Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 12-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 36 36 89 90 408 (5D, 7F) def2SVP 102 102 C1[X(C17H12BIN5)] C1[X(C17H12BIN5)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 411.9308699999999 0 2 AuxInfo=1/0/N:3,2,4,1,5,33,34,28,30,32,27,23,36,35,25,24,6;16,15,17,14,12,13,11/E:(2,3)(4,5)(6,7)(8,9)(13,14)(15,16);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.3,11.3,13.1,14.1,15.2,16.2;1.3,2.3,3.3,4.3,5.3,6.3/rA:36nC3C3C3C3C3NHHHHIC3C3C3C3C3C3HHHHHBN2N2HC3C3HC3HC3C2C2N1N1/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;s11s12;s13;s14;s15;s12s16;s12;s14;s15;s16;s17;s6;s23;s23;s1;;s25s27;s28;s24s27;s30;s27;s32;s32;s34;s33;/rC:.7426,1.7465,-1.331;2.0585,1.8539,-1.695;3.0496,2.1762,-.7461;2.6252,2.3788,.5829;1.307,2.2578,.9275;.3291,1.9441,-.0149;4.0987,2.2654,-1.0281;2.3191,1.6859,-2.7417;3.3414,2.6269,1.3679;.9339,2.3912,1.9411;-.9645,-1.8015,-.7447;.8206,-1.2109,1.6552;.8397,-1.4318,.2786;2.0388,-1.4252,-.4331;3.2346,-1.2145,.2516;3.2317,-1.0093,1.6298;2.0248,-1.001,2.3261;-.1221,-1.1912,2.2031;2.045,-1.5801,-1.513;4.1742,-1.2052,-.3045;4.1716,-.8458,2.1611;2.0119,-.8266,3.4042;-1.0546,1.7844,.3627;-1.401,1.8593,1.7802;-2.0453,1.5698,-.6883;-.059,1.5067,-2.0276;-3.5926,.9494,1.1204;-3.2036,1.2041,-.3129;-3.7836,1.137,-1.2096;-2.5702,1.4699,2.0975;-2.6336,1.6047,3.1571;-4.7335,.3181,1.4896;-5.1851,.3479,2.9616;-5.58,-.4289,.4422;-6.2102,-.9851,-.3376;-5.5214,.3701,4.0575; /usr/local/CompChem/Gaussian/g16/g16 Output=8_adduct_PhI.log chk=8_adduct_PhI.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 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 12 12 12 12 12 14 1 1 1 1 127 12 12 12 12 12 12 1 1 1 1 1 11 14 14 1 12 12 1 12 1 12 12 12 14 14 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 0 0 0 0 0 2 1 1 1 1 5 0 0 0 0 0 0 1 1 1 1 1 3 2 2 1 0 0 1 0 1 0 0 0 2 2 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 2 2 3 3 4 4 5 5 6 6 11 12 12 12 13 14 14 15 15 16 16 17 18 23 23 24 25 27 27 27 28 30 32 32 33 34 2 6 26 3 8 19 4 7 5 9 6 10 13 23 13 13 17 18 14 15 19 16 20 17 21 22 24 24 25 30 28 28 30 32 29 31 33 34 36 35 1.3695 1.3936 1.0888 1.4095 1.0916 3.4389 1.4098 1.09 1.3679 1.0912 1.3938 1.0883 3.4269 1.4432 2.1069 1.3944 1.3944 1.0905 1.3943 1.394 1.0909 1.3934 1.0919 1.3934 1.092 1.0921 3.3346 1.4612 1.4602 1.2725 1.2714 1.5068 1.507 1.3552 1.07 1.07 1.54 1.54 1.1466 1.1466 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 1 3 3 8 2 2 4 3 3 5 4 4 6 1 1 1 5 5 13 13 13 17 6 6 6 11 11 12 13 13 15 14 14 16 15 15 17 12 12 16 12 2 6 6 24 18 18 23 23 28 28 30 25 25 27 24 24 27 27 27 33 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 19 23 23 23 24 24 24 25 27 27 27 28 28 28 30 30 30 32 32 32 6 26 26 3 8 19 8 19 19 4 7 7 5 9 9 6 10 10 5 13 23 13 23 23 17 18 18 11 12 14 12 14 14 15 19 19 16 20 20 17 21 21 16 22 22 24 14 24 25 25 23 30 30 28 30 32 32 27 29 29 27 31 31 33 34 34 121.669 123.6866 114.6442 120.971 118.1787 84.4813 120.8501 101.2707 84.1481 117.1216 121.4256 121.4527 120.9882 120.8859 118.123 121.7145 123.6531 114.632 117.5328 84.0852 121.054 93.3984 121.3805 90.6537 119.1441 120.714 120.1388 90.2101 85.7824 94.5752 119.7052 119.2945 120.9973 119.1856 120.6269 120.1873 120.4195 119.2936 120.2856 119.8005 120.0974 120.0994 120.4423 119.2626 120.2948 106.5239 84.8734 118.3866 118.5869 123.0232 89.1525 92.3423 116.36 116.6078 112.5353 123.7248 123.7395 124.3795 105.3318 130.2875 124.5675 105.2398 130.1917 119.8865 120.2269 119.8865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A67 A68 A69 A70 32 32 32 32 33 34 33 34 36 35 36 35 17 8 17 8 -1 -1 -2 -2 180.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0 180.0 180.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 6 6 6 26 26 26 2 2 2 26 26 26 1 1 8 8 19 19 1 3 8 2 2 7 7 3 3 9 9 4 4 4 10 10 10 1 1 1 5 5 5 23 23 23 1 1 5 5 13 13 17 17 17 18 18 18 13 13 18 18 13 17 6 6 11 11 12 12 13 13 19 19 13 15 14 14 20 20 15 15 21 21 12 12 6 6 25 25 6 24 18 18 23 23 23 23 30 30 32 32 28 28 32 32 28 28 30 30 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 23 23 23 23 23 23 24 24 24 24 25 25 27 27 27 27 27 27 27 27 27 27 27 27 2 2 2 2 2 2 6 6 6 6 6 6 3 3 3 3 3 3 19 19 19 4 4 4 4 5 5 5 5 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 23 23 23 23 23 23 13 13 13 13 13 13 17 17 17 17 18 18 14 14 14 14 14 14 15 15 15 15 19 19 16 16 16 16 17 17 17 17 24 24 24 24 24 24 25 25 30 30 30 30 28 28 28 28 28 28 30 30 30 30 32 32 32 32 3 8 19 3 8 19 5 13 23 5 13 23 4 7 4 7 4 7 14 14 14 5 9 5 9 6 10 6 10 1 13 23 1 13 23 11 12 14 11 12 14 11 12 14 24 25 24 25 24 25 6 11 14 6 11 14 16 22 16 22 24 24 15 19 15 19 15 19 16 20 16 20 2 2 17 21 17 21 12 22 12 22 23 30 18 30 18 30 28 28 27 31 27 31 27 29 25 29 25 29 24 31 24 31 33 34 33 34 -0.2699 179.9075 99.577 179.5764 -0.2462 -80.5767 0.0141 -90.7423 -177.9341 -179.8453 89.3983 2.2066 0.0787 -179.8835 179.8966 -0.0656 -90.2215 89.8163 -74.4334 46.0914 166.4355 0.3715 179.7429 -179.6662 -0.2949 -0.6458 179.1348 179.9659 -0.2535 0.4439 85.5414 178.3849 -179.3551 -94.2576 -1.4141 -76.6836 163.5401 42.7333 165.9682 46.1918 -74.615 44.4783 -75.298 163.8952 173.3123 -7.3307 -4.5565 174.8006 89.8252 -90.8178 -93.775 178.3935 -0.9662 85.5801 -2.2513 178.389 0.1131 179.9302 -179.2458 0.5713 -81.6085 97.7403 88.8184 -91.0234 -178.3665 1.7918 0.9958 -178.846 -0.1722 -179.7693 179.6702 0.0732 95.399 -84.4412 -0.6638 179.9337 178.9293 -0.4733 0.6937 -179.1215 -179.9037 0.2811 44.0446 160.3927 -75.0956 -167.2898 105.5778 13.3835 168.1372 -12.5374 -90.2274 90.0999 -0.0126 -179.6853 -1.6883 177.9592 13.1118 -166.4426 -166.6835 13.762 -12.164 167.4226 167.6313 -12.7821 -167.8592 12.1408 12.3681 -167.6319 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 433 A 408 A 726 433 2106.4367138126 36 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 67 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00091 0.00345 0.00580 0.00843 0.01067 0.01209 0.01297 0.01473 0.01594 0.01883 0.01919 0.01988 0.02032 0.02097 0.02130 0.02163 0.02169 0.02174 0.02227 0.02252 0.02370 0.02389 0.02396 0.02517 0.02601 0.02703 0.02735 0.02882 0.03155 0.03231 0.04035 0.04323 0.04943 0.05121 0.05176 0.05420 0.05567 0.07175 0.07532 0.10896 0.11896 0.12665 0.14194 0.14513 0.15155 0.15804 0.15978 0.16006 0.16009 0.16049 0.16057 0.16154 0.16315 0.16775 0.17890 0.18209 0.18977 0.21304 0.21949 0.22039 0.22815 0.23991 0.24939 0.25057 0.25610 0.28170 0.28572 0.31495 0.32084 0.33687 0.34585 0.34588 0.34618 0.34655 0.34675 0.34811 0.34996 0.35070 0.35255 0.36006 0.37138 0.37410 0.38188 0.39321 0.40413 0.41055 0.41868 0.43096 0.44574 0.46448 0.46864 0.47011 0.48032 0.48440 0.49838 0.50786 0.54136 0.68797 0.79778 1.36036 1.36992 -1.57883430e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.61661 2.54117 2.06441 2.63286 2.05912 6.96631 2.63518 2.06335 2.61473 2.05978 2.54275 2.06414 6.80128 2.93529 3.98347 2.63603 2.63530 2.06114 2.63794 2.63650 2.06266 2.63445 2.06428 2.63295 2.06185 2.06384 8.88491 2.65937 2.65888 2.47458 2.47408 2.70447 2.70389 2.70327 2.08091 2.08092 2.68529 2.68523 2.19560 2.19558 2.11003 2.17278 2.00037 2.07565 2.08437 1.60055 2.12310 1.28553 1.81359 2.08374 2.09923 2.10021 2.07638 2.12041 2.08638 2.10924 2.17719 1.99676 2.11130 1.19687 2.08694 1.82567 2.08469 1.66633 2.08092 2.10833 2.09377 1.95766 1.39058 1.37394 2.08682 2.08684 2.10952 2.08078 2.10420 2.09820 2.10210 2.08367 2.09742 2.08982 2.09980 2.09346 2.10323 2.08243 2.09731 1.02437 1.45622 2.02630 2.02793 2.22890 0.78378 1.62864 1.99340 1.99385 2.04181 2.12087 2.12046 2.15317 2.07300 2.05701 2.15347 2.07317 2.05655 2.11973 2.12041 2.04300 3.12495 3.12210 3.12645 3.13927 0.00557 3.13429 1.26620 -3.13057 -0.00185 -1.86994 -0.01014 -1.66141 -3.12717 3.12652 1.47524 0.00948 -0.00085 3.13858 -3.12928 0.01015 -1.44466 1.69477 -0.00716 2.08210 -2.11748 0.00057 3.13932 -3.13886 -0.00011 -0.00499 3.13586 3.13940 -0.00294 0.00984 1.29281 3.12690 -3.13109 -1.84812 -0.01402 0.00296 -2.05413 2.05407 -2.05598 2.17012 -0.00486 2.09158 0.03449 -2.14049 3.11264 -0.01773 -0.00477 -3.13514 1.91820 -1.21217 -1.22399 -3.13910 -0.00066 1.89855 -0.01656 3.12188 0.00315 3.12221 -3.11955 -0.00049 -2.22586 0.89654 1.23093 -1.91451 3.13714 -0.00830 -0.00130 3.13644 0.00079 3.14044 -3.13697 0.00268 1.24061 -1.90487 0.00167 -3.12432 -3.13796 0.01923 -0.00367 -3.12253 3.12239 0.00352 1.87773 -2.28331 -1.87382 -3.07489 1.25505 0.05397 3.07534 -0.05352 -0.72464 2.41620 -0.00467 3.13617 0.00375 -3.13671 0.03751 -3.10520 -3.11412 0.02636 -0.03699 3.10534 3.11463 -0.02622 3.14126 0.00994 -0.01083 3.14104 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 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 0.00001 -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 0.00000 0.00000 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0.00001 -0.00005 -0.00000 -0.00005 0.00003 -0.00014 0.00019 -0.00006 0.00023 -0.00002 0.00007 0.00003 -0.00013 -0.00013 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00000 -0.00002 -0.00001 0.00002 0.00002 0.00003 0.00002 -0.00009 -0.00012 -0.00010 -0.00012 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00028 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00079 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00130 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00000 -0.00027 0.00033 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00033 0.00002 -0.00029 -0.00002 0.00002 -0.00000 0.00000 0.00000 -0.00024 0.00010 0.00022 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00010 0.00022 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-0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00004 0.00003 0.00003 0.00002 -0.00015 -0.00017 -0.00014 -0.00015 2.61662 2.54117 2.06441 2.63286 2.05912 6.96659 2.63517 2.06335 2.61473 2.05978 2.54275 2.06414 6.80049 2.93528 3.98346 2.63604 2.63529 2.06112 2.63791 2.63652 2.06265 2.63444 2.06428 2.63296 2.06185 2.06384 8.88360 2.65937 2.65890 2.47458 2.47408 2.70446 2.70388 2.70328 2.08091 2.08092 2.68528 2.68523 2.19561 2.19558 2.11002 2.17278 2.00037 2.07565 2.08436 1.60053 2.12310 1.28526 1.81392 2.08373 2.09923 2.10022 2.07638 2.12042 2.08638 2.10924 2.17718 1.99676 2.11129 1.19720 2.08696 1.82538 2.08467 1.66635 2.08092 2.10833 2.09377 1.95742 1.39067 1.37415 2.08681 2.08685 2.10952 2.08078 2.10418 2.09822 2.10210 2.08366 2.09743 2.08982 2.09980 2.09346 2.10323 2.08244 2.09730 1.02447 1.45644 2.02631 2.02792 2.22889 0.78396 1.62869 1.99340 1.99386 2.04181 2.12087 2.12046 2.15317 2.07300 2.05701 2.15347 2.07317 2.05655 2.11972 2.12041 2.04301 3.12501 3.12214 3.12647 3.13931 0.00553 3.13431 1.26584 -3.13059 -0.00181 -1.87028 -0.01011 -1.66122 -3.12720 3.12652 1.47541 0.00943 -0.00082 3.13860 -3.12930 0.01013 -1.44445 1.69498 -0.00719 2.08212 -2.11756 0.00056 3.13931 -3.13887 -0.00012 -0.00499 3.13587 3.13939 -0.00293 0.00983 1.29303 3.12695 -3.13110 -1.84790 -0.01398 0.00290 -2.05420 2.05411 -2.05614 2.16994 -0.00494 2.09150 0.03440 -2.14048 3.11274 -0.01767 -0.00473 -3.13514 1.91790 -1.21251 -1.22435 -3.13923 -0.00068 1.89827 -0.01661 3.12194 0.00317 3.12228 -3.11961 -0.00050 -2.22565 0.89683 1.23121 -1.91416 3.13727 -0.00810 -0.00128 3.13653 0.00079 3.14044 -3.13704 0.00261 1.24027 -1.90514 0.00166 -3.12435 -3.13797 0.01921 -0.00367 -3.12258 3.12240 0.00348 1.87782 -2.28337 -1.87366 -3.07497 1.25525 0.05395 3.07542 -0.05348 -0.72490 2.41596 -0.00469 3.13617 0.00374 -3.13673 0.03749 -3.10521 -3.11413 0.02635 -0.03696 3.10537 3.11466 -0.02620 3.14110 0.00977 -0.01097 3.14089 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001701 0.000382 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.812363e-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 1 1 1 2 2 2 3 3 4 4 5 5 6 6 11 12 12 12 13 14 14 15 15 16 16 17 18 23 23 24 25 27 27 27 28 30 32 32 33 34 2 6 26 3 8 19 4 7 5 9 6 10 13 23 13 13 17 18 14 15 19 16 20 17 21 22 24 24 25 30 28 28 30 32 29 31 33 34 36 35 1.3847 1.3447 1.0924 1.3932 1.0896 3.6864 1.3945 1.0919 1.3837 1.09 1.3456 1.0923 3.5991 1.5533 2.108 1.3949 1.3945 1.0907 1.3959 1.3952 1.0915 1.3941 1.0924 1.3933 1.0911 1.0921 4.7017 1.4073 1.407 1.3095 1.3092 1.4311 1.4308 1.4305 1.1012 1.1012 1.421 1.421 1.1619 1.1618 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 1 3 3 8 2 2 4 3 3 5 4 4 6 1 1 1 5 5 13 13 13 17 6 6 6 11 11 12 13 13 15 14 14 16 15 15 17 12 12 16 12 2 6 6 24 18 18 23 23 28 28 30 25 25 27 24 24 27 27 27 33 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 19 23 23 23 24 24 24 25 27 27 27 28 28 28 30 30 30 32 32 32 6 26 26 3 8 19 8 19 19 4 7 7 5 9 9 6 10 10 5 13 23 13 23 23 17 18 18 11 12 14 12 14 14 15 19 19 16 20 20 17 21 21 16 22 22 24 14 24 25 25 23 30 30 28 30 32 32 27 29 29 27 31 31 33 34 34 120.8956 124.491 114.6128 118.9257 119.4255 91.7045 121.6445 73.6556 103.9113 119.3894 120.2771 120.3334 118.968 121.4908 119.541 120.8505 124.7437 114.4058 120.9684 68.5754 119.5729 104.6034 119.4439 95.4738 119.2282 120.7985 119.9644 112.1655 79.6741 78.7208 119.5662 119.5672 120.8663 119.2199 120.5617 120.218 120.4414 119.3852 120.1732 119.7379 120.3097 119.9464 120.506 119.3146 120.1668 58.692 83.4355 116.0982 116.1916 127.7065 44.9074 93.3144 114.2132 114.2395 116.9873 121.5168 121.4933 123.3677 118.7743 117.8579 123.3846 118.7837 117.8316 121.4516 121.4907 117.0552 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A67 A68 A69 32 32 32 33 34 33 36 35 36 17 8 17 -1 -1 -2 179.0465 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.8831 179.1323 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 6 6 6 26 26 26 2 2 2 26 26 26 1 1 8 8 19 19 1 3 8 2 2 7 7 3 3 9 9 4 4 4 10 10 10 1 1 1 5 5 5 23 23 23 1 1 5 5 13 13 17 17 17 18 18 18 13 13 18 18 13 17 6 6 11 11 12 12 13 13 19 19 13 15 14 14 20 20 15 15 21 21 12 12 6 6 25 25 6 24 18 18 23 23 23 23 30 30 32 32 28 28 32 32 28 28 30 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 23 23 23 23 23 23 24 24 24 24 25 25 27 27 27 27 27 27 27 27 27 27 27 2 2 2 2 2 2 6 6 6 6 6 6 3 3 3 3 3 3 19 19 19 4 4 4 4 5 5 5 5 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 23 23 23 23 23 23 13 13 13 13 13 13 17 17 17 17 18 18 14 14 14 14 14 14 15 15 15 15 19 19 16 16 16 16 17 17 17 17 24 24 24 24 24 24 25 25 30 30 30 30 28 28 28 28 28 28 30 30 30 30 32 32 32 3 8 19 3 8 19 5 13 23 5 13 23 4 7 4 7 4 7 14 14 14 5 9 5 9 6 10 6 10 1 13 23 1 13 23 11 12 14 11 12 14 11 12 14 24 25 24 25 24 25 6 11 14 6 11 14 16 22 16 22 24 24 15 19 15 19 15 19 16 20 16 20 2 2 17 21 17 21 12 22 12 22 23 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D2 -0.0333977723 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 0 411.9308699999999 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AuxInfo=1/0/N:3,2,4,1,5,33,34,28,30,32,27,23,36,35,25,24,6;16,15,17,14,12,13,11/E:(2,3)(4,5)(6,7)(8,9)(13,14)(15,16);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.3,11.3,13.1,14.1,15.2,16.2;1.3,2.3,3.3,4.3,5.3,6.3/rA:36nC3C3C3C3C3NHHHHIC3C3C3C3C3C3HHHHHBN2N2HC3C3HC3HC3C2C2N1N1/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;s11s12;s13;s14;s15;s12s16;s12;s14;s15;s16;s17;s6;s23;s23;s1;;s25s27;s28;s24s27;s30;s27;s32;s32;s34;s33;/rC:-1.1,-1.2336,-1.6271;-2.3607,-1.7929,-1.7495;-2.6346,-2.9884,-1.0884;-1.6368,-3.5915,-.3233;-.3966,-2.9836,-.2402;-.1479,-1.8316,-.8893;-3.6221,-3.4475,-1.1674;-3.1162,-1.2845,-2.3477;-1.8143,-4.5256,.2096;.4485,-3.3694,.3344;-3.4029,1.6244,-.1257;-.6104,1.2066,1.0225;-1.9001,.6754,1.0077;-2.2077,-.4786,1.7305;-1.2062,-1.1038,2.4738;.0867,-.5827,2.496;.3791,.5714,1.7722;-.3668,2.0978,.4428;-3.2197,-.8873,1.7192;-1.4441,-2.0063,3.0413;.8721,-1.0824,3.065;1.3937,.9757,1.7703;1.2499,-1.1671,-.7574;2.1788,-1.8366,.0607;1.4327,.0392,-1.4582;-.7906,-.2969,-2.0965;3.6046,.0536,-.4065;2.5959,.6059,-1.2582;2.8165,1.5572,-1.7672;3.3165,-1.2055,.2093;4.0967,-1.66,.8395;4.8499,.7236,-.1903;5.8504,.174,.656;5.1362,1.9736,-.8024;5.3487,2.997,-1.3097;6.6527,-.2919,1.3553; 0.3013364 0.1036925 0.0912192 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 429 429 429 429 429 MxSgAt= 36 MxSgA2= 36. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 430 430 430 430 430 MxSgAt= 36 MxSgA2= 36. 1 0.7993 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 C C C C C N H H H H I C C C C C C H H H H H B N N H C C H C H C C C N N 13 13 13 13 13 14 1 1 1 1 127 13 13 13 13 13 13 1 1 1 1 1 11 14 14 1 13 13 1 13 1 13 13 13 14 14 0.02604 -0.01960 0.02972 -0.01950 0.02549 -0.04377 -0.00236 0.00093 0.00092 -0.00190 0.00000 0.00030 0.00059 0.00018 0.00034 -0.00008 0.00014 -0.00000 -0.00000 0.00003 -0.00001 0.00001 0.03393 -0.02765 -0.02524 -0.00193 -0.04035 0.03182 -0.00262 0.03884 -0.00269 0.08378 -0.04220 -0.04325 0.02293 0.02191 29.27638 -22.03452 33.41533 -21.92728 28.65285 -14.14098 -10.54350 4.17530 4.11738 -8.50837 0.00014 0.34006 0.65970 0.19991 0.38418 -0.09403 0.15251 -0.00176 -0.00820 0.14932 -0.02304 0.04161 48.67494 -8.93537 -8.15547 -8.61220 -45.36362 35.76632 -11.72253 43.66550 -12.02713 94.18401 -47.44461 -48.62327 7.40970 7.07953 10.44654 -7.86247 11.92342 -7.82420 10.22405 -5.04585 -3.76218 1.48985 1.46918 -3.03600 0.00005 0.12134 0.23540 0.07133 0.13708 -0.03355 0.05442 -0.00063 -0.00293 0.05328 -0.00822 0.01485 17.36843 -3.18836 -2.91008 -3.07305 -16.18687 12.76231 -4.18289 15.58093 -4.29158 33.60720 -16.92942 -17.34999 2.64396 2.52615 9.76555 -7.34993 11.14615 -7.31415 9.55756 -4.71692 -3.51693 1.39273 1.37341 -2.83809 0.00005 0.11343 0.22005 0.06668 0.12815 -0.03136 0.05087 -0.00059 -0.00273 0.04981 -0.00768 0.01388 16.23621 -2.98052 -2.72037 -2.87272 -15.13168 11.93036 -3.91022 14.56524 -4.01182 31.41640 -15.82582 -16.21898 2.47161 2.36148 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 -0.066970 0.036949 -0.078739 0.035529 -0.065773 0.068590 0.011800 0.003427 0.002739 -0.002909 -0.000076 -0.000390 0.000726 0.000159 0.000211 0.000281 0.000141 0.000214 0.000170 0.000229 0.000213 0.000019 -0.069506 0.047979 0.053781 -0.000964 0.019298 -0.065126 -0.009151 -0.082284 -0.011386 -0.077022 -0.002279 0.001187 -0.040464 -0.026196 0.068818 -0.032974 0.074388 -0.032540 0.060345 -0.065861 -0.004457 -0.001674 -0.001742 -0.000116 0.001937 0.000201 0.000003 0.000805 0.000177 -0.000475 -0.000717 -0.000920 0.000657 0.000147 -0.000451 -0.000668 0.083394 -0.048396 -0.055811 -0.000906 -0.031286 0.126714 -0.000405 0.105399 0.003010 0.070418 -0.012775 0.005431 0.019193 0.024949 -0.001848 -0.003975 0.004351 -0.002990 0.005427 -0.002729 -0.007343 -0.001754 -0.000997 0.003024 -0.001861 0.000189 -0.000729 -0.000964 -0.000389 0.000194 0.000577 0.000706 -0.000827 -0.000375 0.000238 0.000649 -0.013888 0.000417 0.002030 0.001870 0.011988 -0.061588 0.009557 -0.023114 0.008376 0.006604 0.015055 -0.006619 0.021271 0.001247 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 -0.005233 0.006975 -0.015197 0.004711 -0.015635 0.005514 -0.000252 0.001677 -0.001246 -0.003152 -0.001116 -0.000355 -0.000981 -0.000449 -0.000451 -0.000383 -0.000344 -0.000646 -0.000755 -0.000557 -0.000171 -0.000082 -0.022786 0.025455 0.002404 0.003448 0.037122 -0.077152 0.000303 -0.060637 -0.003603 -0.218354 0.004899 0.025929 -0.081563 -0.069393 -0.005792 0.002081 -0.010887 0.007400 -0.009590 0.003834 0.001824 -0.001464 0.002396 0.004447 0.000014 -0.000707 -0.000890 -0.000189 -0.000253 -0.000553 -0.000788 -0.000882 -0.000056 -0.000305 -0.000476 -0.000625 -0.014008 0.014153 0.017143 -0.005477 0.019220 -0.028027 -0.006596 -0.035317 0.000892 -0.193787 0.027689 -0.000274 -0.060151 -0.084566 0.095927 -0.047602 0.120734 -0.047221 0.096828 -0.098890 0.005427 -0.000371 -0.000574 -0.003208 0.000381 0.002221 0.001055 0.000948 0.000780 0.000506 0.000679 0.001516 0.000172 0.000644 0.000240 0.000291 0.099380 -0.056950 -0.066328 -0.002399 -0.023811 0.071891 -0.006131 0.115093 -0.008599 0.266276 -0.029624 -0.035802 0.125389 0.111426 0.552 -0.4601 0.6954 0.833 0.3417 -0.4351 -0.0374 0.8195 0.5719 -0.0699 -0.0661 0.136 -9.381 -8.869 18.249 -3.347 -3.165 6.512 -3.129 -2.958 6.087 1 C 13 -0.0647 0.8028 0.5927 0.3332 -0.5425 0.7712 0.9406 0.2474 -0.2324 -0.0687 0.0304 0.0383 -9.216 4.081 5.135 -3.289 1.456 1.832 -3.074 1.361 1.713 2 C 13 -0.0676 -0.6032 0.7947 0.9948 0.0199 0.0998 -0.076 0.7973 0.5988 -0.0864 -0.0801 0.1665 -11.59 -10.753 22.343 -4.136 -3.837 7.973 -3.866 -3.587 7.453 3 C 13 -0.0789 0.8018 0.5924 -0.4586 -0.5568 0.6926 0.8851 -0.217 0.4117 -0.0679 0.0301 0.0378 -9.11 4.036 5.075 -3.251 1.44 1.811 -3.039 1.346 1.693 4 C 13 0.6709 0.4938 -0.5532 0.736 -0.3524 0.578 -0.0905 0.795 0.5999 -0.0694 -0.0658 0.1352 -9.309 -8.832 18.141 -3.322 -3.152 6.473 -3.105 -2.946 6.051 5 C 13 -0.0324 0.8071 0.5895 0.9777 -0.0967 0.1862 -0.2073 -0.5825 0.786 -0.1383 0.0688 0.0695 -5.335 2.652 2.682 -1.904 0.946 0.957 -1.779 0.885 0.895 6 N 14 -0.0684 -0.6037 0.7943 -0.0735 0.797 0.5995 0.995 0.0174 0.0988 -0.0116 -4.0E-4 0.012 -6.203 -0.188 6.39 -2.213 -0.067 2.28 -2.069 -0.063 2.132 7 H 1 -0.3658 0.7471 -0.555 0.0274 0.6047 0.796 0.9303 0.276 -0.2417 -0.0022 -0.0021 0.0043 -1.184 -1.113 2.297 -0.422 -0.397 0.82 -0.395 -0.371 0.766 8 H 1 -0.4743 -0.2438 0.8459 0.0855 0.9436 0.3199 0.8762 -0.2241 0.4267 -0.0022 -0.0021 0.0042 -1.161 -1.094 2.254 -0.414 -0.39 0.804 -0.387 -0.365 0.752 9 H 1 0.889 0.3062 -0.3406 -0.0642 0.8197 0.5692 0.4535 -0.4842 0.7483 -0.0057 -0.0021 0.0078 -3.04 -1.119 4.159 -1.085 -0.399 1.484 -1.014 -0.373 1.387 10 H 1 -0.0815 -0.1217 0.9892 0.9124 0.3904 0.1232 -0.4011 0.9126 0.0793 -0.0019 -6.0E-4 0.0025 -0.205 -0.059 0.264 -0.073 -0.021 0.094 -0.068 -0.02 0.088 11 I 127 0.1592 -0.678 0.7176 0.9566 0.2857 0.0578 -0.2442 0.6772 0.6941 -0.0021 -5.0E-4 0.0026 -0.277 -0.072 0.35 -0.099 -0.026 0.125 -0.093 -0.024 0.117 12 C 13 0.1068 -0.5247 0.8446 0.7022 0.6412 0.3095 0.7039 -0.56 -0.4369 -0.0015 -6.0E-4 0.0021 -0.201 -0.075 0.276 -0.072 -0.027 0.099 -0.067 -0.025 0.092 13 C 13 -0.0041 -0.3993 0.9168 0.9317 0.3315 0.1486 -0.3633 0.8548 0.3707 -0.0014 -0.0 0.0014 -0.185 -0.004 0.189 -0.066 -0.001 0.067 -0.062 -0.001 0.063 14 C 13 -0.0518 -0.5863 0.8085 0.8486 0.401 0.3452 -0.5266 0.7039 0.4767 -9.0E-4 -1.0E-4 0.001 -0.126 -0.014 0.14 -0.045 -0.005 0.05 -0.042 -0.005 0.047 15 C 13 0.112 0.9027 -0.4155 0.7452 0.2003 0.636 0.6574 -0.3809 -0.6503 -8.0E-4 -3.0E-4 0.001 -0.101 -0.04 0.141 -0.036 -0.014 0.05 -0.034 -0.013 0.047 16 C 13 0.0078 0.9206 -0.3905 0.8334 0.2098 0.5113 -0.5527 0.3294 0.7655 -0.001 -4.0E-4 0.0014 -0.135 -0.058 0.193 -0.048 -0.021 0.069 -0.045 -0.019 0.064 17 C 13 0.0595 0.8661 -0.4964 0.8755 0.1937 0.4427 -0.4796 0.4609 0.7467 -0.0018 -4.0E-4 0.0022 -0.978 -0.2 1.178 -0.349 -0.071 0.42 -0.326 -0.067 0.393 18 H 1 -0.0467 -0.1362 0.9896 0.8102 0.5743 0.1173 -0.5843 0.8072 0.0836 -8.0E-4 -4.0E-4 0.0012 -0.452 -0.199 0.651 -0.161 -0.071 0.232 -0.151 -0.066 0.217 19 H 1 -0.0768 -0.5855 0.807 0.7921 0.4557 0.4061 -0.6055 0.6704 0.4288 -8.0E-4 -2.0E-4 0.0011 -0.434 -0.132 0.566 -0.155 -0.047 0.202 -0.145 -0.044 0.189 20 H 1 0.0488 0.9615 -0.2705 0.7394 0.1473 0.657 -0.6715 0.2321 0.7037 -5.0E-4 -2.0E-4 8.0E-4 -0.281 -0.13 0.411 -0.1 -0.046 0.147 -0.094 -0.043 0.137 21 H 1 -0.1012 0.9634 -0.2481 0.8547 0.2118 0.4739 -0.5091 0.1641 0.8449 -7.0E-4 -3.0E-4 0.0011 -0.392 -0.185 0.577 -0.14 -0.066 0.206 -0.131 -0.062 0.193 22 H 1 -0.0558 -0.5342 0.8435 0.991 0.0733 0.112 -0.1217 0.8422 0.5253 -0.0759 -0.0728 0.1487 -12.996 -12.46 25.456 -4.637 -4.446 9.083 -4.335 -4.156 8.491 23 B 11 -0.2032 0.8193 0.5361 0.1273 -0.5208 0.8441 0.9708 0.2398 0.0016 -0.092 0.0377 0.0543 -3.547 1.454 2.094 -1.266 0.519 0.747 -1.183 0.485 0.698 24 N 14 -0.0745 0.8306 0.5519 -0.5758 -0.4877 0.6562 0.8142 -0.2689 0.5146 -0.1001 0.0363 0.0638 -3.861 1.399 2.461 -1.378 0.499 0.878 -1.288 0.467 0.821 25 N 14 0.8082 -0.3445 0.4776 0.04 0.8412 0.5392 -0.5875 -0.4167 0.6937 -0.0057 -0.0023 0.0079 -3.025 -1.216 4.241 -1.079 -0.434 1.513 -1.009 -0.406 1.415 26 H 1 -0.4525 0.8099 0.3732 -0.1047 -0.4638 0.8797 0.8856 0.359 0.2947 -0.063 0.0223 0.0407 -8.454 2.986 5.467 -3.016 1.066 1.951 -2.82 0.996 1.824 27 C 13 0.9218 0.2189 0.3199 -0.22 -0.3838 0.8968 -0.3191 0.8971 0.3057 -0.0932 -0.0855 0.1786 -12.502 -11.471 23.973 -4.461 -4.093 8.554 -4.17 -3.826 7.997 28 C 13 0.9274 0.1612 0.3375 -0.2717 0.9105 0.3118 -0.257 -0.3809 0.8882 -0.0115 -0.0026 0.0141 -6.135 -1.385 7.52 -2.189 -0.494 2.683 -2.046 -0.462 2.508 29 H 1 0.9683 0.2265 0.1052 0.0231 -0.5008 0.8653 -0.2487 0.8354 0.4901 -0.1003 -0.0907 0.191 -13.461 -12.167 25.627 -4.803 -4.341 9.144 -4.49 -4.058 8.548 30 C 13 0.9619 0.2647 0.0685 -0.2508 0.7547 0.6062 0.1087 -0.6003 0.7924 -0.0123 -0.0027 0.015 -6.57 -1.44 8.01 -2.344 -0.514 2.858 -2.191 -0.48 2.672 31 H 1 0.8801 0.3519 0.3188 -0.0043 -0.6655 0.7464 -0.4748 0.6583 0.5842 -0.2345 -0.2297 0.4642 -31.469 -30.819 62.288 -11.229 -10.997 22.226 -10.497 -10.28 20.777 32 C 13 -0.4812 0.6612 0.5756 0.7567 0.6448 -0.1081 0.4426 -0.3835 0.8106 -0.0421 -0.0021 0.0442 -5.653 -0.276 5.93 -2.017 -0.099 2.116 -1.886 -0.092 1.978 33 C 13 -0.381 0.667 0.6403 0.8149 -0.0849 0.5733 0.4367 0.7402 -0.5112 -0.0437 -0.0017 0.0455 -5.871 -0.229 6.1 -2.095 -0.082 2.177 -1.958 -0.076 2.035 34 C 13 0.4192 0.7487 -0.5135 0.8148 -0.0608 0.5766 -0.4005 0.6601 0.6355 -0.1125 -0.0769 0.1894 -4.337 -2.968 7.305 -1.548 -1.059 2.607 -1.447 -0.99 2.437 35 N 14 -5.61746767e+00 -9.58483757e-01 -6.64545076e-01 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 6 6 6 6 6 7 1 1 1 1 53 6 6 6 6 6 6 1 1 1 1 1 5 7 7 1 6 6 1 6 1 6 6 6 7 7 -0.017298611 0.004159412 0.029702436 0.017989138 0.003906920 0.000945785 -0.019978821 -0.001385159 0.004838671 0.016174131 -0.000367859 -0.010313240 -0.029810219 -0.008386545 -0.017607776 0.068523149 0.008177800 -0.019224928 0.000186880 -0.000142156 0.000051104 0.000231264 0.000038513 0.000638089 0.000102433 -0.000182615 -0.000651251 -0.002456552 -0.000419129 0.000864067 0.001756876 -0.002825844 0.000504361 0.000485761 0.001035913 0.000800074 -0.003295399 -0.001244423 -0.002309635 0.001488047 0.000216766 0.001257194 0.000341587 0.000710736 -0.000414203 0.000701877 0.000707033 0.000496507 -0.000058298 0.000497651 0.000650989 -0.000493260 -0.000442010 0.000104303 -0.000140739 -0.000790856 -0.000168056 0.000532037 -0.000516473 0.000087233 0.000051823 -0.000276934 0.000085197 0.000071955 -0.000269148 0.000095260 -0.057280671 -0.003929264 0.014875669 0.046670005 0.005190792 -0.054842219 0.065097443 0.018165439 0.022773766 -0.002564932 -0.000352576 0.000608791 0.052195595 0.032798758 -0.018661041 -0.009530474 -0.008945320 0.028446634 -0.042026231 -0.013224230 0.000517226 -0.025387675 -0.008569080 -0.015952408 -0.035912739 -0.011420652 0.022801888 -0.069478569 -0.035846912 0.022710209 0.021415377 -0.009900759 -0.090021237 0.043805551 0.046756190 0.069154743 -0.014612671 -0.014540722 -0.020742081 -0.007495065 0.001616740 0.027897880 0.090021237 0.023264545 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7857 0.7760 0.7757 0.7757 0.7754 0.7753 0.7755 0.7756 0.7756 0.7756 0.7756 0.7755 0.7755 0.7754 0.7754 0.7754 0.7755 0.7755 0.7755 0.7754 0.7754 0.7754 0.7753 0.7753 0.7753 0.7753 0.7754 0.7753 0.7753 0.7753 0.7753 0.7753 0.7752 0.7750 0.7750 0.7748 0.7750 0.7748 0.7751 0.7749 0.7748 0.7749 0.7749 0.7748 0.7747 0.7748 0.7748 0.7747 0.7747 0.7770 0.7748 0.7749 0.7750 0.7749 0.7747 0.7747 0.7747 0.7747 0.7747 0.7747 0.7747 0.7747 0.7747 0.7747 0.7747 open 1 1 1 -1250.40561930508 -1250.40563025310 -0.000010948015 -1250.40563077765 -0.000000524550 -1250.40563081036 -0.000000032711 -1250.40563082747 -0.000000017112 -1250.40563082842 -0.000000000953 -1250.40563082874 -0.000000000319 -1250.40563082881 -0.000000000071 -1250.40563082881 -0.000000000003 -1250.40563083 9 0.7747 1.056261760374e+03 -7.004997137125e+03 2.614916144684e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572478526 LenY= 1572290596 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7747 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 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 C C C C C N H H H H I C C C C C C H H H H H B N N H C C H C H C C C N N 13 13 13 13 13 14 1 1 1 1 127 13 13 13 13 13 13 1 1 1 1 1 11 14 14 1 13 13 1 13 1 13 13 13 14 14 0.00450 -0.00329 0.00419 -0.00328 0.00442 -0.01392 -0.00033 0.00016 0.00015 -0.00034 -0.00000 0.00052 -0.00021 0.00033 -0.00019 0.00050 0.00036 -0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.01754 -0.01315 -0.01318 -0.00035 -0.03125 0.02029 -0.00201 0.02046 -0.00203 0.09621 -0.06140 -0.06144 0.04928 0.04923 5.05515 -3.70279 4.71252 -3.68953 4.97044 -4.49644 -1.47942 0.69338 0.68839 -1.53214 -0.00005 0.58106 -0.23827 0.36714 -0.20826 0.56710 0.40736 -0.06229 -0.10857 0.05030 -0.06052 -0.01324 25.15495 -4.24880 -4.25875 -1.55445 -35.13429 22.80646 -8.99936 23.00357 -9.06832 108.16382 -69.02868 -69.06985 15.92322 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0.47575 0.48324 0.49276 0.49518 0.50493 0.50927 0.52197 0.52591 0.53436 0.53918 0.54286 0.54887 0.55643 0.55774 0.56385 0.57772 0.58934 0.59405 0.59970 0.60612 0.60972 0.62512 0.63086 0.63994 0.64611 0.65678 0.67120 0.68255 0.68627 0.69193 0.69424 0.69824 0.70617 0.71152 0.72007 0.72299 0.72565 0.73187 0.73309 0.74560 0.74885 0.75284 0.75473 0.75952 0.76304 0.76485 0.76612 0.77426 0.77945 0.78609 0.78919 0.79509 0.80134 0.80193 0.80616 0.81189 0.81709 0.82036 0.83470 0.84865 0.85018 0.85518 0.88267 0.88762 0.90638 0.92147 0.94104 0.94955 0.95915 0.96796 0.97198 0.97438 0.99115 0.99883 0.99961 1.00281 1.02775 1.03494 1.04222 1.04734 1.06191 1.07806 1.09747 1.10221 1.11754 1.12845 1.13746 1.14015 1.14849 1.16735 1.16900 1.19274 1.19987 1.22284 1.22948 1.23680 1.26923 1.27275 1.28009 1.28855 1.29808 1.31951 1.32264 1.32555 1.33315 1.33690 1.34682 1.35060 1.36620 1.38200 1.39110 1.40065 1.40222 1.40773 1.43030 1.44926 1.45704 1.45853 1.49301 1.50214 1.52671 1.54498 1.56197 1.58301 1.64276 1.68582 1.69303 1.69844 1.69964 1.70041 1.72865 1.73968 1.74431 1.74691 1.76288 1.77224 1.78059 1.78856 1.79131 1.79513 1.80765 1.81137 1.81663 1.82222 1.82707 1.82769 1.83591 1.83771 1.84426 1.85693 1.86608 1.87260 1.88376 1.91476 1.91874 1.94236 1.94547 1.96221 1.97417 1.98147 1.99282 2.00159 2.00573 2.00972 2.01412 2.02243 2.03966 2.04590 2.04941 2.05291 2.06571 2.08360 2.09917 2.11902 2.12455 2.15206 2.16099 2.17047 2.17987 2.18240 2.20020 2.23402 2.25196 2.26495 2.26889 2.28080 2.30547 2.33441 2.34765 2.34928 2.35134 2.35210 2.36568 2.37055 2.37551 2.37639 2.37765 2.38373 2.39507 2.39677 2.40930 2.41036 2.43844 2.44359 2.47456 2.47982 2.48030 2.58859 2.59426 2.60385 2.61030 2.62314 2.64096 2.65723 2.67374 2.67857 2.70420 2.70935 2.72963 2.74514 2.74765 2.75906 2.78114 2.79207 2.81017 2.81100 2.85374 2.85513 2.87995 2.92760 2.92855 2.93312 2.95388 2.95749 2.97503 3.00770 3.01915 3.03800 3.06046 3.07211 3.08593 3.13361 3.14783 3.16048 3.17331 3.20281 3.25368 3.26346 3.26436 3.33530 3.34326 3.47853 3.54836 3.62824 3.66165 3.66832 3.73388 18.83525 18.96555 19.37212 56.56224 2-A. -4.69890021e+00 -2.66187847e+00 -2.29046281e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -11.9434 -6.7658 -0.5822 13.7390 -205.3144 -151.7637 -158.3333 2.7713 4.2585 3.8836 -33.5106 20.0401 13.4705 2.7713 4.2585 3.8836 -630.6038 -17.8488 -10.4645 -168.8283 -61.5080 -61.8883 -104.0464 7.4650 15.9857 33.2555 -12148.7840 -2723.2826 -1539.7520 -506.7270 -215.7116 -366.5221 11.3782 62.0289 -42.5531 -2302.1108 -2007.7558 -740.1193 181.6476 134.3486 -111.2966 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -1250.4056308 0.774687 0. 0.750514 7.212E-9 4.563E-6 -11.9833838,12.5706775,-0.5872937,10.512227,14.0971643,-5.8216076 C01 [X(C17H12B1I1N5)] 4.8860351 1.2404042 -1.950841 -0.000002340 -0.000000883 -0.000007339 0.000005677 -0.000005248 0.000002600 -0.000004630 0.000002291 0.000000036 0.000002058 0.000000689 -0.000005908 -0.000000419 0.000000272 0.000002020 -0.000004948 -0.000013400 -0.000004598 -0.000001642 0.000000798 -0.000002411 -0.000004087 0.000001736 -0.000002416 -0.000000237 0.000000714 -0.000002161 -0.000001296 0.000001307 -0.000001096 -0.000001201 -0.000000081 0.000001700 -0.000011164 0.000007620 -0.000004447 0.000015138 0.000007895 0.000005982 -0.000000523 -0.000010720 -0.000004477 -0.000006901 0.000002032 0.000006814 0.000011708 0.000000786 0.000002377 -0.000002914 -0.000001848 -0.000004551 0.000003574 -0.000004006 0.000004475 -0.000005502 0.000006738 -0.000006673 0.000001944 0.000000585 -0.000001654 0.000000390 0.000000891 -0.000000819 0.000003439 -0.000002701 0.000001961 0.000010083 0.000009826 0.000007298 0.000001108 0.000004023 -0.000002900 -0.000003869 -0.000000024 -0.000000474 -0.000000955 0.000001081 0.000000247 0.000004404 0.000001745 -0.000004563 -0.000001077 -0.000003005 0.000005715 -0.000001868 -0.000001039 0.000001681 -0.000005916 -0.000002972 0.000000414 0.000000462 -0.000000103 0.000001629 -0.000007543 -0.000001400 0.000004759 0.000007698 -0.000003721 0.000000127 0.000003777 0.000001677 0.000001158 -0.000002351 -0.000002305 0.000001571 -0.000000076 0.000000749 0.000003924 411.9308699999999 AuxInfo=1/0/N:3,2,4,1,5,33,34,28,30,32,27,23,36,35,25,24,6;16,15,17,14,12,13,11/E:(2,3)(4,5)(6,7)(8,9)(13,14)(15,16);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.3,11.3,13.1,14.1,15.2,16.2;1.3,2.3,3.3,4.3,5.3,6.3/rA:36nC3C3C3C3C3NHHHHIC3C3C3C3C3C3HHHHHBN2N2HC3C3HC3HC3C2C2N1N1/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;s11s12;s13;s14;s15;s12s16;s12;s14;s15;s16;s17;s6;s23;s23;s1;;s25s27;s28;s24s27;s30;s27;s32;s32;s34;s33;/rC:.8059,1.5828,-1.4789;2.0191,1.8243,-2.1012;3.0636,2.3651,-1.3545;2.8635,2.6503,-.0042;1.628,2.3868,.5604;.6287,1.8689,-.177;4.0304,2.5617,-1.8222;2.1385,1.5769,-3.1557;3.6573,3.0718,.6125;1.3701,2.5679,1.6062;1.834,-2.0518,-2.6863;.2802,-1.7324,-.0834;1.5445,-1.579,-.6525;2.6197,-1.1131,.1061;2.4188,-.7972,1.4501;1.1597,-.9457,2.03;.096,-1.4146,1.2619;-.5632,-2.0791,-.6817;3.608,-.9995,-.3431;3.2585,-.4334,2.0466;1.0012,-.6828,3.077;-.8973,-1.5167,1.7043;-.739,1.5677,.4948;-.8326,1.8622,1.8677;-1.7325,1.0199,-.3375;-.0683,1.1533,-1.9735;-3.0417,.9077,1.6865;-2.8422,.7085,.2834;-3.6689,.2694,-.2966;-1.9731,1.5215,2.4136;-2.1253,1.7132,3.4872;-4.2593,.5221,2.3309;-4.4557,.7201,3.7242;-5.3207,-.0868,1.6087;-6.1749,-.5868,1.0001;-4.5931,.888,4.8657; Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 102 C1[X(C17H12BIN5)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP 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 0 411.9308699999999 AuxInfo=1/0/N:3,2,4,1,5,33,34,28,30,32,27,23,36,35,25,24,6;16,15,17,14,12,13,11/E:(2,3)(4,5)(6,7)(8,9)(13,14)(15,16);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.3,11.3,13.1,14.1,15.2,16.2;1.3,2.3,3.3,4.3,5.3,6.3/rA:36nC3C3C3C3C3NHHHHIC3C3C3C3C3C3HHHHHBN2N2HC3C3HC3HC3C2C2N1N1/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;s11s12;s13;s14;s15;s12s16;s12;s14;s15;s16;s17;s6;s23;s23;s1;;s25s27;s28;s24s27;s30;s27;s32;s32;s34;s33;/rC:.8059,1.5828,-1.4789;2.0191,1.8243,-2.1012;3.0636,2.3651,-1.3545;2.8635,2.6503,-.0042;1.628,2.3868,.5604;.6287,1.8689,-.177;4.0304,2.5617,-1.8222;2.1385,1.5769,-3.1557;3.6573,3.0718,.6125;1.3701,2.5679,1.6062;1.834,-2.0518,-2.6863;.2802,-1.7324,-.0834;1.5445,-1.579,-.6525;2.6197,-1.1131,.1061;2.4188,-.7972,1.4501;1.1597,-.9457,2.03;.096,-1.4146,1.2619;-.5632,-2.0791,-.6817;3.608,-.9995,-.3431;3.2585,-.4334,2.0466;1.0012,-.6828,3.077;-.8973,-1.5167,1.7043;-.739,1.5677,.4948;-.8326,1.8622,1.8677;-1.7325,1.0199,-.3375;-.0683,1.1533,-1.9735;-3.0417,.9077,1.6865;-2.8422,.7085,.2834;-3.6689,.2694,-.2966;-1.9731,1.5215,2.4136;-2.1253,1.7132,3.4872;-4.2593,.5221,2.3309;-4.4557,.7201,3.7242;-5.3207,-.0868,1.6087;-6.1749,-.5868,1.0001;-4.5931,.888,4.8657; coments Redundant internal coordinates found in file. (old form). 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 12 12 12 12 12 14 1 1 1 1 127 12 12 12 12 12 12 1 1 1 1 1 11 14 14 1 12 12 1 12 1 12 12 12 14 14 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 0 0 0 0 0 2 1 1 1 1 5 0 0 0 0 0 0 1 1 1 1 1 3 2 2 1 0 0 1 0 1 0 0 0 2 2 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 5830.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 4.5500000 4.5500000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 4.5500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "8_adduct_PhI.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 2 2 3 3 4 4 5 5 6 6 11 12 12 12 13 14 14 15 15 16 16 17 18 23 23 24 25 27 27 27 28 30 32 32 33 34 2 6 26 3 8 19 4 7 5 9 6 10 13 23 13 13 17 18 14 15 19 16 20 17 21 22 24 24 25 30 28 28 30 32 29 31 33 34 36 35 1.3847 1.3447 1.0924 1.3932 1.0896 3.6864 1.3945 1.0919 1.3837 1.09 1.3456 1.0923 3.5991 1.5533 2.108 1.3949 1.3945 1.0907 1.3959 1.3952 1.0915 1.3941 1.0924 1.3933 1.0911 1.0921 4.7017 1.4073 1.407 1.3095 1.3092 1.4311 1.4308 1.4305 1.1012 1.1012 1.421 1.421 1.1619 1.1618 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 1 3 3 8 2 2 4 3 3 5 4 4 6 1 1 1 5 5 13 13 13 17 6 6 6 11 11 12 13 13 15 14 14 16 15 15 17 12 12 16 12 2 6 6 24 18 18 23 23 28 28 30 25 25 27 24 24 27 27 27 33 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 19 23 23 23 24 24 24 25 27 27 27 28 28 28 30 30 30 32 32 32 6 26 26 3 8 19 8 19 19 4 7 7 5 9 9 6 10 10 5 13 23 13 23 23 17 18 18 11 12 14 12 14 14 15 19 19 16 20 20 17 21 21 16 22 22 24 14 24 25 25 23 30 30 28 30 32 32 27 29 29 27 31 31 33 34 34 120.8956 124.491 114.6128 118.9257 119.4255 91.7045 121.6445 73.6556 103.9113 119.3894 120.2771 120.3334 118.968 121.4908 119.541 120.8505 124.7437 114.4058 120.9684 68.5754 119.5729 104.6034 119.4439 95.4738 119.2282 120.7985 119.9644 112.1655 79.6741 78.7208 119.5662 119.5672 120.8663 119.2199 120.5617 120.218 120.4414 119.3852 120.1732 119.7379 120.3097 119.9464 120.506 119.3146 120.1668 58.692 83.4355 116.0982 116.1916 127.7065 44.9074 93.3144 114.2132 114.2395 116.9873 121.5168 121.4933 123.3677 118.7743 117.8579 123.3846 118.7837 117.8316 121.4516 121.4907 117.0552 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A67 A68 A69 A70 32 32 32 32 33 34 33 34 36 35 36 35 17 8 17 8 -1 -1 -2 -2 179.0465 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.8831 179.1323 179.867 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 6 6 6 26 26 26 2 2 2 26 26 26 1 1 8 8 19 19 1 3 8 2 2 7 7 3 3 9 9 4 4 4 10 10 10 1 1 1 5 5 5 23 23 23 1 1 5 5 13 13 17 17 17 18 18 18 13 13 18 18 13 17 6 6 11 11 12 12 13 13 19 19 13 15 14 14 20 20 15 15 21 21 12 12 6 6 25 25 6 24 18 18 23 23 23 23 30 30 32 32 28 28 32 32 28 28 30 30 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 23 23 23 23 23 23 24 24 24 24 25 25 27 27 27 27 27 27 27 27 27 27 27 27 2 2 2 2 2 2 6 6 6 6 6 6 3 3 3 3 3 3 19 19 19 4 4 4 4 5 5 5 5 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 23 23 23 23 23 23 13 13 13 13 13 13 17 17 17 17 18 18 14 14 14 14 14 14 15 15 15 15 19 19 16 16 16 16 17 17 17 17 24 24 24 24 24 24 25 25 30 30 30 30 28 28 28 28 28 28 30 30 30 30 32 32 32 32 3 8 19 3 8 19 5 13 23 5 13 23 4 7 4 7 4 7 14 14 14 5 9 5 9 6 10 6 10 1 13 23 1 13 23 11 12 14 11 12 14 11 12 14 24 25 24 25 24 25 6 11 14 6 11 14 16 22 16 22 24 24 15 19 15 19 15 19 16 20 16 20 2 2 17 21 17 21 12 22 12 22 23 30 18 30 18 30 28 28 27 31 27 31 27 29 25 29 25 29 24 31 24 31 33 34 33 34 0.3193 179.5819 72.548 -179.3685 -0.1059 -107.1397 -0.5807 -95.1917 -179.1736 179.1362 84.5252 0.5433 -0.0489 179.8272 -179.2944 0.5817 -82.7731 97.1029 -0.4102 119.2953 -121.3229 0.0328 179.8695 -179.8432 -0.0064 -0.2859 179.6716 179.8741 -0.1684 0.5636 74.0723 179.1582 -179.398 -105.8893 -0.8034 0.1693 -117.6931 117.6897 -117.7988 124.3387 -0.2785 119.8386 1.9761 -122.6411 178.3412 -1.0159 -0.2733 -179.6303 109.9048 -69.4522 -70.1296 -179.857 -0.0376 108.7788 -0.9486 178.8708 0.1806 178.8894 -178.7371 -0.0283 -127.5324 51.368 70.527 -109.6936 179.7451 -0.4755 -0.0743 179.7051 0.0451 179.9337 -179.7351 0.1535 71.0818 -109.1411 0.0959 -179.0106 -179.7919 1.1016 -0.2101 -178.9078 178.8997 0.2019 107.5862 -130.8243 -107.362 -176.1784 71.9088 3.0923 176.2037 -3.0664 -41.5188 138.4383 -0.2675 179.6896 0.2151 -179.7204 2.1492 -177.9147 -178.4258 1.5103 -2.1196 177.9229 178.4553 -1.5022 179.9807 0.5694 -0.6203 179.9684 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00035 0.00073 0.00270 0.00526 0.00740 0.00788 0.00875 0.00892 0.01089 0.01410 0.01432 0.01516 0.01587 0.01619 0.01733 0.01776 0.01837 0.01998 0.02053 0.02078 0.02222 0.02265 0.02349 0.02371 0.02429 0.02599 0.02610 0.02721 0.02776 0.02864 0.03227 0.03308 0.03965 0.04221 0.04321 0.05702 0.05880 0.07923 0.08115 0.08298 0.08587 0.09132 0.09866 0.10613 0.10780 0.11156 0.11594 0.12020 0.12242 0.12380 0.12415 0.12943 0.14020 0.14250 0.14567 0.15023 0.16500 0.16659 0.17007 0.18407 0.18680 0.18975 0.19317 0.19935 0.21460 0.24326 0.24843 0.28127 0.29268 0.29555 0.32982 0.34128 0.34510 0.34721 0.35045 0.36388 0.36439 0.36688 0.36787 0.36875 0.36915 0.37123 0.37224 0.38377 0.39229 0.40161 0.41897 0.42335 0.43005 0.43384 0.43625 0.47165 0.47951 0.48434 0.50462 0.51265 0.51499 0.52399 0.55524 0.66145 1.23309 1.24518 Angle between quadratic step and forces= 69.91 degrees. 1 2 0.00053121 0.00000011 0.00000006 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.61661 2.54117 2.06441 2.63286 2.05912 6.96631 2.63518 2.06335 2.61473 2.05978 2.54275 2.06414 6.80128 2.93529 3.98347 2.63603 2.63530 2.06114 2.63794 2.63650 2.06266 2.63445 2.06428 2.63295 2.06185 2.06384 8.88491 2.65937 2.65888 2.47458 2.47408 2.70447 2.70389 2.70327 2.08091 2.08092 2.68529 2.68523 2.19560 2.19558 2.11003 2.17278 2.00037 2.07565 2.08437 1.60055 2.12310 1.28553 1.81359 2.08374 2.09923 2.10021 2.07638 2.12041 2.08638 2.10924 2.17719 1.99676 2.11130 1.19687 2.08694 1.82567 2.08469 1.66633 2.08092 2.10833 2.09377 1.95766 1.39058 1.37394 2.08682 2.08684 2.10952 2.08078 2.10420 2.09820 2.10210 2.08367 2.09742 2.08982 2.09980 2.09346 2.10323 2.08243 2.09731 1.02437 1.45622 2.02630 2.02793 2.22890 0.78378 1.62864 1.99340 1.99385 2.04181 2.12087 2.12046 2.15317 2.07300 2.05701 2.15347 2.07317 2.05655 2.11973 2.12041 2.04300 3.12495 3.12210 3.12645 3.13927 0.00557 3.13429 1.26620 -3.13057 -0.00185 -1.86994 -0.01014 -1.66141 -3.12717 3.12652 1.47524 0.00948 -0.00085 3.13858 -3.12928 0.01015 -1.44466 1.69477 -0.00716 2.08210 -2.11748 0.00057 3.13932 -3.13886 -0.00011 -0.00499 3.13586 3.13940 -0.00294 0.00984 1.29281 3.12690 -3.13109 -1.84812 -0.01402 0.00296 -2.05413 2.05407 -2.05598 2.17012 -0.00486 2.09158 0.03449 -2.14049 3.11264 -0.01773 -0.00477 -3.13514 1.91820 -1.21217 -1.22399 -3.13910 -0.00066 1.89855 -0.01656 3.12188 0.00315 3.12221 -3.11955 -0.00049 -2.22586 0.89654 1.23093 -1.91451 3.13714 -0.00830 -0.00130 3.13644 0.00079 3.14044 -3.13697 0.00268 1.24061 -1.90487 0.00167 -3.12432 -3.13796 0.01923 -0.00367 -3.12253 3.12239 0.00352 1.87773 -2.28331 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-0.00040 -0.00038 -0.00019 -0.00005 -0.00022 -0.00003 0.00012 0.00001 0.00009 -0.00016 -0.00007 0.00019 0.00036 0.00035 0.00050 0.00019 0.00034 0.00005 0.00020 -0.00001 -0.00001 -0.00015 -0.00015 -0.00051 -0.00036 -0.00003 -0.00003 -0.00003 -0.00003 0.00003 -0.00005 0.00003 -0.00006 0.00016 -0.00003 0.00029 0.00001 0.00032 0.00003 0.00003 0.00001 -0.00030 -0.00027 -0.00006 -0.00002 -0.00002 -0.00002 0.00000 -0.00000 0.00001 0.00001 0.00004 0.00001 0.00004 0.00000 -0.00038 -0.00038 -0.00038 -0.00037 2.61661 2.54118 2.06441 2.63286 2.05912 6.96661 2.63517 2.06335 2.61474 2.05978 2.54276 2.06414 6.79994 2.93528 3.98347 2.63606 2.63528 2.06113 2.63790 2.63652 2.06266 2.63442 2.06429 2.63297 2.06185 2.06384 8.88377 2.65937 2.65890 2.47459 2.47408 2.70445 2.70388 2.70328 2.08091 2.08092 2.68528 2.68523 2.19561 2.19558 2.11002 2.17279 2.00036 2.07565 2.08436 1.60050 2.12310 1.28500 1.81429 2.08374 2.09923 2.10022 2.07638 2.12042 2.08639 2.10924 2.17720 1.99675 2.11130 1.19739 2.08698 1.82518 2.08466 1.66647 2.08091 2.10834 2.09378 1.95743 1.39071 1.37414 2.08680 2.08685 2.10953 2.08078 2.10416 2.09824 2.10210 2.08366 2.09743 2.08982 2.09981 2.09345 2.10323 2.08244 2.09730 1.02435 1.45653 2.02634 2.02790 2.22888 0.78394 1.62873 1.99339 1.99387 2.04181 2.12087 2.12046 2.15317 2.07301 2.05701 2.15348 2.07316 2.05655 2.11972 2.12041 2.04302 3.12498 3.12212 3.12646 3.13930 0.00552 3.13437 1.26551 -3.13064 -0.00179 -1.87066 -0.01010 -1.66107 -3.12731 3.12657 1.47560 0.00936 -0.00081 3.13863 -3.12936 0.01007 -1.44424 1.69520 -0.00704 2.08231 -2.11747 0.00055 3.13930 -3.13889 -0.00013 -0.00498 3.13593 3.13939 -0.00289 0.00982 1.29314 3.12706 -3.13115 -1.84784 -0.01391 0.00308 -2.05403 2.05428 -2.05606 2.17002 -0.00485 2.09162 0.03452 -2.14036 3.11294 -0.01745 -0.00464 -3.13503 1.91782 -1.21257 -1.22438 -3.13929 -0.00071 1.89833 -0.01658 3.12200 0.00316 3.12230 -3.11971 -0.00057 -2.22567 0.89690 1.23128 -1.91402 3.13734 -0.00796 -0.00124 3.13664 0.00078 3.14042 -3.13712 0.00253 1.24011 -1.90523 0.00164 -3.12435 -3.13799 0.01920 -0.00363 -3.12258 3.12242 0.00347 1.87790 -2.28334 -1.87352 -3.07488 1.25536 0.05400 3.07537 -0.05351 -0.72494 2.41594 -0.00473 3.13615 0.00373 -3.13673 0.03751 -3.10520 -3.11411 0.02637 -0.03695 3.10535 3.11467 -0.02621 3.14087 0.00956 -0.01120 3.14067 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.002569 0.000531 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.709315e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 433 A 408 A 408 726 433 90 89 2083.4477042648 36 36 36 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0341030259 0.000000 1.384652 0.000000 2.392609 1.393249 0.000000 2.747302 2.406781 1.394478 0.000000 2.341152 2.748339 2.393332 1.383654 0.000000 1.344731 2.374389 2.749806 2.373712 1.345567 0.000000 3.387276 2.160398 1.091877 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0.000000 4.123237 5.049679 5.471598 5.077908 4.158121 3.624364 6.387716 5.712790 5.764728 4.195550 4.360590 1.394539 2.406300 2.792097 2.410753 1.393295 0.000000 3.989979 4.890769 5.775588 5.879456 5.127227 4.154796 6.628723 5.175528 6.783720 5.528772 3.124982 1.090707 2.166449 3.418309 3.883307 3.406811 2.157261 0.000000 3.976248 3.686411 3.555289 3.740364 4.025408 4.139091 3.879302 4.087592 4.182243 4.640545 3.121739 3.417376 2.165533 1.091514 2.161203 3.410056 3.883601 4.321949 0.000000 4.744441 4.882359 4.408716 3.724371 3.580630 4.142591 4.953197 5.688522 3.808169 3.573215 5.200833 3.885099 3.396366 2.153005 1.092372 2.160463 3.402901 4.975672 2.480547 0.000000 5.091969 5.842563 5.760322 4.906263 4.018577 4.151983 6.611013 6.726517 5.217825 3.587026 5.981903 3.407260 3.873985 3.410400 2.160844 1.091085 2.156265 4.304062 4.311912 2.493844 0.000000 4.758280 5.843742 6.333503 5.867366 4.787812 4.163003 7.304278 6.511959 6.556704 4.672815 5.198380 2.151482 3.394244 3.884110 3.402708 2.159486 1.092139 2.474033 4.975624 4.308273 2.486776 0.000000 2.506538 3.796341 4.302982 3.794578 2.505609 1.553288 5.394845 4.648205 4.647949 2.585405 5.462620 3.501894 4.053718 4.314911 4.059183 3.504156 3.190580 3.835875 5.117536 4.732066 3.842006 3.316835 0.000000 3.736712 4.887327 5.080936 4.217348 2.835309 2.513237 6.144426 5.843202 4.816392 2.327767 6.570318 4.238626 4.883073 4.886092 4.221169 3.446736 3.459311 4.701690 5.726789 4.694553 3.361906 3.383481 1.407280 0.000000 2.839582 4.222774 5.083910 4.887908 3.737293 2.514292 6.147581 4.820415 5.844805 3.974996 5.260422 3.419179 4.194371 4.867046 4.871411 4.223004 3.439294 3.330128 5.709572 5.718919 4.693783 3.361734 1.407020 2.526308 0.000000 1.092440 2.196325 3.414786 3.835938 3.289324 2.055575 4.336667 2.539073 4.924208 4.109120 3.794658 3.467107 3.436830 4.084928 4.659541 4.684213 4.133891 3.515950 4.561615 5.454026 5.479317 4.619768 2.591149 3.980166 2.337447 0.000000 5.027941 6.387372 6.974701 6.384825 5.026146 4.227113 8.066109 7.122404 7.121303 4.714569 7.186937 4.597566 5.717370 6.215515 5.725317 4.604885 3.926660 4.546665 7.209391 6.451406 4.561629 3.236755 2.675466 2.413305 2.413159 4.721970 0.000000 4.144802 5.528447 6.348693 6.033902 4.782926 3.688611 7.423053 6.114626 6.923631 4.790753 6.189142 3.980249 5.035146 5.760432 5.595246 4.669351 3.754824 3.727775 6.701920 6.452276 4.951002 3.279271 2.281741 2.807071 1.309227 3.603611 1.431142 0.000000 4.811115 6.166608 7.130030 6.958827 5.768423 4.587137 8.176904 6.603704 7.896322 5.856245 6.432740 4.432648 5.542863 6.451360 6.422501 5.495934 4.409053 3.912700 7.386866 7.346656 5.839374 3.856937 3.300888 3.907142 2.077158 4.069044 2.175671 1.101170 0.000000 4.783142 6.034272 6.346514 5.523770 4.141384 3.687972 7.420663 6.922744 6.111327 3.595004 7.298673 4.679706 5.602472 5.775721 5.058947 4.006068 3.772020 4.953035 6.715893 5.596935 3.761063 3.300157 2.281841 1.309489 2.806764 4.796894 1.430835 2.440071 3.433438 0.000000 5.768163 6.958346 7.126820 6.160826 4.807017 4.586412 8.173296 7.894674 6.599087 4.060389 8.243964 5.514292 6.437673 6.475692 5.576771 4.470406 4.435009 5.848182 7.409500 5.972313 3.960342 3.888326 3.301128 2.077494 3.906828 5.862076 2.175106 3.433313 4.334092 1.101174 0.000000 6.426212 7.794670 8.402563 7.791979 6.424314 5.656469 9.493551 8.493873 8.492658 6.033300 8.302102 5.614162 6.855650 7.412428 6.863880 5.622346 4.884923 5.431675 8.447479 7.583599 5.448090 3.981546 4.105679 3.708420 3.708485 6.040711 1.430509 2.496985 2.704852 2.496430 2.703609 0.000000 7.449964 8.779387 9.221660 8.437806 7.056851 6.510788 10.303821 9.568174 9.001849 6.468425 9.398849 6.553009 7.774636 8.155542 7.398124 6.097414 5.598073 6.511491 9.193676 7.978346 5.671445 4.663275 4.996123 4.228200 4.899343 7.204223 2.487339 3.800357 4.121836 2.919460 2.544210 1.420992 0.000000 7.060950 8.443244 9.224386 8.779177 7.450015 6.512238 10.306804 9.005911 9.569407 7.198296 8.573072 6.077991 7.380494 8.146268 7.773667 6.550705 5.587911 5.643501 9.185044 8.597405 6.517571 4.649831 4.997015 4.899909 4.229429 6.477462 2.487790 2.920929 2.546688 3.800163 4.120647 1.420964 2.423881 0.000000 7.719105 9.086937 9.980350 9.652911 8.361859 7.328352 11.046597 9.542728 10.497924 8.200425 8.937399 6.644914 7.956441 8.855559 8.607995 7.415248 6.330725 6.045344 9.883289 9.492487 7.471236 5.404975 5.869042 5.940563 4.909758 7.011428 3.538569 3.646646 2.948666 4.908951 5.279650 2.582690 3.476307 1.161849 0.000000 8.359838 9.650676 9.974860 9.078667 7.712634 7.325189 11.040608 10.494326 9.535612 7.000491 10.343212 7.423556 8.614382 8.870331 7.979516 6.670748 6.346435 7.471089 9.897100 8.446392 6.079778 5.425521 5.866923 4.906976 5.939183 8.204793 3.537568 4.908670 5.280731 3.643998 2.944717 2.582719 1.161864 3.476749 4.429400 0.000000 C17H12BIN5(2) C1 1 C1 1 C1 1 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 0 411.9308699999999 AuxInfo=1/0/N:3,2,4,1,5,33,34,28,30,32,27,23,36,35,25,24,6;16,15,17,14,12,13,11/E:(2,3)(4,5)(6,7)(8,9)(13,14)(15,16);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.3,11.3,13.1,14.1,15.2,16.2;1.3,2.3,3.3,4.3,5.3,6.3/rA:36nC3C3C3C3C3NHHHHIC3C3C3C3C3C3HHHHHBN2N2HC3C3HC3HC3C2C2N1N1/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;s11s12;s13;s14;s15;s12s16;s12;s14;s15;s16;s17;s6;s23;s23;s1;;s25s27;s28;s24s27;s30;s27;s32;s32;s34;s33;/rC:-1.1,-1.2336,-1.6271;-2.3607,-1.7929,-1.7495;-2.6346,-2.9884,-1.0884;-1.6368,-3.5915,-.3233;-.3966,-2.9836,-.2402;-.1479,-1.8316,-.8893;-3.6221,-3.4475,-1.1674;-3.1162,-1.2845,-2.3477;-1.8143,-4.5256,.2096;.4485,-3.3694,.3344;-3.4029,1.6244,-.1257;-.6104,1.2066,1.0225;-1.9001,.6754,1.0077;-2.2077,-.4786,1.7305;-1.2062,-1.1038,2.4738;.0867,-.5827,2.496;.3791,.5714,1.7722;-.3668,2.0978,.4428;-3.2197,-.8873,1.7192;-1.4441,-2.0063,3.0413;.8721,-1.0824,3.065;1.3937,.9757,1.7703;1.2499,-1.1671,-.7574;2.1788,-1.8366,.0607;1.4327,.0392,-1.4582;-.7906,-.2969,-2.0965;3.6046,.0536,-.4065;2.5959,.6059,-1.2582;2.8165,1.5572,-1.7672;3.3165,-1.2055,.2093;4.0967,-1.66,.8395;4.8499,.7236,-.1903;5.8504,.174,.656;5.1362,1.9736,-.8024;5.3487,2.997,-1.3097;6.6527,-.2919,1.3553; 0.3013364 0.1036925 0.0912192 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 429 429 429 429 429 MxSgAt= 36 MxSgA2= 36. 1 open 1 1 1 -1250.40563082883 -1250.40563083 1 0.7747 1.056261761247e+03 -7.004997146494e+03 2.614916153179e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572478526 LenY= 1572290596 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7747 Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 53. 10827 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 5.70D-14 1.00D-09 XBig12= 3.85D+02 7.04D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 5.70D-14 1.00D-09 XBig12= 4.82D+01 1.51D+00. 108 vectors produced by pass 2 Test12= 5.70D-14 1.00D-09 XBig12= 4.89D+00 5.50D-01. 108 vectors produced by pass 3 Test12= 5.70D-14 1.00D-09 XBig12= 1.99D-01 6.16D-02. 108 vectors produced by pass 4 Test12= 5.70D-14 1.00D-09 XBig12= 3.75D-03 1.42D-02. 108 vectors produced by pass 5 Test12= 5.70D-14 1.00D-09 XBig12= 4.95D-05 1.72D-03. 108 vectors produced by pass 6 Test12= 5.70D-14 1.00D-09 XBig12= 4.58D-07 9.51D-05. 87 vectors produced by pass 7 Test12= 5.70D-14 1.00D-09 XBig12= 3.69D-09 7.34D-06. 35 vectors produced by pass 8 Test12= 5.70D-14 1.00D-09 XBig12= 3.30D-11 4.63D-07. 3 vectors produced by pass 9 Test12= 5.70D-14 1.00D-09 XBig12= 2.95D-13 5.22D-08. 3 vectors produced by pass 10 Test12= 5.70D-14 1.00D-09 XBig12= 3.18D-15 4.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.20D-14 Solved reduced A of dimension 884 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 361.215 56.105 235.159 48.500 -43.296 168.743 347.987 35.422 287.635 57.485 -71.611 218.943 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 C C C C C N H H H H I C C C C C C H H H H H B N N H C C H C H C C C N N 13 13 13 13 13 14 1 1 1 1 127 13 13 13 13 13 13 1 1 1 1 1 11 14 14 1 13 13 1 13 1 13 13 13 14 14 0.00450 -0.00329 0.00419 -0.00328 0.00442 -0.01392 -0.00033 0.00016 0.00015 -0.00034 -0.00000 0.00052 -0.00021 0.00033 -0.00019 0.00050 0.00036 -0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.01754 -0.01315 -0.01318 -0.00035 -0.03125 0.02029 -0.00201 0.02046 -0.00203 0.09621 -0.06140 -0.06144 0.04928 0.04923 5.05516 -3.70280 4.71254 -3.68955 4.97046 -4.49645 -1.47943 0.69338 0.68839 -1.53214 -0.00005 0.58109 -0.23830 0.36717 -0.20828 0.56712 0.40733 -0.06230 -0.10858 0.05031 -0.06052 -0.01323 25.15495 -4.24877 -4.25874 -1.55445 -35.13424 22.80650 -8.99939 23.00339 -9.06826 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -1250.4056308 0.774687 0. 0.750514 3.252E-9 4.57E-6 0.2633741 0.2848771 -1250.1207537 -1250.1198095 -1250.1989075 -11.9833692,12.5707034,-0.5873342,10.5122278,14.0971931,-5.8216184 C01 [X(C17H12B1I1N5)] 4.886036 1.2404038 -1.9508431 0.1470883 0.067971 0.1423823 -0.0468545 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0.000002374 -0.000002884 -0.000001857 -0.000004594 0.000003601 -0.000003999 0.000004501 -0.000005531 0.000006740 -0.000006659 0.000001940 0.000000588 -0.000001654 0.000000387 0.000000891 -0.000000818 0.000003432 -0.000002705 0.000001970 0.000010152 0.000009871 0.000007361 0.000001001 0.000003979 -0.000002904 -0.000003790 -0.000000014 -0.000000567 -0.000000920 0.000001092 0.000000258 0.000004353 0.000001737 -0.000004477 -0.000001180 -0.000003031 0.000005831 -0.000001876 -0.000001041 0.000001664 -0.000005859 -0.000002945 0.000000400 0.000000473 -0.000000122 0.000001568 -0.000007549 -0.000001388 0.000004857 0.000007749 -0.000003771 -0.000000272 0.000003760 0.000001676 0.000001159 -0.000002258 -0.000002256 0.000001621 -0.000000112 0.000000769 0.000004104 411.9308699999999 AuxInfo=1/0/N:3,2,4,1,5,33,34,28,30,32,27,23,36,35,25,24,6;16,15,17,14,12,13,11/E:(2,3)(4,5)(6,7)(8,9)(13,14)(15,16);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.3,11.3,13.1,14.1,15.2,16.2;1.3,2.3,3.3,4.3,5.3,6.3/rA:36nC3C3C3C3C3NHHHHIC3C3C3C3C3C3HHHHHBN2N2HC3C3HC3HC3C2C2N1N1/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;s11s12;s13;s14;s15;s12s16;s12;s14;s15;s16;s17;s6;s23;s23;s1;;s25s27;s28;s24s27;s30;s27;s32;s32;s34;s33;/rC:.8059,1.5828,-1.4789;2.0191,1.8243,-2.1012;3.0636,2.3651,-1.3545;2.8635,2.6503,-.0042;1.628,2.3868,.5604;.6287,1.8689,-.177;4.0304,2.5617,-1.8222;2.1385,1.5769,-3.1557;3.6573,3.0718,.6125;1.3701,2.5679,1.6062;1.834,-2.0518,-2.6863;.2802,-1.7324,-.0834;1.5445,-1.579,-.6525;2.6197,-1.1131,.1061;2.4188,-.7972,1.4501;1.1597,-.9457,2.03;.096,-1.4146,1.2619;-.5632,-2.0791,-.6817;3.608,-.9995,-.3431;3.2585,-.4334,2.0466;1.0012,-.6828,3.077;-.8973,-1.5167,1.7043;-.739,1.5677,.4948;-.8326,1.8622,1.8677;-1.7325,1.0199,-.3375;-.0683,1.1533,-1.9735;-3.0417,.9077,1.6865;-2.8422,.7085,.2834;-3.6689,.2694,-.2966;-1.9731,1.5215,2.4136;-2.1253,1.7132,3.4872;-4.2593,.5221,2.3309;-4.4557,.7201,3.7242;-5.3207,-.0868,1.6087;-6.1749,-.5868,1.0001;-4.5931,.888,4.8657; Gaussian 16 12-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 102 C1[X(C17H12BIN5)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 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 0 411.9308699999999 AuxInfo=1/0/N:3,2,4,1,5,33,34,28,30,32,27,23,36,35,25,24,6;16,15,17,14,12,13,11/E:(2,3)(4,5)(6,7)(8,9)(13,14)(15,16);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.3,11.3,13.1,14.1,15.2,16.2;1.3,2.3,3.3,4.3,5.3,6.3/rA:36nC3C3C3C3C3NHHHHIC3C3C3C3C3C3HHHHHBN2N2HC3C3HC3HC3C2C2N1N1/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;s11s12;s13;s14;s15;s12s16;s12;s14;s15;s16;s17;s6;s23;s23;s1;;s25s27;s28;s24s27;s30;s27;s32;s32;s34;s33;/rC:.8059,1.5828,-1.4789;2.0191,1.8243,-2.1012;3.0636,2.3651,-1.3545;2.8635,2.6503,-.0042;1.628,2.3868,.5604;.6287,1.8689,-.177;4.0304,2.5617,-1.8222;2.1385,1.5769,-3.1557;3.6573,3.0718,.6125;1.3701,2.5679,1.6062;1.834,-2.0518,-2.6863;.2802,-1.7324,-.0834;1.5445,-1.579,-.6525;2.6197,-1.1131,.1061;2.4188,-.7972,1.4501;1.1597,-.9457,2.03;.096,-1.4146,1.2619;-.5632,-2.0791,-.6817;3.608,-.9995,-.3431;3.2585,-.4334,2.0466;1.0012,-.6828,3.077;-.8973,-1.5167,1.7043;-.739,1.5677,.4948;-.8326,1.8622,1.8677;-1.7325,1.0199,-.3375;-.0683,1.1533,-1.9735;-3.0417,.9077,1.6865;-2.8422,.7085,.2834;-3.6689,.2694,-.2966;-1.9731,1.5215,2.4136;-2.1253,1.7132,3.4872;-4.2593,.5221,2.3309;-4.4557,.7201,3.7242;-5.3207,-.0868,1.6087;-6.1749,-.5868,1.0001;-4.5931,.888,4.8657; chk=8_adduct_PhI.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 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 12 12 12 12 12 14 1 1 1 1 127 12 12 12 12 12 12 1 1 1 1 1 11 14 14 1 12 12 1 12 1 12 12 12 14 14 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 0 0 0 0 0 2 1 1 1 1 5 0 0 0 0 0 0 1 1 1 1 1 3 2 2 1 0 0 1 0 1 0 0 0 2 2 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 5830.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 4.5500000 4.5500000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 4.5500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "8_adduct_PhI.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1067 A 931 A 931 1486 1067 90 89 2083.4477042648 36 36 36 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0341030259 0.000000 1.384652 0.000000 2.392609 1.393249 0.000000 2.747302 2.406781 1.394478 0.000000 2.341152 2.748339 2.393332 1.383654 0.000000 1.344731 2.374389 2.749806 2.373712 1.345567 0.000000 3.387276 2.160398 1.091877 2.162102 3.388044 3.841682 0.000000 2.141743 1.089638 2.172884 3.407244 3.837364 3.352171 2.515494 0.000000 3.836797 3.406439 2.172692 1.089990 2.142375 3.352957 2.515312 4.328976 0.000000 3.287402 3.836559 3.416824 2.197790 1.092297 2.053841 4.339491 4.924223 2.544085 0.000000 3.965521 3.924390 4.774425 5.510282 5.503152 4.808489 5.182328 3.671644 6.360632 6.323210 0.000000 3.635157 4.443503 5.113887 5.087886 4.381581 3.619311 5.960427 4.882942 5.913383 4.747107 3.048137 0.000000 3.350517 3.729132 4.284456 4.477379 4.148003 3.599081 4.969309 4.071681 5.262504 4.725427 2.107961 1.394928 0.000000 3.615268 3.723040 3.798429 3.772850 3.665919 3.596764 4.383247 4.255218 4.341197 4.166722 3.048958 2.427442 1.395939 0.000000 4.104322 4.432156 4.275736 3.768044 3.399268 3.600056 4.958653 5.189268 4.147876 3.528215 4.361873 2.792735 2.407620 1.395176 0.000000 4.339520 5.047593 5.103029 4.468988 3.672159 3.615956 5.948329 5.849164 4.938366 3.545358 4.890950 2.420467 2.782996 2.420931 1.394091 0.000000 4.123237 5.049679 5.471598 5.077908 4.158121 3.624364 6.387716 5.712790 5.764728 4.195550 4.360590 1.394539 2.406300 2.792097 2.410753 1.393295 0.000000 3.989979 4.890769 5.775588 5.879456 5.127227 4.154796 6.628723 5.175528 6.783720 5.528772 3.124982 1.090707 2.166449 3.418309 3.883307 3.406811 2.157261 0.000000 3.976248 3.686411 3.555289 3.740364 4.025408 4.139091 3.879302 4.087592 4.182243 4.640545 3.121739 3.417376 2.165533 1.091514 2.161203 3.410056 3.883601 4.321949 0.000000 4.744441 4.882359 4.408716 3.724371 3.580630 4.142591 4.953197 5.688522 3.808169 3.573215 5.200833 3.885099 3.396366 2.153005 1.092372 2.160463 3.402901 4.975672 2.480547 0.000000 5.091969 5.842563 5.760322 4.906263 4.018577 4.151983 6.611013 6.726517 5.217825 3.587026 5.981903 3.407260 3.873985 3.410400 2.160844 1.091085 2.156265 4.304062 4.311912 2.493844 0.000000 4.758280 5.843742 6.333503 5.867366 4.787812 4.163003 7.304278 6.511959 6.556704 4.672815 5.198380 2.151482 3.394244 3.884110 3.402708 2.159486 1.092139 2.474033 4.975624 4.308273 2.486776 0.000000 2.506538 3.796341 4.302982 3.794578 2.505609 1.553288 5.394845 4.648205 4.647949 2.585405 5.462620 3.501894 4.053718 4.314911 4.059183 3.504156 3.190580 3.835875 5.117536 4.732066 3.842006 3.316835 0.000000 3.736712 4.887327 5.080936 4.217348 2.835309 2.513237 6.144426 5.843202 4.816392 2.327767 6.570318 4.238626 4.883073 4.886092 4.221169 3.446736 3.459311 4.701690 5.726789 4.694553 3.361906 3.383481 1.407280 0.000000 2.839582 4.222774 5.083910 4.887908 3.737293 2.514292 6.147581 4.820415 5.844805 3.974996 5.260422 3.419179 4.194371 4.867046 4.871411 4.223004 3.439294 3.330128 5.709572 5.718919 4.693783 3.361734 1.407020 2.526308 0.000000 1.092440 2.196325 3.414786 3.835938 3.289324 2.055575 4.336667 2.539073 4.924208 4.109120 3.794658 3.467107 3.436830 4.084928 4.659541 4.684213 4.133891 3.515950 4.561615 5.454026 5.479317 4.619768 2.591149 3.980166 2.337447 0.000000 5.027941 6.387372 6.974701 6.384825 5.026146 4.227113 8.066109 7.122404 7.121303 4.714569 7.186937 4.597566 5.717370 6.215515 5.725317 4.604885 3.926660 4.546665 7.209391 6.451406 4.561629 3.236755 2.675466 2.413305 2.413159 4.721970 0.000000 4.144802 5.528447 6.348693 6.033902 4.782926 3.688611 7.423053 6.114626 6.923631 4.790753 6.189142 3.980249 5.035146 5.760432 5.595246 4.669351 3.754824 3.727775 6.701920 6.452276 4.951002 3.279271 2.281741 2.807071 1.309227 3.603611 1.431142 0.000000 4.811115 6.166608 7.130030 6.958827 5.768423 4.587137 8.176904 6.603704 7.896322 5.856245 6.432740 4.432648 5.542863 6.451360 6.422501 5.495934 4.409053 3.912700 7.386866 7.346656 5.839374 3.856937 3.300888 3.907142 2.077158 4.069044 2.175671 1.101170 0.000000 4.783142 6.034272 6.346514 5.523770 4.141384 3.687972 7.420663 6.922744 6.111327 3.595004 7.298673 4.679706 5.602472 5.775721 5.058947 4.006068 3.772020 4.953035 6.715893 5.596935 3.761063 3.300157 2.281841 1.309489 2.806764 4.796894 1.430835 2.440071 3.433438 0.000000 5.768163 6.958346 7.126820 6.160826 4.807017 4.586412 8.173296 7.894674 6.599087 4.060389 8.243964 5.514292 6.437673 6.475692 5.576771 4.470406 4.435009 5.848182 7.409500 5.972313 3.960342 3.888326 3.301128 2.077494 3.906828 5.862076 2.175106 3.433313 4.334092 1.101174 0.000000 6.426212 7.794670 8.402563 7.791979 6.424314 5.656469 9.493551 8.493873 8.492658 6.033300 8.302102 5.614162 6.855650 7.412428 6.863880 5.622346 4.884923 5.431675 8.447479 7.583599 5.448090 3.981546 4.105679 3.708420 3.708485 6.040711 1.430509 2.496985 2.704852 2.496430 2.703609 0.000000 7.449964 8.779387 9.221660 8.437806 7.056851 6.510788 10.303821 9.568174 9.001849 6.468425 9.398849 6.553009 7.774636 8.155542 7.398124 6.097414 5.598073 6.511491 9.193676 7.978346 5.671445 4.663275 4.996123 4.228200 4.899343 7.204223 2.487339 3.800357 4.121836 2.919460 2.544210 1.420992 0.000000 7.060950 8.443244 9.224386 8.779177 7.450015 6.512238 10.306804 9.005911 9.569407 7.198296 8.573072 6.077991 7.380494 8.146268 7.773667 6.550705 5.587911 5.643501 9.185044 8.597405 6.517571 4.649831 4.997015 4.899909 4.229429 6.477462 2.487790 2.920929 2.546688 3.800163 4.120647 1.420964 2.423881 0.000000 7.719105 9.086937 9.980350 9.652911 8.361859 7.328352 11.046597 9.542728 10.497924 8.200425 8.937399 6.644914 7.956441 8.855559 8.607995 7.415248 6.330725 6.045344 9.883289 9.492487 7.471236 5.404975 5.869042 5.940563 4.909758 7.011428 3.538569 3.646646 2.948666 4.908951 5.279650 2.582690 3.476307 1.161849 0.000000 8.359838 9.650676 9.974860 9.078667 7.712634 7.325189 11.040608 10.494326 9.535612 7.000491 10.343212 7.423556 8.614382 8.870331 7.979516 6.670748 6.346435 7.471089 9.897100 8.446392 6.079778 5.425521 5.866923 4.906976 5.939183 8.204793 3.537568 4.908670 5.280731 3.643998 2.944717 2.582719 1.161864 3.476749 4.429400 0.000000 C17H12BIN5(2) C1 1 C1 1 C1 1 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 0 411.9308699999999 AuxInfo=1/0/N:3,2,4,1,5,33,34,28,30,32,27,23,36,35,25,24,6;16,15,17,14,12,13,11/E:(2,3)(4,5)(6,7)(8,9)(13,14)(15,16);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.3,11.3,13.1,14.1,15.2,16.2;1.3,2.3,3.3,4.3,5.3,6.3/rA:36nC3C3C3C3C3NHHHHIC3C3C3C3C3C3HHHHHBN2N2HC3C3HC3HC3C2C2N1N1/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;s11s12;s13;s14;s15;s12s16;s12;s14;s15;s16;s17;s6;s23;s23;s1;;s25s27;s28;s24s27;s30;s27;s32;s32;s34;s33;/rC:-1.1,-1.2336,-1.6271;-2.3607,-1.7929,-1.7495;-2.6346,-2.9884,-1.0884;-1.6368,-3.5915,-.3233;-.3966,-2.9836,-.2402;-.1479,-1.8316,-.8893;-3.6221,-3.4475,-1.1674;-3.1162,-1.2845,-2.3477;-1.8143,-4.5256,.2096;.4485,-3.3694,.3344;-3.4029,1.6244,-.1257;-.6104,1.2066,1.0225;-1.9001,.6754,1.0077;-2.2077,-.4786,1.7305;-1.2062,-1.1038,2.4738;.0867,-.5827,2.496;.3791,.5714,1.7722;-.3668,2.0978,.4428;-3.2197,-.8873,1.7192;-1.4441,-2.0063,3.0413;.8721,-1.0824,3.065;1.3937,.9757,1.7703;1.2499,-1.1671,-.7574;2.1788,-1.8366,.0607;1.4327,.0392,-1.4582;-.7906,-.2969,-2.0965;3.6046,.0536,-.4065;2.5959,.6059,-1.2582;2.8165,1.5572,-1.7672;3.3165,-1.2055,.2093;4.0967,-1.66,.8395;4.8499,.7236,-.1903;5.8504,.174,.656;5.1362,1.9736,-.8024;5.3487,2.997,-1.3097;6.6527,-.2919,1.3553; 0.3013364 0.1036925 0.0912192 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1045 1045 1045 1045 1045 MxSgAt= 36 MxSgA2= 36. 1 open 1 1 1 -1250.94967810310 -1251.19144447328 -0.241766370179 -1251.44112286107 -0.249678387794 -1251.44145080872 -0.000327947644 -1251.44155202663 -0.000101217909 -1251.44157395297 -0.000021926339 -1251.44157595020 -0.000001997231 -1251.44157654129 -0.000000591092 -1251.44157680401 -0.000000262723 -1251.44157696258 -0.000000158573 -1251.44157703038 -0.000000067794 -1251.44157704919 -0.000000018817 -1251.44157705395 -0.000000004754 -1251.44157705526 -0.000000001311 -1251.44157705554 -0.000000000281 -1251.44157705567 -0.000000000130 -1251.44157705570 -0.000000000030 -1251.44157706 17 0.7736 1.062180111915e+03 -7.012931646788e+03 2.615896356578e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570564434 LenY= 1569424878 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7736 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 C C C C C N H H H H I C C C C C C H H H H H B N N H C C H C H C C C N N 13 13 13 13 13 14 1 1 1 1 127 13 13 13 13 13 13 1 1 1 1 1 11 14 14 1 13 13 1 13 1 13 13 13 14 14 0.00158 -0.00160 0.00148 -0.00160 0.00155 -0.00814 -0.00031 0.00014 0.00014 -0.00032 -0.00000 0.00028 -0.00010 0.00012 -0.00008 0.00027 0.00014 -0.00002 -0.00002 0.00001 -0.00001 -0.00002 0.00480 -0.00708 -0.00710 -0.00032 -0.02185 0.00498 -0.00199 0.00503 -0.00200 0.03267 -0.03874 -0.03875 0.01291 0.01291 1.77386 -1.79897 1.66747 -1.79663 1.74812 -2.63121 -1.39044 0.62873 0.62376 -1.41795 -0.00006 0.31754 -0.10983 0.13466 -0.09241 0.30620 0.15389 -0.06799 -0.10664 0.05135 -0.06663 -0.08316 6.88221 -2.28684 -2.29308 -1.44325 -24.56211 5.60157 -8.88809 5.65091 -8.95787 36.73085 -43.54666 -43.56466 4.17252 4.17104 0.63296 -0.64192 0.59500 -0.64108 0.62377 -0.93888 -0.49614 0.22435 0.22257 -0.50596 -0.00002 0.11331 -0.03919 0.04805 -0.03297 0.10926 0.05491 -0.02426 -0.03805 0.01832 -0.02377 -0.02967 2.45574 -0.81600 -0.81823 -0.51499 -8.76437 1.99878 -3.17149 2.01639 -3.19639 13.10648 -15.53853 -15.54495 1.48886 1.48833 0.59170 -0.60007 0.55621 -0.59929 0.58311 -0.87768 -0.46380 0.20972 0.20806 -0.47298 -0.00002 0.10592 -0.03664 0.04492 -0.03082 0.10214 0.05133 -0.02268 -0.03557 0.01713 -0.02222 -0.02774 2.29566 -0.76281 -0.76489 -0.48142 -8.19304 1.86848 -2.96475 1.88494 -2.98802 12.25209 -14.52560 -14.53161 1.39180 1.39131 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 -0.007010 0.004860 -0.007371 0.004824 -0.007481 0.010039 0.001437 0.000665 0.000779 0.000269 0.000598 0.000655 0.001350 0.000144 0.000932 -0.000322 0.000271 0.000965 0.000612 0.000320 0.000005 0.001004 -0.026955 0.005193 0.007910 0.000877 0.000371 -0.038802 -0.005893 -0.042395 -0.000662 -0.166084 0.029074 -0.013877 -0.085987 -0.112631 -0.002970 0.000924 -0.002789 0.000880 -0.002618 0.003236 -0.000700 -0.000127 -0.000248 0.000579 -0.000223 -0.000144 -0.000465 -0.000720 -0.000636 -0.001621 -0.000625 0.000055 -0.000388 -0.000432 -0.001020 -0.001468 -0.009943 0.000028 -0.003906 -0.000277 -0.002718 -0.018708 0.005943 -0.021817 -0.000523 -0.100582 -0.007882 0.052274 -0.094950 -0.048444 0.009980 -0.005784 0.010159 -0.005704 0.010099 -0.013275 -0.000738 -0.000538 -0.000531 -0.000848 -0.000375 -0.000511 -0.000885 0.000577 -0.000297 0.001943 0.000354 -0.001019 -0.000224 0.000112 0.001015 0.000464 0.036898 -0.005221 -0.004004 -0.000600 0.002347 0.057509 -0.000050 0.064213 0.001185 0.266665 -0.021191 -0.038397 0.180937 0.161075 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 -0.004818 0.003290 -0.004696 0.003283 -0.003989 0.006180 0.001191 0.000637 0.000510 0.000766 -0.000275 -0.001611 -0.000120 -0.000418 0.000422 0.000034 0.000386 -0.001056 0.000155 0.000296 0.000366 -0.000632 -0.020436 0.002729 0.000457 0.000139 0.000339 -0.042773 -0.000351 -0.038400 -0.005679 -0.180778 -0.010586 0.031715 -0.121877 -0.097112 -0.007946 0.004224 -0.008448 0.004214 -0.008559 0.010582 -0.000131 0.000106 0.000233 0.000257 -0.000044 -0.001563 -0.000298 -0.001348 -0.000601 -0.002013 -0.000847 -0.000541 -0.000374 -0.000568 -0.001053 -0.002391 -0.033575 -0.002026 0.001341 0.000924 -0.004219 -0.062410 -0.000745 -0.065009 0.004900 -0.296633 0.067060 0.019068 -0.180752 -0.212700 0.014882 -0.006847 0.014455 -0.006793 0.014238 -0.018553 0.000787 -0.000066 -0.000028 -0.000967 -0.000018 0.001708 -0.000403 0.001280 -0.000681 0.000691 0.001988 0.000328 0.000130 -0.000209 -0.000457 0.001397 0.052137 -0.005711 -0.005257 -0.000791 0.007614 0.080189 -0.006467 0.078214 -0.004624 0.354664 -0.056048 -0.069958 0.246723 0.239727 -0.1049 0.8149 -0.57 0.9485 0.2542 0.1889 -0.2989 0.5208 0.7996 -0.0128 -0.0099 0.0226 -1.712 -1.326 3.038 -0.611 -0.473 1.084 -0.571 -0.442 1.014 1 C 13 -0.3054 0.5124 0.8026 -0.3049 0.7459 -0.5922 0.9021 0.4256 0.0715 -0.0118 0.005 0.0067 -1.578 0.673 0.905 -0.563 0.24 0.323 -0.526 0.224 0.302 2 C 13 -0.299 0.7481 -0.5924 0.9038 0.4212 0.0757 -0.3062 0.5128 0.8021 -0.0124 -0.0103 0.0226 -1.658 -1.378 3.036 -0.592 -0.492 1.083 -0.553 -0.46 1.013 3 C 13 -0.3069 0.5138 0.8012 -0.2956 0.7487 -0.5934 0.9047 0.4189 0.0779 -0.0117 0.005 0.0067 -1.567 0.667 0.9 -0.559 0.238 0.321 -0.523 0.222 0.3 4 C 13 -0.4808 0.6494 -0.5891 0.8238 0.5647 -0.0499 -0.3002 0.5094 0.8065 -0.0126 -0.0097 0.0223 -1.688 -1.301 2.989 -0.602 -0.464 1.067 -0.563 -0.434 0.997 5 C 13 -0.2982 0.5167 0.8026 0.9023 0.4268 0.0605 -0.3112 0.7422 -0.5935 -0.0292 0.0137 0.0155 -1.124 0.527 0.597 -0.401 0.188 0.213 -0.375 0.176 0.199 6 N 14 -0.2993 0.7483 -0.5921 -0.31 0.5106 0.802 0.9024 0.4235 0.0791 -0.0018 -2.0E-4 0.002 -0.96 -0.099 1.059 -0.342 -0.035 0.378 -0.32 -0.033 0.353 7 H 1 -0.3211 0.5178 0.7929 -0.3628 0.7062 -0.6081 0.8748 0.4829 0.0389 -6.0E-4 -4.0E-4 0.001 -0.333 -0.212 0.545 -0.119 -0.076 0.195 -0.111 -0.071 0.182 8 H 1 -0.3054 0.4663 0.8302 -0.2443 0.8043 -0.5416 0.9203 0.3683 0.1317 -6.0E-4 -4.0E-4 0.001 -0.337 -0.205 0.542 -0.12 -0.073 0.193 -0.113 -0.068 0.181 9 H 1 -0.3232 0.4884 0.8105 0.8088 -0.3021 0.5046 0.4913 0.8187 -0.2974 -0.0015 1.0E-4 0.0014 -0.818 0.076 0.741 -0.292 0.027 0.265 -0.273 0.025 0.247 10 H 1 0.1326 0.3248 0.9364 0.26 0.9003 -0.3491 0.9565 -0.2897 -0.035 -4.0E-4 -3.0E-4 7.0E-4 -0.042 -0.032 0.073 -0.015 -0.011 0.026 -0.014 -0.011 0.025 11 I 127 0.069 -0.6326 0.7714 0.7589 0.5352 0.371 0.6475 -0.5598 -0.517 -0.0021 -0.0012 0.0033 -0.275 -0.167 0.442 -0.098 -0.06 0.158 -0.092 -0.056 0.148 12 C 13 0.1251 0.5086 0.8519 -0.0312 0.8602 -0.509 0.9917 -0.0371 -0.1235 -0.0012 -2.0E-4 0.0014 -0.157 -0.03 0.187 -0.056 -0.011 0.067 -0.052 -0.01 0.062 13 C 13 -0.2924 0.7364 -0.6101 0.7838 0.5501 0.2883 -0.5479 0.3939 0.738 -0.0016 -6.0E-4 0.0023 -0.217 -0.087 0.303 -0.077 -0.031 0.108 -0.072 -0.029 0.101 14 C 13 0.0219 0.7805 0.6247 0.5339 -0.5375 0.6528 0.8453 0.3192 -0.4285 -0.0012 -2.0E-4 0.0014 -0.157 -0.03 0.187 -0.056 -0.011 0.067 -0.052 -0.01 0.062 15 C 13 -0.4848 0.7845 -0.3866 0.7226 0.6083 0.3282 -0.4927 0.1203 0.8619 -0.002 -0.0012 0.0032 -0.266 -0.162 0.428 -0.095 -0.058 0.153 -0.089 -0.054 0.143 16 C 13 -0.2957 0.7336 -0.6119 0.9195 0.3922 0.026 -0.2591 0.5549 0.7905 -0.0024 4.0E-4 0.002 -0.327 0.055 0.272 -0.117 0.02 0.097 -0.109 0.018 0.091 17 C 13 0.207 -0.0828 0.9748 0.5392 0.8411 -0.043 0.8163 -0.5346 -0.2187 -0.0012 -6.0E-4 0.0018 -0.62 -0.341 0.961 -0.221 -0.122 0.343 -0.207 -0.114 0.321 18 H 1 -0.2935 0.7333 -0.6133 0.198 0.6743 0.7115 0.9352 0.0874 -0.3431 -6.0E-4 -2.0E-4 8.0E-4 -0.298 -0.11 0.407 -0.106 -0.039 0.145 -0.099 -0.037 0.136 19 H 1 -0.3004 0.9528 0.0439 0.5958 0.1515 0.7887 0.7448 0.2631 -0.6132 -5.0E-4 -4.0E-4 9.0E-4 -0.285 -0.19 0.476 -0.102 -0.068 0.17 -0.095 -0.064 0.159 20 H 1 -0.2167 0.9711 0.0996 0.8222 0.1265 0.555 -0.5264 -0.2022 0.8259 -0.0011 -6.0E-4 0.0018 -0.613 -0.346 0.959 -0.219 -0.124 0.342 -0.204 -0.116 0.32 21 H 1 -0.2941 0.7358 -0.61 0.6559 0.6196 0.4312 0.6952 -0.2733 -0.6648 -0.0024 -0.0012 0.0035 -1.267 -0.622 1.888 -0.452 -0.222 0.674 -0.422 -0.207 0.63 22 H 1 -0.2876 0.7463 -0.6003 0.8982 0.4277 0.1015 -0.3325 0.51 0.7933 -0.044 -0.0405 0.0845 -7.534 -6.931 14.465 -2.688 -2.473 5.162 -2.513 -2.312 4.825 23 B 11 0.0177 0.5355 0.8443 -0.6255 0.6647 -0.4085 0.78 0.5209 -0.3468 -0.0089 0.001 0.0079 -0.343 0.037 0.305 -0.122 0.013 0.109 -0.114 0.012 0.102 24 N 14 -0.074 0.6988 0.7115 0.0905 0.7152 -0.693 0.9931 -0.0131 0.1161 -0.0093 0.0012 0.0081 -0.359 0.048 0.311 -0.128 0.017 0.111 -0.12 0.016 0.104 25 N 14 -0.3306 0.5301 0.7808 0.3715 0.8336 -0.4087 0.8676 -0.155 0.4725 -0.0015 2.0E-4 0.0014 -0.815 0.092 0.723 -0.291 0.033 0.258 -0.272 0.031 0.241 26 H 1 -0.2965 0.7401 -0.6036 0.8838 0.4522 0.1203 -0.3619 0.4977 0.7882 -0.0091 -0.0 0.0091 -1.216 -0.004 1.22 -0.434 -0.001 0.435 -0.406 -0.001 0.407 27 C 13 0.7305 0.6795 -0.0683 0.561 -0.5402 0.6272 -0.3893 0.4965 0.7759 -0.0728 -0.0674 0.1401 -9.763 -9.043 18.805 -3.484 -3.227 6.71 -3.256 -3.016 6.273 28 C 13 0.9283 0.1951 0.3165 -0.3717 0.5021 0.7808 0.0066 0.8425 -0.5386 -0.0062 -0.0039 0.0101 -3.319 -2.056 5.375 -1.184 -0.734 1.918 -1.107 -0.686 1.793 29 H 1 0.925 0.1883 0.3299 0.0053 0.8619 -0.507 -0.3799 0.4708 0.7963 -0.0734 -0.0681 0.1415 -9.85 -9.134 18.983 -3.515 -3.259 6.774 -3.286 -3.047 6.332 30 C 13 0.7374 0.6721 -0.0677 -0.3657 0.4814 0.7966 0.5679 -0.5626 0.6007 -0.0063 -0.0039 0.0101 -3.355 -2.059 5.414 -1.197 -0.735 1.932 -1.119 -0.687 1.806 31 H 1 0.8713 0.4635 0.1612 -0.2863 0.7469 -0.6001 -0.3985 0.4768 0.7835 -0.3171 -0.3163 0.6334 -42.553 -42.438 84.992 -15.184 -15.143 30.327 -14.194 -14.156 28.35 32 C 13 -0.3972 0.4822 0.7808 0.6047 0.7775 -0.1726 0.6903 -0.4037 0.6004 -0.0899 -0.0037 0.0936 -12.066 -0.493 12.559 -4.305 -0.176 4.481 -4.025 -0.164 4.189 33 C 13 -0.3942 0.4745 0.7871 0.901 0.0305 0.4328 0.1813 0.8797 -0.4395 -0.0901 -0.0036 0.0938 -12.093 -0.489 12.582 -4.315 -0.174 4.49 -4.034 -0.163 4.197 34 C 13 0.1839 0.8813 -0.4353 0.8998 0.0273 0.4354 -0.3956 0.4717 0.788 -0.2422 -0.1771 0.4194 -9.343 -6.832 16.175 -3.334 -2.438 5.772 -3.116 -2.279 5.395 35 N 14 PT16213S 2024-07-12T12:30:46.000 -14.54783 -14.43818 -14.43802 -14.40894 -14.40859 -10.39132 -10.39081 -10.37165 -10.36654 -10.35928 -10.35730 -10.35567 -10.34376 -10.34356 -10.32832 -10.32811 -10.32359 -10.31976 -10.31974 -10.31762 -10.31556 -10.31463 -6.97805 -6.87141 -4.99799 -4.98616 -4.98595 -2.03255 -2.02867 -2.02860 -2.01838 -2.01837 -1.14179 -1.03901 -1.01755 -1.00569 -0.98930 -0.97485 -0.97463 -0.93187 -0.93118 -0.88660 -0.87501 -0.82344 -0.80222 -0.80020 -0.79280 -0.74089 -0.72750 -0.71829 -0.70615 -0.66492 -0.66451 -0.63939 -0.62824 -0.61893 -0.61645 -0.59485 -0.58110 -0.58057 -0.56882 -0.56299 -0.55505 -0.53581 -0.52233 -0.51797 -0.50997 -0.50695 -0.49596 -0.49371 -0.48189 -0.47892 -0.46280 -0.45794 -0.45564 -0.44512 -0.43728 -0.43713 -0.43117 -0.41842 -0.41644 -0.40017 -0.38647 -0.38356 -0.37012 -0.36005 -0.35567 -0.33148 -0.31879 -0.26741 -0.04676 -0.00968 0.01877 0.02001 0.02523 0.03429 0.07223 0.07745 0.08337 0.10661 0.11010 0.11105 0.12095 0.12411 0.12948 0.13166 0.14176 0.14231 0.14661 0.15507 0.15820 0.16613 0.17290 0.17682 0.17906 0.18320 0.18543 0.19399 0.20248 0.20956 0.21217 0.21609 0.21996 0.22949 0.23450 0.24252 0.24479 0.24754 0.24895 0.25342 0.25886 0.26229 0.26774 0.26881 0.27504 0.28305 0.28438 0.28719 0.28902 0.29068 0.29509 0.29923 0.30399 0.30908 0.31459 0.31712 0.32700 0.32893 0.33004 0.33466 0.33705 0.34275 0.34944 0.35085 0.36001 0.36107 0.36247 0.36647 0.37623 0.38225 0.39011 0.39224 0.39903 0.39937 0.40786 0.40915 0.42140 0.42331 0.42477 0.42741 0.43000 0.43938 0.44319 0.45341 0.45440 0.45750 0.46025 0.46189 0.46754 0.47074 0.47806 0.47952 0.48352 0.48757 0.48995 0.49196 0.49407 0.50292 0.50729 0.50941 0.51217 0.51876 0.52363 0.52707 0.52921 0.53416 0.53800 0.54455 0.54717 0.55070 0.55352 0.55805 0.56167 0.56975 0.57522 0.57964 0.58695 0.58880 0.59743 0.60177 0.60942 0.61910 0.62564 0.62862 0.63339 0.63754 0.64640 0.64783 0.64884 0.65509 0.66369 0.66767 0.67682 0.68327 0.68982 0.69049 0.69697 0.70324 0.70681 0.71187 0.71844 0.72158 0.72521 0.72733 0.73313 0.73481 0.74438 0.74862 0.75098 0.75705 0.76740 0.76862 0.77391 0.77711 0.78314 0.78588 0.78992 0.79972 0.80135 0.80955 0.81307 0.81504 0.81820 0.82130 0.82447 0.83533 0.83707 0.84136 0.84925 0.85150 0.85640 0.85699 0.87407 0.88077 0.88464 0.89125 0.89374 0.89919 0.90766 0.91419 0.92636 0.93336 0.93528 0.94161 0.94677 0.95280 0.95655 0.96204 0.96946 0.97193 0.97513 0.98076 0.98751 1.00496 1.00735 1.01289 1.01736 1.01859 1.02750 1.02952 1.04241 1.04413 1.05736 1.06355 1.07378 1.08037 1.08431 1.08875 1.09438 1.09666 1.10470 1.10951 1.12224 1.12951 1.13294 1.13589 1.14186 1.15010 1.15120 1.16145 1.17397 1.17783 1.18493 1.19216 1.19486 1.19963 1.20605 1.20898 1.21528 1.22345 1.23103 1.23621 1.24041 1.24997 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 BPR 2024-07-12T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1251.4415771 S2=0.773591 S2-1=0. S2A=0.750467 RMSD=6.286e-09 Dipole=4.9957659,1.260198,-1.9650007 Quadrupole=-12.4457993,13.4353349,-0.9895356,10.4562929,14.9365406,-6.0460151 PG=C01 [X(C17H12B1I1N5)] 0 0.8059244194 1.5828282704 -1.4789424815 0 2.0190856884 1.8242669891 -2.101202138 0 3.0636106733 2.3650930071 -1.3544646447 0 2.8634506634 2.6502668658 -0.0042122581 0 1.6280069982 2.38679209 0.5603743184 0 0.6286889687 1.8689271066 -0.1770068372 0 4.0304485923 2.5617471425 -1.82216802 0 2.1384597943 1.5769179715 -3.1556593847 0 3.6572551548 3.0717821865 0.6124540602 0 1.3701374097 2.5679218632 1.6062267822 0 1.8339521791 -2.0518459723 -2.6862786005 0 0.280248953 -1.7323557582 -0.0833823279 0 1.5445308532 -1.5790449379 -0.6525150124 0 2.61970826 -1.1130844075 0.1061148855 0 2.4187681823 -0.7972389725 1.4501310889 0 1.1597236837 -0.9457231723 2.0300016698 0 0.0960250089 -1.4146322007 1.2619250569 0 -0.5632129697 -2.079109878 -0.6816924995 0 3.6080119205 -0.9995447226 -0.3430695831 0 3.2585013967 -0.4334158663 2.0465855399 0 1.0012327887 -0.6828387927 3.0770159587 0 -0.8972753626 -1.5167343096 1.7043026704 0 -0.7390142857 1.5676544977 0.494802348 0 -0.832597089 1.8621786037 1.867731663 0 -1.7324811392 1.0199380178 -0.33750564 0 -0.0683254828 1.1532617522 -1.9734980569 0 -3.0416956841 0.9076685974 1.6865227866 0 -2.8422393791 0.7085282309 0.2834089755 0 -3.6688892633 0.2694455963 -0.2966175856 0 -1.9730832123 1.5214537528 2.413588398 0 -2.1252976616 1.7131706581 3.4872077339 0 -4.2592810052 0.522141956 2.3308918787 0 -4.455689527 0.7201496115 3.724245468 0 -5.3207443399 -0.0868028273 1.6086591438 0 -6.1748784659 -0.5868084638 1.0001010718 0 -4.593134121 0.8879701947 4.8656797817