1078,-.0335,1.0589;1.3337,.257,1.2698;-1.4108,3.902,-.5903;-2.4647,1.8084,.0762;1.1842,4.4836,-.4779;2.9484,2.101,.2937;2.1572,5.1457,.3707;2.4886,4.4765,1.1623;3.0334,5.4585,-.2046;1.7107,6.0301,.8484;.4373,5.4037,-1.3053;-.0598,4.872,-2.1187;-.3173,5.9775,-.7433;1.1372,6.1146,-1.7502;3.7191,1.1804,1.3265;4.4741,.0802,.8669;3.6864,1.4322,2.714;5.1619,-.7235,1.7725;4.4064,.6197,3.5885;5.1482,-.4667,3.1397;5.7272,-1.574,1.3998;4.3831,.8403,4.6526;3.7442,2.7464,-.9136;3.3078,2.5918,-2.247;4.9429,3.4568,-.6875;4.0518,3.1339,-3.2925;5.6434,4.0114,-1.7571;5.2188,3.8562,-3.0714;3.706,2.9898,-4.3132;6.5527,4.5727,-1.5576;5.3439,3.6026,.2937;5.7847,4.2552,-3.8872;2.4182,2.0591,-2.5113;3.1588,2.2651,3.1297;5.6701,-1.1018,3.8248;4.5297,-.1707,-.1718; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=Me_Ph.log NProcShared=64 Mem=60GB Chk=Me_Ph_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=10,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=10,18=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=300,8=10,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 Me_Ph_DZ 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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 13 17 17 17 21 21 22 22 23 23 24 24 25 25 26 29 29 30 30 31 31 32 32 33 33 34 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 29 14 15 16 18 19 20 22 23 24 42 25 40 26 27 26 28 41 30 31 32 39 33 37 34 35 34 36 38 1.3877 1.389 1.0837 1.4039 1.0856 1.4212 1.5649 1.4037 1.3902 1.3878 1.0824 1.0852 1.451 1.4454 1.5838 1.5835 1.0883 1.0939 1.0999 1.0916 1.102 1.0923 1.4112 1.4105 1.3926 1.07 1.394 1.07 1.3912 1.0871 1.39 1.087 1.07 1.4114 1.4117 1.3931 1.07 1.3936 1.07 1.3902 1.0873 1.3899 1.087 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 13 3 3 21 11 11 11 14 14 15 11 11 11 18 18 19 12 12 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 12 12 30 29 29 32 29 29 33 30 30 34 31 31 34 32 32 33 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 29 29 14 15 16 15 16 16 18 19 20 19 20 20 22 23 23 24 42 42 25 40 40 26 27 27 26 28 28 25 41 41 30 31 31 32 39 39 33 37 37 34 35 35 34 36 36 33 38 38 118.511 120.666 120.822 122.7596 119.0519 118.1296 117.7499 115.3564 125.86 119.1347 120.6203 120.2211 120.9926 120.2243 118.7704 120.684 120.1831 119.1141 120.5297 119.5717 113.0064 118.3693 122.0281 119.3099 110.4281 111.1043 110.4054 108.3303 107.5892 108.8848 110.5947 113.1586 108.4389 108.7774 107.7822 107.9176 120.0706 121.764 118.1632 120.153 121.7906 118.0527 120.068 122.1758 117.6913 121.8551 119.0398 119.105 121.9173 118.9935 119.0887 117.8261 120.9898 121.1628 121.3463 120.6494 117.9672 120.0834 123.0204 116.8934 120.2788 122.2548 117.4627 122.0838 118.8885 119.0274 121.8491 119.0237 119.1244 117.7056 121.0928 121.1802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 17 17 17 4 4 4 13 13 13 3 3 29 29 3 3 21 21 12 12 23 23 12 12 22 22 21 21 42 42 21 21 40 40 22 22 27 27 23 23 28 28 12 12 31 31 12 12 30 30 29 29 39 39 29 29 37 37 30 30 35 35 31 31 36 36 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 29 29 29 29 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 34 34 34 34 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 29 21 29 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 20 22 23 22 23 30 31 30 31 24 42 24 42 25 40 25 40 26 27 26 27 26 28 26 28 25 41 25 41 24 41 24 41 32 39 32 39 33 37 33 37 34 35 34 35 34 36 34 36 33 38 33 38 32 38 32 38 -1.4928 -178.6496 178.1515 0.9947 -1.5257 -179.9346 178.8306 0.4217 4.4485 -164.6146 -178.3698 12.567 -4.4102 177.365 163.3767 -14.8481 -34.1586 139.5797 157.7983 -28.4633 1.6199 -179.6935 179.8519 -1.4615 -47.6658 163.4274 134.1288 -14.7781 1.4331 179.8587 -177.2722 1.1534 13.1256 133.3559 -105.7307 163.9181 -75.8515 45.0619 -45.4261 76.9003 -163.4078 163.4735 -74.2002 45.4917 120.022 -60.5269 -53.8908 125.5603 -46.6796 135.581 127.0017 -50.7377 179.4412 -1.264 -0.0294 179.2653 -178.3205 -1.3181 1.1407 178.1431 -0.9371 179.2049 179.7421 -0.1159 -1.3537 178.918 -178.4884 1.7833 0.7542 179.0956 -179.3878 -1.0465 0.3969 -177.9414 -179.8751 1.7866 -177.9049 1.4638 -0.1068 179.2619 179.421 -1.293 1.6068 -179.1071 -1.1625 179.0461 179.4311 -0.3604 -1.9304 178.6865 178.75 -0.6331 0.8871 179.2239 -179.3217 -0.985 0.6655 -177.6697 -179.952 1.7128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00560 0.00635 0.00812 0.01082 0.01428 0.01622 0.01703 0.01823 0.01946 0.01966 0.02055 0.02074 0.02077 0.02120 0.02144 0.02145 0.02176 0.02184 0.02192 0.02194 0.02195 0.02203 0.02210 0.02213 0.02221 0.02231 0.02240 0.02250 0.02278 0.02332 0.02491 0.02815 0.02941 0.03779 0.07205 0.07370 0.07479 0.07722 0.14278 0.15535 0.15939 0.15961 0.15981 0.15993 0.15999 0.15999 0.16000 0.16000 0.16000 0.16002 0.16005 0.16017 0.16027 0.16040 0.16066 0.16097 0.16348 0.16643 0.19861 0.20349 0.21679 0.21993 0.22011 0.22042 0.22193 0.23022 0.23386 0.23473 0.23698 0.24265 0.24621 0.24789 0.25159 0.25578 0.26835 0.28798 0.30739 0.33453 0.33708 0.34343 0.34540 0.34650 0.35023 0.35137 0.35155 0.35162 0.35246 0.35373 0.35383 0.35553 0.35738 0.36342 0.37185 0.37230 0.37235 0.37253 0.37269 0.37375 0.38906 0.39213 0.41252 0.41524 0.41602 0.42092 0.42829 0.43560 0.44591 0.44816 0.45730 0.46065 0.46147 0.46558 0.46672 0.46791 0.47001 0.47201 0.47276 0.47876 0.50767 -1.24137005e-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 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 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 2.62841 2.62850 2.05021 2.65327 2.05452 2.68613 2.95873 2.65566 2.62986 2.62710 2.04856 2.05301 2.74171 2.72998 2.96547 2.96920 2.06310 2.07105 2.07907 2.06500 2.08394 2.06677 2.65726 2.65790 2.62899 2.05296 2.62856 2.05401 2.63301 2.05188 2.63306 2.05186 2.05225 2.65589 2.65469 2.62606 2.05365 2.63182 2.05383 2.63515 2.05213 2.63084 2.05209 2.05238 2.06945 2.10555 2.10817 2.13805 2.07857 2.06559 2.05934 2.04054 2.17246 2.08064 2.09651 2.10599 2.10791 2.09896 2.07585 2.10808 2.09675 2.07801 2.11545 2.09113 1.98262 2.08473 2.09379 2.10278 1.93135 1.94426 1.92917 1.88691 1.87403 1.89604 1.92779 1.97738 1.89624 1.89689 1.87963 1.88298 2.13269 2.10307 2.04743 2.12058 2.08125 2.08127 2.12212 2.07673 2.08433 2.09247 2.09545 2.09526 2.09093 2.09642 2.09579 2.09252 2.09526 2.09540 2.10576 2.12894 2.04839 2.12110 2.07638 2.08571 2.12097 2.08229 2.07981 2.09274 2.09564 2.09476 2.09159 2.09526 2.09632 2.09127 2.09589 2.09603 -0.02571 -3.11896 3.11007 0.01682 -0.02569 -3.13856 3.12173 0.00885 0.07716 -2.91382 -3.11243 0.17977 -0.07766 3.07464 2.90093 -0.22996 -0.82548 2.25043 2.47752 -0.72975 0.02988 3.13835 -3.12247 -0.01401 -0.75469 2.86799 2.39776 -0.26275 0.02310 3.13627 -3.08580 0.02738 0.13982 2.23952 -1.93390 2.82790 -1.35560 0.75417 -0.76966 1.36309 -2.82775 2.81853 -1.33191 0.76044 2.58737 -0.55283 -0.48819 2.65479 -0.48558 2.64082 2.58965 -0.56715 -3.13802 -0.01000 0.00222 3.13024 -3.12413 0.01551 0.01879 -3.12475 -0.01850 3.12682 3.13667 -0.00120 -0.02336 3.12688 3.12018 -0.01276 0.01403 -3.13153 -3.13129 0.00634 0.00652 -3.13111 3.13947 0.00184 -3.13968 0.00247 0.01643 -3.12460 -3.12156 0.00393 0.00531 3.13080 -0.02366 3.12829 3.11738 -0.01386 -0.01970 3.12713 3.13798 0.00163 0.00881 -3.13050 3.14005 0.00074 0.01247 -3.13140 -3.13437 0.00495 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0.00003 -0.00000 0.00002 0.00001 -0.00004 -0.00002 -0.00003 0.00002 0.00003 -0.00004 -0.00004 -0.00005 -0.00008 0.00001 -0.00002 -0.00002 -0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00000 0.00001 0.00002 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00002 -0.00000 -0.00002 -0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00004 0.00003 -0.00000 0.00001 -0.00001 -0.00003 -0.00004 -0.00002 -0.00000 0.00002 0.00003 0.00001 0.00002 0.00003 0.00003 0.00000 -0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00003 -0.00000 -0.00002 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 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 0.00002 -0.00003 0.00001 -0.00004 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00002 0.00003 -0.00004 0.00002 -0.00003 0.00001 0.00003 -0.00003 0.00003 -0.00002 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00002 0.00002 0.00003 0.00002 0.00001 0.00000 -0.00005 -0.00003 -0.00006 -0.00003 0.00008 0.00003 0.00006 0.00001 -0.00007 -0.00001 -0.00004 0.00002 -0.00006 -0.00007 -0.00000 -0.00002 -0.00031 -0.00025 -0.00037 -0.00030 0.00000 0.00001 0.00001 0.00003 0.00077 0.00074 0.00073 0.00073 0.00069 0.00069 0.00015 0.00016 0.00015 0.00021 0.00022 0.00020 0.00012 0.00010 0.00006 0.00004 -0.00009 -0.00012 -0.00003 -0.00006 -0.00002 -0.00000 0.00001 0.00002 0.00002 -0.00000 -0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00003 0.00002 -0.00000 0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 2.62841 2.62849 2.05021 2.65327 2.05452 2.68612 2.95873 2.65565 2.62989 2.62710 2.04856 2.05301 2.74168 2.72997 2.96545 2.96920 2.06310 2.07104 2.07909 2.06499 2.08394 2.06678 2.65726 2.65791 2.62899 2.05296 2.62855 2.05400 2.63301 2.05188 2.63306 2.05186 2.05225 2.65589 2.65470 2.62606 2.05364 2.63181 2.05383 2.63515 2.05213 2.63084 2.05209 2.05238 2.06946 2.10555 2.10816 2.13805 2.07856 2.06559 2.05933 2.04057 2.17243 2.08064 2.09647 2.10602 2.10791 2.09896 2.07585 2.10807 2.09675 2.07802 2.11543 2.09116 1.98258 2.08476 2.09376 2.10279 1.93138 1.94423 1.92920 1.88689 1.87403 1.89604 1.92779 1.97739 1.89624 1.89689 1.87964 1.88297 2.13268 2.10308 2.04743 2.12058 2.08125 2.08128 2.12211 2.07674 2.08433 2.09247 2.09545 2.09526 2.09094 2.09643 2.09579 2.09252 2.09527 2.09539 2.10577 2.12893 2.04839 2.12110 2.07639 2.08570 2.12097 2.08230 2.07980 2.09274 2.09563 2.09476 2.09160 2.09526 2.09632 2.09126 2.09589 2.09603 -0.02571 -3.11896 3.11009 0.01684 -0.02566 -3.13854 3.12174 0.00885 0.07711 -2.91385 -3.11248 0.17974 -0.07757 3.07466 2.90099 -0.22995 -0.82554 2.25043 2.47748 -0.72973 0.02982 3.13827 -3.12248 -0.01403 -0.75501 2.86774 2.39739 -0.26305 0.02310 3.13629 -3.08578 0.02740 0.14060 2.24026 -1.93317 2.82862 -1.35490 0.75486 -0.76951 1.36325 -2.82760 2.81874 -1.33169 0.76064 2.58749 -0.55273 -0.48813 2.65483 -0.48566 2.64070 2.58962 -0.56720 -3.13804 -0.01001 0.00223 3.13026 -3.12412 0.01551 0.01878 -3.12478 -0.01850 3.12683 3.13665 -0.00120 -0.02336 3.12689 3.12021 -0.01273 0.01402 -3.13153 -3.13131 0.00632 0.00653 -3.13110 3.13947 0.00184 -3.13968 0.00244 0.01646 -3.12460 -3.12155 0.00393 0.00529 3.13077 -0.02367 3.12828 3.11739 -0.01385 -0.01969 3.12714 3.13799 0.00164 0.00881 -3.13050 3.14005 0.00074 0.01248 -3.13140 -3.13436 0.00495 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.001138 0.000233 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.196408e-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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 13 17 17 17 21 21 22 22 23 23 24 24 25 25 26 29 29 30 30 31 31 32 32 33 33 34 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 29 14 15 16 18 19 20 22 23 24 42 25 40 26 27 26 28 41 30 31 32 39 33 37 34 35 34 36 38 1.3909 1.3909 1.0849 1.4041 1.0872 1.4214 1.5657 1.4053 1.3917 1.3902 1.0841 1.0864 1.4509 1.4446 1.5693 1.5712 1.0917 1.096 1.1002 1.0928 1.1028 1.0937 1.4062 1.4065 1.3912 1.0864 1.391 1.0869 1.3933 1.0858 1.3934 1.0858 1.086 1.4054 1.4048 1.3897 1.0867 1.3927 1.0868 1.3945 1.0859 1.3922 1.0859 1.0861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 13 3 3 21 11 11 11 14 14 15 11 11 11 18 18 19 12 12 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 12 12 30 29 29 32 29 29 33 30 30 34 31 31 34 32 32 33 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 29 29 14 15 16 15 16 16 18 19 20 19 20 20 22 23 23 24 42 42 25 40 40 26 27 27 26 28 28 25 41 41 30 31 31 32 39 39 33 37 37 34 35 35 34 36 36 33 38 38 118.571 120.639 120.7891 122.5013 119.093 118.3496 117.9913 116.9144 124.4725 119.2116 120.1211 120.6644 120.7742 120.2618 118.9373 120.7838 120.1349 119.0612 121.2063 119.8127 113.5959 119.4465 119.9651 120.4801 110.6584 111.3981 110.5333 108.112 107.3737 108.6353 110.4541 113.2957 108.6468 108.6835 107.6951 107.887 122.1939 120.4972 117.3089 121.5005 119.2469 119.2481 121.5884 118.988 119.4235 119.8898 120.0603 120.0496 119.8017 120.1163 120.0802 119.8927 120.0496 120.0573 120.6512 121.9794 117.3639 121.5298 118.9677 119.5025 121.5229 119.3066 119.1642 119.9051 120.0712 120.021 119.8395 120.0494 120.1105 119.8207 120.0854 120.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 17 17 17 4 4 4 13 13 13 3 3 29 29 3 3 21 21 12 12 23 23 12 12 22 22 21 21 42 42 21 21 40 40 22 22 27 27 23 23 28 28 12 12 31 31 12 12 30 30 29 29 39 39 29 29 37 37 30 30 35 35 31 31 36 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 29 29 29 29 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 34 34 34 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 29 21 29 6 9 6 9 13 17 13 17 1 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-179.3645 179.9117 0.0424 0.7144 -179.4163 -179.586 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 11 7 No pseudopotential on this center. 12 5 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 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 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 6 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 6 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.03169999999983 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0|4D+1|4D-1|4D+2|4D-2|35 H 1S|2S|3PX|3PY|3PZ|36 H 1S|2S|3PX|3PY|3PZ|37 H 1S|2S|3PX|3PY|3PZ|38 H 1S|2S|3PX|3PY|3PZ|39 H 1S|2S|3PX|3PY|3PZ|40 H 1S|2S|3PX|3PY|3PZ|41 H 1S|2S|3PX|3PY|3PZ|42 H 1S|2S|3PX|3PY|3PZ 1.99651 0.67251 0.74772 0.72854 0.59880 0.48594 0.19279 0.24518 0.43475 0.00323 0.00547 0.00353 0.01039 0.01162 1.99663 0.68095 0.75440 0.73289 0.55369 0.52128 0.21698 0.26964 0.40415 0.00276 0.00692 0.00425 0.01076 0.01255 1.99714 0.66347 0.77925 0.71074 0.59157 0.53634 0.14101 0.17635 0.41414 0.00311 0.00372 0.00538 0.00796 0.00978 1.99654 0.68582 0.75729 0.70229 0.56642 0.39525 0.12550 0.10164 0.36037 0.00451 0.00927 0.00987 0.01969 0.01730 1.99649 0.67178 0.73433 0.73741 0.60850 0.48008 0.20383 0.23418 0.46332 0.00275 0.00482 0.00391 0.01038 0.01085 1.99654 0.68086 0.74249 0.74598 0.56268 0.50694 0.27725 0.19185 0.39789 0.00394 0.00289 0.00735 0.01282 0.00930 0.53264 0.33494 0.00306 0.00611 0.00299 0.53184 0.33476 0.00366 0.00551 0.00302 0.53178 0.33824 0.00352 0.00570 0.00334 0.53371 0.32830 0.00745 0.00195 0.00256 1.99705 0.74309 0.85437 0.78693 0.90406 0.81597 0.44555 0.35606 0.52598 0.00549 0.00682 0.00808 0.00764 0.01030 1.99686 0.57140 0.63923 0.27009 0.53431 0.35844 0.16927 0.13379 0.15851 0.01000 0.01661 0.00816 0.01033 0.00753 1.99640 0.65860 0.67987 0.72191 0.68568 0.56283 0.25489 0.33801 0.27644 0.00499 0.01208 0.01250 0.01027 0.00671 0.52844 0.32246 0.00231 0.00474 0.00444 0.52716 0.32226 0.00535 0.00237 0.00316 0.52908 0.33942 0.00217 0.00526 0.00337 1.99629 0.65703 0.71356 0.67720 0.70316 0.55512 0.31418 0.25564 0.30111 0.00644 0.01012 0.01161 0.00353 0.01494 0.52836 0.32036 0.00333 0.00237 0.00527 0.52782 0.34472 0.00418 0.00311 0.00346 0.52922 0.32097 0.00410 0.00401 0.00275 1.99715 0.66995 0.69687 0.61366 0.75639 0.54198 0.19388 0.33436 0.14648 0.00870 0.00783 0.00541 0.00452 0.00495 1.99663 0.68082 0.69040 0.61301 0.74219 0.52002 0.26862 0.34089 0.27244 0.00942 0.01007 0.00509 0.00608 0.00530 1.99660 0.68128 0.69018 0.59852 0.75589 0.51822 0.30576 0.37665 0.19708 0.01031 0.00974 0.00777 0.00349 0.00469 1.99654 0.67783 0.69056 0.62026 0.75137 0.49400 0.30803 0.37607 0.17958 0.01026 0.00900 0.00720 0.00327 0.00486 1.99654 0.67789 0.70097 0.62025 0.74111 0.49311 0.25333 0.35251 0.25612 0.00961 0.00906 0.00483 0.00572 0.00535 1.99653 0.68118 0.69675 0.60868 0.74737 0.50155 0.26778 0.36364 0.23061 0.00812 0.01022 0.00724 0.00456 0.00500 0.53266 0.32500 0.00605 0.00382 0.00212 0.53266 0.32508 0.00274 0.00239 0.00686 1.99710 0.67134 0.72655 0.58064 0.75976 0.53223 0.14642 0.36115 0.16441 0.00786 0.00916 0.00423 0.00519 0.00517 1.99661 0.68233 0.72346 0.56881 0.75343 0.50988 0.28465 0.39215 0.19285 0.01087 0.00976 0.00683 0.00477 0.00381 1.99666 0.67969 0.72735 0.58285 0.73682 0.51979 0.23918 0.37877 0.26806 0.00842 0.01252 0.00409 0.00574 0.00527 1.99654 0.67751 0.73059 0.59214 0.73978 0.49385 0.21844 0.39453 0.25370 0.00887 0.01109 0.00390 0.00547 0.00533 1.99653 0.67728 0.71984 0.59344 0.74890 0.49307 0.27728 0.40601 0.18284 0.01045 0.00934 0.00647 0.00444 0.00394 1.99653 0.68031 0.73228 0.58062 0.74099 0.50080 0.22434 0.39476 0.24558 0.00823 0.01113 0.00537 0.00486 0.00555 0.53296 0.32845 0.00323 0.00252 0.00625 0.53285 0.32830 0.00690 0.00318 0.00191 0.53137 0.33606 0.00316 0.00254 0.00653 0.53309 0.32548 0.00317 0.00322 0.00559 0.53136 0.33526 0.00737 0.00297 0.00192 0.53076 0.33489 0.00651 0.00366 0.00205 0.53290 0.32222 0.00347 0.00360 0.00489 0.53087 0.33147 0.00266 0.00238 0.00721 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 C C C C C C H H H H N B C H H H C H H H C C C C C C H H C C C C C C H H H H H H H H -0.136977 -0.167854 -0.039959 0.248243 -0.162642 -0.138807 0.120264 0.121201 0.117423 0.126032 -0.467397 0.115474 -0.221172 0.137616 0.139710 0.120706 -0.219931 0.140313 0.116699 0.138941 0.017854 -0.160977 -0.156187 -0.128817 -0.126410 -0.129224 0.130352 0.130266 0.028794 -0.140214 -0.165220 -0.131740 -0.129833 -0.131348 0.126600 0.126847 0.120341 0.129450 0.121127 0.122129 0.132912 0.125414 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 72 73 74 75 76 77 78 79 80 81 O O O O O V V V V V -0.325973 -0.321504 -0.316614 -0.313531 -0.258966 0.005926 0.063474 0.070931 0.071406 0.078370 1.109017 1.116830 1.137032 1.146058 1.500043 1.140123 1.262902 1.330823 1.338041 1.345542 8.478116367220D+02 0.2233 1.6725 0.0721 1.6889 -117.4097 -112.5010 -120.2376 1.3791 2.5330 -5.1444 -0.6936 4.2151 -3.5215 1.3791 2.5330 -5.1444 -959.4943 -819.9545 -22.1307 -324.2993 -291.0955 -4.0612 -309.0923 -289.3367 -28.4023 -18.8793 -8758.9911 -6034.1458 -2620.6629 -2057.3290 -126.8796 -2026.0429 612.0004 -101.0141 554.7990 -2520.1866 -1897.7926 -1511.1135 50.9665 -100.3911 -658.8056 0 -853.5295139 5.895E-9 2.646E-6 -0.5156871,3.1338312,-2.6181441,1.0253071,1.8831979,-3.8247446 C01 [X(C20H20B1N1)] 0.0878415 0.6580108 0.0283714 0.000002732 -0.000001136 0.000000637 -0.000006925 0.000003369 -0.000000485 0.000008546 -0.000000650 0.000003332 0.000002376 0.000002331 -0.000008592 -0.000002602 -0.000002231 0.000003074 -0.000001653 0.000002731 0.000001371 -0.000000311 0.000001072 0.000001266 -0.000000252 -0.000000391 -0.000001119 0.000000906 -0.000000062 0.000002087 0.000000150 0.000000777 0.000000922 -0.000004398 -0.000000206 0.000014071 0.000003948 -0.000000498 0.000000824 -0.000003771 0.000000374 -0.000005580 0.000002490 -0.000001998 -0.000001207 -0.000000187 0.000001625 0.000001518 -0.000000011 -0.000001064 0.000000859 0.000005397 -0.000001808 -0.000003863 0.000000425 0.000002015 0.000001877 0.000001218 0.000001562 0.000000926 0.000000829 0.000000953 -0.000000087 -0.000003533 0.000002574 -0.000004249 0.000003319 -0.000003473 -0.000000882 -0.000002524 -0.000000238 0.000004072 -0.000001851 0.000000546 -0.000002339 0.000000469 0.000000883 -0.000003142 0.000002452 -0.000002295 0.000002227 -0.000000115 -0.000000325 -0.000001117 0.000000773 -0.000001180 -0.000000560 -0.000005487 -0.000003296 -0.000000175 -0.000001859 0.000002443 -0.000000479 0.000001961 -0.000000119 0.000001989 -0.000000973 -0.000000697 0.000001450 -0.000001799 -0.000001256 0.000000524 0.000001206 0.000001454 -0.000003878 -0.000001142 0.000000257 0.000000545 -0.000000372 -0.000001125 -0.000000857 0.000000471 0.000000909 -0.000002510 -0.000001429 -0.000000850 0.000000918 0.000000540 -0.000000021 -0.000001213 0.000002786 -0.000000505 0.000000084 -0.000000815 -0.000000203 -0.000002118 -0.000000986 -0.000000249 -0.000000121 265.03169999999983 AuxInfo=1/0/N:13,17,26,34,24,25,32,33,1,6,22,23,30,31,2,5,21,29,3,4,12,11/E:(1,2)(3,4)(5,6,7,8)(11,12,13,14)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:42nC3C3C3C3C3C3HHHHNBCHHHCHHHC3C3C3C3C3C3HHC3C3C3C3C3C3HHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s21;s21;s22;s23;s24s25;s24;s25;s12;s29;s29;s30;s31;s32s33;s32;s33;s31;s34;s30;s23;s26;s22;/rC:-.6852,.8344,.4611;.6943,.9407,.6035;1.395,2.1198,.3034;.6425,3.2664,-.0703;-.7507,3.1545,-.2168;-1.3978,1.9498,.0335;-1.1926,-.1006,.674;1.2622,.0682,.9167;-1.3416,4.0187,-.4982;-2.4765,1.8959,-.0837;1.2851,4.4793,-.2995;2.9539,2.0123,.2051;2.3331,4.9536,.5847;2.6052,4.1824,1.3079;3.2343,5.2289,.025;1.9906,5.831,1.1532;.5925,5.5388,-.9958;.0619,5.1416,-1.8646;-.127,6.081,-.3599;1.3306,6.2599,-1.3581;3.7476,1.2585,1.3296;4.9375,.5573,1.0652;3.2819,1.2619,2.6567;5.6274,-.1096,2.0725;3.978,.6187,3.6748;5.1519,-.0723,3.3817;6.5367,-.6553,1.8396;3.6037,.648,4.6936;3.7017,2.5785,-1.0554;3.0565,2.6428,-2.3024;5.0216,3.0544,-.9861;3.7012,3.138,-3.4295;5.6673,3.576,-2.1043;5.0091,3.6114,-3.3306;3.1842,3.1654,-4.3841;6.6835,3.9496,-2.0205;5.547,3.0289,-.035;5.5121,4.0086,-4.2074;2.0295,2.2965,-2.3821;2.3563,1.7822,2.8888;5.6935,-.5842,4.1717;5.32,.5252,.0489; Gaussian 16 GINC-IRENE3817 ZOUBRITL Me_Ph_DZ ES64L-G16RevC.01 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 0 265.03169999999983 AuxInfo=1/0/N:13,17,26,34,24,25,32,33,1,6,22,23,30,31,2,5,21,29,3,4,12,11/E:(1,2)(3,4)(5,6,7,8)(11,12,13,14)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:42nC3C3C3C3C3C3HHHHNBCHHHCHHHC3C3C3C3C3C3HHC3C3C3C3C3C3HHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s21;s21;s22;s23;s24s25;s24;s25;s12;s29;s29;s30;s31;s32s33;s32;s33;s31;s34;s30;s23;s26;s22;/rC:-.6852,.8344,.4611;.6943,.9407,.6035;1.395,2.1198,.3034;.6425,3.2664,-.0703;-.7507,3.1545,-.2168;-1.3978,1.9498,.0335;-1.1926,-.1006,.674;1.2622,.0682,.9167;-1.3416,4.0187,-.4982;-2.4765,1.8959,-.0837;1.2851,4.4793,-.2995;2.9539,2.0123,.2051;2.3331,4.9536,.5847;2.6052,4.1824,1.3079;3.2343,5.2289,.025;1.9906,5.831,1.1532;.5925,5.5388,-.9958;.0619,5.1416,-1.8646;-.127,6.081,-.3599;1.3306,6.2599,-1.3581;3.7476,1.2585,1.3296;4.9375,.5573,1.0652;3.2819,1.2619,2.6567;5.6274,-.1096,2.0725;3.978,.6187,3.6748;5.1519,-.0723,3.3817;6.5367,-.6553,1.8396;3.6037,.648,4.6936;3.7017,2.5785,-1.0554;3.0565,2.6428,-2.3024;5.0216,3.0544,-.9861;3.7012,3.138,-3.4295;5.6673,3.576,-2.1043;5.0091,3.6114,-3.3306;3.1842,3.1654,-4.3841;6.6835,3.9496,-2.0205;5.547,3.0289,-.035;5.5121,4.0086,-4.2074;2.0295,2.2965,-2.3821;2.3563,1.7822,2.8888;5.6935,-.5842,4.1717;5.32,.5252,.0489; Me_Ph_DZ Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 13 17 17 17 21 21 22 22 23 23 24 24 25 25 26 29 29 30 30 31 31 32 32 33 33 34 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 29 14 15 16 18 19 20 22 23 24 42 25 40 26 27 26 28 41 30 31 32 39 33 37 34 35 34 36 38 1.3909 1.3909 1.0849 1.4041 1.0872 1.4214 1.5657 1.4053 1.3917 1.3902 1.0841 1.0864 1.4509 1.4446 1.5693 1.5712 1.0917 1.096 1.1002 1.0928 1.1028 1.0937 1.4062 1.4065 1.3912 1.0864 1.391 1.0869 1.3933 1.0858 1.3934 1.0858 1.086 1.4054 1.4048 1.3897 1.0867 1.3927 1.0868 1.3945 1.0859 1.3922 1.0859 1.0861 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 13 3 3 21 11 11 11 14 14 15 11 11 11 18 18 19 12 12 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 12 12 30 29 29 32 29 29 33 30 30 34 31 31 34 32 32 33 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 29 29 14 15 16 15 16 16 18 19 20 19 20 20 22 23 23 24 42 42 25 40 40 26 27 27 26 28 28 25 41 41 30 31 31 32 39 39 33 37 37 34 35 35 34 36 36 33 38 38 118.571 120.639 120.7891 122.5013 119.093 118.3496 117.9913 116.9144 124.4725 119.2116 120.1211 120.6644 120.7742 120.2618 118.9373 120.7838 120.1349 119.0612 121.2063 119.8127 113.5959 119.4465 119.9651 120.4801 110.6584 111.3981 110.5333 108.112 107.3737 108.6353 110.4541 113.2957 108.6468 108.6835 107.6951 107.887 122.1939 120.4972 117.3089 121.5005 119.2469 119.2481 121.5884 118.988 119.4235 119.8898 120.0603 120.0496 119.8017 120.1163 120.0802 119.8927 120.0496 120.0573 120.6512 121.9794 117.3639 121.5298 118.9677 119.5025 121.5229 119.3066 119.1642 119.9051 120.0712 120.021 119.8395 120.0494 120.1105 119.8207 120.0854 120.0937 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 17 17 17 4 4 4 13 13 13 3 3 29 29 3 3 21 21 12 12 23 23 12 12 22 22 21 21 42 42 21 21 40 40 22 22 27 27 23 23 28 28 12 12 31 31 12 12 30 30 29 29 39 39 29 29 37 37 30 30 35 35 31 31 36 36 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 29 29 29 29 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 34 34 34 34 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 29 21 29 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 20 22 23 22 23 30 31 30 31 24 42 24 42 25 40 25 40 26 27 26 27 26 28 26 28 25 41 25 41 24 41 24 41 32 39 32 39 33 37 33 37 34 35 34 35 34 36 34 36 33 38 33 38 32 38 32 38 -1.473 -178.7031 178.1939 0.9637 -1.472 -179.8263 178.8617 0.5073 4.4212 -166.9497 -178.329 10.3001 -4.4495 176.1637 166.211 -13.1757 -47.2963 128.9404 141.9516 -41.8117 1.7121 179.8139 -178.9046 -0.8027 -43.2407 164.3235 137.3815 -15.0543 1.3235 179.6953 -176.8031 1.5687 8.0113 128.3149 -110.8043 162.0265 -77.6699 43.2109 -44.0982 78.0992 -162.0181 161.4898 -76.3127 43.57 148.2454 -31.6746 -27.9715 152.1085 -27.8216 151.3077 148.3757 -32.495 -179.7952 -0.5731 0.1272 179.3494 -178.9997 0.8888 1.0764 -179.035 -1.06 179.1536 179.7179 -0.0685 -1.3385 179.1572 178.7734 -0.7309 0.8037 -179.4233 -179.4099 0.3631 0.3738 -179.3991 179.8783 0.1053 -179.8902 0.1417 0.9415 -179.0266 -178.8522 0.2249 0.3043 179.3814 -1.3555 179.2379 178.6125 -0.7941 -1.1286 179.1715 179.793 0.0931 0.5049 -179.3645 179.9117 0.0424 0.7144 -179.4163 -179.586 0.2834 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00178 0.00373 0.00526 0.00582 0.00818 0.01201 0.01256 0.01306 0.01584 0.01745 0.01756 0.01803 0.01822 0.01834 0.02065 0.02158 0.02230 0.02306 0.02338 0.02443 0.02499 0.02521 0.02613 0.02694 0.02720 0.02737 0.02800 0.02814 0.02841 0.02859 0.02906 0.02916 0.02943 0.03002 0.03824 0.06326 0.06352 0.06407 0.06492 0.11122 0.11129 0.11176 0.11619 0.11731 0.11799 0.12200 0.12279 0.12407 0.12483 0.12502 0.12814 0.12979 0.12984 0.13081 0.13483 0.14931 0.15255 0.16054 0.16998 0.17545 0.17875 0.18320 0.18812 0.19212 0.19288 0.19347 0.19493 0.19551 0.19598 0.19703 0.19767 0.20793 0.21197 0.21970 0.23848 0.26894 0.27992 0.28075 0.29349 0.29714 0.30571 0.31868 0.32512 0.33582 0.34461 0.34811 0.34927 0.36217 0.36262 0.36282 0.36339 0.36455 0.36473 0.36522 0.36550 0.36555 0.36580 0.36720 0.36731 0.36748 0.36931 0.37342 0.39590 0.40268 0.40711 0.42266 0.42426 0.42855 0.42942 0.46343 0.47953 0.48077 0.48142 0.48565 0.48695 0.50012 0.52316 0.52361 0.52912 0.55862 Angle between quadratic step and forces= 69.84 degrees. 1 2 0.00025759 0.00000005 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 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 2.62841 2.62850 2.05021 2.65327 2.05452 2.68613 2.95873 2.65566 2.62986 2.62710 2.04856 2.05301 2.74171 2.72998 2.96547 2.96920 2.06310 2.07105 2.07907 2.06500 2.08394 2.06677 2.65726 2.65790 2.62899 2.05296 2.62856 2.05401 2.63301 2.05188 2.63306 2.05186 2.05225 2.65589 2.65469 2.62606 2.05365 2.63182 2.05383 2.63515 2.05213 2.63084 2.05209 2.05238 2.06945 2.10555 2.10817 2.13805 2.07857 2.06559 2.05934 2.04054 2.17246 2.08064 2.09651 2.10599 2.10791 2.09896 2.07585 2.10808 2.09675 2.07801 2.11545 2.09113 1.98262 2.08473 2.09379 2.10278 1.93135 1.94426 1.92917 1.88691 1.87403 1.89604 1.92779 1.97738 1.89624 1.89689 1.87963 1.88298 2.13269 2.10307 2.04743 2.12058 2.08125 2.08127 2.12212 2.07673 2.08433 2.09247 2.09545 2.09526 2.09093 2.09642 2.09579 2.09252 2.09526 2.09540 2.10576 2.12894 2.04839 2.12110 2.07638 2.08571 2.12097 2.08229 2.07981 2.09274 2.09564 2.09476 2.09159 2.09526 2.09632 2.09127 2.09589 2.09603 -0.02571 -3.11896 3.11007 0.01682 -0.02569 -3.13856 3.12173 0.00885 0.07716 -2.91382 -3.11243 0.17977 -0.07766 3.07464 2.90093 -0.22996 -0.82548 2.25043 2.47752 -0.72975 0.02988 3.13835 -3.12247 -0.01401 -0.75469 2.86799 2.39776 -0.26275 0.02310 3.13627 -3.08580 0.02738 0.13982 2.23952 -1.93390 2.82790 -1.35560 0.75417 -0.76966 1.36309 -2.82775 2.81853 -1.33191 0.76044 2.58737 -0.55283 -0.48819 2.65479 -0.48558 2.64082 2.58965 -0.56715 -3.13802 -0.01000 0.00222 3.13024 -3.12413 0.01551 0.01879 -3.12475 -0.01850 3.12682 3.13667 -0.00120 -0.02336 3.12688 3.12018 -0.01276 0.01403 -3.13153 -3.13129 0.00634 0.00652 -3.13111 3.13947 0.00184 -3.13968 0.00247 0.01643 -3.12460 -3.12156 0.00393 0.00531 3.13080 -0.02366 3.12829 3.11738 -0.01386 -0.01970 3.12713 3.13798 0.00163 0.00881 -3.13050 3.14005 0.00074 0.01247 -3.13140 -3.13437 0.00495 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -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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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00004 -0.00002 -0.00002 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 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 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00006 -0.00004 0.00002 -0.00003 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00003 0.00006 -0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00003 -0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00002 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00003 -0.00003 -0.00004 -0.00005 0.00005 0.00000 0.00007 0.00002 -0.00006 -0.00001 -0.00006 -0.00002 -0.00004 -0.00006 0.00001 -0.00001 -0.00025 -0.00043 -0.00030 -0.00048 0.00001 0.00001 0.00002 0.00002 0.00057 0.00054 0.00054 0.00076 0.00073 0.00072 0.00047 0.00047 0.00046 0.00029 0.00030 0.00029 0.00010 0.00008 0.00005 0.00004 -0.00007 -0.00010 -0.00002 -0.00006 -0.00002 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00001 0.00002 -0.00000 0.00001 0.00001 0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00004 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00000 -0.00000 0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00004 -0.00002 -0.00002 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 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 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00006 -0.00004 0.00002 -0.00003 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00003 0.00006 -0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00003 -0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00002 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00003 -0.00003 -0.00004 -0.00005 0.00005 0.00000 0.00007 0.00002 -0.00006 -0.00001 -0.00006 -0.00002 -0.00004 -0.00006 0.00001 -0.00001 -0.00025 -0.00043 -0.00030 -0.00048 0.00001 0.00001 0.00002 0.00002 0.00057 0.00054 0.00054 0.00076 0.00073 0.00072 0.00047 0.00047 0.00046 0.00029 0.00030 0.00029 0.00010 0.00008 0.00005 0.00004 -0.00007 -0.00010 -0.00002 -0.00006 -0.00002 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00001 0.00002 -0.00000 0.00001 0.00001 0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00004 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00000 -0.00000 0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 2.62840 2.62850 2.05021 2.65327 2.05452 2.68613 2.95873 2.65565 2.62986 2.62710 2.04856 2.05301 2.74167 2.72996 2.96545 2.96919 2.06310 2.07105 2.07909 2.06499 2.08394 2.06678 2.65726 2.65791 2.62899 2.05296 2.62855 2.05400 2.63302 2.05188 2.63306 2.05186 2.05225 2.65589 2.65470 2.62606 2.05365 2.63182 2.05383 2.63516 2.05213 2.63084 2.05209 2.05238 2.06946 2.10554 2.10816 2.13806 2.07856 2.06559 2.05932 2.04060 2.17241 2.08065 2.09648 2.10600 2.10791 2.09894 2.07587 2.10806 2.09675 2.07802 2.11548 2.09118 1.98262 2.08474 2.09376 2.10280 1.93137 1.94424 1.92920 1.88689 1.87404 1.89603 1.92779 1.97739 1.89625 1.89688 1.87964 1.88296 2.13268 2.10308 2.04742 2.12058 2.08124 2.08128 2.12211 2.07674 2.08433 2.09247 2.09545 2.09526 2.09094 2.09642 2.09579 2.09252 2.09527 2.09540 2.10578 2.12893 2.04838 2.12110 2.07639 2.08570 2.12097 2.08231 2.07979 2.09274 2.09563 2.09476 2.09160 2.09525 2.09632 2.09126 2.09589 2.09604 -0.02571 -3.11895 3.11009 0.01685 -0.02567 -3.13855 3.12172 0.00885 0.07714 -2.91385 -3.11247 0.17972 -0.07761 3.07464 2.90100 -0.22994 -0.82553 2.25043 2.47746 -0.72977 0.02984 3.13829 -3.12247 -0.01402 -0.75494 2.86756 2.39746 -0.26323 0.02311 3.13628 -3.08577 0.02740 0.14040 2.24006 -1.93336 2.82866 -1.35487 0.75489 -0.76919 1.36356 -2.82729 2.81882 -1.33161 0.76073 2.58747 -0.55275 -0.48814 2.65483 -0.48565 2.64071 2.58962 -0.56720 -3.13804 -0.01001 0.00222 3.13024 -3.12413 0.01550 0.01878 -3.12477 -0.01849 3.12684 3.13667 -0.00119 -0.02335 3.12690 3.12021 -0.01273 0.01402 -3.13154 -3.13131 0.00632 0.00652 -3.13111 3.13946 0.00183 -3.13970 0.00243 0.01644 -3.12461 -3.12155 0.00393 0.00529 3.13077 -0.02366 3.12829 3.11739 -0.01384 -0.01969 3.12715 3.13800 0.00164 0.00881 -3.13051 3.14005 0.00073 0.01247 -3.13140 -3.13437 0.00494 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.001211 0.000258 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.199208e-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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 13 17 17 17 21 21 22 22 23 23 24 24 25 25 26 29 29 30 30 31 31 32 32 33 33 34 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 29 14 15 16 18 19 20 22 23 24 42 25 40 26 27 26 28 41 30 31 32 39 33 37 34 35 34 36 38 1.3909 1.3909 1.0849 1.4041 1.0872 1.4214 1.5657 1.4053 1.3917 1.3902 1.0841 1.0864 1.4509 1.4446 1.5693 1.5712 1.0917 1.096 1.1002 1.0928 1.1028 1.0937 1.4062 1.4065 1.3912 1.0864 1.391 1.0869 1.3933 1.0858 1.3934 1.0858 1.086 1.4054 1.4048 1.3897 1.0867 1.3927 1.0868 1.3945 1.0859 1.3922 1.0859 1.0861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 13 3 3 21 11 11 11 14 14 15 11 11 11 18 18 19 12 12 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 12 12 30 29 29 32 29 29 33 30 30 34 31 31 34 32 32 33 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 29 29 14 15 16 15 16 16 18 19 20 19 20 20 22 23 23 24 42 42 25 40 40 26 27 27 26 28 28 25 41 41 30 31 31 32 39 39 33 37 37 34 35 35 34 36 36 33 38 38 118.571 120.639 120.7891 122.5013 119.093 118.3496 117.9913 116.9144 124.4725 119.2116 120.1211 120.6644 120.7742 120.2618 118.9373 120.7838 120.1349 119.0612 121.2063 119.8127 113.5959 119.4465 119.9651 120.4801 110.6584 111.3981 110.5333 108.112 107.3737 108.6353 110.4541 113.2957 108.6468 108.6835 107.6951 107.887 122.1939 120.4972 117.3089 121.5005 119.2469 119.2481 121.5884 118.988 119.4235 119.8898 120.0603 120.0496 119.8017 120.1163 120.0802 119.8927 120.0496 120.0573 120.6512 121.9794 117.3639 121.5298 118.9677 119.5025 121.5229 119.3066 119.1642 119.9051 120.0712 120.021 119.8395 120.0494 120.1105 119.8207 120.0854 120.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 17 17 17 4 4 4 13 13 13 3 3 29 29 3 3 21 21 12 12 23 23 12 12 22 22 21 21 42 42 21 21 40 40 22 22 27 27 23 23 28 28 12 12 31 31 12 12 30 30 29 29 39 39 29 29 37 37 30 30 35 35 31 31 36 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 29 29 29 29 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 34 34 34 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 29 21 29 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 20 22 23 22 23 30 31 30 31 24 42 24 42 25 40 25 40 26 27 26 27 26 28 26 28 25 41 25 41 24 41 24 41 32 39 32 39 33 37 33 37 34 35 34 35 34 36 34 36 33 38 33 38 32 38 32 -1.473 -178.7031 178.1939 0.9637 -1.472 -179.8263 178.8617 0.5073 4.4212 -166.9497 -178.329 10.3001 -4.4495 176.1637 166.211 -13.1757 -47.2963 128.9404 141.9516 -41.8117 1.7121 179.8139 -178.9046 -0.8027 -43.2407 164.3235 137.3815 -15.0543 1.3235 179.6953 -176.8031 1.5687 8.0113 128.3149 -110.8043 162.0265 -77.6699 43.2109 -44.0982 78.0992 -162.0181 161.4898 -76.3127 43.57 148.2454 -31.6746 -27.9715 152.1085 -27.8216 151.3077 148.3757 -32.495 -179.7952 -0.5731 0.1272 179.3494 -178.9997 0.8888 1.0764 -179.035 -1.06 179.1536 179.7179 -0.0685 -1.3385 179.1572 178.7734 -0.7309 0.8037 -179.4233 -179.4099 0.3631 0.3738 -179.3991 179.8783 0.1053 -179.8902 0.1417 0.9415 -179.0266 -178.8522 0.2249 0.3043 179.3814 -1.3555 179.2379 178.6125 -0.7941 -1.1286 179.1715 179.793 0.0931 0.5049 -179.3645 179.9117 0.0424 0.7144 -179.4163 -179.586 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.390893 0.000000 2.450424 1.404050 0.000000 2.821287 2.421824 1.421440 0.000000 2.417995 2.767945 2.438271 1.405312 0.000000 1.390940 2.391606 2.810948 2.430386 1.390201 0.000000 1.084926 2.156321 3.429809 3.906185 3.403642 2.157939 0.000000 2.141759 1.087204 2.145478 3.403918 3.855120 3.375808 2.472538 0.000000 3.389816 3.851263 3.425945 2.164611 1.084052 2.136868 4.285476 4.938444 0.000000 2.152272 3.382063 3.897252 3.406816 2.140139 1.086406 2.491733 4.280103 2.442575 0.000000 4.212612 3.699447 2.437750 1.391664 2.430329 3.702328 5.297426 4.575770 2.674165 4.568409 0.000000 3.833574 2.532375 1.565694 2.644097 3.899577 4.355523 4.677391 2.673547 4.792846 5.439333 3.020847 0.000000 5.108181 4.334662 2.998232 2.476686 3.659095 4.821431 6.163117 5.012440 3.943351 5.738350 1.450851 3.029958 0.000000 4.770007 3.828340 2.593790 2.567256 3.826648 4.757346 5.759278 4.345514 4.343486 5.743531 2.101075 2.459077 1.091748 0.000000 5.904606 5.017443 3.623088 3.252385 4.499058 5.675252 6.958631 5.596201 4.761992 6.613139 2.113369 3.233824 1.095950 1.771143 0.000000 5.710112 5.088975 3.853551 3.145127 4.068825 5.272452 6.748851 5.813526 4.137042 6.080303 2.105982 4.050859 1.100198 1.766261 1.783853 0.000000 5.087841 4.869272 3.744450 2.454135 2.845300 4.230992 6.146359 5.833809 2.509741 4.849863 1.444641 4.410692 2.422790 3.346295 2.848996 2.580345 0.000000 4.951641 4.913074 3.950732 2.659504 2.706285 3.990081 5.958118 5.908946 2.257739 4.488805 2.093902 4.737068 3.345531 4.177705 3.693507 3.647218 1.092751 0.000000 5.339696 5.293844 4.295022 2.932243 2.995630 4.340082 6.357435 6.301866 2.397368 4.807428 2.136159 5.134729 2.866245 3.721710 3.488876 2.614595 1.102774 1.783893 0.000000 6.067092 5.704978 4.461539 3.330691 3.908728 5.287523 7.138148 6.596778 3.592071 5.929834 2.072073 4.808466 2.546780 3.612312 2.569050 2.631811 1.093687 1.765440 1.775707 0.000000 4.536999 3.154559 2.707347 3.953863 5.120633 5.350978 5.165557 2.786540 6.071187 6.414314 4.369341 1.569259 4.026077 3.139205 4.210641 4.901636 5.803655 6.234214 6.412736 6.170902 0.000000 5.661837 4.285433 3.945982 5.203379 6.383099 6.568013 6.177681 3.710652 7.338362 7.620939 5.530258 2.605989 5.132318 4.317346 5.080021 6.041823 6.923930 7.305490 7.628268 7.169507 1.406159 0.000000 4.554301 3.318861 3.136014 4.291983 5.301026 5.408697 5.080227 2.920949 6.239408 6.408674 4.803961 2.584776 4.338475 3.287322 4.760847 4.980471 6.234197 6.772197 6.629046 6.701290 1.406499 2.402139 0.000000 6.583053 5.253256 5.100282 6.390435 7.521615 7.599431 6.961887 4.519100 8.498074 8.622290 6.748265 3.890617 6.221038 5.304612 6.198278 7.025789 8.165028 8.605221 8.795009 8.414408 2.440703 1.391202 2.779082 0.000000 5.667493 4.507765 4.504650 5.671147 6.628402 6.628002 6.021421 3.909750 7.567858 7.577509 6.160446 3.876824 5.571912 4.492966 5.926943 6.121836 7.581769 8.153375 7.935156 8.010198 2.441848 2.781082 1.390972 2.412035 0.000000 6.589735 5.349365 5.328797 6.587744 7.629063 7.628784 6.898222 4.607190 8.599764 8.606742 7.015745 4.389504 6.405393 5.374849 6.561114 7.057605 8.451920 8.978692 8.929158 8.784442 2.820374 2.410137 2.408885 1.393331 1.393356 0.000000 7.501718 6.181376 6.041385 7.332740 8.476408 8.544278 7.836355 5.403296 9.454035 9.562722 7.649760 4.756477 7.120719 6.256405 6.987336 7.950503 9.040966 9.447119 9.727292 9.227659 3.420783 2.151220 3.864833 1.085806 3.396725 2.153022 0.000000 6.028611 5.027920 5.130180 6.190281 7.025347 6.958914 6.302562 4.481558 7.922925 7.832567 6.707140 4.736056 6.085719 4.995165 6.551132 6.480762 8.084305 8.703253 8.305013 8.560643 3.422029 3.866868 2.151598 3.396934 1.085796 2.153360 4.294922 0.000000 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6.347670 8.694943 7.529722 8.622978 9.672497 7.738169 5.547278 9.556978 8.042125 4.287521 0.000000 6.027296 4.677355 4.244190 5.422852 6.620956 6.867194 6.572416 4.174653 7.541890 7.917191 5.660058 2.798966 5.368329 4.725485 5.145435 6.360494 6.969644 7.253958 7.791242 7.126153 2.156437 1.086380 3.390765 2.143026 3.867417 3.390138 2.465906 4.953207 2.838029 3.890485 2.748925 4.641780 3.750239 4.587150 5.584187 4.227066 2.515385 5.503330 4.458080 4.292902 4.285792 0.000000 0.3315957 0.2672831 0.1783246 1 -853.529513877 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.52D-14 1.00D-09 XBig12= 1.37D+02 3.55D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.52D-14 1.00D-09 XBig12= 1.03D+01 5.97D-01. 126 vectors produced by pass 2 Test12= 2.52D-14 1.00D-09 XBig12= 1.80D-01 6.39D-02. 126 vectors produced by pass 3 Test12= 2.52D-14 1.00D-09 XBig12= 1.87D-03 6.01D-03. 126 vectors produced by pass 4 Test12= 2.52D-14 1.00D-09 XBig12= 1.10D-05 2.87D-04. 126 vectors produced by pass 5 Test12= 2.52D-14 1.00D-09 XBig12= 4.78D-08 1.61D-05. 113 vectors produced by pass 6 Test12= 2.52D-14 1.00D-09 XBig12= 2.36D-10 1.10D-06. 20 vectors produced by pass 7 Test12= 2.52D-14 1.00D-09 XBig12= 9.74D-13 7.68D-08. 3 vectors produced by pass 8 Test12= 2.52D-14 1.00D-09 XBig12= 4.50D-15 4.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 892 with 129 vectors. Isotropic polarizability for W= 0.000000 259.52 Bohr**3. 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0.23061 0.00812 0.01022 0.00724 0.00456 0.00500 0.53266 0.32500 0.00605 0.00382 0.00212 0.53266 0.32508 0.00274 0.00239 0.00686 1.99710 0.67134 0.72655 0.58064 0.75976 0.53223 0.14642 0.36115 0.16441 0.00786 0.00916 0.00423 0.00519 0.00517 1.99661 0.68233 0.72346 0.56881 0.75343 0.50988 0.28465 0.39215 0.19285 0.01087 0.00976 0.00683 0.00477 0.00381 1.99666 0.67969 0.72735 0.58285 0.73682 0.51979 0.23918 0.37877 0.26806 0.00842 0.01252 0.00409 0.00574 0.00527 1.99654 0.67751 0.73059 0.59214 0.73978 0.49385 0.21844 0.39453 0.25370 0.00887 0.01109 0.00390 0.00547 0.00533 1.99653 0.67728 0.71984 0.59344 0.74890 0.49307 0.27728 0.40601 0.18284 0.01045 0.00934 0.00647 0.00444 0.00394 1.99653 0.68031 0.73228 0.58062 0.74099 0.50080 0.22434 0.39476 0.24558 0.00823 0.01113 0.00537 0.00486 0.00555 0.53296 0.32845 0.00323 0.00252 0.00625 0.53285 0.32830 0.00690 0.00318 0.00191 0.53137 0.33606 0.00316 0.00254 0.00653 0.53309 0.32548 0.00317 0.00322 0.00559 0.53136 0.33526 0.00737 0.00297 0.00192 0.53076 0.33489 0.00651 0.00366 0.00205 0.53290 0.32222 0.00347 0.00360 0.00489 0.53087 0.33147 0.00266 0.00238 0.00721 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 C C C C C C H H H H N B C H H H C H H H C C C C C C H H C C C C C C H H H H H H H H -0.136977 -0.167853 -0.039959 0.248243 -0.162642 -0.138807 0.120264 0.121201 0.117423 0.126032 -0.467397 0.115474 -0.221171 0.137616 0.139710 0.120706 -0.219931 0.140313 0.116698 0.138941 0.017854 -0.160977 -0.156188 -0.128816 -0.126409 -0.129224 0.130352 0.130266 0.028794 -0.140214 -0.165220 -0.131740 -0.129833 -0.131348 0.126600 0.126847 0.120341 0.129450 0.121127 0.122129 0.132912 0.125414 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 13 17 21 22 23 24 25 26 29 30 31 32 33 34 C C C C C C N B C C C C C C C C C C C C C C -0.016713 -0.046652 -0.039959 0.248243 -0.045219 -0.012775 -0.467397 0.115474 0.176861 0.176021 0.017854 -0.035563 -0.034059 0.001535 0.003856 0.003687 0.028794 -0.019087 -0.044879 -0.005140 -0.002985 -0.001898 0.00000 301.581 -7.013 221.411 4.524 -62.647 255.564 284.630 -1.180 218.251 4.672 -44.524 247.229 -9.1286 -7.2858 -0.0007 -0.0006 -0.0004 3.7898 29.8608 40.3409 56.8594 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.8577 40.2786 56.8533 59.5958 67.1018 77.0266 91.2773 127.6943 151.2093 178.0078 201.1785 222.6596 234.8013 254.8615 268.3989 286.2757 307.0671 333.0991 397.5873 414.5042 422.6458 430.6145 468.1051 484.9605 507.4243 541.2350 563.0029 620.2735 628.3745 636.8222 639.9972 663.6633 696.4779 724.2753 724.9000 762.7604 769.9421 779.7481 788.6291 801.3288 881.5982 886.6391 888.0692 910.3431 917.3803 965.2537 968.8278 980.8045 1000.0705 1007.0002 1009.8972 1012.6545 1023.6551 1024.3730 1027.0193 1030.9387 1068.3218 1072.3260 1088.9176 1104.0372 1118.0355 1118.5411 1128.6466 1142.5280 1166.9044 1174.1310 1193.3459 1194.2951 1196.6757 1202.7654 1221.4243 1225.0641 1259.0023 1282.8959 1289.3201 1318.5672 1331.7617 1337.9073 1357.7859 1367.2811 1370.0900 1416.7108 1465.5271 1479.0879 1484.4950 1489.1498 1499.6535 1507.7238 1510.4892 1521.6766 1532.4939 1543.9335 1548.1805 1560.9364 1643.6555 1653.7670 1655.7551 1678.1306 1684.8215 1686.6312 2992.6161 3014.1342 3092.9494 3107.0478 3156.5711 3159.5869 3200.1701 3200.7146 3202.1304 3204.4050 3206.1242 3207.8729 3213.0727 3213.7224 3221.7014 3223.4545 3231.8913 3232.3810 3233.2972 3241.7823 4.1609 3.8806 4.2544 4.3593 4.4596 3.8376 3.0504 3.1533 2.8247 4.1212 4.7730 2.1334 3.7199 1.3985 2.8752 3.9525 2.3518 2.8486 2.5838 2.8661 2.8869 3.9505 3.6645 3.7854 4.3552 3.6849 3.3414 6.3386 6.3210 6.3155 6.4522 4.6234 5.7764 1.5680 1.7190 2.3214 2.2780 2.3508 2.0309 2.5431 1.4463 1.2556 1.2493 5.0696 5.1785 1.4064 1.3991 1.3681 3.0693 1.2849 1.3810 1.3845 6.0146 5.1550 1.3336 1.2936 2.4261 2.0872 2.1513 1.3738 1.6161 1.7002 1.9752 1.2966 1.4341 2.2792 1.1190 1.1170 1.2194 1.5323 1.1268 1.1300 2.5778 3.6330 3.3430 2.6497 2.8569 3.2052 4.5699 1.8686 1.6784 2.4742 1.1592 1.4856 2.1137 2.1795 1.4296 1.1897 1.0808 1.0860 1.3989 2.2184 2.2664 1.9163 5.8894 5.2711 5.3905 5.7363 5.7860 5.7432 1.0537 1.0464 1.0935 1.0818 1.1037 1.0996 1.0870 1.0852 1.0854 1.0877 1.0879 1.0896 1.0915 1.0916 1.0953 1.0953 1.0952 1.0993 1.0994 1.0944 0.0022 0.0037 0.0081 0.0091 0.0118 0.0134 0.0150 0.0303 0.0381 0.0769 0.1138 0.0623 0.1208 0.0535 0.1220 0.1909 0.1307 0.1862 0.2406 0.2901 0.3038 0.4316 0.4731 0.5245 0.6607 0.6360 0.6240 1.4368 1.4705 1.5090 1.5571 1.1998 1.6509 0.4846 0.5322 0.7958 0.7956 0.8421 0.7442 0.9621 0.6623 0.5815 0.5805 2.4753 2.5677 0.7721 0.7738 0.7754 1.8086 0.7677 0.8299 0.8365 3.7133 3.1871 0.8288 0.8100 1.6314 1.4140 1.5030 0.9866 1.1902 1.2533 1.4824 0.9972 1.1505 1.8513 0.9389 0.9387 1.0289 1.3060 0.9905 0.9992 2.4074 3.5229 3.2742 2.7143 2.9854 3.3804 4.9638 2.0581 1.8562 2.9258 1.4669 1.9149 2.7444 2.8476 1.8943 1.5934 1.4529 1.4816 1.9357 3.1157 3.2006 2.7510 9.3744 8.4938 8.7071 9.5178 9.6770 9.6260 5.5598 5.6013 6.1632 6.1533 6.4794 6.4676 6.5589 6.5503 6.5570 6.5807 6.5887 6.6060 6.6389 6.6423 6.6983 6.7054 6.7397 6.7675 6.7720 6.7763 0.6828 0.3252 0.0463 0.7212 0.0467 0.2040 3.6593 2.3792 3.7219 1.8990 0.9171 0.8249 0.7650 0.6968 1.6254 0.7488 7.1568 0.4248 2.3687 0.8460 0.4889 0.0750 1.5109 1.4488 0.8946 3.2949 9.9117 31.8708 16.5137 2.6963 1.7932 28.5243 2.1158 73.1984 13.8334 15.3862 16.7623 13.1801 38.7767 11.8201 0.6440 1.5002 1.3368 55.0500 44.2408 0.9928 0.7786 0.9683 34.6818 0.4799 2.4420 2.9679 1.6920 0.7667 0.0538 0.1515 1.5340 2.8452 10.3639 11.6713 3.4486 6.7439 3.2511 3.8505 47.4061 6.3600 0.9022 1.0252 27.1149 15.9338 15.6335 7.0413 174.2260 312.3811 101.7137 36.3603 24.4797 25.6827 19.5471 2.2182 2.2351 42.6109 7.1177 122.7734 22.5272 36.2759 34.9717 20.7688 15.6299 25.5337 12.6162 2.2931 1.9995 211.3750 54.2445 1.4196 3.7908 168.7353 27.8884 36.5569 117.8693 111.1241 46.4233 26.3445 14.1887 26.3822 9.1675 3.0363 1.5671 2.8926 3.8459 17.5448 10.6304 7.3104 49.4071 45.7979 42.1291 30.3665 28.8512 19.6108 -0.02 -0.01 -0.15 -0.02 -0.04 -0.12 -0.00 -0.03 -0.03 0.02 0.01 0.03 0.03 0.04 -0.00 0.00 0.03 -0.09 -0.04 -0.01 -0.23 -0.04 -0.06 -0.16 0.04 0.07 0.04 0.00 0.06 -0.12 0.06 0.01 0.11 -0.00 -0.02 -0.02 0.04 -0.07 0.17 0.02 -0.13 0.12 0.06 -0.04 0.21 0.04 -0.11 0.23 0.09 0.07 0.18 0.09 0.14 0.14 0.09 0.04 0.21 0.10 0.08 0.24 0.00 0.01 0.00 0.06 0.10 0.05 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Gaussian 16 GINC-IRENE3817 ZOUBRITL Me_Ph ES64L-G16RevC.01 14-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=4,ReadFC) Pop=(Regular,Orbitals=20,CHelpG) Guess=TCheck Geom=Check 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 0 265.03169999999983 AuxInfo=1/0/N:13,17,26,34,24,25,32,33,1,6,22,23,30,31,2,5,21,29,3,4,12,11/E:(1,2)(3,4)(5,6,7,8)(11,12,13,14)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:42nC3C3C3C3C3C3HHHHNBCHHHCHHHC3C3C3C3C3C3HHC3C3C3C3C3C3HHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s21;s21;s22;s23;s24s25;s24;s25;s12;s29;s29;s30;s31;s32s33;s32;s33;s31;s34;s30;s23;s26;s22;/rC:-.6852,.8344,.4611;.6943,.9407,.6035;1.395,2.1198,.3034;.6425,3.2664,-.0703;-.7507,3.1545,-.2168;-1.3978,1.9498,.0335;-1.1926,-.1006,.674;1.2622,.0682,.9167;-1.3416,4.0187,-.4982;-2.4765,1.8959,-.0837;1.2851,4.4793,-.2995;2.9539,2.0123,.2051;2.3331,4.9536,.5847;2.6052,4.1824,1.3079;3.2343,5.2289,.025;1.9906,5.831,1.1532;.5925,5.5388,-.9958;.0619,5.1416,-1.8646;-.127,6.081,-.3599;1.3306,6.2599,-1.3581;3.7476,1.2585,1.3296;4.9375,.5573,1.0652;3.2819,1.2619,2.6567;5.6274,-.1096,2.0725;3.978,.6187,3.6748;5.1519,-.0723,3.3817;6.5367,-.6553,1.8396;3.6037,.648,4.6936;3.7017,2.5785,-1.0554;3.0565,2.6428,-2.3024;5.0216,3.0544,-.9861;3.7012,3.138,-3.4295;5.6673,3.576,-2.1043;5.0091,3.6114,-3.3306;3.1842,3.1654,-4.3841;6.6835,3.9496,-2.0205;5.547,3.0289,-.035;5.5121,4.0086,-4.2074;2.0295,2.2965,-2.3821;2.3563,1.7822,2.8888;5.6935,-.5842,4.1717;5.32,.5252,.0489; NProcShared=64 Mem=60GB OldChk=Me_Ph_DZ.chk Chk=Me_Ph.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 Me_Ph Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_Ph.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 4 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00374 0.00572 0.00580 0.00812 0.01202 0.01271 0.01309 0.01587 0.01743 0.01761 0.01803 0.01822 0.01834 0.02079 0.02158 0.02253 0.02311 0.02364 0.02447 0.02504 0.02521 0.02643 0.02709 0.02734 0.02756 0.02801 0.02830 0.02842 0.02900 0.02916 0.02921 0.03000 0.03138 0.03968 0.06322 0.06350 0.06404 0.06492 0.11122 0.11145 0.11176 0.11716 0.11772 0.11822 0.12271 0.12316 0.12407 0.12500 0.12530 0.12818 0.12983 0.13073 0.13134 0.13475 0.14958 0.15279 0.16048 0.16996 0.17546 0.17875 0.18310 0.18800 0.19213 0.19289 0.19347 0.19543 0.19551 0.19600 0.19698 0.19793 0.20807 0.21837 0.22601 0.23867 0.26900 0.28050 0.28083 0.29701 0.30272 0.31847 0.32498 0.33113 0.33578 0.34455 0.34808 0.34935 0.36213 0.36246 0.36280 0.36393 0.36461 0.36464 0.36520 0.36553 0.36572 0.36696 0.36723 0.36744 0.36925 0.37228 0.37663 0.39585 0.40266 0.40722 0.42285 0.42799 0.42859 0.43267 0.46366 0.47964 0.48076 0.48232 0.48560 0.48662 0.49948 0.51691 0.52338 0.52795 0.55868 -7.62886526e-09 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 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 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 2.62515 2.62461 2.04782 2.64902 2.05215 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0.00000 -0.00001 0.00000 -0.00002 -0.00001 2.62516 2.62461 2.04783 2.64903 2.05215 2.68323 2.95615 2.65385 2.62442 2.62327 2.04567 2.05064 2.74182 2.73026 2.96390 2.96751 2.06037 2.06839 2.07719 2.06274 2.08204 2.06399 2.65286 2.65349 2.62575 2.05048 2.62499 2.05162 2.62890 2.04956 2.62927 2.04952 2.04986 2.65132 2.64989 2.62296 2.05145 2.62785 2.05142 2.63108 2.04979 2.62728 2.04977 2.04999 2.06935 2.10534 2.10847 2.13787 2.07691 2.06736 2.06093 2.03669 2.17330 2.07813 2.09967 2.10533 2.10917 2.09955 2.07410 2.10799 2.09665 2.07822 2.11529 2.09095 1.98129 2.08640 2.09309 2.10161 1.93477 1.94225 1.92576 1.88810 1.87382 1.89719 1.93008 1.97335 1.89501 1.89851 1.88006 1.88408 2.12976 2.10448 2.04893 2.11943 2.08347 2.08018 2.12101 2.07928 2.08289 2.09301 2.09530 2.09487 2.09150 2.09626 2.09538 2.09211 2.09550 2.09557 2.10536 2.12769 2.05005 2.11999 2.07878 2.08442 2.11988 2.08460 2.07855 2.09303 2.09554 2.09457 2.09216 2.09524 2.09576 2.09089 2.09609 2.09620 -0.02451 -3.11618 3.11020 0.01853 -0.02629 -3.14017 3.12219 0.00832 0.07685 -2.90476 -3.11440 0.18717 -0.07861 3.07359 2.88937 -0.24161 -0.82733 2.24524 2.48568 -0.72493 0.03137 -3.13969 -3.12088 -0.00875 -0.73958 2.88745 2.41279 -0.24336 0.02234 3.13651 -3.09020 0.02396 0.15046 2.25261 -1.92300 2.83471 -1.34633 0.76124 -0.79031 1.34337 -2.84950 2.80163 -1.34787 0.74245 2.56464 -0.57099 -0.50758 2.63997 -0.50047 2.62729 2.57149 -0.58394 -3.13051 -0.00492 0.00530 3.13089 -3.12862 0.01050 0.01867 -3.12539 -0.02204 3.12433 3.13552 -0.00129 -0.02574 3.12619 3.11832 -0.01293 0.01498 -3.13055 -3.13139 0.00627 0.00850 -3.12916 3.13976 0.00210 -3.14068 0.00221 0.01415 -3.12614 -3.11846 0.00411 0.00972 3.13229 -0.02458 3.12776 3.11572 -0.01513 -0.02305 3.12533 3.13750 0.00270 0.01091 -3.12946 -3.14142 0.00139 0.01248 -3.13033 -3.13590 0.00447 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000003 0.001373 0.000239 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.130137e-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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 13 17 17 17 21 21 22 22 23 23 24 24 25 25 26 29 29 30 30 31 31 32 32 33 33 34 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 29 14 15 16 18 19 20 22 23 24 42 25 40 26 27 26 28 41 30 31 32 39 33 37 34 35 34 36 38 1.3892 1.3889 1.0837 1.4018 1.086 1.4199 1.5643 1.4044 1.3888 1.3882 1.0825 1.0852 1.4509 1.4448 1.5684 1.5703 1.0903 1.0945 1.0992 1.0916 1.1018 1.0922 1.4038 1.4042 1.3895 1.0851 1.3891 1.0857 1.3912 1.0846 1.3913 1.0846 1.0847 1.403 1.4023 1.388 1.0856 1.3906 1.0856 1.3923 1.0847 1.3903 1.0847 1.0848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 13 3 3 21 11 11 11 14 14 15 11 11 11 18 18 19 12 12 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 12 12 30 29 29 32 29 29 33 30 30 34 31 31 34 32 32 33 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 29 29 14 15 16 15 16 16 18 19 20 19 20 20 22 23 23 24 42 42 25 40 40 26 27 27 26 28 28 25 41 41 30 31 31 32 39 39 33 37 37 34 35 35 34 36 36 33 38 38 118.565 120.6273 120.8065 122.4906 118.9981 118.4514 118.0828 116.6947 124.5194 119.0683 120.302 120.6269 120.8461 120.2954 118.8374 120.7792 120.1291 119.073 121.1965 119.802 113.5189 119.5422 119.9233 120.4151 110.8544 111.2822 110.3381 108.1803 107.3618 108.7013 110.5853 113.0644 108.5758 108.7767 107.7195 107.9496 122.0274 120.5768 117.3949 121.434 119.3754 119.1843 121.5253 119.1336 119.341 119.9207 120.0518 120.027 119.834 120.1068 120.0565 119.8689 120.0632 120.0675 120.6273 121.9089 117.4592 121.4662 119.1055 119.4282 121.4602 119.4401 119.0908 119.922 120.0654 120.0097 119.8725 120.0481 120.0783 119.7989 120.0973 120.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 17 17 17 4 4 4 13 13 13 3 3 29 29 3 3 21 21 12 12 23 23 12 12 22 22 21 21 42 42 21 21 40 40 22 22 27 27 23 23 28 28 12 12 31 31 12 12 30 30 29 29 39 39 29 29 37 37 30 30 35 35 31 31 36 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 29 29 29 29 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 34 34 34 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 29 21 29 6 9 6 9 13 17 13 17 1 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-179.3043 -179.9909 0.0794 0.7156 -179.3547 -179.673 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 11 7 No pseudopotential on this center. 12 5 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 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 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 6 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 6 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No 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3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 25 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 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 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 30 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 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 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 33 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 34 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 35 H 1S 2S 3S 4S 5PX 5PY 5PZ 36 H 1S 2S 3S 4S 5PX 5PY 5PZ 37 H 1S 2S 3S 4S 5PX 5PY 5PZ 38 H 1S 2S 3S 4S 5PX 5PY 5PZ 39 H 1S 2S 3S 4S 5PX 5PY 5PZ 40 H 1S 2S 3S 4S 5PX 5PY 5PZ 41 H 1S 2S 3S 4S 5PX 5PY 5PZ 42 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 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|12 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|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 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 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 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|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 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|30 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|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 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|33 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|34 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|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 H 1S|2S|3S|4S|5PX|5PY|5PZ|40 H 1S|2S|3S|4S|5PX|5PY|5PZ|41 H 1S|2S|3S|4S|5PX|5PY|5PZ|42 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10434 0.88473 0.23507 0.22698 0.18195 0.74757 0.52569 0.51386 0.45569 0.46076 0.17822 0.23836 0.37667 0.34792 0.07811 0.02353 0.02830 0.00490 0.00955 0.00565 0.01754 0.01989 1.10448 0.88462 0.23745 0.22821 0.16706 0.75887 0.52886 0.51800 0.42106 0.45479 0.18997 0.25518 0.34865 -0.15288 0.06981 -0.02629 0.03176 0.00409 0.01176 0.00695 0.01763 0.02160 1.10436 0.88472 0.24003 0.21953 0.17949 0.74169 0.55297 0.50605 0.44829 0.48979 0.22411 0.23005 0.39866 -0.21391 0.11142 -0.28663 -0.06900 0.00480 0.00694 0.00933 0.01549 0.01607 1.10456 0.88473 0.23607 0.21546 0.16977 0.76311 0.53446 0.50241 0.43355 0.38163 0.12468 0.08010 0.33072 0.15766 -0.07511 0.11528 -0.01513 0.00687 0.01538 0.01600 0.03323 0.02939 1.10433 0.88471 0.22891 0.23040 0.18563 0.74657 0.51486 0.51911 0.46200 0.45598 0.18874 0.25446 0.40131 0.01315 -0.12066 0.01070 0.02531 0.00404 0.00823 0.00654 0.01725 0.01827 1.10445 0.88466 0.23136 0.23477 0.16976 0.75806 0.52166 0.52739 0.42934 0.44909 0.26345 0.16983 0.34075 0.24140 0.07276 -0.03352 0.00785 0.00603 0.00479 0.01265 0.02206 0.01550 0.27240 0.49445 0.03439 -0.04832 0.00641 0.01187 0.00653 0.27337 0.48382 0.02969 -0.03505 0.00746 0.01075 0.00635 0.27339 0.48694 0.05067 -0.02816 0.00722 0.01127 0.00724 0.27277 0.49509 0.02679 -0.04646 0.01426 0.00439 0.00564 1.09523 0.89611 0.26977 0.24339 0.29027 0.82852 0.61426 0.56939 0.65113 0.67404 0.42007 0.32735 0.49372 -0.47717 -0.11098 -0.09052 -0.06519 0.00480 0.00569 0.00701 0.00677 0.00944 1.13275 0.85355 0.20764 0.08249 0.17197 0.66309 0.42240 0.19294 0.35986 0.39002 0.01529 0.09483 0.06334 0.19159 0.15726 -0.00829 0.18743 0.02284 0.03532 0.01614 0.02138 0.01756 1.10438 0.88485 0.20541 0.22180 0.20838 0.73799 0.49827 0.52228 0.49783 0.50786 0.25225 0.35829 0.29068 0.12631 -0.03176 0.03663 0.06692 0.00781 0.01710 0.01745 0.01431 0.01003 0.27334 0.47562 0.05777 -0.01591 0.00489 0.00944 0.00860 0.27313 0.47099 0.03732 -0.00578 0.00998 0.00487 0.00625 0.27222 0.47917 0.05362 -0.01521 0.00445 0.00977 0.00665 1.10435 0.88491 0.21808 0.20426 0.21525 0.73685 0.51864 0.49396 0.51149 0.49223 0.31654 0.25677 0.30581 0.11542 0.00274 -0.00921 0.00510 0.00984 0.01415 0.01617 0.00559 0.02098 0.27298 0.47680 0.05144 0.00631 0.00674 0.00484 0.01015 0.27181 0.47827 0.05069 -0.00844 0.00821 0.00576 0.00685 0.27283 0.48133 0.04228 -0.00066 0.00793 0.00801 0.00549 1.10444 0.88467 0.21349 0.18617 0.23434 0.74905 0.49867 0.46103 0.53775 0.48310 0.25334 0.33895 0.22205 -0.45534 -0.06718 -0.14513 -0.05996 0.01486 0.01518 0.01042 0.00789 0.00803 1.10447 0.88464 0.21303 0.18902 0.23195 0.75883 0.49297 0.45575 0.52305 0.46259 0.22592 0.30103 0.26460 -0.17705 0.13496 -0.16098 0.11681 0.01594 0.01626 0.00862 0.01031 0.00891 1.10447 0.88462 0.21232 0.18357 0.23799 0.75887 0.49343 0.44771 0.53038 0.46317 0.28943 0.32859 0.17015 -0.21825 0.05881 0.10312 0.00111 0.01804 0.01592 0.01331 0.00544 0.00738 1.10440 0.88470 0.21214 0.19019 0.23698 0.75399 0.49359 0.46279 0.53023 0.45787 0.29205 0.32901 0.16256 0.16862 0.09861 0.03973 -0.00539 0.01790 0.01493 0.01256 0.00509 0.00755 1.10440 0.88470 0.21716 0.19067 0.23150 0.75399 0.50198 0.46388 0.52098 0.45742 0.23029 0.29877 0.25369 0.03938 0.00035 0.07048 0.10091 0.01616 0.01485 0.00822 0.00984 0.00895 1.10444 0.88468 0.21522 0.18669 0.23453 0.75774 0.49881 0.45578 0.52734 0.45800 0.24118 0.31347 0.21152 0.32202 -0.03043 0.01853 0.03075 0.01332 0.01758 0.01261 0.00770 0.00772 0.27248 0.49306 0.02552 -0.06228 0.01164 0.00802 0.00473 0.27246 0.49330 0.02589 -0.05945 0.00581 0.00529 0.01331 1.10444 0.88464 0.22486 0.17451 0.23515 0.74972 0.51515 0.43929 0.54054 0.47821 0.19850 0.38134 0.22794 -0.52073 -0.05234 -0.04891 -0.20875 0.01359 0.01765 0.00782 0.00892 0.00863 1.10446 0.88461 0.22440 0.17255 0.23741 0.75915 0.51148 0.42966 0.52910 0.45747 0.27879 0.33711 0.15912 -0.22770 0.07608 0.06689 0.13805 0.01913 0.01591 0.01169 0.00725 0.00610 1.10446 0.88463 0.22670 0.17770 0.23033 0.75723 0.51380 0.43836 0.51964 0.46694 0.20341 0.34254 0.25881 -0.10877 0.10381 -0.17063 0.25435 0.01410 0.02096 0.00687 0.00934 0.00894 1.10440 0.88468 0.22828 0.17979 0.23140 0.75308 0.51787 0.44797 0.52027 0.46310 0.20317 0.33533 0.24996 0.06506 -0.01315 0.05364 0.13396 0.01472 0.01878 0.00654 0.00909 0.00901 1.10440 0.88470 0.22311 0.18005 0.23630 0.75324 0.50862 0.44853 0.52905 0.45789 0.27263 0.35123 0.16125 0.05377 0.09510 0.00690 0.06193 0.01841 0.01546 0.01122 0.00681 0.00624 1.10443 0.88468 0.22880 0.17599 0.23206 0.75669 0.51901 0.43999 0.52293 0.45878 0.20296 0.34083 0.22578 0.32814 -0.03451 0.01903 0.01833 0.01350 0.01919 0.00908 0.00812 0.00904 0.27260 0.49326 0.02851 -0.06037 0.00666 0.00555 0.01214 0.27259 0.49306 0.02840 -0.05973 0.01322 0.00683 0.00433 0.27356 0.48065 0.02941 -0.02958 0.00654 0.00531 0.01254 0.27258 0.49390 0.02714 -0.03212 0.00660 0.00675 0.01094 0.27302 0.48540 0.02178 -0.04252 0.01397 0.00637 0.00433 0.27311 0.48148 0.03347 -0.05061 0.01231 0.00759 0.00457 0.27249 0.49371 0.02499 -0.03220 0.00718 0.00748 0.00964 0.27330 0.48062 0.02792 -0.02424 0.00566 0.00506 0.01384 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 C C C C C C H H H H N B C H H H C H H H C C C C C C H H C C C C C C H H H H H H H H -0.665284 -0.081639 0.185758 -0.044810 -0.159805 -0.434097 0.222274 0.223601 0.191430 0.227525 0.336900 -0.291400 -0.555050 0.186251 0.203258 0.189328 -0.439904 0.170748 0.186849 0.182786 0.504193 -0.081612 -0.109567 -0.470114 -0.378562 -0.489193 0.246829 0.243399 0.619821 -0.198716 -0.263519 -0.416956 -0.386845 -0.482841 0.241643 0.241282 0.221556 0.214212 0.237647 0.238069 0.216708 0.217846 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 72 73 74 75 76 77 78 79 80 81 O O O O O V V V V V -0.335522 -0.331024 -0.326171 -0.322998 -0.267939 -0.005101 0.036439 0.044454 0.045061 0.045836 1.106351 1.117578 1.140241 1.150568 1.502355 1.117845 0.204448 0.126701 1.013652 0.139955 8.499218235677D+02 0.2590 1.8274 0.0471 1.8463 -120.4807 -114.7259 -123.3195 1.5770 2.6266 -5.3945 -0.9720 4.7828 -3.8107 1.5770 2.6266 -5.3945 -985.8248 -836.6657 -22.7915 -331.2079 -297.9919 -5.1990 -317.1678 -295.8996 -29.1074 -19.9302 -8993.6563 -6181.7745 -2680.2241 -2108.6074 -139.1201 -2069.2939 624.2193 -105.7250 559.3255 -2573.9090 -1953.7308 -1552.1794 40.9372 -104.4950 -674.9199 0 -853.7103082 5.863E-9 1.493E-6 -0.7226776,3.5558731,-2.8331955,1.1724953,1.9528141,-4.0106567 C01 [X(C20H20B1N1)] 0.1018858 0.7189573 0.0185134 -0.000000462 -0.000001155 0.000001185 -0.000000030 -0.000000694 0.000000868 0.000001930 -0.000000080 -0.000000242 -0.000000492 0.000000183 -0.000000461 -0.000000405 0.000000635 -0.000000301 -0.000000921 0.000000007 0.000000300 -0.000000346 -0.000000557 0.000001348 0.000000481 -0.000000297 0.000001103 -0.000000519 0.000000579 -0.000000411 -0.000000828 -0.000000110 0.000000424 0.000000964 0.000000509 -0.000000725 -0.000000137 0.000000158 0.000000063 -0.000001178 0.000000929 -0.000000760 0.000000617 -0.000000322 -0.000000308 0.000000450 0.000000256 -0.000001043 0.000000261 0.000000822 -0.000000639 0.000000144 -0.000000675 0.000000239 -0.000000555 -0.000000921 -0.000001205 -0.000000529 0.000000339 -0.000000993 0.000000292 0.000000035 -0.000001454 -0.000001746 0.000000973 -0.000000130 0.000000368 0.000000319 0.000000218 -0.000000852 0.000001314 0.000000468 0.000001486 -0.000000117 0.000000159 0.000000065 0.000001030 0.000001884 0.000000596 0.000000604 0.000001745 0.000000914 0.000000269 0.000000594 0.000000065 0.000001582 0.000001302 -0.000000862 -0.000000469 0.000001326 -0.000000338 -0.000001354 -0.000000201 -0.000000540 0.000002060 -0.000000993 -0.000000606 -0.000000979 -0.000001585 0.000001052 -0.000000218 -0.000000194 0.000000235 -0.000001124 -0.000001633 -0.000000698 -0.000001449 -0.000000879 0.000000602 -0.000000364 -0.000000639 0.000001399 -0.000009145 0.000005464 0.000000083 -0.000001131 -0.000001339 -0.000001284 -0.000000939 0.000000506 0.000000041 0.000001470 0.000000694 0.000000761 0.000000968 0.000001428 0.000000520 0.000007060 -0.000005184 265.03169999999983 AuxInfo=1/0/N:13,17,26,34,24,25,32,33,1,6,22,23,30,31,2,5,21,29,3,4,12,11/E:(1,2)(3,4)(5,6,7,8)(11,12,13,14)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:42nC3C3C3C3C3C3HHHHNBCHHHCHHHC3C3C3C3C3C3HHC3C3C3C3C3C3HHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s21;s21;s22;s23;s24s25;s24;s25;s12;s29;s29;s30;s31;s32s33;s32;s33;s31;s34;s30;s23;s26;s22;/rC:-.6758,.8367,.4529;.7005,.9484,.6052;1.3977,2.1278,.3084;.6462,3.2704,-.0733;-.7442,3.1512,-.231;-1.3879,1.9466,.0171;-1.1805,-.0988,.6638;1.2674,.0782,.9226;-1.3362,4.0091,-.5232;-2.4641,1.888,-.1094;1.2823,4.4841,-.2991;2.9551,2.0179,.2108;2.3332,4.9573,.5825;2.6209,4.1828,1.2939;3.2238,5.25,.0176;1.9838,5.8227,1.1631;.5806,5.5466,-.9818;.0602,5.1604,-1.8601;-.1473,6.0663,-.3383;1.3116,6.2819,-1.3251;3.7489,1.2633,1.3335;4.9212,.5412,1.0594;3.2986,1.2834,2.6633;5.6076,-.1336,2.0614;3.9943,.6348,3.6757;5.1492,-.08,3.3737;6.5023,-.6979,1.8216;3.6333,.6772,4.6975;3.7025,2.5793,-1.051;3.0635,2.6234,-2.2993;5.0149,3.0678,-.9787;3.708,3.1151,-3.4261;5.6583,3.5879,-2.0964;5.0072,3.6053,-3.3247;3.1968,3.1268,-4.3827;6.6685,3.9736,-2.0111;5.5365,3.0571,-.0267;5.5094,4.0006,-4.2012;2.042,2.2656,-2.3826;2.3865,1.8206,2.9045;5.6891,-.5976,4.1595;5.2925,.4959,.0408; Gaussian 16 GINC-IRENE3817 ZOUBRITL Me_Ph ES64L-G16RevC.01 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 0 265.03169999999983 AuxInfo=1/0/N:13,17,26,34,24,25,32,33,1,6,22,23,30,31,2,5,21,29,3,4,12,11/E:(1,2)(3,4)(5,6,7,8)(11,12,13,14)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:42nC3C3C3C3C3C3HHHHNBCHHHCHHHC3C3C3C3C3C3HHC3C3C3C3C3C3HHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s21;s21;s22;s23;s24s25;s24;s25;s12;s29;s29;s30;s31;s32s33;s32;s33;s31;s34;s30;s23;s26;s22;/rC:-.6758,.8367,.4529;.7005,.9484,.6052;1.3977,2.1278,.3084;.6462,3.2704,-.0733;-.7442,3.1512,-.231;-1.3879,1.9466,.0171;-1.1805,-.0988,.6638;1.2674,.0782,.9226;-1.3362,4.0091,-.5232;-2.4641,1.888,-.1094;1.2823,4.4841,-.2991;2.9551,2.0179,.2108;2.3332,4.9573,.5825;2.6209,4.1828,1.2939;3.2238,5.25,.0176;1.9838,5.8227,1.1631;.5806,5.5466,-.9818;.0602,5.1604,-1.8601;-.1473,6.0663,-.3383;1.3116,6.2819,-1.3251;3.7489,1.2633,1.3335;4.9212,.5412,1.0594;3.2986,1.2834,2.6633;5.6076,-.1336,2.0614;3.9943,.6348,3.6757;5.1492,-.08,3.3737;6.5023,-.6979,1.8216;3.6333,.6772,4.6975;3.7025,2.5793,-1.051;3.0635,2.6234,-2.2993;5.0149,3.0678,-.9787;3.708,3.1151,-3.4261;5.6583,3.5879,-2.0964;5.0072,3.6053,-3.3247;3.1968,3.1268,-4.3827;6.6685,3.9736,-2.0111;5.5365,3.0571,-.0267;5.5094,4.0006,-4.2012;2.042,2.2656,-2.3826;2.3865,1.8206,2.9045;5.6891,-.5976,4.1595;5.2925,.4959,.0408; Me_Ph Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 13 17 17 17 21 21 22 22 23 23 24 24 25 25 26 29 29 30 30 31 31 32 32 33 33 34 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 29 14 15 16 18 19 20 22 23 24 42 25 40 26 27 26 28 41 30 31 32 39 33 37 34 35 34 36 38 1.3892 1.3889 1.0837 1.4018 1.086 1.4199 1.5643 1.4044 1.3888 1.3882 1.0825 1.0852 1.4509 1.4448 1.5684 1.5703 1.0903 1.0945 1.0992 1.0916 1.1018 1.0922 1.4038 1.4042 1.3895 1.0851 1.3891 1.0857 1.3912 1.0846 1.3913 1.0846 1.0847 1.403 1.4023 1.388 1.0856 1.3906 1.0856 1.3923 1.0847 1.3903 1.0847 1.0848 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 13 3 3 21 11 11 11 14 14 15 11 11 11 18 18 19 12 12 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 12 12 30 29 29 32 29 29 33 30 30 34 31 31 34 32 32 33 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 29 29 14 15 16 15 16 16 18 19 20 19 20 20 22 23 23 24 42 42 25 40 40 26 27 27 26 28 28 25 41 41 30 31 31 32 39 39 33 37 37 34 35 35 34 36 36 33 38 38 118.565 120.6273 120.8065 122.4906 118.9981 118.4514 118.0828 116.6947 124.5194 119.0683 120.302 120.6269 120.8461 120.2954 118.8374 120.7792 120.1291 119.073 121.1965 119.802 113.5189 119.5422 119.9233 120.4151 110.8544 111.2822 110.3381 108.1803 107.3618 108.7013 110.5853 113.0644 108.5758 108.7767 107.7195 107.9496 122.0274 120.5768 117.3949 121.434 119.3754 119.1843 121.5253 119.1336 119.341 119.9207 120.0518 120.027 119.834 120.1068 120.0565 119.8689 120.0632 120.0675 120.6273 121.9089 117.4592 121.4662 119.1055 119.4282 121.4602 119.4401 119.0908 119.922 120.0654 120.0097 119.8725 120.0481 120.0783 119.7989 120.0973 120.1037 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 17 17 17 4 4 4 13 13 13 3 3 29 29 3 3 21 21 12 12 23 23 12 12 22 22 21 21 42 42 21 21 40 40 22 22 27 27 23 23 28 28 12 12 31 31 12 12 30 30 29 29 39 39 29 29 37 37 30 30 35 35 31 31 36 36 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 29 29 29 29 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 34 34 34 34 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 29 21 29 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 20 22 23 22 23 30 31 30 31 24 42 24 42 25 40 25 40 26 27 26 27 26 28 26 28 25 41 25 41 24 41 24 41 32 39 32 39 33 37 33 37 34 35 34 35 34 36 34 36 33 38 33 38 32 38 32 38 -1.4045 -178.5443 178.2011 1.0613 -1.5064 -179.9185 178.8887 0.4766 4.403 -166.4294 -178.4423 10.7253 -4.5039 176.1041 165.5479 -13.8441 -47.4056 128.6393 142.4172 -41.5378 1.7968 -179.8911 -178.8133 -0.5011 -42.3771 165.4408 138.2405 -13.9416 1.2804 179.709 -177.056 1.3727 8.6251 129.0699 -110.1754 162.4169 -77.1382 43.6165 -45.2843 76.9668 -163.2669 160.5231 -77.2258 42.5404 146.942 -32.7134 -29.0832 151.2614 -28.6916 150.5136 147.3184 -33.4764 -179.3624 -0.2817 0.3035 179.3842 -179.2593 0.6 1.0697 -179.0709 -1.2632 179.0102 179.6544 -0.0722 -1.4751 179.1178 178.6659 -0.7413 0.8586 -179.3674 -179.4147 0.3593 0.4868 -179.2871 179.8943 0.1203 -179.9489 0.1255 0.8115 -179.1142 -178.6723 0.232 0.557 179.4612 -1.4087 179.2079 178.5167 -0.8667 -1.3213 179.0672 179.7707 0.1591 0.6254 -179.3043 -179.9909 0.0794 0.7156 -179.3547 -179.673 0.2568 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00145 0.00378 0.00571 0.00644 0.00789 0.01182 0.01256 0.01293 0.01550 0.01712 0.01756 0.01791 0.01803 0.01814 0.02047 0.02111 0.02222 0.02270 0.02342 0.02422 0.02483 0.02529 0.02618 0.02646 0.02717 0.02745 0.02793 0.02806 0.02839 0.02864 0.02907 0.02919 0.02979 0.03326 0.04043 0.06129 0.06196 0.06269 0.06344 0.10965 0.10991 0.11025 0.11567 0.11627 0.11698 0.12140 0.12172 0.12257 0.12322 0.12351 0.12661 0.12763 0.12889 0.12939 0.13227 0.14780 0.15101 0.15826 0.16865 0.17377 0.17813 0.18062 0.18605 0.19182 0.19307 0.19345 0.19400 0.19419 0.19511 0.19582 0.19685 0.20610 0.21489 0.22239 0.23768 0.26340 0.27146 0.27202 0.28877 0.29318 0.31433 0.32069 0.32572 0.33161 0.34082 0.34307 0.34422 0.35686 0.35747 0.35791 0.35852 0.35919 0.35973 0.35983 0.36015 0.36029 0.36147 0.36173 0.36193 0.36370 0.36692 0.37288 0.38833 0.39437 0.40050 0.41511 0.41954 0.41968 0.42642 0.45517 0.47051 0.47156 0.47408 0.47692 0.47808 0.49240 0.51380 0.51417 0.52137 0.55793 Angle between quadratic step and forces= 60.88 degrees. 1 2 0.00016845 0.00000002 0.00000001 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 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 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 2.62515 2.62461 2.04782 2.64902 2.05215 2.68322 2.95614 2.65384 2.62442 2.62327 2.04567 2.05064 2.74182 2.73026 2.96390 2.96751 2.06036 2.06839 2.07719 2.06273 2.08204 2.06399 2.65286 2.65348 2.62575 2.05047 2.62498 2.05162 2.62889 2.04956 2.62927 2.04952 2.04986 2.65131 2.64989 2.62296 2.05145 2.62785 2.05141 2.63107 2.04979 2.62727 2.04977 2.04999 2.06935 2.10534 2.10847 2.13786 2.07691 2.06737 2.06093 2.03671 2.17327 2.07813 2.09967 2.10534 2.10916 2.09955 2.07410 2.10799 2.09665 2.07822 2.11528 2.09094 1.98128 2.08641 2.09306 2.10164 1.93477 1.94224 1.92576 1.88810 1.87382 1.89720 1.93008 1.97335 1.89500 1.89851 1.88006 1.88408 2.12978 2.10446 2.04893 2.11942 2.08349 2.08016 2.12102 2.07927 2.08289 2.09301 2.09530 2.09487 2.09150 2.09626 2.09538 2.09211 2.09550 2.09557 2.10534 2.12771 2.05005 2.11999 2.07878 2.08442 2.11988 2.08462 2.07853 2.09303 2.09554 2.09457 2.09217 2.09523 2.09576 2.09089 2.09609 2.09620 -0.02451 -3.11619 3.11020 0.01852 -0.02629 -3.14017 3.12220 0.00832 0.07685 -2.90474 -3.11440 0.18719 -0.07861 3.07360 2.88936 -0.24163 -0.82738 2.24518 2.48565 -0.72497 0.03136 -3.13969 -3.12088 -0.00875 -0.73962 2.88749 2.41275 -0.24333 0.02235 3.13651 -3.09021 0.02396 0.15054 2.25269 -1.92292 2.83471 -1.34632 0.76125 -0.79036 1.34332 -2.84955 2.80166 -1.34784 0.74247 2.56462 -0.57096 -0.50760 2.64001 -0.50076 2.62696 2.57119 -0.58427 -3.13046 -0.00492 0.00530 3.13084 -3.12867 0.01047 0.01867 -3.12538 -0.02205 3.12432 3.13556 -0.00126 -0.02575 3.12620 3.11831 -0.01294 0.01499 -3.13055 -3.13138 0.00627 0.00850 -3.12915 3.13975 0.00210 -3.14070 0.00219 0.01416 -3.12613 -3.11842 0.00405 0.00972 3.13219 -0.02459 3.12777 3.11570 -0.01513 -0.02306 3.12531 3.13759 0.00278 0.01092 -3.12945 -3.14143 0.00139 0.01249 -3.13033 -3.13588 0.00448 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00001 -0.00002 -0.00000 -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 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 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 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00003 -0.00003 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00000 -0.00002 -0.00000 0.00000 0.00002 0.00002 0.00004 0.00004 0.00002 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00003 0.00002 -0.00003 -0.00000 -0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 0.00002 0.00001 0.00001 0.00003 0.00003 0.00004 -0.00001 -0.00001 -0.00001 0.00005 0.00001 0.00005 0.00001 0.00019 0.00023 0.00019 0.00023 -0.00004 0.00001 0.00000 0.00005 0.00003 0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00004 -0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00002 -0.00001 -0.00002 -0.00004 0.00004 0.00000 0.00008 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00008 -0.00006 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 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 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00003 -0.00003 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00000 -0.00002 -0.00000 0.00000 0.00002 0.00002 0.00004 0.00004 0.00002 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00003 0.00002 -0.00003 -0.00000 -0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 0.00002 0.00001 0.00001 0.00003 0.00003 0.00004 -0.00001 -0.00001 -0.00001 0.00005 0.00001 0.00005 0.00001 0.00019 0.00023 0.00019 0.00023 -0.00004 0.00001 0.00000 0.00005 0.00003 0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00004 -0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00002 -0.00001 -0.00002 -0.00004 0.00004 0.00000 0.00008 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00008 -0.00006 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 2.62516 2.62461 2.04783 2.64902 2.05215 2.68323 2.95615 2.65385 2.62442 2.62327 2.04567 2.05064 2.74182 2.73026 2.96390 2.96751 2.06037 2.06839 2.07719 2.06274 2.08204 2.06399 2.65286 2.65349 2.62575 2.05048 2.62499 2.05162 2.62890 2.04956 2.62927 2.04952 2.04986 2.65132 2.64989 2.62296 2.05145 2.62785 2.05142 2.63107 2.04979 2.62728 2.04977 2.04999 2.06935 2.10534 2.10847 2.13787 2.07691 2.06736 2.06093 2.03670 2.17329 2.07813 2.09967 2.10533 2.10916 2.09955 2.07410 2.10799 2.09665 2.07822 2.11529 2.09094 1.98129 2.08641 2.09308 2.10161 1.93477 1.94224 1.92577 1.88810 1.87382 1.89719 1.93008 1.97335 1.89501 1.89851 1.88006 1.88408 2.12976 2.10449 2.04893 2.11943 2.08347 2.08018 2.12101 2.07928 2.08289 2.09301 2.09530 2.09487 2.09150 2.09626 2.09538 2.09211 2.09550 2.09557 2.10536 2.12770 2.05005 2.11999 2.07878 2.08442 2.11988 2.08460 2.07854 2.09303 2.09554 2.09457 2.09217 2.09524 2.09576 2.09089 2.09609 2.09620 -0.02451 -3.11619 3.11020 0.01853 -0.02629 -3.14017 3.12219 0.00832 0.07684 -2.90476 -3.11440 0.18717 -0.07861 3.07360 2.88938 -0.24160 -0.82735 2.24522 2.48567 -0.72496 0.03136 -3.13969 -3.12088 -0.00875 -0.73960 2.88746 2.41277 -0.24335 0.02234 3.13651 -3.09021 0.02396 0.15051 2.25266 -1.92296 2.83473 -1.34631 0.76126 -0.79033 1.34336 -2.84951 2.80164 -1.34786 0.74246 2.56467 -0.57095 -0.50755 2.64002 -0.50057 2.62719 2.57138 -0.58404 -3.13050 -0.00491 0.00530 3.13089 -3.12863 0.01049 0.01866 -3.12540 -0.02204 3.12433 3.13552 -0.00129 -0.02574 3.12619 3.11833 -0.01293 0.01498 -3.13055 -3.13139 0.00627 0.00850 -3.12916 3.13976 0.00210 -3.14067 0.00221 0.01415 -3.12615 -3.11846 0.00409 0.00972 3.13227 -0.02458 3.12776 3.11572 -0.01512 -0.02306 3.12533 3.13752 0.00271 0.01092 -3.12946 -3.14142 0.00139 0.01248 -3.13032 -3.13590 0.00447 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000003 0.000953 0.000168 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.385452e-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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 13 17 17 17 21 21 22 22 23 23 24 24 25 25 26 29 29 30 30 31 31 32 32 33 33 34 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 29 14 15 16 18 19 20 22 23 24 42 25 40 26 27 26 28 41 30 31 32 39 33 37 34 35 34 36 38 1.3892 1.3889 1.0837 1.4018 1.086 1.4199 1.5643 1.4044 1.3888 1.3882 1.0825 1.0852 1.4509 1.4448 1.5684 1.5703 1.0903 1.0945 1.0992 1.0916 1.1018 1.0922 1.4038 1.4042 1.3895 1.0851 1.3891 1.0857 1.3912 1.0846 1.3913 1.0846 1.0847 1.403 1.4023 1.388 1.0856 1.3906 1.0856 1.3923 1.0847 1.3903 1.0847 1.0848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 13 3 3 21 11 11 11 14 14 15 11 11 11 18 18 19 12 12 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 12 12 30 29 29 32 29 29 33 30 30 34 31 31 34 32 32 33 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 29 29 14 15 16 15 16 16 18 19 20 19 20 20 22 23 23 24 42 42 25 40 40 26 27 27 26 28 28 25 41 41 30 31 31 32 39 39 33 37 37 34 35 35 34 36 36 33 38 38 118.565 120.6273 120.8065 122.4906 118.9981 118.4514 118.0828 116.6947 124.5194 119.0683 120.302 120.6269 120.8461 120.2954 118.8374 120.7792 120.1291 119.073 121.1965 119.802 113.5189 119.5422 119.9233 120.4151 110.8544 111.2822 110.3381 108.1803 107.3618 108.7013 110.5853 113.0644 108.5758 108.7767 107.7195 107.9496 122.0274 120.5768 117.3949 121.434 119.3754 119.1843 121.5253 119.1336 119.341 119.9207 120.0518 120.027 119.834 120.1068 120.0565 119.8689 120.0632 120.0675 120.6273 121.9089 117.4592 121.4662 119.1055 119.4282 121.4602 119.4401 119.0908 119.922 120.0654 120.0097 119.8725 120.0481 120.0783 119.7989 120.0973 120.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 17 17 17 4 4 4 13 13 13 3 3 29 29 3 3 21 21 12 12 23 23 12 12 22 22 21 21 42 42 21 21 40 40 22 22 27 27 23 23 28 28 12 12 31 31 12 12 30 30 29 29 39 39 29 29 37 37 30 30 35 35 31 31 36 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 29 29 29 29 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 34 34 34 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 29 21 29 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 20 22 23 22 23 30 31 30 31 24 42 24 42 25 40 25 40 26 27 26 27 26 28 26 28 25 41 25 41 24 41 24 41 32 39 32 39 33 37 33 37 34 35 34 35 34 36 34 36 33 38 33 38 32 38 32 -1.4045 -178.5443 178.2011 1.0613 -1.5064 -179.9185 178.8887 0.4766 4.403 -166.4294 -178.4423 10.7253 -4.5039 176.1041 165.5479 -13.8441 -47.4056 128.6393 142.4172 -41.5378 1.7968 -179.8911 -178.8133 -0.5011 -42.3771 165.4408 138.2405 -13.9416 1.2804 179.709 -177.056 1.3727 8.6251 129.0699 -110.1754 162.4169 -77.1382 43.6165 -45.2843 76.9668 -163.2669 160.5231 -77.2258 42.5404 146.942 -32.7134 -29.0832 151.2614 -28.6916 150.5136 147.3184 -33.4764 -179.3624 -0.2817 0.3035 179.3842 -179.2593 0.6 1.0697 -179.0709 -1.2632 179.0102 179.6544 -0.0722 -1.4751 179.1178 178.6659 -0.7413 0.8586 -179.3674 -179.4147 0.3593 0.4868 -179.2871 179.8943 0.1203 -179.9489 0.1255 0.8115 -179.1142 -178.6723 0.232 0.557 179.4612 -1.4087 179.2079 178.5167 -0.8667 -1.3213 179.0672 179.7707 0.1591 0.6254 -179.3043 -179.9909 0.0794 0.7156 -179.3547 -179.673 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.389172 0.000000 2.446817 1.401800 0.000000 2.819122 2.419734 1.419898 0.000000 2.414386 2.763810 2.434324 1.404354 0.000000 1.388882 2.388283 2.806669 2.428656 1.388173 0.000000 1.083662 2.153595 3.424988 3.902755 3.399031 2.155213 0.000000 2.138165 1.085952 2.143550 3.401149 3.849714 3.370686 2.467817 0.000000 3.384228 3.845683 3.421261 2.162837 1.082522 2.132718 4.278785 4.931598 0.000000 2.149320 3.377615 3.891714 3.403863 2.137417 1.085153 2.488587 4.273682 2.437707 0.000000 4.207527 3.695613 2.436131 1.388783 2.426544 3.697212 5.291074 4.572152 2.670689 4.561972 0.000000 3.825811 2.526338 1.564323 2.642090 3.894123 4.347928 4.667755 2.667792 4.787362 5.430196 3.023326 0.000000 5.103857 4.328634 2.992697 2.474126 3.659728 4.819784 6.157558 5.005649 3.947856 5.736950 1.450911 3.027370 0.000000 4.772005 3.824129 2.586666 2.569319 3.835839 4.764674 5.760170 4.337939 4.357853 5.752649 2.102427 2.443739 1.090297 0.000000 5.905361 5.021569 3.628728 3.251307 4.495721 5.672787 6.958767 5.603033 4.756632 6.608414 2.110925 3.249060 1.094545 1.769595 0.000000 5.695468 5.071234 3.837560 3.135662 4.064836 5.263726 6.732477 5.794001 4.141932 6.073343 2.102854 4.040694 1.099202 1.764155 1.782639 0.000000 5.081327 4.865835 3.744420 2.451656 2.838423 4.222896 6.138376 5.831078 2.499647 4.839057 1.444790 4.417306 2.421899 3.346883 2.841309 2.577972 0.000000 4.958411 4.922252 3.960837 2.666089 2.708827 3.993648 5.963914 5.918546 2.250009 4.488356 2.094731 4.748141 3.342727 4.178638 3.679952 3.644060 1.091551 0.000000 5.315425 5.272725 4.279834 2.918325 2.977513 4.317102 6.330854 6.280752 2.383222 4.783098 2.132734 5.129896 2.868828 3.724832 3.486664 2.618242 1.101768 1.783140 0.000000 6.063114 5.704913 4.464626 3.328501 3.901883 5.280526 7.132991 6.598489 3.580429 5.919479 2.070201 4.821050 2.537150 3.602765 2.554221 2.618033 1.092214 1.763556 1.774411 0.000000 4.531624 3.150025 2.706762 3.954079 5.118595 5.346732 5.157776 2.780550 6.070036 6.408923 4.372990 1.568426 4.026635 3.130110 4.230998 4.892125 5.809097 6.244478 6.406550 6.180251 0.000000 5.637474 4.264537 3.936521 5.196840 6.369729 6.547261 6.147843 3.685567 7.327039 7.597533 5.534711 2.601163 5.140702 4.313656 5.112668 6.044268 6.932602 7.313659 7.626862 7.188237 1.403832 0.000000 4.569583 3.331412 3.141995 4.298006 5.311315 5.422753 5.096085 2.934002 6.250188 6.423577 4.804777 2.583070 4.331235 3.277404 4.768654 4.958320 6.232937 6.780871 6.615127 6.696377 1.404164 2.399252 0.000000 6.558198 5.231752 5.090239 6.384388 7.509372 7.579226 6.930536 4.492162 8.488755 8.599556 6.753035 3.884515 6.231100 5.304835 6.232469 7.029718 8.172946 8.612730 8.792963 8.431120 2.436384 1.389488 2.775237 0.000000 5.677758 4.513937 4.506666 5.675524 6.636878 6.638920 6.032215 3.914772 7.578335 7.590052 6.162050 3.872726 5.568783 4.488611 5.939359 6.104897 7.580992 8.161106 7.922498 8.005948 2.437407 2.777204 1.389081 2.408122 0.000000 6.580451 5.339827 5.323973 6.586731 7.626751 7.622933 6.885395 4.593680 8.600452 8.600484 7.019525 4.383990 6.410600 5.374932 6.586404 7.053294 8.455880 8.986304 8.922393 8.790970 2.815651 2.407141 2.405907 1.391150 1.391349 0.000000 7.466791 6.152294 6.027543 7.323410 8.458143 8.515019 7.792542 5.367948 9.439060 9.529537 7.654974 4.748970 7.134299 6.258208 7.027176 7.960451 9.050943 9.453876 9.728110 9.250058 3.415487 2.148570 3.859752 1.084578 3.391656 2.149803 0.000000 6.050609 5.041998 5.134788 6.197431 7.040821 6.980726 6.328063 4.495107 7.940595 7.858145 6.707105 4.731531 6.078069 4.989857 6.555939 6.456703 8.079863 8.710244 8.288186 8.548398 3.416611 3.861752 2.148772 3.391822 1.084560 2.150280 4.288661 0.000000 4.946432 3.796630 2.713647 3.282436 4.557638 5.239584 5.827122 4.009973 5.264123 6.276230 3.170311 1.570337 3.193433 3.039706 2.916133 4.286732 4.307675 4.536877 5.242870 4.416021 2.723916 3.176867 3.954579 4.547120 5.119321 5.361266 5.179842 6.055380 0.000000 4.974891 4.101915 3.133847 3.349219 4.365210 5.063534 5.848254 4.481618 4.942898 5.990952 3.261262 2.584426 3.779519 3.941951 3.506057 4.836296 4.055368 3.955935 5.099822 4.171709 3.939161 4.366578 5.145756 5.752328 6.365633 6.621338 6.311750 7.284741 1.403014 0.000000 6.277805 5.061067 3.952786 4.466133 5.807997 6.576081 7.148929 5.157150 6.436593 7.621217 4.049673 2.600027 3.633049 3.484147 2.993787 4.622170 5.080124 5.450250 6.004083 4.915821 3.194529 3.247455 4.403891 4.454487 5.350148 5.373123 4.922863 6.312117 1.402260 2.397744 0.000000 6.281281 5.476329 4.500947 4.543077 5.480064 6.260084 7.138112 5.838640 5.888062 7.113397 4.187609 3.872690 4.620820 4.959851 4.080552 5.600424 4.654835 4.465651 5.753854 4.492857 5.107270 5.311837 6.372091 6.653933 7.527839 7.650046 7.062947 8.481796 2.434768 1.388011 2.774867 0.000000 7.361279 6.232594 5.105676 5.414306 6.682945 7.537233 8.244932 6.380628 7.181558 8.532939 4.814803 3.885323 4.484160 4.590613 3.627400 5.396319 5.555331 5.819561 6.552666 5.171678 4.562202 4.447989 5.790877 5.580303 6.693765 6.605718 5.867859 7.663543 2.436289 2.775622 1.390597 2.407354 0.000000 7.364160 6.407032 5.330174 5.449916 6.546354 7.403766 8.241040 6.668236 6.946175 8.313056 4.878624 4.385288 4.923802 5.230605 4.129902 5.847904 5.371461 5.388523 6.445403 4.981983 5.363446 5.349350 6.645808 6.584037 7.671658 7.646592 6.872928 8.649638 2.815062 2.406877 2.406772 1.392302 1.390293 0.000000 6.604886 5.987982 5.122649 5.009703 5.724362 6.463023 7.418374 6.415819 6.018480 7.200117 4.709944 4.731678 5.361831 5.802671 4.885792 6.284551 4.926098 4.509713 6.015035 4.780990 6.037595 6.266959 7.283909 7.613721 8.472515 8.617316 8.003016 9.414931 3.414061 2.147489 3.859555 1.084703 3.390974 2.150760 0.000000 8.357635 7.184290 6.047238 6.365378 7.667668 8.551534 9.238276 7.276871 8.141895 9.558818 5.674746 4.748853 5.146819 5.229755 4.196562 5.953284 6.371572 6.715777 7.323439 5.873325 5.201548 4.925667 6.359592 5.880482 7.116075 6.909189 6.044877 8.067497 3.415179 3.860274 2.149624 3.391738 1.084693 2.149670 4.288832 0.000000 6.614590 5.313476 4.255117 4.895207 6.284727 7.013083 7.453460 5.291548 6.956072 8.086017 4.495402 2.792900 3.774034 3.392964 3.187425 4.656834 5.627706 6.146186 6.438769 5.471333 2.874604 2.808536 3.923133 3.813924 4.685479 4.642712 4.295256 5.621794 2.154338 3.386473 1.085560 3.860361 2.140115 3.384831 4.945054 2.461545 0.000000 8.362247 7.452690 6.383599 6.420547 7.455934 8.341814 9.231866 7.722235 7.771081 9.207747 5.773084 5.470081 5.821265 6.210717 4.958127 6.672771 6.086721 6.043184 7.154516 5.576579 6.420658 6.323500 7.706676 7.504752 8.698793 8.611668 7.702990 9.682529 3.899870 3.390569 3.391045 2.151776 2.150035 1.084809 2.478814 2.478030 4.279841 0.000000 4.179514 3.530094 2.770532 2.879416 3.629969 4.198209 5.025476 4.038438 4.231987 5.061173 3.136930 2.760613 4.015173 4.186646 4.008022 5.022863 3.855322 3.546957 4.839197 4.217009 4.210418 4.807290 5.292002 6.182126 6.570668 6.949247 6.808197 7.428513 2.151429 1.085580 3.384134 2.141433 3.861058 3.387366 2.464865 4.945659 4.288131 4.282534 0.000000 4.044216 2.981618 2.794906 3.741345 4.626313 4.753874 4.628990 2.866378 5.513319 5.711060 4.309975 2.760028 3.902946 2.868578 4.560257 4.383052 5.678638 6.266326 5.912775 6.240817 2.152840 3.386139 1.085671 3.860776 2.141535 3.386056 4.945229 2.465140 4.237076 5.308665 4.852081 6.595246 6.231885 6.989624 7.447504 6.865416 4.476984 8.061948 5.316926 0.000000 7.503815 6.317355 6.377631 7.635998 8.643866 8.585840 7.723908 5.521375 9.617858 9.532886 8.069776 5.468719 7.410342 6.362149 7.578075 7.995421 9.501563 10.053552 9.934758 9.827018 3.900387 3.390753 3.389800 2.150318 2.150543 1.084737 2.477293 2.478032 6.417766 7.680099 6.347438 8.674604 7.526962 8.610528 9.646299 7.741508 5.559139 9.543373 8.018561 4.281320 0.000000 5.992175 4.648612 4.231322 5.412852 6.600429 6.836167 6.529988 4.141688 7.523287 7.881962 5.665906 2.794400 5.380942 4.722380 5.184734 6.370369 6.982626 7.262776 7.795096 7.154803 2.154647 1.085064 3.387245 2.139719 3.862210 3.385370 2.461740 4.946761 2.839098 3.869175 2.780443 4.624908 3.776502 4.590846 5.557051 4.265905 2.573650 5.506745 4.423798 4.289534 4.279774 0.000000 0.3325478 0.2669980 0.1789255 1 -853.710308156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 4.12D-14 1.00D-09 XBig12= 1.51D+02 3.44D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 4.12D-14 1.00D-09 XBig12= 1.40D+01 6.59D-01. 126 vectors produced by pass 2 Test12= 4.12D-14 1.00D-09 XBig12= 3.67D-01 8.21D-02. 126 vectors produced by pass 3 Test12= 4.12D-14 1.00D-09 XBig12= 4.05D-03 7.45D-03. 126 vectors produced by pass 4 Test12= 4.12D-14 1.00D-09 XBig12= 3.49D-05 4.12D-04. 126 vectors produced by pass 5 Test12= 4.12D-14 1.00D-09 XBig12= 2.53D-07 3.10D-05. 126 vectors produced by pass 6 Test12= 4.12D-14 1.00D-09 XBig12= 1.65D-09 2.80D-06. 64 vectors produced by pass 7 Test12= 4.12D-14 1.00D-09 XBig12= 1.04D-11 2.64D-07. 4 vectors produced by pass 8 Test12= 4.12D-14 1.00D-09 XBig12= 6.79D-14 1.77D-08. 1 vectors produced by pass 9 Test12= 4.12D-14 1.00D-09 XBig12= 4.42D-16 1.16D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 951 with 129 vectors. Isotropic polarizability for W= 0.000000 298.05 Bohr**3. 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|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 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|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 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|30 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|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 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|33 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|34 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|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 H 1S|2S|3S|4S|5PX|5PY|5PZ|40 H 1S|2S|3S|4S|5PX|5PY|5PZ|41 H 1S|2S|3S|4S|5PX|5PY|5PZ|42 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10434 0.88473 0.23507 0.22698 0.18195 0.74757 0.52569 0.51386 0.45569 0.46076 0.17822 0.23836 0.37667 0.34792 0.07811 0.02353 0.02830 0.00490 0.00955 0.00565 0.01754 0.01989 1.10448 0.88462 0.23745 0.22821 0.16706 0.75887 0.52886 0.51800 0.42106 0.45479 0.18997 0.25518 0.34865 -0.15288 0.06981 -0.02629 0.03176 0.00409 0.01176 0.00695 0.01763 0.02160 1.10436 0.88472 0.24003 0.21953 0.17949 0.74169 0.55297 0.50605 0.44829 0.48979 0.22411 0.23005 0.39866 -0.21391 0.11142 -0.28663 -0.06900 0.00480 0.00694 0.00933 0.01549 0.01607 1.10456 0.88473 0.23607 0.21546 0.16977 0.76311 0.53446 0.50241 0.43355 0.38163 0.12468 0.08010 0.33072 0.15766 -0.07511 0.11528 -0.01513 0.00687 0.01538 0.01600 0.03323 0.02939 1.10433 0.88471 0.22891 0.23040 0.18563 0.74657 0.51486 0.51911 0.46200 0.45598 0.18874 0.25446 0.40131 0.01315 -0.12066 0.01070 0.02531 0.00404 0.00823 0.00654 0.01725 0.01827 1.10445 0.88466 0.23136 0.23477 0.16976 0.75806 0.52166 0.52739 0.42934 0.44909 0.26345 0.16983 0.34075 0.24140 0.07276 -0.03352 0.00785 0.00603 0.00479 0.01265 0.02206 0.01550 0.27240 0.49445 0.03439 -0.04832 0.00641 0.01187 0.00653 0.27337 0.48382 0.02969 -0.03505 0.00746 0.01075 0.00635 0.27339 0.48694 0.05067 -0.02816 0.00722 0.01127 0.00724 0.27277 0.49509 0.02679 -0.04646 0.01426 0.00439 0.00564 1.09523 0.89611 0.26977 0.24339 0.29027 0.82852 0.61426 0.56939 0.65113 0.67404 0.42007 0.32735 0.49372 -0.47717 -0.11098 -0.09052 -0.06519 0.00480 0.00569 0.00701 0.00677 0.00944 1.13275 0.85355 0.20764 0.08249 0.17197 0.66309 0.42240 0.19294 0.35986 0.39002 0.01529 0.09483 0.06334 0.19159 0.15726 -0.00829 0.18743 0.02284 0.03532 0.01614 0.02138 0.01756 1.10438 0.88485 0.20541 0.22180 0.20838 0.73799 0.49827 0.52228 0.49783 0.50786 0.25225 0.35829 0.29068 0.12631 -0.03176 0.03663 0.06692 0.00781 0.01710 0.01745 0.01431 0.01003 0.27334 0.47562 0.05777 -0.01591 0.00489 0.00944 0.00860 0.27313 0.47099 0.03732 -0.00578 0.00998 0.00487 0.00625 0.27222 0.47917 0.05362 -0.01521 0.00445 0.00977 0.00665 1.10435 0.88491 0.21808 0.20426 0.21525 0.73685 0.51864 0.49396 0.51149 0.49223 0.31654 0.25677 0.30581 0.11542 0.00274 -0.00921 0.00510 0.00984 0.01415 0.01617 0.00559 0.02098 0.27298 0.47680 0.05144 0.00631 0.00674 0.00484 0.01015 0.27181 0.47827 0.05069 -0.00844 0.00821 0.00576 0.00685 0.27283 0.48133 0.04228 -0.00066 0.00793 0.00801 0.00549 1.10444 0.88467 0.21349 0.18617 0.23434 0.74905 0.49867 0.46103 0.53775 0.48310 0.25334 0.33895 0.22205 -0.45534 -0.06718 -0.14513 -0.05996 0.01486 0.01518 0.01042 0.00789 0.00803 1.10447 0.88464 0.21303 0.18902 0.23195 0.75883 0.49297 0.45575 0.52305 0.46259 0.22592 0.30103 0.26460 -0.17705 0.13496 -0.16098 0.11681 0.01594 0.01626 0.00862 0.01031 0.00891 1.10447 0.88462 0.21232 0.18357 0.23799 0.75887 0.49343 0.44771 0.53038 0.46317 0.28943 0.32859 0.17015 -0.21825 0.05881 0.10312 0.00111 0.01804 0.01592 0.01331 0.00544 0.00738 1.10440 0.88470 0.21214 0.19019 0.23698 0.75399 0.49359 0.46279 0.53023 0.45787 0.29205 0.32901 0.16256 0.16862 0.09861 0.03973 -0.00539 0.01790 0.01493 0.01256 0.00509 0.00755 1.10440 0.88470 0.21716 0.19067 0.23150 0.75399 0.50198 0.46388 0.52098 0.45742 0.23029 0.29877 0.25369 0.03938 0.00035 0.07048 0.10091 0.01616 0.01485 0.00822 0.00984 0.00895 1.10444 0.88468 0.21522 0.18669 0.23453 0.75774 0.49881 0.45578 0.52734 0.45800 0.24118 0.31347 0.21152 0.32202 -0.03043 0.01853 0.03075 0.01332 0.01758 0.01261 0.00770 0.00772 0.27248 0.49306 0.02552 -0.06228 0.01164 0.00802 0.00473 0.27246 0.49330 0.02589 -0.05945 0.00581 0.00529 0.01331 1.10444 0.88464 0.22486 0.17451 0.23515 0.74972 0.51515 0.43929 0.54054 0.47821 0.19850 0.38134 0.22794 -0.52073 -0.05234 -0.04891 -0.20875 0.01359 0.01765 0.00782 0.00892 0.00863 1.10446 0.88461 0.22440 0.17255 0.23741 0.75915 0.51148 0.42966 0.52910 0.45747 0.27879 0.33711 0.15912 -0.22770 0.07608 0.06689 0.13805 0.01913 0.01591 0.01169 0.00725 0.00610 1.10446 0.88463 0.22670 0.17770 0.23033 0.75723 0.51380 0.43836 0.51964 0.46694 0.20341 0.34254 0.25881 -0.10877 0.10381 -0.17063 0.25435 0.01410 0.02096 0.00687 0.00934 0.00894 1.10440 0.88468 0.22828 0.17979 0.23140 0.75308 0.51787 0.44797 0.52027 0.46310 0.20317 0.33533 0.24996 0.06506 -0.01315 0.05364 0.13396 0.01472 0.01878 0.00654 0.00909 0.00901 1.10440 0.88470 0.22311 0.18005 0.23630 0.75324 0.50862 0.44853 0.52905 0.45789 0.27263 0.35123 0.16125 0.05377 0.09510 0.00690 0.06193 0.01841 0.01546 0.01122 0.00681 0.00624 1.10443 0.88468 0.22880 0.17599 0.23206 0.75669 0.51901 0.43999 0.52293 0.45878 0.20296 0.34083 0.22578 0.32814 -0.03451 0.01903 0.01833 0.01350 0.01919 0.00908 0.00812 0.00904 0.27260 0.49326 0.02851 -0.06037 0.00666 0.00555 0.01214 0.27259 0.49306 0.02840 -0.05973 0.01322 0.00683 0.00433 0.27356 0.48065 0.02941 -0.02958 0.00654 0.00531 0.01254 0.27258 0.49390 0.02714 -0.03212 0.00660 0.00675 0.01094 0.27302 0.48540 0.02178 -0.04252 0.01397 0.00637 0.00433 0.27311 0.48148 0.03347 -0.05061 0.01231 0.00759 0.00457 0.27249 0.49371 0.02499 -0.03220 0.00718 0.00748 0.00964 0.27330 0.48062 0.02792 -0.02424 0.00566 0.00506 0.01384 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 C C C C C C H H H H N B C H H H C H H H C C C C C C H H C C C C C C H H H H H H H H -0.665284 -0.081639 0.185758 -0.044810 -0.159805 -0.434097 0.222274 0.223601 0.191430 0.227525 0.336900 -0.291400 -0.555050 0.186251 0.203258 0.189328 -0.439904 0.170748 0.186849 0.182786 0.504193 -0.081612 -0.109567 -0.470114 -0.378562 -0.489193 0.246829 0.243399 0.619821 -0.198716 -0.263519 -0.416956 -0.386845 -0.482841 0.241643 0.241282 0.221556 0.214212 0.237647 0.238069 0.216708 0.217846 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 13 17 21 22 23 24 25 26 29 30 31 32 33 34 C C C C C C N B C C C C C C C C C C C C C C -0.443009 0.141962 0.185758 -0.044810 0.031625 -0.206572 0.336900 -0.291400 0.023787 0.100480 0.504193 0.136234 0.128502 -0.223285 -0.135163 -0.272485 0.619821 0.038931 -0.041963 -0.175313 -0.145564 -0.268629 -0.00000 333.326 -6.084 268.005 3.407 -54.604 292.814 307.497 0.281 259.678 3.994 -34.251 278.818 -5.6880 -0.0005 0.0002 0.0003 4.6991 7.2056 30.0883 45.2971 56.3186 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.0396 45.2702 56.2926 58.0250 64.1615 89.1910 90.6579 127.2002 146.9487 176.1593 204.4791 210.3916 235.6091 254.1402 263.1637 284.1681 301.9758 332.1819 398.1225 413.1342 425.9431 430.0320 466.1745 483.7444 507.2032 541.1858 561.0045 619.9195 628.2484 636.1655 639.6336 660.7446 696.0540 723.9839 730.0426 758.8343 765.4907 776.1356 785.9592 797.0260 877.2292 886.0145 890.1453 906.9853 913.8266 969.0094 974.3604 982.5431 995.6285 1010.0722 1019.8749 1022.3726 1023.1914 1024.4266 1030.5368 1035.2454 1062.0720 1064.7705 1080.9419 1099.8138 1110.2401 1114.9988 1122.9179 1132.8612 1157.5644 1167.3733 1185.0505 1186.6164 1189.0249 1195.5881 1216.8618 1223.2283 1249.2668 1275.3340 1279.7460 1306.6007 1317.0374 1322.2898 1343.3116 1360.0212 1365.2453 1405.2673 1456.4744 1467.0870 1472.0128 1476.3289 1485.9016 1494.6529 1498.3159 1512.4970 1520.9773 1533.2733 1535.1545 1545.6427 1626.4920 1637.5162 1639.5672 1659.8372 1668.2632 1669.4689 2973.8806 2996.7034 3071.4931 3087.7797 3133.5277 3137.5576 3176.5996 3176.6821 3178.0674 3180.8360 3184.0746 3185.2254 3189.6943 3193.0074 3198.4789 3201.5165 3208.3992 3208.8855 3210.6068 3220.2461 4.1836 3.8759 4.1873 4.3661 4.4883 3.8124 3.0857 3.1483 2.3616 3.8668 3.9754 2.1784 3.5260 1.4883 2.8305 4.2031 2.6280 3.0911 2.7221 2.8515 2.9676 3.8381 3.6204 3.7514 4.3355 3.6419 3.2917 6.3442 6.2732 6.2758 6.4537 4.5446 5.8267 1.5444 1.7497 2.0700 2.0262 2.5646 2.2478 2.6571 1.4794 1.2505 1.2466 5.1635 5.2354 1.3959 1.3793 1.3861 3.0860 1.3078 1.5257 4.3535 5.6936 1.3620 1.3045 1.3149 2.4122 2.0909 2.2109 1.3808 1.6520 1.8167 1.7486 1.3629 1.4312 2.3825 1.1374 1.1401 1.2557 1.5132 1.1301 1.1364 2.5900 3.5426 3.7399 3.0810 3.3805 4.6273 3.7748 1.5327 1.4232 2.4385 1.1532 1.5329 2.0776 2.1223 1.3239 1.2605 1.0584 1.0831 1.3995 2.1708 2.2226 1.8595 5.8488 5.2157 5.3018 5.6571 5.6855 5.7022 1.0550 1.0477 1.0917 1.0793 1.1038 1.0988 1.0871 1.0855 1.0860 1.0876 1.0876 1.0896 1.0916 1.0913 1.0953 1.0950 1.0955 1.0993 1.0993 1.0939 0.0022 0.0047 0.0078 0.0087 0.0109 0.0179 0.0149 0.0300 0.0300 0.0707 0.0979 0.0568 0.1153 0.0566 0.1155 0.2000 0.1412 0.2010 0.2542 0.2868 0.3172 0.4182 0.4636 0.5172 0.6571 0.6284 0.6104 1.4365 1.4588 1.4964 1.5557 1.1690 1.6632 0.4769 0.5494 0.7023 0.6995 0.9102 0.8181 0.9945 0.6707 0.5784 0.5820 2.5026 2.5759 0.7723 0.7715 0.7884 1.8024 0.7861 0.9350 2.6810 3.5120 0.8422 0.8162 0.8303 1.6031 1.3967 1.5220 0.9841 1.1998 1.3307 1.2991 1.0305 1.1299 1.9129 0.9411 0.9458 1.0460 1.2744 0.9860 1.0019 2.3815 3.3948 3.6088 3.0990 3.4548 4.7668 4.0133 1.6704 1.5629 2.8372 1.4413 1.9439 2.6524 2.7254 1.7222 1.6591 1.4000 1.4598 1.9075 3.0068 3.0861 2.6174 9.1164 8.2401 8.3972 9.1828 9.3229 9.3638 5.4975 5.5436 6.0679 6.0629 6.3855 6.3734 6.4629 6.4539 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NProcShared=64 Mem=60GB OldChk=Me_Ph.chk Chk=Me_Ph_NBO.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,29=2,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/28=1,40=1,73=1,96=20/1,7 99/5=1,9=1/99 Me_Ph_NBO Redundant internal coordinates found in file. (old form). 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1S|2S|3S|4S|5PX|5PY|5PZ|42 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10434 0.88473 0.23507 0.22698 0.18195 0.74757 0.52569 0.51386 0.45569 0.46076 0.17822 0.23836 0.37667 0.34792 0.07811 0.02353 0.02830 0.00490 0.00955 0.00565 0.01754 0.01989 1.10448 0.88462 0.23745 0.22821 0.16706 0.75887 0.52886 0.51800 0.42106 0.45479 0.18997 0.25518 0.34865 -0.15288 0.06981 -0.02629 0.03176 0.00409 0.01176 0.00695 0.01763 0.02160 1.10436 0.88472 0.24003 0.21953 0.17949 0.74169 0.55297 0.50605 0.44829 0.48979 0.22411 0.23005 0.39866 -0.21391 0.11142 -0.28663 -0.06900 0.00480 0.00694 0.00933 0.01549 0.01607 1.10456 0.88473 0.23607 0.21546 0.16977 0.76311 0.53446 0.50241 0.43355 0.38163 0.12468 0.08010 0.33072 0.15766 -0.07511 0.11528 -0.01513 0.00687 0.01538 0.01600 0.03323 0.02939 1.10433 0.88471 0.22891 0.23040 0.18563 0.74657 0.51486 0.51911 0.46200 0.45598 0.18874 0.25446 0.40131 0.01315 -0.12066 0.01070 0.02531 0.00404 0.00823 0.00654 0.01725 0.01827 1.10445 0.88466 0.23136 0.23477 0.16976 0.75806 0.52166 0.52739 0.42934 0.44909 0.26345 0.16983 0.34075 0.24140 0.07276 -0.03352 0.00785 0.00603 0.00479 0.01265 0.02206 0.01550 0.27240 0.49445 0.03439 -0.04832 0.00641 0.01187 0.00653 0.27337 0.48382 0.02969 -0.03505 0.00746 0.01075 0.00635 0.27339 0.48694 0.05067 -0.02816 0.00722 0.01127 0.00724 0.27277 0.49509 0.02679 -0.04646 0.01426 0.00439 0.00564 1.09523 0.89611 0.26977 0.24339 0.29027 0.82852 0.61426 0.56939 0.65113 0.67404 0.42007 0.32735 0.49372 -0.47717 -0.11098 -0.09052 -0.06519 0.00480 0.00569 0.00701 0.00677 0.00944 1.13275 0.85355 0.20764 0.08249 0.17197 0.66309 0.42240 0.19294 0.35986 0.39002 0.01529 0.09483 0.06334 0.19159 0.15726 -0.00829 0.18743 0.02284 0.03532 0.01614 0.02138 0.01756 1.10438 0.88485 0.20541 0.22180 0.20838 0.73799 0.49827 0.52228 0.49783 0.50786 0.25225 0.35829 0.29068 0.12631 -0.03176 0.03663 0.06692 0.00781 0.01710 0.01745 0.01431 0.01003 0.27334 0.47562 0.05777 -0.01591 0.00489 0.00944 0.00860 0.27313 0.47099 0.03732 -0.00578 0.00998 0.00487 0.00625 0.27222 0.47917 0.05362 -0.01521 0.00445 0.00977 0.00665 1.10435 0.88491 0.21808 0.20426 0.21525 0.73685 0.51864 0.49396 0.51149 0.49223 0.31654 0.25677 0.30581 0.11542 0.00274 -0.00921 0.00510 0.00984 0.01415 0.01617 0.00559 0.02098 0.27298 0.47680 0.05144 0.00631 0.00674 0.00484 0.01015 0.27181 0.47827 0.05069 -0.00844 0.00821 0.00576 0.00685 0.27283 0.48133 0.04228 -0.00066 0.00793 0.00801 0.00549 1.10444 0.88467 0.21349 0.18617 0.23434 0.74905 0.49867 0.46103 0.53775 0.48310 0.25334 0.33895 0.22205 -0.45534 -0.06718 -0.14513 -0.05996 0.01486 0.01518 0.01042 0.00789 0.00803 1.10447 0.88464 0.21303 0.18902 0.23195 0.75883 0.49297 0.45575 0.52305 0.46259 0.22592 0.30103 0.26460 -0.17705 0.13496 -0.16098 0.11681 0.01594 0.01626 0.00862 0.01031 0.00891 1.10447 0.88462 0.21232 0.18357 0.23799 0.75887 0.49343 0.44771 0.53038 0.46317 0.28943 0.32859 0.17015 -0.21825 0.05881 0.10312 0.00111 0.01804 0.01592 0.01331 0.00544 0.00738 1.10440 0.88470 0.21214 0.19019 0.23698 0.75399 0.49359 0.46279 0.53023 0.45787 0.29205 0.32901 0.16256 0.16862 0.09861 0.03973 -0.00539 0.01790 0.01493 0.01256 0.00509 0.00755 1.10440 0.88470 0.21716 0.19067 0.23150 0.75399 0.50198 0.46388 0.52098 0.45742 0.23029 0.29877 0.25369 0.03938 0.00035 0.07048 0.10091 0.01616 0.01485 0.00822 0.00984 0.00895 1.10444 0.88468 0.21522 0.18669 0.23453 0.75774 0.49881 0.45578 0.52734 0.45800 0.24118 0.31347 0.21152 0.32202 -0.03043 0.01853 0.03075 0.01332 0.01758 0.01261 0.00770 0.00772 0.27248 0.49306 0.02552 -0.06228 0.01164 0.00802 0.00473 0.27246 0.49330 0.02589 -0.05945 0.00581 0.00529 0.01331 1.10444 0.88464 0.22486 0.17451 0.23515 0.74972 0.51515 0.43929 0.54054 0.47821 0.19850 0.38134 0.22794 -0.52073 -0.05234 -0.04891 -0.20875 0.01359 0.01765 0.00782 0.00892 0.00863 1.10446 0.88461 0.22440 0.17255 0.23741 0.75915 0.51148 0.42966 0.52910 0.45747 0.27879 0.33711 0.15912 -0.22770 0.07608 0.06689 0.13805 0.01913 0.01591 0.01169 0.00725 0.00610 1.10446 0.88463 0.22670 0.17770 0.23033 0.75723 0.51380 0.43836 0.51964 0.46694 0.20341 0.34254 0.25881 -0.10877 0.10381 -0.17063 0.25435 0.01410 0.02096 0.00687 0.00934 0.00894 1.10440 0.88468 0.22828 0.17979 0.23140 0.75308 0.51787 0.44797 0.52027 0.46310 0.20317 0.33533 0.24996 0.06506 -0.01315 0.05364 0.13396 0.01472 0.01878 0.00654 0.00909 0.00901 1.10440 0.88470 0.22311 0.18005 0.23630 0.75324 0.50862 0.44853 0.52905 0.45789 0.27263 0.35123 0.16125 0.05377 0.09510 0.00690 0.06193 0.01841 0.01546 0.01122 0.00681 0.00624 1.10443 0.88468 0.22880 0.17599 0.23206 0.75669 0.51901 0.43999 0.52293 0.45878 0.20296 0.34083 0.22578 0.32814 -0.03451 0.01903 0.01833 0.01350 0.01919 0.00908 0.00812 0.00904 0.27260 0.49326 0.02851 -0.06037 0.00666 0.00555 0.01214 0.27259 0.49306 0.02840 -0.05973 0.01322 0.00683 0.00433 0.27356 0.48065 0.02941 -0.02958 0.00654 0.00531 0.01254 0.27258 0.49390 0.02714 -0.03212 0.00660 0.00675 0.01094 0.27302 0.48540 0.02178 -0.04252 0.01397 0.00637 0.00433 0.27311 0.48148 0.03347 -0.05061 0.01231 0.00759 0.00457 0.27249 0.49371 0.02499 -0.03220 0.00718 0.00748 0.00964 0.27330 0.48062 0.02792 -0.02424 0.00566 0.00506 0.01384 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 C C C C C C H H H H N B C H H H C H H H C C C C C C H H C C C C C C H H H H H H H H -0.665284 -0.081639 0.185758 -0.044810 -0.159805 -0.434097 0.222274 0.223601 0.191430 0.227525 0.336900 -0.291400 -0.555050 0.186251 0.203258 0.189328 -0.439904 0.170748 0.186849 0.182786 0.504193 -0.081612 -0.109567 -0.470114 -0.378562 -0.489193 0.246829 0.243399 0.619821 -0.198716 -0.263519 -0.416956 -0.386845 -0.482841 0.241643 0.241282 0.221556 0.214212 0.237647 0.238069 0.216708 0.217846 -0.00000 alpha 72 73 74 75 76 77 78 79 80 81 O O O O O V V V V V -0.335522 -0.331024 -0.326171 -0.322998 -0.267939 -0.005101 0.036439 0.044454 0.045061 0.045836 1.106351 1.117578 1.140241 1.150568 1.502355 1.117845 0.204448 0.126701 1.013652 0.139955 8.499218234770D+02 0.2590 1.8274 0.0471 1.8463 -120.4807 -114.7259 -123.3195 1.5770 2.6266 -5.3945 -0.9720 4.7828 -3.8107 1.5770 2.6266 -5.3945 -985.8248 -836.6657 -22.7916 -331.2079 -297.9919 -5.1990 -317.1678 -295.8995 -29.1074 -19.9302 -8993.6562 -6181.7747 -2680.2241 -2108.6073 -139.1202 -2069.2939 624.2193 -105.7251 559.3255 -2573.9090 -1953.7307 -1552.1794 40.9372 -104.4951 -674.9198 GINC-IRENE3817 ZOUBRITL 2021-04-14T00:00:00.000 0 Me_Ph_NBO 0 1 Version=ES64L-G16RevC.01 HF=-853.7103082 RMSD=2.823e-09 Dipole=0.1018862,0.7189572,0.0185131 Quadrupole=-0.7226754,3.5558698,-2.8331944,1.1724977,1.9528108,-4.0106579 PG=C01 [X(C20H20B1N1)] 0 -0.6757851448 0.8367203625 0.4529042666 0 0.7004928625 0.9483983172 0.6051746911 0 1.3976721848 2.1277703876 0.3084176571 0 0.6461878607 3.2704281557 -0.0733102555 0 -0.7441783697 3.1511998821 -0.2310298328 0 -1.3879474016 1.9466091921 0.0170542562 0 -1.1804579207 -0.0987673308 0.6638343332 0 1.2673643271 0.0782314888 0.9225984317 0 -1.3361841648 4.0091111288 -0.5232146686 0 -2.4641147246 1.8880392948 -0.1093978668 0 1.2823451845 4.4841243916 -0.2990619727 0 2.9550754219 2.0178562699 0.2108376504 0 2.333158397 4.9572585451 0.5824582052 0 2.6209201969 4.1828277708 1.2939343381 0 3.2237814965 5.2500116065 0.0175548477 0 1.9838475927 5.8227284305 1.1631382065 0 0.5805957975 5.5466171 -0.981759324 0 0.0601716043 5.160402327 -1.8600994841 0 -0.147255936 6.0662927426 -0.3382829216 0 1.3115915887 6.2819393467 -1.3250925464 0 3.7489370906 1.2633076088 1.3335130832 0 4.9211784515 0.5412047207 1.0593584251 0 3.2985769965 1.2833666561 2.6633434615 0 5.6076169661 -0.133645044 2.0613846305 0 3.9943293321 0.6347672161 3.6756643746 0 5.1492104759 -0.080038154 3.3737448116 0 6.5022658047 -0.697937293 1.821619186 0 3.6332722516 0.6771641133 4.6974819471 0 3.702463648 2.5792592985 -1.0509850512 0 3.0635481069 2.6234249626 -2.2992978879 0 5.0148901862 3.0677699479 -0.9786927983 0 3.7079661743 3.1150653351 -3.4260587556 0 5.6582790136 3.5879337496 -2.0963867632 0 5.0071685478 3.6052680164 -3.3246658464 0 3.1968078048 3.1268052426 -4.3826988816 0 6.6685188735 3.9735594089 -2.0111365058 0 5.5365217003 3.0570800649 -0.0267338262 0 5.5094046887 4.0005719995 -4.2011948773 0 2.0420401169 2.2655659684 -2.3826141471 0 2.3864896356 1.8206237249 2.9044535348 0 5.6890688529 -0.5975515341 4.1594844162 0 5.2924801688 0.4959171515 0.0408064486