Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 19-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 29 29 62 63 292 (5D, 7F) def2SVP 81 81 C1[X(C10H14BIN3)] C1[X(C10H14BIN3)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 299.84256999999985 0 2 AuxInfo=1/0/N:6,5,7,4,2,3,1;15,26,14,13,21,18,17,19/CRV:1.3,2.3,3.3,4.3,6.3,7.2;3.3,4.3,6.2/rA:29nI2CC3C3C3C3C3HHHHHC3C3CHNN2NHBHHHHCHHH/rB:s1;s1s2;s3;s4;s5;s2s6;s2;s4;s5;s6;s7;;;;s15;s13s14s15;s14;s13s18;s15;s13;s21;s21;s14;s15;s19;s26;s26;s26;/rC:-2.0525,-.0685,-1.0186;-4.4827,.0307,-.5595;-3.3773,-.533,.0575;-3.475,-1.319,1.1946;-4.7433,-1.5474,1.7387;-5.8746,-.9913,1.1398;-5.7456,-.205,-.0061;-4.3747,.6432,-1.4584;-2.585,-1.7542,1.6567;-4.8465,-2.1652,2.6347;-6.8631,-1.1733,1.5676;-6.6333,.2275,-.4754;1.7911,.9232,-.708;2.2199,2.2288,1.0227;.8637,3.3484,-.5542;1.3841,3.8874,-1.3181;1.6218,2.1622,-.1967;2.8032,1.1122,1.3238;2.5489,.3186,.2384;-.1011,3.0596,-.9158;1.0824,.3654,-1.9974;.8163,1.2374,-2.7962;1.4531,-.706,-2.4063;2.2101,3.0934,1.653;.7496,3.972,.3077;3.0498,-1.0576,.1114;2.2232,-1.7361,.0752;3.624,-1.1467,-.787;3.6668,-1.2917,.9537; /usr/local/CompChem/Gaussian/g16/g16 Output=1tay_PhI_add1.log chk=1tay_PhI_add1.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 29 127 12 12 12 12 12 12 1 1 1 1 1 12 12 12 1 14 14 14 1 11 1 1 1 1 12 1 1 1 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 14.0030740 14.0030740 14.0030740 1.0078250 11.0093053 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 5 0 0 0 0 0 0 1 1 1 1 1 0 0 0 1 2 2 2 1 3 1 1 1 1 0 1 1 1 -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 1 1 1 2 2 2 3 4 4 5 5 6 6 7 13 13 13 14 14 14 15 15 15 15 18 19 21 21 26 26 26 2 3 21 3 7 8 4 5 9 6 10 7 11 12 17 19 21 17 18 24 16 17 20 25 19 26 22 23 27 28 29 2.4751 1.7688 3.3127 1.3857 1.3988 1.0931 1.3858 1.3989 1.0932 1.3957 1.0933 1.3957 1.0924 1.0933 1.351 1.3548 1.5735 1.3598 1.2952 1.07 1.07 1.4524 1.07 1.07 1.3685 1.47 1.2121 1.2053 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 3 1 1 3 3 7 1 2 3 3 5 4 4 6 5 5 7 2 2 6 17 17 19 17 17 18 16 16 16 17 17 20 13 13 14 14 13 13 18 1 1 1 13 13 22 19 19 19 27 27 28 1 2 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 13 13 13 14 14 14 15 15 15 15 15 15 17 17 17 18 19 19 19 21 21 21 21 21 21 26 26 26 26 26 26 21 7 8 7 8 8 4 4 5 9 9 6 10 10 7 11 11 6 12 12 19 21 21 18 24 24 17 20 25 20 25 25 14 15 15 19 18 26 26 13 22 23 22 23 23 27 28 29 28 29 29 157.3571 162.3748 76.8729 118.3949 121.0112 120.5937 134.5013 122.6698 118.4047 121.0174 120.5777 120.1989 119.7806 120.0204 120.1212 119.9397 119.939 120.2104 119.773 120.0165 102.417 125.3628 131.7707 111.3654 124.3173 124.3173 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.2175 136.1563 114.2265 103.4072 113.5289 123.2356 123.2356 103.3294 94.6595 105.9556 112.5743 117.038 118.9112 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A52 A53 2 2 1 1 21 21 9 9 -1 -2 190.9372 estimate D2E/DX2|estimate D2E/DX2 184.9565 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 7 7 7 8 8 8 21 3 3 3 7 8 1 1 3 3 8 8 1 1 2 2 3 3 9 9 4 4 10 10 5 5 11 11 19 19 21 21 17 17 21 21 17 17 17 19 19 19 18 18 24 24 17 24 16 16 20 20 25 25 14 14 13 13 13 18 18 18 2 2 2 2 2 2 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 19 19 19 19 19 19 21 21 21 21 21 21 3 21 21 21 3 3 7 7 7 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 17 17 17 17 19 19 19 19 21 21 21 21 21 21 17 17 17 17 18 18 17 17 17 17 17 17 19 19 26 26 26 26 26 26 13 22 23 13 22 23 4 13 22 23 4 4 6 12 6 12 6 12 5 9 5 9 6 10 6 10 7 11 7 11 2 12 2 12 14 15 14 15 18 26 18 26 1 22 23 1 22 23 13 15 13 15 19 19 13 14 13 14 13 14 13 26 27 28 29 27 28 29 -55.9928 -169.2664 70.056 124.3242 11.0506 -109.6271 -16.3879 -41.4349 -155.9622 82.1812 0.1065 -179.7386 8.077 -171.8174 -0.0153 -179.9097 179.8304 -0.064 -175.1746 4.664 -0.1175 179.7211 0.0374 179.9206 -179.802 0.0812 0.0492 179.927 -179.8338 0.0441 -0.0604 179.8337 -179.9383 -0.0441 -2.4267 -174.435 170.6359 -1.3724 2.4668 -177.5332 -169.9439 10.0561 -72.1113 28.7779 171.9068 98.7885 -160.3223 -17.1934 1.7135 175.6514 -178.2865 -4.3486 -0.1458 179.8542 -80.3462 107.9309 39.6538 -132.0691 159.6538 -12.0691 -1.508 178.492 -63.2099 56.7901 176.7901 116.7901 -123.2099 -3.2099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 308 A 292 A 515 308 1089.5369879304 29 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 62 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00001 0.00024 0.00112 0.00154 0.00190 0.00344 0.00562 0.00690 0.00959 0.01229 0.01388 0.01456 0.01894 0.02059 0.02125 0.02144 0.02152 0.02182 0.02219 0.02382 0.02826 0.03323 0.03496 0.04466 0.05478 0.06406 0.07103 0.07423 0.07577 0.07642 0.07694 0.07864 0.13266 0.15245 0.15735 0.15799 0.16006 0.16013 0.16055 0.16068 0.16133 0.16357 0.16383 0.16555 0.18638 0.21763 0.22036 0.22108 0.23333 0.23763 0.23930 0.24341 0.25416 0.27438 0.31813 0.34416 0.34470 0.34529 0.34568 0.34603 0.35916 0.36846 0.37034 0.37169 0.37185 0.37253 0.37362 0.37774 0.38417 0.38663 0.39932 0.41686 0.42777 0.45201 0.47611 0.51050 0.53178 0.54337 0.55918 0.62447 0.75307 -4.51564729e-10 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 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 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 5.78272 3.99612 6.75488 2.63752 2.63594 2.06282 2.63787 2.63569 2.06308 2.63431 2.06414 2.63424 2.06344 2.06411 2.61703 2.59136 2.85345 2.57365 2.45047 2.05624 2.07656 2.72494 2.07924 2.07309 2.55592 2.72066 2.28595 2.28447 2.08061 2.07664 2.06969 3.08153 2.72745 1.45961 2.08527 2.10179 2.09612 2.08697 2.10322 2.08572 2.10104 2.09642 2.10100 2.08457 2.09761 2.08972 2.09679 2.09667 2.10144 2.08426 2.09749 1.78777 2.24291 2.25203 1.95630 2.15502 2.17184 1.92401 1.89562 1.90934 1.92299 1.90361 1.90816 1.88016 2.17884 2.22196 1.82421 1.97606 2.19599 2.10833 1.27954 1.70125 1.73072 2.07884 2.08037 2.12392 1.92752 1.92321 1.87868 1.89748 1.91669 1.92037 3.49315 3.17553 -0.21682 -2.29986 1.85226 2.87057 0.78752 -1.34353 -0.43160 0.13872 -1.92463 2.19596 0.00053 -3.14006 0.00015 -3.14070 -0.00017 -3.14102 3.14042 -0.00043 -3.14133 -0.00102 -0.00048 3.13983 0.00007 3.14077 -3.14024 0.00046 0.00029 3.14103 -3.14041 0.00033 -0.00023 3.14061 -3.14097 -0.00013 -0.02019 -3.09457 3.09037 0.01599 0.02102 3.08221 -3.08931 -0.02812 -1.52871 0.03061 -3.12244 1.57386 3.13318 -0.01986 0.01401 3.08624 -3.13354 -0.06131 -0.00083 -3.13641 -1.02299 2.19912 1.06896 -1.99212 -3.11965 0.10246 -0.01324 -3.07894 -1.12141 0.97524 3.06950 1.93415 -2.25239 -0.15813 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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-0.00010 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00004 -0.00005 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00004 -0.00007 -0.00007 -0.00007 -0.00008 -0.00008 -0.00008 0.00039 -0.00046 -0.00046 -0.00046 0.00001 0.00000 -0.00004 -0.00004 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00007 0.00008 0.00007 0.00008 0.00007 0.00008 0.00001 -0.00002 0.00008 0.00007 0.00008 0.00011 0.00010 0.00011 0.00001 -0.00003 0.00053 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00025 -0.00002 0.00002 -0.00000 0.00001 -0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00016 0.00007 0.00008 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00023 0.00012 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2.85345 2.57365 2.45046 2.05624 2.07656 2.72493 2.07924 2.07309 2.55593 2.72066 2.28595 2.28447 2.08060 2.07664 2.06969 3.08130 2.72743 1.45963 2.08527 2.10180 2.09612 2.08695 2.10321 2.08572 2.10104 2.09642 2.10100 2.08458 2.09760 2.08972 2.09678 2.09668 2.10144 2.08426 2.09749 1.78777 2.24291 2.25203 1.95631 2.15502 2.17184 1.92401 1.89563 1.90934 1.92299 1.90361 1.90816 1.88016 2.17885 2.22195 1.82421 1.97607 2.19598 2.10833 1.27942 1.70128 1.73081 2.07883 2.08036 2.12393 1.92752 1.92322 1.87868 1.89748 1.91669 1.92037 3.49293 3.17561 -0.21685 -2.29990 1.85218 2.87040 0.78736 -1.34375 -0.43118 0.13810 -1.92524 2.19529 0.00054 -3.14006 0.00014 -3.14071 -0.00019 -3.14104 3.14042 -0.00043 -3.14132 -0.00101 -0.00048 3.13982 0.00006 3.14077 -3.14024 0.00046 0.00029 3.14103 -3.14041 0.00033 -0.00023 3.14062 -3.14097 -0.00012 -0.02020 -3.09454 3.09036 0.01602 0.02102 3.08217 -3.08931 -0.02816 -1.52866 0.03062 -3.12243 1.57391 3.13319 -0.01986 0.01402 3.08621 -3.13354 -0.06134 -0.00085 -3.13641 -1.02293 2.19923 1.06903 -1.99200 -3.11958 0.10258 -0.01323 -3.07890 -1.12128 0.97536 3.06962 1.93424 -2.25230 -0.15804 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.001485 0.000329 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.016947e-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 1 1 1 2 2 2 3 4 4 5 5 6 6 7 13 13 13 14 14 14 15 15 15 15 18 19 21 21 26 26 26 2 3 21 3 7 8 4 5 9 6 10 7 11 12 17 19 21 17 18 24 16 17 20 25 19 26 22 23 27 28 29 3.0601 2.1147 3.5745 1.3957 1.3949 1.0916 1.3959 1.3947 1.0917 1.394 1.0923 1.394 1.0919 1.0923 1.3849 1.3713 1.51 1.3619 1.2967 1.0881 1.0989 1.442 1.1003 1.097 1.3525 1.4397 1.2097 1.2089 1.101 1.0989 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 1 3 3 7 1 2 3 3 5 4 4 6 5 5 7 2 2 6 17 17 19 17 17 18 16 16 16 17 17 20 13 13 14 14 13 13 18 1 1 1 13 13 22 19 19 19 27 27 28 1 2 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 13 13 13 14 14 14 15 15 15 15 15 15 17 17 17 18 19 19 19 21 21 21 21 21 21 26 26 26 26 26 26 21 7 8 7 8 8 4 4 5 9 9 6 10 10 7 11 11 6 12 12 19 21 21 18 24 24 17 20 25 20 25 25 14 15 15 19 18 26 26 13 22 23 22 23 23 27 28 29 28 29 29 176.5586 156.2713 83.6296 119.477 120.4239 120.0991 119.5744 120.5055 119.5029 120.3808 120.1163 120.3786 119.4373 120.1841 119.7324 120.137 120.1306 120.4037 119.4192 120.1771 102.4319 128.5092 129.0318 112.088 123.4737 124.4373 110.2378 108.6112 109.397 110.1791 109.0687 109.3297 107.7253 124.8386 127.3089 104.5197 113.2201 125.8209 120.7983 73.3123 97.4746 99.1632 119.1087 119.1965 121.6914 110.4388 110.1919 107.6403 108.7176 109.818 110.0294 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A52 2 1 21 9 -1 200.1428 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 7 7 7 8 8 8 21 3 3 3 7 8 1 1 3 3 8 8 1 1 2 2 3 3 9 9 4 4 10 10 5 5 11 11 19 19 21 21 17 17 21 21 17 17 17 19 19 19 18 18 24 24 17 24 16 16 20 20 25 25 14 14 13 13 13 18 18 2 2 2 2 2 2 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 19 19 19 19 19 21 21 21 21 21 21 3 21 21 21 3 3 7 7 7 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 17 17 17 17 19 19 19 19 21 21 21 21 21 21 17 17 17 17 18 18 17 17 17 17 17 17 19 19 26 26 26 26 26 13 22 23 13 22 23 4 13 22 23 4 4 6 12 6 12 6 12 5 9 5 9 6 10 6 10 7 11 7 11 2 12 2 12 14 15 14 15 18 26 18 26 1 22 23 1 22 23 13 15 13 15 19 19 13 14 13 14 13 14 13 26 27 28 29 27 28 -12.4227 -131.7725 106.1269 164.4716 45.1218 -76.9789 -24.7288 7.9482 -110.2731 125.819 0.0304 -179.9122 0.0085 -179.9489 -0.0099 -179.9673 179.9329 -0.0245 -179.9848 -0.0587 -0.0274 179.8988 0.0039 179.9529 -179.9225 0.0266 0.0164 179.9675 -179.9323 0.0188 -0.0133 179.9438 -179.9644 -0.0074 -1.1566 -177.3057 177.0652 0.9161 1.2042 176.5974 -177.0046 -1.6114 -87.5888 1.7536 -178.9025 90.1755 179.5179 -1.1382 0.8024 176.8284 -179.5386 -3.5126 -0.0478 -179.7029 -58.6132 126.0001 61.2467 -114.14 -178.7426 5.8707 -0.7585 -176.4103 -64.2519 55.8769 175.8691 110.8186 -129.0526 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0174561015 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 0 299.84256999999985 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0.20933 0.21835 0.21946 0.22341 0.22933 0.23308 0.23843 0.26324 0.26947 0.27730 0.29496 0.31017 0.31556 0.32723 0.34663 0.36046 0.36386 0.36820 0.39604 0.40284 0.41363 0.43761 0.45511 0.46502 0.47214 0.48941 0.49576 0.49820 0.50452 0.50989 0.51955 0.52101 0.52642 0.53414 0.54730 0.55219 0.56232 0.56674 0.56910 0.57088 0.57577 0.60052 0.60881 0.62499 0.63359 0.64864 0.66197 0.66749 0.67001 0.69153 0.69509 0.70518 0.71084 0.72564 0.73450 0.73873 0.74039 0.74521 0.74806 0.75130 0.75255 0.75792 0.76555 0.77298 0.77883 0.78206 0.79850 0.80213 0.80973 0.81769 0.82159 0.82952 0.84848 0.85788 0.86794 0.87831 0.89217 0.90774 0.92287 0.92968 0.94706 0.95641 0.97984 0.99993 1.01621 1.04820 1.05470 1.07480 1.10183 1.13003 1.15342 1.17744 1.18463 1.20173 1.26272 1.26667 1.27187 1.28696 1.31648 1.32284 1.32676 1.33297 1.34591 1.35706 1.36162 1.37222 1.38174 1.39940 1.44741 1.52105 1.54535 1.56421 1.57929 1.58563 1.58976 1.60657 1.61084 1.61658 1.64596 1.69698 1.74210 1.74895 1.76347 1.78487 1.79909 1.80597 1.81889 1.82074 1.82526 1.82734 1.83112 1.86731 1.86890 1.87461 1.88107 1.88687 1.89180 1.90260 1.91222 1.92496 1.95624 1.96141 1.97944 1.98590 2.01369 2.01668 2.01841 2.02999 2.05475 2.05714 2.06314 2.11503 2.11949 2.12396 2.16749 2.18431 2.19406 2.21091 2.21607 2.21869 2.23801 2.26256 2.27635 2.33312 2.34195 2.37949 2.38318 2.39402 2.40002 2.41485 2.42743 2.42913 2.43341 2.47472 2.51501 2.54738 2.57870 2.60772 2.61381 2.63044 2.65129 2.67581 2.68786 2.68861 2.72178 2.72987 2.75158 2.80305 2.80790 2.82333 2.85262 2.85882 2.90426 2.91162 2.92073 2.93218 2.94551 2.95463 3.02154 3.04656 3.05788 3.06242 3.10255 3.11223 3.17319 3.19826 3.28070 3.28268 3.44744 3.50354 3.56645 3.68302 18.89412 19.19941 20.04363 56.78424 2-A. -0.0200 0.0266 3.6923 3.6924 -98.8927 -102.3458 -111.8335 1.9418 -4.3680 -9.4006 5.4646 2.0116 -7.4762 1.9418 -4.3680 -9.4006 72.8436 -12.4457 4.7692 15.8953 -16.4716 19.8345 -8.7030 -7.5892 -4.5591 41.9372 -6178.8733 -938.6373 -772.3984 -1.2394 43.3606 -28.6958 -29.8781 -166.3143 -34.6327 -1149.1575 -1172.5460 -298.8129 -102.2690 10.6145 -7.1784 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 0 299.84256999999985 AuxInfo=1/0/N:6,5,7,4,2,3,1;15,26,14,13,21,18,17,19/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;3.3,4.3,6.2/rA:29nIC3C3C3C3C3C3HHHHHC3C3CHNN2NHBHHHHCHHH/rB:;s1s2;s3;s4;s5;s2s6;s2;s4;s5;s6;s7;;;;s15;s13s14s15;s14;s13s18;s15;s13;s21;s21;s14;s15;s19;s26;s26;s26;/rC:-1.481,.0449,-.8929;-4.492,-.4652,-.6978;-3.3148,-.4225,.0508;-3.3366,-.6872,1.4212;-4.5469,-.9956,2.042;-5.7275,-1.04,1.3022;-5.6964,-.7748,-.066;-4.4732,-.2594,-1.7697;-2.4143,-.6548,2.0045;-4.5626,-1.2033,3.1143;-6.6727,-1.2824,1.7922;-6.617,-.8085,-.6529;1.8246,1.0559,-.8017;1.7513,1.8176,1.2805;1.0334,3.4167,-.5202;1.7234,3.8377,-1.2646;1.543,2.1639,-.0201;2.1571,.5918,1.3997;2.2123,.1279,.1305;.0532,3.2648,-.9963;1.6919,.9025,-2.298;1.3222,1.8479,-2.956;1.9689,-.1574,-2.8091;1.5981,2.499,2.1149;.9263,4.1192,.3156;2.5549,-1.2443,-.1386;1.6796,-1.791,-.5222;3.3581,-1.2951,-.8868;2.89,-1.6934,.8025; 0.000000 3.060084 0.000000 2.114658 1.395714 0.000000 3.055177 2.423742 1.395900 0.000000 4.369881 2.791285 2.410697 1.394749 0.000000 4.901833 2.420121 2.787181 2.419735 1.394016 0.000000 4.373215 1.394881 2.410332 2.790709 2.411214 1.393980 0.000000 3.132799 1.091595 2.163939 3.414183 3.882877 3.408672 2.159740 0.000000 3.123408 3.413993 2.163764 1.091733 2.159919 3.408635 3.882441 4.317402 0.000000 5.206857 3.883568 3.398753 2.153119 1.092294 2.160447 3.403435 4.975162 2.479374 0.000000 5.993757 3.409338 3.879106 3.409072 2.159640 1.091925 2.159538 4.309444 4.309643 2.491422 0.000000 5.211914 2.153030 3.398317 3.882977 3.403380 2.160326 1.092279 2.478845 4.974710 4.309073 2.491156 0.000000 3.457956 6.497957 5.415309 5.883622 7.272580 8.114976 7.775446 6.506074 5.363712 7.825211 9.186938 8.646277 0.000000 4.279583 6.935757 5.674202 5.672848 6.939874 8.006255 8.000170 7.236232 4.897979 7.235622 8.990970 8.981302 2.218362 0.000000 4.222670 6.755105 5.828630 6.301427 7.561288 8.300227 7.941381 6.737841 5.902404 8.115949 9.317391 8.740654 2.505744 2.512915 0.000000 4.979197 7.580752 6.727816 7.300129 8.579693 9.268057 8.818465 7.445788 6.927543 9.170588 10.298295 9.566805 2.821922 3.249460 1.098868 0.000000 3.794339 6.617625 5.503911 5.832371 7.163897 8.054440 7.813262 6.717777 5.263528 7.644619 9.091752 8.707542 1.384871 1.361916 1.441977 2.093574 0.000000 4.334969 7.051841 5.726350 5.640712 6.919273 8.052352 8.105209 7.398092 4.776854 7.163556 9.035143 9.119211 2.274264 1.296732 3.595655 4.221697 2.205561 0.000000 3.833454 6.781314 5.555085 5.755102 7.113609 8.110388 7.962537 6.961139 5.052810 7.521610 9.148505 8.913368 1.371286 2.095307 3.553797 3.993507 2.148475 1.352537 0.000000 3.568293 5.887359 5.102563 5.740468 6.967265 7.565108 7.088120 5.788507 5.518761 7.626629 8.584325 7.823109 2.838163 3.187730 1.100285 1.786021 2.093927 4.160815 3.971378 0.000000 3.574526 6.532347 5.686788 6.453304 7.833311 8.472433 7.898234 6.295837 6.147995 8.534943 9.564009 8.641278 1.509981 3.694114 3.148858 3.111935 2.608056 3.739832 2.601618 3.155989 0.000000 3.919889 6.652451 5.974754 6.876838 8.216564 8.727594 8.030689 6.279764 6.695655 8.988240 9.811388 8.682882 2.349573 4.258206 2.911606 2.642103 2.961027 4.609435 3.643730 2.731017 1.209671 0.000000 3.951573 6.804108 6.013924 6.806215 8.166498 8.770228 8.164776 6.526271 6.529244 8.879221 9.854737 8.876488 2.349965 4.546695 4.346085 4.290280 3.653493 4.279107 2.963345 4.320654 1.208889 2.112155 0.000000 4.954895 7.334003 6.077229 5.914764 7.069536 8.176183 8.287568 7.717509 5.104758 7.256691 9.100018 9.278362 3.261966 1.088113 2.846832 3.637139 2.161834 2.112190 3.152376 3.557017 4.693728 5.119887 5.607072 0.000000 4.884266 7.169505 6.219665 6.518885 7.687464 8.477255 8.243570 7.257777 6.066584 8.141795 9.439429 9.062060 3.382219 2.628504 1.097031 1.792124 2.077593 3.890108 4.197493 1.792534 4.214737 4.002295 5.398148 2.512737 0.000000 4.303476 7.111864 5.930004 6.119894 7.433179 8.409276 8.264990 7.281830 5.443680 7.825667 9.427548 9.196664 2.502812 3.469177 4.917917 5.271308 3.557244 2.428206 1.439710 5.227507 3.164970 4.361105 2.942150 4.472848 5.623746 0.000000 3.673876 6.314821 5.210110 5.491577 6.780627 7.665346 7.459648 6.462109 4.943227 7.248037 8.681962 8.355603 2.864231 4.034517 5.247657 5.677646 3.988986 3.098388 2.095726 5.332109 3.226258 4.392340 2.825247 5.036412 6.016666 1.101009 0.000000 5.021253 7.896124 6.794755 7.107444 8.435451 9.349092 9.106549 7.948704 6.487755 8.874372 10.382455 9.989745 2.808209 4.119227 5.266849 5.400070 4.001292 3.198623 2.091064 5.632714 3.097967 4.278405 2.630424 5.148127 6.055944 1.098910 1.787836 0.000000 5.000170 7.632354 6.378062 6.337620 7.571657 8.656647 8.678948 7.930250 5.537071 7.818234 9.622567 9.658360 3.356642 3.721899 5.595497 6.018911 4.167707 2.473083 2.056204 5.988909 4.217516 5.396739 4.031234 4.579078 6.154674 1.095232 1.797055 1.797660 0.000000 C10H14BIN3(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 0 299.84256999999985 AuxInfo=1/0/N:6,5,7,4,2,3,1;15,26,14,13,21,18,17,19/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;3.3,4.3,6.2/rA:29nIC3C3C3C3C3C3HHHHHC3C3CHNN2NHBHHHHCHHH/rB:;s1s2;s3;s4;s5;s2s6;s2;s4;s5;s6;s7;;;;s15;s13s14s15;s14;s13s18;s15;s13;s21;s21;s14;s15;s19;s26;s26;s26;/rC:.4134,-.707,-.2978;3.4538,-.9139,-.02;2.3909,-.0093,-.0253;2.622,1.3565,.1473;3.9269,1.8151,.3266;4.9945,.9187,.3337;4.7546,-.4435,.1602;3.2717,-1.9815,-.1565;1.7892,2.0625,.1411;4.1065,2.8841,.4607;6.0145,1.2821,.4739;5.5857,-1.1522,.1637;-3.0156,-.3099,-.0934;-2.9408,1.4498,1.2554;-2.868,-.8071,2.3581;-3.7177,-1.5038,2.3653;-2.9665,.0883,1.2321;-2.9859,1.9587,.0635;-3.0417,.8878,-.7607;-1.9365,-1.3898,2.2992;-2.9985,-1.7113,-.6553;-2.9667,-2.6504,.1065;-3.0289,-1.8665,-1.8538;-2.8939,2.0336,2.1724;-2.8707,-.2195,3.2845;-3.0259,1.0563,-2.1904;-2.0788,.6842,-2.6109;-3.8569,.5008,-2.647;-3.1301,2.1263,-2.3997; 0.8757867 0.2113752 0.2032534 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= 302 302 302 302 302 MxSgAt= 29 MxSgA2= 29. 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= 305 305 305 305 305 MxSgAt= 29 MxSgA2= 29. 1 0.7566 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 I C C C C C C H H H H H C C C H N N N H B H H H H C H H H 127 13 13 13 13 13 13 1 1 1 1 1 13 13 13 1 14 14 14 1 11 1 1 1 1 13 1 1 1 0.00011 0.00131 0.02354 -0.00113 0.00047 -0.00023 0.00247 0.00027 0.00014 0.00001 0.00001 0.00009 -0.01550 -0.00939 -0.00466 0.00203 0.03737 0.01007 0.05904 0.00117 0.11408 -0.00665 -0.00625 0.00013 0.00026 -0.00692 0.00257 0.00187 0.00012 0.10218 1.47203 26.46004 -1.26707 0.53228 -0.25552 2.77774 1.19269 0.63539 0.06624 0.04323 0.42002 -17.42284 -10.56165 -5.24425 9.05685 12.07323 3.25482 19.07554 5.24737 163.63724 -29.73519 -27.95785 0.56934 1.15422 -7.78184 11.46789 8.34830 0.54176 0.03646 0.52526 9.44160 -0.45212 0.18993 -0.09117 0.99117 0.42558 0.22672 0.02364 0.01543 0.14987 -6.21690 -3.76866 -1.87128 3.23171 4.30803 1.16140 6.80663 1.87239 58.38984 -10.61025 -9.97606 0.20315 0.41185 -2.77675 4.09203 2.97888 0.19331 0.03408 0.49102 8.82612 -0.42265 0.17755 -0.08523 0.92655 0.39784 0.21194 0.02209 0.01442 0.14010 -5.81163 -3.52299 -1.74929 3.02104 4.02719 1.08569 6.36291 1.75033 54.58351 -9.91859 -9.32574 0.18991 0.38501 -2.59574 3.82528 2.78469 0.18071 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 0.000614 0.002058 0.023879 0.001310 0.000699 0.001090 0.002360 0.001192 0.000559 0.000344 0.000390 0.000684 0.043721 -0.024568 -0.003732 -0.002690 0.203869 0.063484 0.281557 -0.002944 0.214147 -0.001237 -0.002121 -0.002277 -0.002313 -0.003329 -0.003770 -0.001816 -0.001961 0.001772 0.000788 -0.015531 0.000401 -0.000669 0.000021 -0.001453 -0.000101 0.000411 -0.000046 -0.000179 -0.000268 -0.025696 0.009278 0.001251 0.003062 -0.086935 -0.027794 -0.108216 0.000966 -0.116972 0.026104 -0.016683 -0.000372 -0.001020 0.004978 0.005740 0.001405 0.004729 -0.002386 -0.002846 -0.008348 -0.001711 -0.000030 -0.001112 -0.000907 -0.001091 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0.063928 -0.005408 0.034549 0.005763 -0.018167 -0.000160 -0.003571 -0.002902 -0.003547 -0.003673 -0.002066 0.6905 0.5594 0.4585 -0.2253 -0.4361 0.8713 -0.6873 0.7049 0.1751 -0.0071 -0.0015 0.0086 -0.761 -0.164 0.926 -0.272 -0.059 0.33 -0.254 -0.055 0.309 1 I 127 -0.3144 -0.0444 0.9483 0.5521 0.804 0.2206 0.7722 -0.5929 0.2283 -0.0034 -0.0013 0.0047 -0.452 -0.177 0.628 -0.161 -0.063 0.224 -0.151 -0.059 0.21 2 C 13 -0.2023 0.9679 0.1494 -0.3161 -0.2089 0.9254 0.9269 0.14 0.3482 -0.0166 -0.0136 0.0302 -2.224 -1.823 4.048 -0.794 -0.651 1.444 -0.742 -0.608 1.35 3 C 13 -0.2109 -0.3399 0.9165 -0.633 0.7619 0.1369 0.7449 0.5513 0.3758 -0.0025 -2.0E-4 0.0027 -0.334 -0.033 0.368 -0.119 -0.012 0.131 -0.112 -0.011 0.123 4 C 13 -0.3893 0.918 0.075 -0.3086 -0.2067 0.9284 0.8678 0.3383 0.3638 -9.0E-4 -2.0E-4 0.0011 -0.126 -0.027 0.153 -0.045 -0.01 0.055 -0.042 -0.009 0.051 5 C 13 -0.2846 -0.1734 0.9428 -0.2255 0.968 0.1099 0.9317 0.1813 0.3146 -0.0014 0.0 0.0014 -0.189 0.003 0.186 -0.067 0.001 0.066 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0.7523 0.4309 0.4983 -0.0651 -0.0556 0.1207 -8.738 -7.462 16.201 -3.118 -2.663 5.781 -2.915 -2.489 5.404 13 C 13 0.9233 0.3144 0.2207 -0.2277 0.9106 -0.3448 -0.3094 0.2681 0.9124 -0.0317 0.0134 0.0183 -4.253 1.795 2.458 -1.517 0.641 0.877 -1.419 0.599 0.82 14 C 13 0.7983 0.4283 0.4235 -0.6006 0.6183 0.507 -0.0447 -0.659 0.7508 -0.0045 -0.0025 0.007 -0.6 -0.334 0.934 -0.214 -0.119 0.333 -0.2 -0.111 0.311 15 C 13 0.7232 0.2573 0.6409 0.663 -0.5184 -0.5401 0.1933 0.8155 -0.5455 -0.0034 -0.0026 0.006 -1.825 -1.365 3.19 -0.651 -0.487 1.138 -0.609 -0.455 1.064 16 H 1 -0.3693 0.929 -0.0235 -0.2081 -0.0581 0.9764 0.9057 0.3655 0.2148 -0.1435 -0.1361 0.2796 -5.533 -5.25 10.783 -1.974 -1.873 3.848 -1.846 -1.751 3.597 17 N 14 -0.3621 -0.0417 0.9312 -0.3708 0.923 -0.1028 0.8552 0.3825 0.3497 -0.0555 -0.0508 0.1063 -2.142 -1.958 4.1 -0.764 -0.699 1.463 -0.714 -0.653 1.368 18 N 14 -0.0357 -0.4672 0.8834 -0.4639 0.7907 0.3994 0.8852 0.3956 0.245 -0.2126 -0.2028 0.4154 -8.199 -7.822 16.021 -2.925 -2.791 5.717 -2.735 -2.609 5.344 19 N 14 0.6009 0.6649 0.4437 0.7685 -0.328 -0.5493 0.2197 -0.671 0.7081 -0.0047 -0.0027 0.0074 -2.518 -1.444 3.961 -0.898 -0.515 1.414 -0.84 -0.482 1.321 20 H 1 -0.0256 0.8298 -0.5575 -0.3965 0.5035 0.7676 0.9177 0.2408 0.3161 -0.143 -0.1369 0.28 -24.49 -23.447 47.937 -8.739 -8.367 17.105 -8.169 -7.821 15.99 21 B 11 -0.2393 -0.0993 0.9658 0.9684 -0.0957 0.2302 0.0695 0.9904 0.1191 -0.0271 2.0E-4 0.0269 -14.447 0.105 14.342 -5.155 0.037 5.118 -4.819 0.035 4.784 22 H 1 -0.2986 0.8703 0.3918 0.9431 0.332 -0.0186 0.1463 -0.364 0.9199 -0.0267 -4.0E-4 0.0271 -14.251 -0.191 14.443 -5.085 -0.068 5.153 -4.754 -0.064 4.818 23 H 1 0.9087 0.3535 0.2218 -0.3369 0.9351 -0.11 -0.2463 0.0252 0.9689 -0.003 -0.0 0.003 -1.588 -0.001 1.589 -0.567 -0.0 0.567 -0.53 -0.0 0.53 24 H 1 -0.0485 0.8701 0.4905 0.9981 0.0606 -0.0087 0.0372 -0.4892 0.8714 -0.003 -0.0023 0.0053 -1.615 -1.239 2.854 -0.576 -0.442 1.019 -0.539 -0.413 0.952 25 H 1 0.8371 0.3719 0.4013 -0.4823 0.1556 0.8621 -0.2581 0.9152 -0.3096 -0.0047 -0.0021 0.0068 -0.632 -0.278 0.91 -0.225 -0.099 0.325 -0.211 -0.093 0.304 26 C 13 0.7646 0.2412 0.5977 -0.6444 0.2703 0.7153 -0.011 0.9321 -0.3622 -0.0048 -0.0023 0.0071 -2.558 -1.243 3.801 -0.913 -0.444 1.356 -0.853 -0.415 1.268 27 H 1 0.8037 0.5932 0.0467 -0.3488 0.4061 0.8447 -0.4821 0.6951 -0.5333 -0.005 -0.0023 0.0074 -2.678 -1.251 3.929 -0.956 -0.446 1.402 -0.893 -0.417 1.31 28 H 1 -7.85685844e-03 1.04543660e-02 1.45265938e+00 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 53 6 6 6 6 6 6 1 1 1 1 1 6 6 6 1 7 7 7 1 5 1 1 1 1 6 1 1 1 0.234303578 0.042734538 -0.123619840 -0.076478095 -0.006246403 0.029265059 -0.149850517 -0.035064032 0.088689869 -0.005579452 -0.004057059 0.008599484 0.000889175 0.001688338 -0.001092244 -0.000290079 -0.002001449 0.002468089 0.001030668 0.004165320 -0.004946241 -0.006507525 -0.002080067 0.004279613 -0.000039067 0.000515419 -0.001579384 0.000271028 0.000464165 -0.000597375 0.000302736 -0.000136075 -0.000028550 -0.000285545 -0.000376647 0.000470516 -0.025940421 -0.015732316 -0.033209655 0.012926617 -0.029753036 -0.002760648 0.005120164 -0.026510945 -0.018558354 0.007450179 0.012022774 -0.016383938 -0.006616606 0.048230581 0.035184377 0.003449079 -0.010595838 -0.006373372 0.011050385 -0.018252344 0.007359632 -0.019172933 -0.004043964 -0.008011886 0.038308315 0.015302757 0.011488064 -0.010577927 -0.000030514 0.000532121 -0.005557306 -0.005951322 0.001700493 0.000079959 0.010408359 0.007461008 -0.001676827 0.008864288 0.014734040 -0.010333766 0.031071589 0.008046413 -0.016100994 -0.012985998 -0.001602631 0.009885843 -0.001226126 -0.017604364 0.009939332 -0.000423991 0.016089703 0.234303578 0.037861968 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7568 0.7573 0.7573 0.7574 0.7573 0.7573 0.7573 0.7573 0.7573 0.7574 0.7574 0.7575 0.7575 0.7575 0.7575 0.7575 0.7574 0.7575 0.7574 0.7575 0.7575 0.7575 0.7575 0.7574 0.7574 0.7574 0.7574 0.7574 0.7574 0.7574 0.7574 0.7574 0.7574 0.7574 0.7574 0.7574 0.7574 0.7574 0.7574 0.7574 0.7574 0.7574 0.7574 0.7574 0.7574 0.7574 0.7574 0.7574 0.7574 0.7574 0.7574 0.7574 0.7574 0.7574 0.7574 0.7574 0.7574 0.7574 0.7574 0.7574 open 1 1 1 -875.721100894136 -875.721102967028 -0.000002072893 -875.721103143198 -0.000000176170 -875.721103149921 -0.000000006722 -875.721103150409 -0.000000000488 -875.721103150508 -0.000000000099 -875.721103150512 -0.000000000004 -875.721103151 7 0.7574 6.852083982479e+02 -4.166036053838e+03 1.506608102702e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572666568 LenY= 1572571263 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. 0.7574 (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 I C C C C C C H H H H H C C C H N N N H B H H H H C H H H 127 13 13 13 13 13 13 1 1 1 1 1 13 13 13 1 14 14 14 1 11 1 1 1 1 13 1 1 1 0.00009 -0.00044 0.02876 -0.00037 0.00163 -0.00042 0.00163 0.00022 0.00022 0.00007 0.00003 0.00007 -0.02346 -0.00904 -0.00666 0.00214 0.04743 0.00867 0.07455 0.00238 0.04742 -0.00642 -0.00640 -0.00008 0.00005 -0.00992 0.00395 0.00309 0.00016 0.07769 -0.49256 32.33590 -0.41585 1.83252 -0.47018 1.82872 0.98255 1.00071 0.30707 0.14409 0.30531 -26.37702 -10.15733 -7.48902 9.56138 15.32404 2.80071 24.08747 10.64876 68.02236 -28.71246 -28.62471 -0.37286 0.23001 -11.15721 17.65391 13.83396 0.73370 0.02772 -0.17576 11.53825 -0.14839 0.65389 -0.16777 0.65253 0.35060 0.35708 0.10957 0.05141 0.10894 -9.41198 -3.62439 -2.67227 3.41174 5.46800 0.99936 8.59501 3.79974 24.27207 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0.033 0.089 -0.114 0.03 0.084 6 C 13 -0.1923 0.9775 0.0862 -0.0805 -0.1032 0.9914 0.978 0.1837 0.0986 -0.0016 1.0E-4 0.0015 -0.217 0.01 0.207 -0.077 0.003 0.074 -0.072 0.003 0.069 7 C 13 -0.0633 -0.0912 0.9938 0.4302 0.8961 0.1096 0.9005 -0.4344 0.0175 -9.0E-4 -5.0E-4 0.0015 -0.499 -0.282 0.782 -0.178 -0.101 0.279 -0.167 -0.094 0.261 8 H 1 -0.0491 -0.1082 0.9929 -0.6768 0.7347 0.0466 0.7345 0.6698 0.1093 -0.0012 -3.0E-4 0.0015 -0.635 -0.157 0.792 -0.227 -0.056 0.283 -0.212 -0.052 0.264 9 H 1 -0.0524 -0.1273 0.9905 -0.6654 0.744 0.0604 0.7446 0.6559 0.1238 -4.0E-4 -3.0E-4 7.0E-4 -0.23 -0.145 0.374 -0.082 -0.052 0.134 -0.077 -0.048 0.125 10 H 1 -0.0762 -0.1053 0.9915 -0.2019 0.9754 0.0881 0.9764 0.1935 0.0956 -3.0E-4 -1.0E-4 4.0E-4 -0.141 -0.049 0.19 -0.05 -0.017 0.068 -0.047 -0.016 0.063 11 H 1 -0.0674 -0.0552 0.9962 0.2345 0.9696 0.0696 0.9698 -0.2383 0.0524 -4.0E-4 -3.0E-4 7.0E-4 -0.201 -0.173 0.374 -0.072 -0.062 0.134 -0.067 -0.058 0.125 12 H 1 0.0215 -0.1666 0.9858 -0.0247 0.9856 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1.35295 1.36663 1.37893 1.41323 1.46259 1.47727 1.54647 1.55346 1.55812 1.57648 1.58475 1.58562 1.59325 1.59951 1.66581 1.67108 1.72406 1.74202 1.74761 1.77713 1.78248 1.78282 1.81228 1.82468 1.82804 1.82862 1.83046 1.83801 1.86290 1.86470 1.87081 1.88016 1.89189 1.90116 1.90281 1.90820 1.93176 1.93323 1.97120 1.97551 2.00202 2.00821 2.02330 2.02620 2.05645 2.05952 2.06284 2.07043 2.09785 2.12795 2.17022 2.18513 2.18849 2.18985 2.21148 2.21502 2.21731 2.24111 2.25611 2.32821 2.34621 2.37147 2.38214 2.38310 2.38709 2.39827 2.42035 2.42293 2.44139 2.44661 2.47938 2.52595 2.56085 2.58194 2.60141 2.60462 2.63385 2.67722 2.68507 2.68697 2.70595 2.72169 2.77006 2.80473 2.80506 2.80788 2.81590 2.83719 2.86777 2.88739 2.89256 2.91784 2.94662 2.95534 3.00670 3.01457 3.02092 3.03012 3.09680 3.10859 3.18169 3.18633 3.27809 3.27989 3.42176 3.49200 3.58059 3.67602 18.87150 19.05188 19.62037 56.62315 -14.52451 -14.51646 -14.47914 -10.37760 -10.35456 -10.35256 -10.34435 -10.33952 -10.31496 -10.31469 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0.70584 0.72006 0.72237 0.72874 0.73232 0.73909 0.74264 0.74321 0.74969 0.75819 0.76081 0.76163 0.77252 0.77977 0.78221 0.79431 0.80819 0.81059 0.81666 0.82858 0.83479 0.84290 0.85648 0.86067 0.88703 0.90729 0.91198 0.91933 0.94037 0.95444 0.96565 0.97574 0.99370 1.00763 1.04063 1.07737 1.08369 1.11988 1.14503 1.16410 1.17174 1.18360 1.25286 1.25518 1.27044 1.27721 1.29457 1.31782 1.32106 1.33045 1.34706 1.35263 1.35339 1.36703 1.37905 1.41521 1.46808 1.48912 1.54753 1.55526 1.56856 1.58358 1.58688 1.58863 1.59587 1.60135 1.66696 1.67424 1.72937 1.74222 1.74798 1.77934 1.78276 1.78559 1.81253 1.82500 1.82858 1.82929 1.83066 1.84005 1.86410 1.86519 1.87111 1.88331 1.89481 1.90339 1.90799 1.90894 1.93221 1.93350 1.97648 1.98520 2.00378 2.01011 2.02620 2.02842 2.05648 2.06251 2.06296 2.07125 2.09845 2.13179 2.17039 2.18655 2.19174 2.19322 2.21315 2.21508 2.21766 2.24275 2.25645 2.33109 2.34664 2.37186 2.38312 2.38406 2.39060 2.39878 2.42071 2.42298 2.44405 2.44898 2.48023 2.52927 2.56169 2.58830 2.60415 2.60505 2.64043 2.67729 2.68541 2.68897 2.71029 2.72192 2.77157 2.80475 2.80509 2.81151 2.82089 2.84259 2.87198 2.88958 2.89338 2.92489 2.94674 2.95545 3.00805 3.01638 3.02364 3.03272 3.09708 3.11309 3.18537 3.18728 3.27925 3.28147 3.42491 3.49350 3.58338 3.67622 18.87167 19.05207 19.62016 56.62318 2-A. 3.22646223e-01 8.84991300e-01 1.04438815e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8201 2.2494 2.6546 3.5748 -100.7931 -114.2649 -102.3898 -4.3881 -5.8187 -2.2066 5.0229 -8.4490 3.4261 -4.3881 -5.8187 -2.2066 90.7660 -10.3563 2.1011 45.4963 8.7410 21.6505 -43.4472 3.6293 8.3372 12.8468 -5535.2801 -1031.5687 -732.3927 -93.0501 -29.8403 -53.1585 0.0435 -65.1774 -13.6748 -1153.2304 -1062.5475 -283.6674 -16.9503 -29.4503 -59.8918 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -875.7211032 0.757354 0. 0.750039 6.152E-9 1.932E-6 2.6886501,4.5163729,-7.205023,3.2429392,2.9418259,1.7480164 C01 [X(C10H14B1I1N3)] -0.3937588 0.6448922 1.1862229 -0.000002268 -0.000000994 0.000002374 0.000002965 -0.000001956 -0.000000482 0.000000614 0.000003460 -0.000002391 0.000001591 0.000000408 0.000002613 0.000000703 0.000000342 0.000001492 -0.000000206 0.000000589 0.000001430 -0.000001893 0.000000911 0.000005039 -0.000001361 0.000000486 0.000002080 0.000000412 0.000000149 0.000000542 0.000000626 0.000000418 0.000002555 0.000000786 0.000000682 0.000003720 -0.000000628 0.000000862 0.000002498 0.000000246 -0.000008526 -0.000002414 -0.000000289 -0.000002776 -0.000001591 0.000001223 -0.000002053 -0.000002409 -0.000000533 -0.000000507 -0.000001029 -0.000000442 0.000003576 -0.000001011 0.000001954 0.000003524 0.000001158 -0.000001021 0.000005145 -0.000002230 0.000000072 -0.000000090 -0.000000100 -0.000000738 -0.000000031 -0.000003571 -0.000001107 0.000000272 0.000000151 -0.000000453 -0.000000804 -0.000000501 0.000001211 -0.000000149 -0.000001272 0.000000024 0.000000637 -0.000000105 -0.000001092 -0.000001489 -0.000001596 -0.000000323 -0.000000503 -0.000001518 0.000000135 -0.000000967 -0.000001736 -0.000000207 -0.000000614 -0.000001695 299.84256999999985 AuxInfo=1/0/N:6,5,7,4,2,3,1;15,26,14,13,21,18,17,19/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;3.3,4.3,6.2/rA:29nIC3C3C3C3C3C3HHHHHC3C3CHNN2NHBHHHHCHHH/rB:;s1s2;s3;s4;s5;s2s6;s2;s4;s5;s6;s7;;;;s15;s13s14s15;s14;s13s18;s15;s13;s21;s21;s14;s15;s19;s26;s26;s26;/rC:-1.481,.0449,-.8929;-4.492,-.4652,-.6978;-3.3148,-.4225,.0508;-3.3366,-.6872,1.4212;-4.5469,-.9956,2.042;-5.7275,-1.04,1.3022;-5.6964,-.7748,-.066;-4.4732,-.2594,-1.7697;-2.4143,-.6548,2.0045;-4.5626,-1.2033,3.1143;-6.6727,-1.2824,1.7922;-6.617,-.8085,-.6529;1.8246,1.0559,-.8017;1.7513,1.8177,1.2805;1.0334,3.4167,-.5202;1.7234,3.8377,-1.2646;1.543,2.1639,-.0201;2.1571,.5918,1.3997;2.2123,.1279,.1305;.0532,3.2648,-.9963;1.6919,.9025,-2.298;1.3222,1.8479,-2.956;1.9689,-.1574,-2.8091;1.5981,2.499,2.1149;.9263,4.1192,.3156;2.5549,-1.2443,-.1386;1.6796,-1.791,-.5222;3.3581,-1.2951,-.8868;2.89,-1.6934,.8025; Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 81 C1[X(C10H14BIN3)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVPFreq 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 0 299.84256999999985 AuxInfo=1/0/N:6,5,7,4,2,3,1;15,26,14,13,21,18,17,19/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;3.3,4.3,6.2/rA:29nIC3C3C3C3C3C3HHHHHC3C3CHNN2NHBHHHHCHHH/rB:;s1s2;s3;s4;s5;s2s6;s2;s4;s5;s6;s7;;;;s15;s13s14s15;s14;s13s18;s15;s13;s21;s21;s14;s15;s19;s26;s26;s26;/rC:-1.481,.0449,-.8929;-4.492,-.4652,-.6978;-3.3148,-.4225,.0508;-3.3366,-.6872,1.4212;-4.5469,-.9956,2.042;-5.7275,-1.04,1.3022;-5.6964,-.7748,-.066;-4.4732,-.2594,-1.7697;-2.4143,-.6548,2.0045;-4.5626,-1.2033,3.1143;-6.6727,-1.2824,1.7922;-6.617,-.8085,-.6529;1.8246,1.0559,-.8017;1.7513,1.8176,1.2805;1.0334,3.4167,-.5202;1.7234,3.8377,-1.2646;1.543,2.1639,-.0201;2.1571,.5918,1.3997;2.2123,.1279,.1305;.0532,3.2648,-.9963;1.6919,.9025,-2.298;1.3222,1.8479,-2.956;1.9689,-.1574,-2.8091;1.5981,2.499,2.1149;.9263,4.1192,.3156;2.5549,-1.2443,-.1386;1.6796,-1.791,-.5222;3.3581,-1.2951,-.8868;2.89,-1.6934,.8025; 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 29 127 12 12 12 12 12 12 1 1 1 1 1 12 12 12 1 14 14 14 1 11 1 1 1 1 12 1 1 1 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 14.0030740 14.0030740 14.0030740 1.0078250 11.0093053 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 5 0 0 0 0 0 0 1 1 1 1 1 0 0 0 1 2 2 2 1 3 1 1 1 1 0 1 1 1 5830.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 4.5500000 4.5500000 4.5500000 1.0000000 2.7500000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "1tay_PhI_add1.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 1 1 1 2 2 2 3 4 4 5 5 6 6 7 13 13 13 14 14 14 15 15 15 15 18 19 21 21 26 26 26 2 3 21 3 7 8 4 5 9 6 10 7 11 12 17 19 21 17 18 24 16 17 20 25 19 26 22 23 27 28 29 3.0601 2.1147 3.5745 1.3957 1.3949 1.0916 1.3959 1.3947 1.0917 1.394 1.0923 1.394 1.0919 1.0923 1.3849 1.3713 1.51 1.3619 1.2967 1.0881 1.0989 1.442 1.1003 1.097 1.3525 1.4397 1.2097 1.2089 1.101 1.0989 1.0952 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 1 1 3 3 7 1 2 3 3 5 4 4 6 5 5 7 2 2 6 17 17 19 17 17 18 16 16 16 17 17 20 13 13 14 14 13 13 18 1 1 1 13 13 22 19 19 19 27 27 28 1 2 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 13 13 13 14 14 14 15 15 15 15 15 15 17 17 17 18 19 19 19 21 21 21 21 21 21 26 26 26 26 26 26 21 7 8 7 8 8 4 4 5 9 9 6 10 10 7 11 11 6 12 12 19 21 21 18 24 24 17 20 25 20 25 25 14 15 15 19 18 26 26 13 22 23 22 23 23 27 28 29 28 29 29 176.5586 156.2713 83.6296 119.477 120.4239 120.0991 119.5744 120.5055 119.5029 120.3808 120.1163 120.3786 119.4373 120.1841 119.7324 120.137 120.1306 120.4037 119.4192 120.1771 102.4319 128.5092 129.0318 112.088 123.4737 124.4373 110.2378 108.6112 109.397 110.1791 109.0687 109.3297 107.7253 124.8386 127.3089 104.5197 113.2201 125.8209 120.7983 73.3123 97.4746 99.1632 119.1087 119.1965 121.6914 110.4388 110.1919 107.6403 108.7176 109.818 110.0294 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A52 A53 2 2 1 1 21 21 9 9 -1 -2 200.1428 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.9445 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 7 7 7 8 8 8 21 3 3 3 7 8 1 1 3 3 8 8 1 1 2 2 3 3 9 9 4 4 10 10 5 5 11 11 19 19 21 21 17 17 21 21 17 17 17 19 19 19 18 18 24 24 17 24 16 16 20 20 25 25 14 14 13 13 13 18 18 18 2 2 2 2 2 2 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 19 19 19 19 19 19 21 21 21 21 21 21 3 21 21 21 3 3 7 7 7 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 17 17 17 17 19 19 19 19 21 21 21 21 21 21 17 17 17 17 18 18 17 17 17 17 17 17 19 19 26 26 26 26 26 26 13 22 23 13 22 23 4 13 22 23 4 4 6 12 6 12 6 12 5 9 5 9 6 10 6 10 7 11 7 11 2 12 2 12 14 15 14 15 18 26 18 26 1 22 23 1 22 23 13 15 13 15 19 19 13 14 13 14 13 14 13 26 27 28 29 27 28 29 -12.4227 -131.7725 106.1269 164.4716 45.1218 -76.9789 -24.7288 7.9482 -110.2731 125.819 0.0304 -179.9122 0.0085 -179.9489 -0.0099 -179.9673 179.9329 -0.0245 -179.9848 -0.0587 -0.0274 179.8988 0.0039 179.9529 -179.9225 0.0266 0.0164 179.9675 -179.9323 0.0188 -0.0133 179.9438 -179.9644 -0.0074 -1.1566 -177.3057 177.0652 0.9161 1.2042 176.5974 -177.0046 -1.6114 -87.5888 1.7536 -178.9025 90.1755 179.5179 -1.1382 0.8024 176.8284 -179.5386 -3.5126 -0.0478 -179.7029 -58.6132 126.0001 61.2467 -114.14 -178.7426 5.8707 -0.7585 -176.4103 -64.2519 55.8769 175.8691 110.8186 -129.0526 -9.0603 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00001 0.00017 0.00075 0.00113 0.00152 0.00232 0.00541 0.00600 0.00698 0.00817 0.01156 0.01285 0.01597 0.01839 0.01980 0.02147 0.02241 0.02279 0.02541 0.02674 0.02983 0.03263 0.03981 0.04106 0.04629 0.05143 0.05202 0.05449 0.05939 0.05941 0.05968 0.06022 0.07647 0.10977 0.11363 0.11441 0.12170 0.12282 0.13379 0.13439 0.14147 0.14383 0.16352 0.16978 0.17750 0.17863 0.17998 0.19352 0.19381 0.20286 0.20456 0.23734 0.23945 0.25429 0.26564 0.27841 0.31104 0.33663 0.34194 0.34494 0.34694 0.35385 0.35419 0.36024 0.36287 0.36362 0.36519 0.36542 0.36666 0.37914 0.39443 0.39547 0.40950 0.42390 0.42895 0.47238 0.47725 0.49395 0.49827 0.52535 0.63039 Angle between quadratic step and forces= 77.93 degrees. 1 2 0.00074386 0.00000023 0.00000016 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 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 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 5.78272 3.99612 6.75488 2.63752 2.63594 2.06282 2.63787 2.63569 2.06308 2.63431 2.06414 2.63424 2.06344 2.06411 2.61703 2.59136 2.85345 2.57365 2.45047 2.05624 2.07656 2.72494 2.07924 2.07309 2.55592 2.72066 2.28595 2.28447 2.08061 2.07664 2.06969 3.08153 2.72745 1.45961 2.08527 2.10179 2.09612 2.08697 2.10322 2.08572 2.10104 2.09642 2.10100 2.08457 2.09761 2.08972 2.09679 2.09667 2.10144 2.08426 2.09749 1.78777 2.24291 2.25203 1.95630 2.15502 2.17184 1.92401 1.89562 1.90934 1.92299 1.90361 1.90816 1.88016 2.17884 2.22196 1.82421 1.97606 2.19599 2.10833 1.27954 1.70125 1.73072 2.07884 2.08037 2.12392 1.92752 1.92321 1.87868 1.89748 1.91669 1.92037 3.49315 3.17553 -0.21682 -2.29986 1.85226 2.87057 0.78752 -1.34353 -0.43160 0.13872 -1.92463 2.19596 0.00053 -3.14006 0.00015 -3.14070 -0.00017 -3.14102 3.14042 -0.00043 -3.14133 -0.00102 -0.00048 3.13983 0.00007 3.14077 -3.14024 0.00046 0.00029 3.14103 -3.14041 0.00033 -0.00023 3.14061 -3.14097 -0.00013 -0.02019 -3.09457 3.09037 0.01599 0.02102 3.08221 -3.08931 -0.02812 -1.52871 0.03061 -3.12244 1.57386 3.13318 -0.01986 0.01401 3.08624 -3.13354 -0.06131 -0.00083 -3.13641 -1.02299 2.19912 1.06896 -1.99212 -3.11965 0.10246 -0.01324 -3.07894 -1.12141 0.97524 3.06950 1.93415 -2.25239 -0.15813 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00082 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00037 -0.00002 0.00002 -0.00000 0.00001 -0.00000 -0.00003 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00026 0.00004 0.00021 -0.00002 -0.00001 0.00002 -0.00002 0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00033 0.00024 -0.00012 -0.00014 -0.00021 -0.00059 -0.00061 -0.00068 -0.00058 -0.00012 -0.00010 -0.00019 0.00003 -0.00000 -0.00007 -0.00006 -0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 0.00004 -0.00001 0.00003 -0.00004 0.00001 0.00005 -0.00005 -0.00006 0.00007 -0.00003 -0.00003 0.00001 -0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00004 0.00003 0.00005 0.00002 0.00004 0.00002 -0.00002 0.00048 0.00048 0.00049 0.00053 0.00052 0.00053 0.00001 -0.00003 0.00082 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00037 -0.00002 0.00002 -0.00000 0.00001 -0.00000 -0.00003 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00026 0.00004 0.00021 -0.00002 -0.00001 0.00002 -0.00002 0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00033 0.00024 -0.00012 -0.00014 -0.00021 -0.00059 -0.00061 -0.00068 -0.00058 -0.00012 -0.00010 -0.00019 0.00003 -0.00000 -0.00007 -0.00006 -0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 0.00004 -0.00001 0.00003 -0.00004 0.00001 0.00005 -0.00005 -0.00006 0.00007 -0.00003 -0.00003 0.00001 -0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00004 0.00003 0.00005 0.00002 0.00004 0.00002 -0.00002 0.00048 0.00048 0.00049 0.00053 0.00052 0.00053 5.78273 3.99610 6.75570 2.63751 2.63595 2.06281 2.63788 2.63569 2.06308 2.63431 2.06414 2.63424 2.06344 2.06411 2.61704 2.59135 2.85345 2.57365 2.45047 2.05624 2.07656 2.72494 2.07924 2.07309 2.55593 2.72066 2.28595 2.28447 2.08060 2.07665 2.06969 3.08116 2.72743 1.45964 2.08526 2.10180 2.09612 2.08694 2.10322 2.08572 2.10104 2.09643 2.10100 2.08458 2.09760 2.08972 2.09678 2.09668 2.10144 2.08425 2.09749 1.78777 2.24290 2.25204 1.95631 2.15502 2.17184 1.92401 1.89563 1.90934 1.92299 1.90361 1.90815 1.88016 2.17885 2.22195 1.82421 1.97607 2.19597 2.10834 1.27928 1.70129 1.73094 2.07882 2.08036 2.12394 1.92751 1.92324 1.87868 1.89747 1.91669 1.92037 3.49282 3.17577 -0.21694 -2.30000 1.85206 2.86998 0.78692 -1.34421 -0.43218 0.13860 -1.92473 2.19577 0.00056 -3.14006 0.00008 -3.14076 -0.00020 -3.14105 3.14042 -0.00042 -3.14133 -0.00103 -0.00049 3.13981 0.00006 3.14077 -3.14025 0.00046 0.00030 3.14104 -3.14041 0.00033 -0.00022 3.14062 -3.14096 -0.00012 -0.02019 -3.09455 3.09039 0.01603 0.02100 3.08223 -3.08935 -0.02812 -1.52867 0.03055 -3.12250 1.57393 3.13315 -0.01990 0.01402 3.08624 -3.13353 -0.06132 -0.00086 -3.13642 -1.02297 2.19916 1.06899 -1.99207 -3.11963 0.10250 -0.01322 -3.07896 -1.12092 0.97571 3.06998 1.93468 -2.25187 -0.15760 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.002818 0.000744 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.281348e-09 Optimization completed on the basis of negligible forces. -- 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 1 1 1 2 2 2 3 4 4 5 5 6 6 7 13 13 13 14 14 14 15 15 15 15 18 19 21 21 26 26 26 2 3 21 3 7 8 4 5 9 6 10 7 11 12 17 19 21 17 18 24 16 17 20 25 19 26 22 23 27 28 29 3.0601 2.1147 3.5745 1.3957 1.3949 1.0916 1.3959 1.3947 1.0917 1.394 1.0923 1.394 1.0919 1.0923 1.3849 1.3713 1.51 1.3619 1.2967 1.0881 1.0989 1.442 1.1003 1.097 1.3525 1.4397 1.2097 1.2089 1.101 1.0989 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 1 3 3 7 1 2 3 3 5 4 4 6 5 5 7 2 2 6 17 17 19 17 17 18 16 16 16 17 17 20 13 13 14 14 13 13 18 1 1 1 13 13 22 19 19 19 27 27 28 1 2 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 13 13 13 14 14 14 15 15 15 15 15 15 17 17 17 18 19 19 19 21 21 21 21 21 21 26 26 26 26 26 26 21 7 8 7 8 8 4 4 5 9 9 6 10 10 7 11 11 6 12 12 19 21 21 18 24 24 17 20 25 20 25 25 14 15 15 19 18 26 26 13 22 23 22 23 23 27 28 29 28 29 29 176.5586 156.2713 83.6296 119.477 120.4239 120.0991 119.5744 120.5055 119.5029 120.3808 120.1163 120.3786 119.4373 120.1841 119.7324 120.137 120.1306 120.4037 119.4192 120.1771 102.4319 128.5092 129.0318 112.088 123.4737 124.4373 110.2378 108.6112 109.397 110.1791 109.0687 109.3297 107.7253 124.8386 127.3089 104.5197 113.2201 125.8209 120.7983 73.3123 97.4746 99.1632 119.1087 119.1965 121.6914 110.4388 110.1919 107.6403 108.7176 109.818 110.0294 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A52 2 1 21 9 -1 200.1428 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 7 7 7 8 8 8 21 3 3 3 7 8 1 1 3 3 8 8 1 1 2 2 3 3 9 9 4 4 10 10 5 5 11 11 19 19 21 21 17 17 21 21 17 17 17 19 19 19 18 18 24 24 17 24 16 16 20 20 25 25 14 14 13 13 13 18 18 2 2 2 2 2 2 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 19 19 19 19 19 21 21 21 21 21 21 3 21 21 21 3 3 7 7 7 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 17 17 17 17 19 19 19 19 21 21 21 21 21 21 17 17 17 17 18 18 17 17 17 17 17 17 19 19 26 26 26 26 26 13 22 23 13 22 23 4 13 22 23 4 4 6 12 6 12 6 12 5 9 5 9 6 10 6 10 7 11 7 11 2 12 2 12 14 15 14 15 18 26 18 26 1 22 23 1 22 23 13 15 13 15 19 19 13 14 13 14 13 14 13 26 27 28 29 27 28 -12.4227 -131.7725 106.1269 164.4716 45.1218 -76.9789 -24.7288 7.9482 -110.2731 125.819 0.0304 -179.9122 0.0085 -179.9489 -0.0099 -179.9673 179.9329 -0.0245 -179.9848 -0.0587 -0.0274 179.8988 0.0039 179.9529 -179.9225 0.0266 0.0164 179.9675 -179.9323 0.0188 -0.0133 179.9438 -179.9644 -0.0074 -1.1566 -177.3057 177.0652 0.9161 1.2042 176.5974 -177.0046 -1.6114 -87.5888 1.7536 -178.9025 90.1755 179.5179 -1.1382 0.8024 176.8284 -179.5386 -3.5126 -0.0478 -179.7029 -58.6132 126.0001 61.2467 -114.14 -178.7426 5.8707 -0.7585 -176.4103 -64.2519 55.8769 175.8691 110.8186 -129.0526 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 292 A 292 515 308 63 62 1098.5175284634 29 29 29 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 -0.0190787257 0.000000 3.060084 0.000000 2.114658 1.395714 0.000000 3.055177 2.423742 1.395900 0.000000 4.369881 2.791285 2.410697 1.394749 0.000000 4.901833 2.420121 2.787181 2.419735 1.394016 0.000000 4.373215 1.394881 2.410332 2.790709 2.411214 1.393980 0.000000 3.132799 1.091595 2.163939 3.414183 3.882877 3.408672 2.159740 0.000000 3.123408 3.413993 2.163764 1.091733 2.159919 3.408635 3.882441 4.317402 0.000000 5.206857 3.883568 3.398753 2.153119 1.092294 2.160447 3.403435 4.975162 2.479374 0.000000 5.993757 3.409338 3.879106 3.409072 2.159640 1.091925 2.159538 4.309444 4.309643 2.491422 0.000000 5.211914 2.153030 3.398317 3.882977 3.403380 2.160326 1.092279 2.478845 4.974710 4.309073 2.491156 0.000000 3.457956 6.497957 5.415309 5.883622 7.272580 8.114976 7.775446 6.506074 5.363712 7.825211 9.186938 8.646277 0.000000 4.279583 6.935757 5.674202 5.672848 6.939874 8.006255 8.000170 7.236232 4.897979 7.235622 8.990970 8.981302 2.218362 0.000000 4.222670 6.755105 5.828630 6.301427 7.561288 8.300227 7.941381 6.737841 5.902404 8.115949 9.317391 8.740654 2.505744 2.512915 0.000000 4.979197 7.580752 6.727816 7.300129 8.579693 9.268057 8.818465 7.445788 6.927543 9.170588 10.298295 9.566805 2.821922 3.249460 1.098868 0.000000 3.794339 6.617625 5.503911 5.832371 7.163897 8.054440 7.813262 6.717777 5.263528 7.644619 9.091752 8.707542 1.384871 1.361916 1.441977 2.093574 0.000000 4.334969 7.051841 5.726350 5.640712 6.919273 8.052352 8.105209 7.398092 4.776854 7.163556 9.035143 9.119211 2.274264 1.296732 3.595655 4.221697 2.205561 0.000000 3.833454 6.781314 5.555085 5.755102 7.113609 8.110388 7.962537 6.961139 5.052810 7.521610 9.148505 8.913368 1.371286 2.095307 3.553797 3.993507 2.148475 1.352537 0.000000 3.568293 5.887359 5.102563 5.740468 6.967265 7.565108 7.088120 5.788507 5.518761 7.626629 8.584325 7.823109 2.838163 3.187730 1.100285 1.786021 2.093927 4.160815 3.971378 0.000000 3.574526 6.532347 5.686788 6.453304 7.833311 8.472433 7.898234 6.295837 6.147995 8.534943 9.564009 8.641278 1.509981 3.694114 3.148858 3.111935 2.608056 3.739832 2.601618 3.155989 0.000000 3.919889 6.652451 5.974754 6.876838 8.216564 8.727594 8.030689 6.279764 6.695655 8.988240 9.811388 8.682882 2.349573 4.258206 2.911606 2.642103 2.961027 4.609435 3.643730 2.731017 1.209671 0.000000 3.951573 6.804108 6.013924 6.806215 8.166498 8.770228 8.164776 6.526271 6.529244 8.879221 9.854737 8.876488 2.349965 4.546695 4.346085 4.290280 3.653493 4.279107 2.963345 4.320654 1.208889 2.112155 0.000000 4.954895 7.334003 6.077229 5.914764 7.069536 8.176183 8.287568 7.717509 5.104758 7.256691 9.100018 9.278362 3.261966 1.088113 2.846832 3.637139 2.161834 2.112190 3.152376 3.557017 4.693728 5.119887 5.607072 0.000000 4.884266 7.169505 6.219665 6.518885 7.687464 8.477255 8.243570 7.257777 6.066584 8.141795 9.439429 9.062060 3.382219 2.628504 1.097031 1.792124 2.077593 3.890108 4.197493 1.792534 4.214737 4.002295 5.398148 2.512737 0.000000 4.303476 7.111864 5.930004 6.119894 7.433179 8.409276 8.264990 7.281830 5.443680 7.825667 9.427548 9.196664 2.502812 3.469177 4.917917 5.271308 3.557244 2.428206 1.439710 5.227507 3.164970 4.361105 2.942150 4.472848 5.623746 0.000000 3.673876 6.314821 5.210110 5.491577 6.780627 7.665346 7.459648 6.462109 4.943227 7.248037 8.681962 8.355603 2.864231 4.034517 5.247657 5.677646 3.988986 3.098388 2.095726 5.332109 3.226258 4.392340 2.825247 5.036412 6.016666 1.101009 0.000000 5.021253 7.896124 6.794755 7.107444 8.435451 9.349092 9.106549 7.948704 6.487755 8.874372 10.382455 9.989745 2.808209 4.119227 5.266849 5.400070 4.001292 3.198623 2.091064 5.632714 3.097967 4.278405 2.630424 5.148127 6.055944 1.098910 1.787836 0.000000 5.000170 7.632354 6.378062 6.337620 7.571657 8.656647 8.678948 7.930250 5.537071 7.818234 9.622567 9.658360 3.356642 3.721899 5.595497 6.018911 4.167707 2.473083 2.056204 5.988909 4.217516 5.396739 4.031234 4.579078 6.154674 1.095232 1.797055 1.797660 0.000000 C10H14BIN3(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 0 299.84256999999985 AuxInfo=1/0/N:6,5,7,4,2,3,1;15,26,14,13,21,18,17,19/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;3.3,4.3,6.2/rA:29nIC3C3C3C3C3C3HHHHHC3C3CHNN2NHBHHHHCHHH/rB:;s1s2;s3;s4;s5;s2s6;s2;s4;s5;s6;s7;;;;s15;s13s14s15;s14;s13s18;s15;s13;s21;s21;s14;s15;s19;s26;s26;s26;/rC:.4134,-.707,-.2978;3.4538,-.9139,-.02;2.3909,-.0093,-.0253;2.622,1.3565,.1473;3.9269,1.8151,.3266;4.9945,.9187,.3337;4.7546,-.4435,.1602;3.2717,-1.9815,-.1565;1.7892,2.0625,.1411;4.1065,2.8841,.4607;6.0145,1.2821,.4739;5.5857,-1.1522,.1637;-3.0156,-.3099,-.0934;-2.9408,1.4498,1.2554;-2.868,-.8071,2.3581;-3.7177,-1.5038,2.3653;-2.9665,.0883,1.2321;-2.9859,1.9587,.0635;-3.0417,.8878,-.7607;-1.9365,-1.3898,2.2992;-2.9985,-1.7113,-.6553;-2.9667,-2.6504,.1065;-3.0289,-1.8665,-1.8538;-2.8939,2.0336,2.1724;-2.8707,-.2195,3.2845;-3.0259,1.0563,-2.1904;-2.0788,.6842,-2.6109;-3.8569,.5008,-2.647;-3.1301,2.1263,-2.3997; 0.8757867 0.2113752 0.2032534 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= 305 305 305 305 305 MxSgAt= 29 MxSgA2= 29. 1 open 1 1 1 -875.721103150521 -875.721103151 1 0.7574 6.852083978250e+02 -4.166036055895e+03 1.506608105181e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572666568 LenY= 1572571263 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. 0.7574 Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8748 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= 87 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= 87 NMatS0= 87 NMatT0= 0 NMatD0= 87 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 3.19D-14 1.11D-09 XBig12= 2.02D+02 5.56D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 3.19D-14 1.11D-09 XBig12= 2.34D+01 1.35D+00. 87 vectors produced by pass 2 Test12= 3.19D-14 1.11D-09 XBig12= 5.73D-01 1.63D-01. 87 vectors produced by pass 3 Test12= 3.19D-14 1.11D-09 XBig12= 1.59D-02 2.59D-02. 87 vectors produced by pass 4 Test12= 3.19D-14 1.11D-09 XBig12= 1.41D-04 1.42D-03. 87 vectors produced by pass 5 Test12= 3.19D-14 1.11D-09 XBig12= 1.45D-06 1.99D-04. 87 vectors produced by pass 6 Test12= 3.19D-14 1.11D-09 XBig12= 1.35D-08 1.09D-05. 54 vectors produced by pass 7 Test12= 3.19D-14 1.11D-09 XBig12= 1.18D-10 1.35D-06. 10 vectors produced by pass 8 Test12= 3.19D-14 1.11D-09 XBig12= 1.03D-12 1.07D-07. 3 vectors produced by pass 9 Test12= 3.19D-14 1.11D-09 XBig12= 9.35D-15 7.07D-09. 2 vectors produced by pass 10 Test12= 3.19D-14 1.11D-09 XBig12= 1.10D-16 1.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 678 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.317 11.875 175.580 8.962 9.348 130.306 205.056 8.248 207.925 9.252 9.102 149.018 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 I C C C C C C H H H H H C C C H N N N H B H H H H C H H H 127 13 13 13 13 13 13 1 1 1 1 1 13 13 13 1 14 14 14 1 11 1 1 1 1 13 1 1 1 0.00009 -0.00044 0.02876 -0.00037 0.00163 -0.00042 0.00163 0.00022 0.00022 0.00007 0.00003 0.00007 -0.02346 -0.00904 -0.00666 0.00214 0.04743 0.00867 0.07455 0.00238 0.04742 -0.00642 -0.00640 -0.00008 0.00005 -0.00992 0.00395 0.00309 0.00016 0.07769 -0.49260 32.33610 -0.41589 1.83254 -0.47020 1.82874 0.98256 1.00072 0.30707 0.14409 0.30531 -26.37702 -10.15730 -7.48902 9.56137 15.32403 2.80070 24.08744 10.64876 68.02237 -28.71247 -28.62472 -0.37286 0.23001 -11.15719 17.65388 13.83397 0.73369 0.02772 -0.17577 11.53832 -0.14840 0.65390 -0.16778 0.65254 0.35060 0.35708 0.10957 0.05142 0.10894 -9.41198 -3.62438 -2.67227 3.41173 5.46800 0.99936 8.59500 3.79974 24.27207 -10.24532 -10.21401 -0.13305 0.08207 -3.98116 6.29934 4.93631 0.26180 0.02591 -0.16431 10.78616 -0.13872 0.61127 -0.15684 0.61000 0.32775 0.33380 0.10243 0.04806 0.10184 -8.79843 -3.38811 -2.49807 3.18933 5.11155 0.93421 8.03470 3.55204 22.68982 -9.57745 -9.54818 -0.12437 0.07672 -3.72164 5.88870 4.61452 0.24473 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 -0.002495 0.003647 0.028714 0.001048 0.001081 0.001749 0.001420 0.001087 0.000663 0.000268 0.000333 0.000640 0.123245 -0.020009 -0.005099 -0.003868 0.344023 0.109724 0.534457 -0.003206 0.248981 0.000368 0.000167 -0.003313 -0.002791 -0.006601 -0.003803 -0.004102 -0.003675 0.001068 0.000626 -0.014854 0.003265 -0.001118 0.000716 -0.001493 -0.000156 0.000493 0.000145 -0.000077 -0.000267 -0.055166 0.010742 -0.001932 -0.001752 -0.175819 -0.055077 -0.263167 -0.002115 -0.121245 0.010202 -0.020745 0.000888 -0.003225 -0.000629 -0.001277 -0.001799 0.000786 0.001427 -0.004273 -0.013861 -0.004313 0.000037 -0.002466 0.000074 -0.000930 -0.001157 -0.000412 -0.000257 -0.000373 -0.068078 0.009267 0.007031 0.005620 -0.168204 -0.054647 -0.271290 0.005321 -0.127736 -0.010569 0.020578 0.002425 0.006016 0.007230 0.005080 0.005901 0.002888 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 -0.003515 -0.002042 0.017338 0.001625 0.001231 0.000253 0.000583 -0.000783 0.000870 0.000474 0.000083 -0.000237 0.005024 0.002767 0.000009 0.001003 -0.000289 -0.000228 -0.013786 -0.001400 0.009785 -0.000469 0.000899 0.000222 -0.000036 -0.000095 0.000883 -0.000923 -0.000254 -0.001176 0.000518 0.006100 0.000672 0.000204 0.000430 0.000170 0.000057 0.000186 0.000098 0.000055 0.000056 -0.003325 0.000849 0.000377 -0.002199 -0.030301 -0.001801 -0.015030 0.003213 -0.008634 0.000200 0.000561 0.000247 0.000366 0.000123 -0.003493 0.003426 0.000295 -0.000354 0.000337 0.001683 0.001016 -0.000014 0.000381 -0.000116 0.000022 0.000226 0.000099 0.000026 -0.000010 0.002146 0.001746 -0.002161 -0.002884 0.003293 -0.001972 -0.001732 -0.002261 0.002318 -0.021722 0.011371 0.002370 -0.000235 -0.004246 -0.003355 -0.002876 -0.005778 0.841 0.5082 0.1854 -0.0594 -0.254 0.9654 -0.5377 0.8229 0.1834 -0.0049 0.0016 0.0033 -0.524 0.171 0.353 -0.187 0.061 0.126 -0.175 0.057 0.118 1 I 127 -0.0907 -0.1041 0.9904 0.4387 0.8886 0.1336 0.894 -0.4466 0.0349 -0.0044 -3.0E-4 0.0047 -0.584 -0.045 0.629 -0.209 -0.016 0.224 -0.195 -0.015 0.21 2 C 13 -0.3362 0.9395 0.0664 -0.0974 -0.1048 0.9897 0.9367 0.3263 0.1267 -0.0209 -0.0146 0.0356 -2.81 -1.964 4.774 -1.003 -0.701 1.704 -0.937 -0.655 1.593 3 C 13 -0.0875 -0.1114 0.9899 0.8803 -0.4737 0.0244 0.4662 0.8736 0.1395 -0.0045 2.0E-4 0.0043 -0.602 0.026 0.576 -0.215 0.009 0.206 -0.201 0.009 0.192 4 C 13 -0.4106 0.91 0.0566 -0.0781 -0.0969 0.9922 0.9084 0.403 0.1109 -0.0017 0.0 0.0017 -0.225 0.003 0.222 -0.08 0.001 0.079 -0.075 0.001 0.074 5 C 13 -0.0926 -0.1083 0.9898 -0.2599 0.9622 0.0809 0.9612 0.2498 0.1173 -0.0025 7.0E-4 0.0019 -0.342 0.091 0.251 -0.122 0.033 0.089 -0.114 0.03 0.084 6 C 13 -0.1923 0.9775 0.0862 -0.0805 -0.1032 0.9914 0.978 0.1837 0.0986 -0.0016 1.0E-4 0.0015 -0.217 0.01 0.207 -0.077 0.003 0.074 -0.072 0.003 0.069 7 C 13 -0.0633 -0.0912 0.9938 0.4302 0.8961 0.1096 0.9005 -0.4344 0.0175 -9.0E-4 -5.0E-4 0.0015 -0.499 -0.282 0.782 -0.178 -0.101 0.279 -0.167 -0.094 0.261 8 H 1 -0.0491 -0.1082 0.9929 -0.6768 0.7347 0.0466 0.7345 0.6698 0.1093 -0.0012 -3.0E-4 0.0015 -0.635 -0.157 0.792 -0.227 -0.056 0.283 -0.212 -0.052 0.264 9 H 1 -0.0524 -0.1273 0.9905 -0.6654 0.744 0.0604 0.7446 0.6559 0.1238 -4.0E-4 -3.0E-4 7.0E-4 -0.23 -0.145 0.374 -0.082 -0.052 0.134 -0.077 -0.048 0.125 10 H 1 -0.0762 -0.1053 0.9915 -0.2019 0.9754 0.0881 0.9764 0.1934 0.0956 -3.0E-4 -1.0E-4 4.0E-4 -0.141 -0.049 0.19 -0.05 -0.017 0.068 -0.047 -0.016 0.063 11 H 1 -0.0674 -0.0552 0.9962 0.2345 0.9696 0.0696 0.9698 -0.2383 0.0524 -4.0E-4 -3.0E-4 7.0E-4 -0.201 -0.173 0.374 -0.072 -0.062 0.134 -0.067 -0.058 0.125 12 H 1 0.0215 -0.1666 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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)|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) 0 2-A -875.7211032 0.757354 0. 0.750039 2.846E-9 1.926E-6 0.2305433 0.2470906 -875.4740126 -875.4730684 -875.5423045 2.68865,4.5163777,-7.2050277,3.2429468,2.9418285,1.7480191 C01 [X(C10H14B1I1N3)] -0.3937587 0.6448936 1.1862224 0.2554467 0.0959261 -0.0002401 0.0818481 -0.0404074 0.0052221 -0.1011429 -0.0293458 -0.0835963 -0.3865296 -0.0699997 0.0404506 -0.1026102 -0.0924228 0.0004743 0.2844994 0.0546618 -0.0354968 0.6025997 0.1763042 -0.297676 0.1680147 -0.057829 -0.0853942 -0.364185 -0.1057556 0.1202417 -0.3480237 -0.1038676 0.2075144 -0.0621808 -0.0913517 0.0415791 0.0919755 0.0244012 -0.1195209 0.0017058 0.0253773 -0.0333298 0.0030584 -0.0974736 -0.0422465 0.0750468 -0.0208892 0.0843893 -0.0095272 0.0211231 -0.0420287 0.0233613 -0.10898 -0.0194888 -0.0297204 -0.0153731 -0.0497895 0.0378086 0.0023355 0.0968265 0.0289222 -0.09998 -0.0088198 -0.0240639 -0.0318139 0.0198295 0.1029337 -0.0041971 0.025651 0.0002604 0.1069652 0.0289287 -0.0089169 0.022044 -0.0160804 0.0147882 0.0010045 -0.0657871 -0.0057938 0.1065332 -0.0057166 -0.0430435 -0.0008721 0.0679532 0.0364002 -0.0169068 0.0089451 -0.0182598 0.1080339 0.0376881 0.0284874 0.0432981 -0.0739482 -0.0486791 -0.0394063 0.061283 -0.0390057 0.1103268 0.0239474 0.0642153 0.024977 0.0456542 -0.0730352 -0.0230864 -0.0527719 -0.0201771 0.1143553 0.0093747 -0.0531406 0.0100135 0.0270122 0.0071666 -0.0719469 0.1580253 -0.0635225 0.2453101 0.0292969 0.4729986 0.221781 0.7282206 0.0703701 -0.099627 0.0614304 -0.0161171 0.3127748 -0.031074 0.1588508 -0.3871841 0.4362073 0.221376 -0.1298818 -0.0072806 -0.0457853 0.5899787 -0.0056709 0.0279992 -0.1685938 0.1253959 -0.0150614 -0.0431572 0.0596072 0.0225928 0.0003117 0.0052996 0.0432227 0.1125728 0.0352286 -0.1146393 0.1743088 0.034423 0.0295188 -0.7672326 -0.3922404 -0.154297 0.165427 -0.6032665 -0.2668937 0.0713761 -0.0217002 -0.0224836 -0.3995332 0.0359216 -0.2674341 0.4189151 -0.3908233 -0.1510296 0.1388804 -0.2551576 0.2771448 -0.3534098 0.449844 0.0001338 -0.231776 -0.4090149 -0.0234973 0.0575339 -0.0278972 -0.0195487 0.022725 -0.0265017 -0.0636021 0.0551301 0.060424 -0.4145192 -0.2304832 0.0337611 -0.2488562 0.2389656 -0.0069393 -0.1552954 -0.0746906 0.0888757 -0.0172416 0.0693609 -0.0474892 0.0546904 -0.2147468 0.14672 -0.0002261 0.0507287 -0.1618987 -0.0309319 0.0706202 0.0430776 0.0877936 -0.2261391 -0.1338011 0.0248233 -0.0321976 -0.1349946 0.1383944 0.0266884 0.0072166 0.0266369 0.0590406 -0.0300972 0.0018759 -0.0213971 0.0746148 0.0906916 0.0207038 -0.0073124 0.0226474 -0.005555 -0.0218725 0.0016996 -0.1098485 -0.0284843 0.2761273 -0.1037228 0.0213306 -0.1749054 0.5389525 -0.0729847 -0.0474543 0.0862181 0.0853513 -0.0171545 -0.0764743 -0.0265265 0.0135952 -0.0434852 0.0287307 -0.0180878 -0.0720927 0.069864 -0.0259402 0.0353576 0.0423153 -0.0164641 -0.0057449 0.0421036 0.1121973 -0.0600048 0.0376529 0.0868948 0.0258561 -0.0166605 0.0156252 0.0500179 -0.002283 -0.0574158 0.0716664 -0.0000008 214.3281007|18.6068642|132.7684779|-16.2050235|-9.6605895|180.1054472 -0.000002274 -0.000001000 0.000002390 0.000002979 -0.000001959 -0.000000466 0.000000574 0.000003459 -0.000002401 0.000001634 0.000000425 0.000002574 0.000000701 0.000000347 0.000001503 -0.000000227 0.000000590 0.000001407 -0.000001877 0.000000912 0.000005010 -0.000001362 0.000000480 0.000002099 0.000000410 0.000000150 0.000000544 0.000000625 0.000000415 0.000002577 0.000000777 0.000000679 0.000003728 -0.000000619 0.000000859 0.000002507 0.000000208 -0.000008401 -0.000002360 -0.000000341 -0.000002685 -0.000001712 0.000001256 -0.000002108 -0.000002384 -0.000000551 -0.000000512 -0.000001012 -0.000000429 0.000003510 -0.000000985 0.000001984 0.000003513 0.000001238 -0.000001030 0.000005148 -0.000002284 0.000000086 -0.000000085 -0.000000097 -0.000000728 -0.000000023 -0.000003560 -0.000001136 0.000000262 0.000000156 -0.000000429 -0.000000807 -0.000000510 0.000001219 -0.000000174 -0.000001291 0.000000025 0.000000624 -0.000000123 -0.000001074 -0.000001504 -0.000001597 -0.000000348 -0.000000517 -0.000001529 0.000000147 -0.000000968 -0.000001747 -0.000000197 -0.000000628 -0.000001673 299.84256999999985 AuxInfo=1/0/N:6,5,7,4,2,3,1;15,26,14,13,21,18,17,19/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;3.3,4.3,6.2/rA:29nIC3C3C3C3C3C3HHHHHC3C3CHNN2NHBHHHHCHHH/rB:;s1s2;s3;s4;s5;s2s6;s2;s4;s5;s6;s7;;;;s15;s13s14s15;s14;s13s18;s15;s13;s21;s21;s14;s15;s19;s26;s26;s26;/rC:-1.481,.0449,-.8929;-4.492,-.4652,-.6978;-3.3148,-.4225,.0508;-3.3366,-.6872,1.4212;-4.5469,-.9956,2.042;-5.7275,-1.04,1.3022;-5.6964,-.7748,-.066;-4.4732,-.2594,-1.7697;-2.4143,-.6548,2.0045;-4.5626,-1.2033,3.1143;-6.6727,-1.2824,1.7922;-6.617,-.8085,-.6529;1.8246,1.0559,-.8017;1.7513,1.8177,1.2805;1.0334,3.4167,-.5202;1.7234,3.8377,-1.2646;1.543,2.1639,-.0201;2.1571,.5918,1.3997;2.2123,.1279,.1305;.0532,3.2648,-.9963;1.6919,.9025,-2.298;1.3222,1.8479,-2.956;1.9689,-.1574,-2.8091;1.5981,2.499,2.1149;.9263,4.1192,.3156;2.5549,-1.2443,-.1386;1.6796,-1.791,-.5222;3.3581,-1.2951,-.8868;2.89,-1.6934,.8025; Gaussian 16 19-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 81 C1[X(C10H14BIN3)] 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 0 299.84256999999985 AuxInfo=1/0/N:6,5,7,4,2,3,1;15,26,14,13,21,18,17,19/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;3.3,4.3,6.2/rA:29nIC3C3C3C3C3C3HHHHHC3C3CHNN2NHBHHHHCHHH/rB:;s1s2;s3;s4;s5;s2s6;s2;s4;s5;s6;s7;;;;s15;s13s14s15;s14;s13s18;s15;s13;s21;s21;s14;s15;s19;s26;s26;s26;/rC:-1.481,.0449,-.8929;-4.492,-.4652,-.6978;-3.3148,-.4225,.0508;-3.3366,-.6872,1.4212;-4.5469,-.9956,2.042;-5.7275,-1.04,1.3022;-5.6964,-.7748,-.066;-4.4732,-.2594,-1.7697;-2.4143,-.6548,2.0045;-4.5626,-1.2033,3.1143;-6.6727,-1.2824,1.7922;-6.617,-.8085,-.6529;1.8246,1.0559,-.8017;1.7513,1.8176,1.2805;1.0334,3.4167,-.5202;1.7234,3.8377,-1.2646;1.543,2.1639,-.0201;2.1571,.5918,1.3997;2.2123,.1279,.1305;.0532,3.2648,-.9963;1.6919,.9025,-2.298;1.3222,1.8479,-2.956;1.9689,-.1574,-2.8091;1.5981,2.499,2.1149;.9263,4.1192,.3156;2.5549,-1.2443,-.1386;1.6796,-1.791,-.5222;3.3581,-1.2951,-.8868;2.89,-1.6934,.8025; chk=1tay_PhI_add1.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 29 127 12 12 12 12 12 12 1 1 1 1 1 12 12 12 1 14 14 14 1 11 1 1 1 1 12 1 1 1 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 14.0030740 14.0030740 14.0030740 1.0078250 11.0093053 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 5 0 0 0 0 0 0 1 1 1 1 1 0 0 0 1 2 2 2 1 3 1 1 1 1 0 1 1 1 5830.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 4.5500000 4.5500000 4.5500000 1.0000000 2.7500000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "1tay_PhI_add1.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 773 A 680 A 680 1061 773 63 62 1098.5175284634 29 29 29 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 -0.0190787257 0.000000 3.060084 0.000000 2.114658 1.395714 0.000000 3.055177 2.423742 1.395900 0.000000 4.369881 2.791285 2.410697 1.394749 0.000000 4.901833 2.420121 2.787181 2.419735 1.394016 0.000000 4.373215 1.394881 2.410332 2.790709 2.411214 1.393980 0.000000 3.132799 1.091595 2.163939 3.414183 3.882877 3.408672 2.159740 0.000000 3.123408 3.413993 2.163764 1.091733 2.159919 3.408635 3.882441 4.317402 0.000000 5.206857 3.883568 3.398753 2.153119 1.092294 2.160447 3.403435 4.975162 2.479374 0.000000 5.993757 3.409338 3.879106 3.409072 2.159640 1.091925 2.159538 4.309444 4.309643 2.491422 0.000000 5.211914 2.153030 3.398317 3.882977 3.403380 2.160326 1.092279 2.478845 4.974710 4.309073 2.491156 0.000000 3.457956 6.497957 5.415309 5.883622 7.272580 8.114976 7.775446 6.506074 5.363712 7.825211 9.186938 8.646277 0.000000 4.279583 6.935757 5.674202 5.672848 6.939874 8.006255 8.000170 7.236232 4.897979 7.235622 8.990970 8.981302 2.218362 0.000000 4.222670 6.755105 5.828630 6.301427 7.561288 8.300227 7.941381 6.737841 5.902404 8.115949 9.317391 8.740654 2.505744 2.512915 0.000000 4.979197 7.580752 6.727816 7.300129 8.579693 9.268057 8.818465 7.445788 6.927543 9.170588 10.298295 9.566805 2.821922 3.249460 1.098868 0.000000 3.794339 6.617625 5.503911 5.832371 7.163897 8.054440 7.813262 6.717777 5.263528 7.644619 9.091752 8.707542 1.384871 1.361916 1.441977 2.093574 0.000000 4.334969 7.051841 5.726350 5.640712 6.919273 8.052352 8.105209 7.398092 4.776854 7.163556 9.035143 9.119211 2.274264 1.296732 3.595655 4.221697 2.205561 0.000000 3.833454 6.781314 5.555085 5.755102 7.113609 8.110388 7.962537 6.961139 5.052810 7.521610 9.148505 8.913368 1.371286 2.095307 3.553797 3.993507 2.148475 1.352537 0.000000 3.568293 5.887359 5.102563 5.740468 6.967265 7.565108 7.088120 5.788507 5.518761 7.626629 8.584325 7.823109 2.838163 3.187730 1.100285 1.786021 2.093927 4.160815 3.971378 0.000000 3.574526 6.532347 5.686788 6.453304 7.833311 8.472433 7.898234 6.295837 6.147995 8.534943 9.564009 8.641278 1.509981 3.694114 3.148858 3.111935 2.608056 3.739832 2.601618 3.155989 0.000000 3.919889 6.652451 5.974754 6.876838 8.216564 8.727594 8.030689 6.279764 6.695655 8.988240 9.811388 8.682882 2.349573 4.258206 2.911606 2.642103 2.961027 4.609435 3.643730 2.731017 1.209671 0.000000 3.951573 6.804108 6.013924 6.806215 8.166498 8.770228 8.164776 6.526271 6.529244 8.879221 9.854737 8.876488 2.349965 4.546695 4.346085 4.290280 3.653493 4.279107 2.963345 4.320654 1.208889 2.112155 0.000000 4.954895 7.334003 6.077229 5.914764 7.069536 8.176183 8.287568 7.717509 5.104758 7.256691 9.100018 9.278362 3.261966 1.088113 2.846832 3.637139 2.161834 2.112190 3.152376 3.557017 4.693728 5.119887 5.607072 0.000000 4.884266 7.169505 6.219665 6.518885 7.687464 8.477255 8.243570 7.257777 6.066584 8.141795 9.439429 9.062060 3.382219 2.628504 1.097031 1.792124 2.077593 3.890108 4.197493 1.792534 4.214737 4.002295 5.398148 2.512737 0.000000 4.303476 7.111864 5.930004 6.119894 7.433179 8.409276 8.264990 7.281830 5.443680 7.825667 9.427548 9.196664 2.502812 3.469177 4.917917 5.271308 3.557244 2.428206 1.439710 5.227507 3.164970 4.361105 2.942150 4.472848 5.623746 0.000000 3.673876 6.314821 5.210110 5.491577 6.780627 7.665346 7.459648 6.462109 4.943227 7.248037 8.681962 8.355603 2.864231 4.034517 5.247657 5.677646 3.988986 3.098388 2.095726 5.332109 3.226258 4.392340 2.825247 5.036412 6.016666 1.101009 0.000000 5.021253 7.896124 6.794755 7.107444 8.435451 9.349092 9.106549 7.948704 6.487755 8.874372 10.382455 9.989745 2.808209 4.119227 5.266849 5.400070 4.001292 3.198623 2.091064 5.632714 3.097967 4.278405 2.630424 5.148127 6.055944 1.098910 1.787836 0.000000 5.000170 7.632354 6.378062 6.337620 7.571657 8.656647 8.678948 7.930250 5.537071 7.818234 9.622567 9.658360 3.356642 3.721899 5.595497 6.018911 4.167707 2.473083 2.056204 5.988909 4.217516 5.396739 4.031234 4.579078 6.154674 1.095232 1.797055 1.797660 0.000000 C10H14BIN3(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 0 299.84256999999985 AuxInfo=1/0/N:6,5,7,4,2,3,1;15,26,14,13,21,18,17,19/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;3.3,4.3,6.2/rA:29nIC3C3C3C3C3C3HHHHHC3C3CHNN2NHBHHHHCHHH/rB:;s1s2;s3;s4;s5;s2s6;s2;s4;s5;s6;s7;;;;s15;s13s14s15;s14;s13s18;s15;s13;s21;s21;s14;s15;s19;s26;s26;s26;/rC:.4134,-.707,-.2978;3.4538,-.9139,-.02;2.3909,-.0093,-.0253;2.622,1.3565,.1473;3.9269,1.8151,.3266;4.9945,.9187,.3337;4.7546,-.4435,.1602;3.2717,-1.9815,-.1565;1.7892,2.0625,.1411;4.1065,2.8841,.4607;6.0145,1.2821,.4739;5.5857,-1.1522,.1637;-3.0156,-.3099,-.0934;-2.9408,1.4498,1.2554;-2.868,-.8071,2.3581;-3.7177,-1.5038,2.3653;-2.9665,.0883,1.2321;-2.9859,1.9587,.0635;-3.0417,.8878,-.7607;-1.9365,-1.3898,2.2992;-2.9985,-1.7113,-.6553;-2.9667,-2.6504,.1065;-3.0289,-1.8665,-1.8538;-2.8939,2.0336,2.1724;-2.8707,-.2195,3.2845;-3.0259,1.0563,-2.1904;-2.0788,.6842,-2.6109;-3.8569,.5008,-2.647;-3.1301,2.1263,-2.3997; 0.8757867 0.2113752 0.2032534 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= 753 753 753 753 753 MxSgAt= 29 MxSgA2= 29. 1 open 1 1 1 -876.055028904580 -876.127810444298 -0.072781539719 -876.353066705482 -0.225256261184 -876.353536748493 -0.000470043011 -876.353599948289 -0.000063199796 -876.353613441856 -0.000013493566 -876.353614327691 -0.000000885835 -876.353614484396 -0.000000156705 -876.353614521487 -0.000000037092 -876.353614536517 -0.000000015030 -876.353614541991 -0.000000005474 -876.353614543204 -0.000000001213 -876.353614543525 -0.000000000321 -876.353614543654 -0.000000000128 -876.353614543694 -0.000000000041 -876.353614543713 -0.000000000018 -876.353614544 16 0.7579 6.888714185859e+02 -4.170992648736e+03 1.507269165869e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571652362 LenY= 1571054060 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. 0.7579 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 I C C C C C C H H H H H C C C H N N N H B H H H H C H H H 127 13 13 13 13 13 13 1 1 1 1 1 13 13 13 1 14 14 14 1 11 1 1 1 1 13 1 1 1 0.00029 -0.00013 0.02023 0.00004 0.00124 -0.00017 0.00117 0.00021 0.00022 0.00009 0.00003 0.00008 -0.02694 -0.00573 -0.00442 0.00211 0.02114 0.00301 0.03541 0.00236 0.01088 -0.00700 -0.00694 -0.00009 0.00005 -0.00675 0.00411 0.00318 0.00017 0.25744 -0.14936 22.74694 0.04678 1.39852 -0.19062 1.31896 0.93875 0.99411 0.38055 0.13783 0.37696 -30.28483 -6.44419 -4.96846 9.42177 6.82899 0.97279 11.44027 10.53064 15.61108 -31.26782 -31.02297 -0.42437 0.22456 -7.58267 18.38145 14.22671 0.74513 0.09186 -0.05330 8.11667 0.01669 0.49903 -0.06802 0.47064 0.33497 0.35472 0.13579 0.04918 0.13451 -10.80638 -2.29945 -1.77287 3.36192 2.43675 0.34711 4.08217 3.75759 5.57042 -11.15714 -11.06977 -0.15143 0.08013 -2.70569 6.55896 5.07644 0.26588 0.08587 -0.04982 7.58756 0.01560 0.46650 -0.06358 0.43996 0.31313 0.33160 0.12694 0.04597 0.12574 -10.10193 -2.14955 -1.65730 3.14276 2.27791 0.32449 3.81606 3.51264 5.20730 -10.42982 -10.34815 -0.14155 0.07491 -2.52931 6.13139 4.74552 0.24855 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 -0.003101 0.003798 0.030121 0.000977 0.001239 0.001755 0.001491 0.001086 0.000662 0.000273 0.000344 0.000626 0.125236 -0.020900 -0.005116 -0.003965 0.356407 0.119759 0.568817 -0.003337 0.262777 0.001930 0.001546 -0.003256 -0.002738 -0.006803 -0.004004 -0.004233 -0.003646 0.001320 0.000615 -0.015400 0.003481 -0.001185 0.000712 -0.001503 -0.000147 0.000505 0.000139 -0.000078 -0.000257 -0.056541 0.011036 -0.001798 -0.001819 -0.182082 -0.060944 -0.280405 -0.002132 -0.127663 0.009349 -0.021287 0.000716 -0.003208 -0.000546 -0.001121 -0.001668 0.000771 0.001781 -0.004413 -0.014721 -0.004458 -0.000055 -0.002468 0.000013 -0.000939 -0.001167 -0.000412 -0.000267 -0.000369 -0.068695 0.009864 0.006914 0.005783 -0.174324 -0.058815 -0.288412 0.005469 -0.135114 -0.011280 0.019740 0.002541 0.005947 0.007349 0.005125 0.005901 0.002875 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 -0.004057 -0.002207 0.018153 0.001778 0.001288 0.000255 0.000640 -0.000778 0.000829 0.000462 0.000087 -0.000228 0.004325 0.002792 0.000045 0.000966 -0.000767 0.000099 -0.014982 -0.001316 0.010655 -0.000440 0.000920 0.000212 -0.000027 -0.000100 0.000992 -0.001019 -0.000243 -0.001382 0.000503 0.006450 0.000691 0.000236 0.000430 0.000191 0.000059 0.000181 0.000097 0.000057 0.000055 -0.003574 0.000946 0.000331 -0.002239 -0.031516 -0.002054 -0.015877 0.003274 -0.008938 0.000152 0.000492 0.000239 0.000357 0.000129 -0.003531 0.003522 0.000318 -0.000393 0.000349 0.001813 0.001047 -0.000005 0.000381 -0.000103 0.000025 0.000226 0.000097 0.000028 -0.000009 0.001786 0.001519 -0.002095 -0.002770 0.003251 -0.002668 -0.001926 -0.002169 0.002893 -0.021496 0.011204 0.002223 -0.000217 -0.004105 -0.003384 -0.002939 -0.005781 0.8491 0.4961 0.1813 -0.0516 -0.2636 0.9632 -0.5257 0.8272 0.1982 -0.0058 0.002 0.0038 -0.62 0.211 0.409 -0.221 0.075 0.146 -0.207 0.07 0.136 1 I 127 -0.0882 -0.1058 0.9905 0.4451 0.8854 0.1342 0.8911 -0.4527 0.031 -0.0045 -4.0E-4 0.0049 -0.603 -0.059 0.662 -0.215 -0.021 0.236 -0.201 -0.02 0.221 2 C 13 -0.3368 0.9392 0.0665 -0.098 -0.1051 0.9896 0.9365 0.3268 0.1274 -0.0218 -0.0156 0.0373 -2.923 -2.087 5.01 -1.043 -0.745 1.788 -0.975 -0.696 1.671 3 C 13 -0.0875 -0.1086 0.9902 0.8837 -0.4672 0.0269 0.4597 0.8774 0.1369 -0.0046 1.0E-4 0.0046 -0.622 0.008 0.614 -0.222 0.003 0.219 -0.207 0.003 0.205 4 C 13 -0.3992 0.915 0.0584 -0.0814 -0.0988 0.9918 0.9133 0.3912 0.1139 -0.0017 -1.0E-4 0.0018 -0.234 -0.01 0.244 -0.084 -0.004 0.087 -0.078 -0.003 0.081 5 C 13 -0.0924 -0.1084 0.9898 -0.2596 0.9623 0.0811 0.9613 0.2495 0.117 -0.0025 7.0E-4 0.0019 -0.342 0.091 0.251 -0.122 0.032 0.09 -0.114 0.03 0.084 6 C 13 -0.2041 0.9753 0.0843 -0.0829 -0.103 0.9912 0.9754 0.1953 0.1019 -0.0016 0.0 0.0016 -0.221 0.001 0.22 -0.079 0.0 0.078 -0.074 0.0 0.073 7 C 13 -0.0657 -0.0956 0.9932 0.4302 0.8954 0.1147 0.9003 -0.4348 0.0177 -9.0E-4 -5.0E-4 0.0015 -0.504 -0.276 0.781 -0.18 -0.099 0.279 -0.168 -0.092 0.26 8 H 1 -0.0485 -0.1083 0.9929 -0.6782 0.7334 0.0469 0.7333 0.6711 0.109 -0.0012 -2.0E-4 0.0014 -0.64 -0.132 0.772 -0.228 -0.047 0.276 -0.214 -0.044 0.258 9 H 1 -0.0535 -0.1261 0.9906 -0.6599 0.749 0.0597 0.7495 0.6505 0.1233 -4.0E-4 -3.0E-4 7.0E-4 -0.229 -0.139 0.368 -0.082 -0.05 0.131 -0.076 -0.046 0.123 10 H 1 -0.076 -0.1056 0.9915 -0.2053 0.9747 0.0881 0.9757 0.1969 0.0958 -3.0E-4 -1.0E-4 4.0E-4 -0.146 -0.05 0.196 -0.052 -0.018 0.07 -0.049 -0.017 0.065 11 H 1 -0.0694 -0.0636 0.9956 0.231 0.9698 0.0781 0.9705 -0.2353 0.0526 -4.0E-4 -3.0E-4 7.0E-4 -0.199 -0.166 0.365 -0.071 -0.059 0.13 -0.066 -0.056 0.122 12 H 1 0.0215 -0.1487 0.9886 -0.0206 0.9886 0.1491 0.9996 0.0236 -0.0182 -0.069 -0.0564 0.1254 -9.265 -7.563 16.828 -3.306 -2.699 6.005 -3.09 -2.523 5.613 13 C 13 0.996 -0.0851 -0.0262 -0.0248 -0.5474 0.8365 0.0856 0.8325 0.5473 -0.0212 0.0088 0.0123 -2.84 1.186 1.653 -1.013 0.423 0.59 -0.947 0.396 0.552 14 C 13 0.9988 -0.0345 -0.0334 0.041 0.9745 0.2208 0.025 -0.2219 0.9747 -0.0051 -0.0023 0.0074 -0.688 -0.305 0.993 -0.246 -0.109 0.354 -0.23 -0.102 0.331 15 C 13 0.9701 -0.1805 0.1623 0.1176 0.9344 0.3364 -0.2123 -0.3072 0.9276 -0.0045 -0.0027 0.0072 -2.411 -1.438 3.849 -0.86 -0.513 1.373 -0.804 -0.48 1.284 16 H 1 -0.0221 0.9158 -0.401 0.0548 0.4016 0.9142 0.9983 -0.0018 -0.0591 -0.1835 -0.1748 0.3583 -7.077 -6.741 13.818 -2.525 -2.405 4.931 -2.361 -2.249 4.609 17 N 14 0.0059 0.8268 0.5625 0.0099 -0.5625 0.8267 0.9999 7.0E-4 -0.0115 -0.0628 -0.057 0.1198 -2.42 -2.199 4.62 -0.864 -0.785 1.648 -0.807 -0.734 1.541 18 N 14 0.0223 0.248 0.9685 0.0124 0.9686 -0.2483 0.9997 -0.0176 -0.0185 -0.2893 -0.2801 0.5694 -11.157 -10.803 21.959 -3.981 -3.855 7.836 -3.721 -3.603 7.325 19 N 14 0.928 0.2846 -0.2407 -0.1982 0.9237 0.3279 0.3156 -0.2566 0.9135 -0.0046 -0.0026 0.0072 -2.449 -1.398 3.846 -0.874 -0.499 1.372 -0.817 -0.466 1.283 20 H 1 0.0302 -0.3449 0.9381 -0.0177 0.9382 0.3455 0.9994 0.0271 -0.0222 -0.1365 -0.1268 0.2633 -23.365 -21.71 45.075 -8.337 -7.747 16.084 -7.794 -7.242 15.035 21 B 11 0.004 0.5327 0.8463 0.9998 0.0162 -0.0149 -0.0216 0.8462 -0.5325 -0.0248 0.0019 0.0229 -13.237 1.025 12.212 -4.723 0.366 4.357 -4.415 0.342 4.073 22 H 1 -0.0299 0.9686 -0.2468 0.999 0.0207 -0.0398 0.0334 0.2477 0.9682 -0.0242 0.0015 0.0226 -12.896 0.825 12.071 -4.602 0.294 4.307 -4.302 0.275 4.026 23 H 1 0.9989 -0.0384 -0.0264 0.0172 0.8299 -0.5577 0.0433 0.5566 0.8296 -0.0033 -8.0E-4 0.004 -1.745 -0.413 2.158 -0.623 -0.147 0.77 -0.582 -0.138 0.72 24 H 1 0.041 0.9989 0.022 0.9983 -0.0401 -0.0419 0.041 -0.0237 0.9989 -0.0032 -0.0028 0.006 -1.715 -1.469 3.183 -0.612 -0.524 1.136 -0.572 -0.49 1.062 25 H 1 0.9999 0.0123 -0.0056 -0.0092 0.92 0.3918 0.0099 -0.3917 0.92 -0.0068 -0.0023 0.0091 -0.913 -0.308 1.221 -0.326 -0.11 0.436 -0.305 -0.103 0.407 26 C 13 0.9399 0.0513 0.3376 -0.1701 0.9277 0.3324 -0.2962 -0.3698 0.8806 -0.0052 -0.0025 0.0077 -2.784 -1.342 4.126 -0.993 -0.479 1.472 -0.929 -0.448 1.376 27 H 1 0.9561 0.0324 -0.2911 0.0597 0.9515 0.3019 0.2868 -0.3061 0.9078 -0.0053 -0.0027 0.008 -2.849 -1.422 4.271 -1.017 -0.507 1.524 -0.95 -0.474 1.425 28 H 1 PT4608.600S 2025-06-19T23:09:47.000 -14.52074 -14.51005 -14.47372 -10.36531 -10.34370 -10.33967 -10.33608 -10.32545 -10.30256 -10.30236 -10.30106 -10.30087 -10.29885 -6.95471 -6.79849 -4.97486 -4.96270 -4.96246 -2.00931 -2.00543 -2.00534 -1.99485 -1.99485 -1.19996 -1.06344 -0.96987 -0.96412 -0.86694 -0.86349 -0.85649 -0.81259 -0.77944 -0.73045 -0.72429 -0.70925 -0.68831 -0.64366 -0.61194 -0.60369 -0.58432 -0.56976 -0.55064 -0.55023 -0.54640 -0.54579 -0.51677 -0.51303 -0.49302 -0.49007 -0.48974 -0.47541 -0.43895 -0.43785 -0.41509 -0.41168 -0.39665 -0.38858 -0.37589 -0.37446 -0.34225 -0.33684 -0.31021 -0.21889 0.04307 0.04535 0.04826 0.07391 0.10807 0.11185 0.12399 0.13610 0.13892 0.14828 0.15539 0.16705 0.17261 0.17463 0.17666 0.17856 0.18095 0.18211 0.18661 0.19030 0.20642 0.20829 0.21039 0.21247 0.21911 0.23085 0.23816 0.24299 0.25158 0.25372 0.25991 0.26730 0.27118 0.27916 0.29078 0.29469 0.29899 0.30252 0.30569 0.31660 0.32154 0.32641 0.33346 0.33957 0.34299 0.35265 0.35772 0.36269 0.37260 0.37892 0.38306 0.38793 0.39781 0.40289 0.40917 0.41269 0.41583 0.41802 0.43143 0.43356 0.43764 0.43938 0.44231 0.44840 0.45516 0.45989 0.46653 0.47977 0.48685 0.48842 0.49072 0.49536 0.49878 0.50741 0.50872 0.52018 0.52609 0.53142 0.53843 0.54297 0.54422 0.54931 0.55440 0.56077 0.56299 0.56676 0.57549 0.58218 0.58865 0.59043 0.59909 0.61015 0.61644 0.62864 0.63346 0.63795 0.64173 0.65754 0.67063 0.68532 0.69021 0.69492 0.70825 0.71852 0.72082 0.72667 0.73958 0.74401 0.75007 0.76128 0.76530 0.77165 0.78363 0.78622 0.79857 0.80468 0.81244 0.81761 0.81873 0.82450 0.83130 0.83311 0.84653 0.85258 0.86673 0.87237 0.90577 0.90684 0.91841 0.92637 0.92746 0.94795 0.95426 0.96170 0.96383 0.97023 0.97931 0.98135 0.99043 0.99945 1.00008 1.00245 1.00984 1.01510 1.02227 1.02801 1.03775 1.03935 1.05010 1.05103 1.05634 1.05926 1.07349 1.07408 1.08391 1.09390 1.10185 1.10513 1.11240 1.13091 1.13893 1.14971 1.15804 1.16444 1.16651 1.16880 1.17882 1.18933 1.19812 1.21157 1.22154 1.22353 1.24109 1.25135 1.26118 1.27207 1.27650 1.27846 1.27993 1.29430 1.30300 1.31213 1.33135 1.34317 1.34610 1.35141 1.35776 1.35932 1.36417 1.37050 1.37554 1.38012 1.39421 1.40696 1.41864 1.42469 1.43280 1.43456 1.44470 1.45406 1.46230 1.46878 1.47834 1.48302 1.48803 1.49410 1.50020 1.51113 1.51899 1.52385 1.53778 1.54048 1.54894 1.55648 1.56261 1.56782 1.57804 1.58028 1.58696 1.59334 1.60065 1.60493 1.61317 1.62104 1.64157 1.64316 1.65745 1.66682 1.66946 1.67511 1.68286 1.69084 1.70354 1.71451 1.72399 1.74890 1.75192 1.76026 1.77138 1.77934 1.79174 1.79798 1.82141 1.83516 1.83777 1.84678 1.85115 1.87061 1.90483 1.92066 1.92783 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3.34489 3.35162 3.36704 3.37682 3.39258 3.39683 3.40330 3.40406 3.41295 3.42074 3.43352 3.43988 3.44876 3.45273 3.45426 3.46435 3.49252 3.50046 3.51637 3.52530 3.53114 3.53456 3.54466 3.55077 3.55599 3.55897 3.56310 3.57710 3.58492 3.58865 3.59424 3.59654 3.60471 3.62060 3.63523 3.64744 3.65872 3.66423 3.67060 3.67931 3.68307 3.70788 3.72235 3.72789 3.74497 3.75827 3.77244 3.77830 3.79194 3.82196 3.83037 3.83720 3.83848 3.84066 3.84120 3.87271 3.88141 3.88207 3.88397 3.89368 3.89988 3.90632 3.90938 3.91751 3.91837 3.92958 3.95204 3.95780 3.96292 3.96427 3.96576 3.97826 3.98097 3.98375 4.00800 4.01233 4.04628 4.05948 4.07472 4.07582 4.08828 4.09893 4.10922 4.12231 4.12758 4.13814 4.15082 4.15446 4.15753 4.16863 4.18002 4.18335 4.19129 4.20103 4.21139 4.22870 4.24901 4.25004 4.26628 4.27693 4.28317 4.29405 4.30996 4.31571 4.32323 4.33406 4.33839 4.35416 4.37564 4.37895 4.38480 4.39575 4.40356 4.40686 4.41569 4.41816 4.42625 4.43728 4.46707 4.51093 4.53604 4.54976 4.55256 4.58432 4.59579 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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)|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) GINC-NODO01 CECILIA 2025-06-19T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-876.3536145 S2=0.757881 S2-1=0. S2A=0.750045 RMSD=3.427e-09 Dipole=-0.4220146,0.6329133,1.1729096 Quadrupole=2.6785388,4.4175736,-7.0961124,3.3016457,2.877098,1.7972176 PG=C01 [X(C10H14B1I1N3)] 0 -1.4810471893 0.0448518574 -0.8929315145 0 -4.4920055041 -0.4652342542 -0.6978476168 0 -3.3148289993 -0.4225086198 0.0507820387 0 -3.336603775 -0.6871783913 1.4211878362 0 -4.5468729094 -0.9955832642 2.0420418254 0 -5.7275157048 -1.0400170338 1.3021836764 0 -5.6964233259 -0.7747531673 -0.065971129 0 -4.4732223311 -0.2594340745 -1.7697024292 0 -2.4143363525 -0.6548082599 2.0045029591 0 -4.562556739 -1.2032630684 3.1142959907 0 -6.6727467534 -1.2824066059 1.7921688076 0 -6.6170256356 -0.8084555459 -0.6528511566 0 1.824554021 1.0558612696 -0.801709327 0 1.7513465333 1.8176504326 1.2804639936 0 1.0334251596 3.4167106997 -0.5201846147 0 1.7233928656 3.8377140723 -1.2646391438 0 1.5430064497 2.1638878881 -0.0201241285 0 2.157146446 0.5918383689 1.3997317444 0 2.212346626 0.1278977511 0.1304532007 0 0.0531698313 3.2648228109 -0.9962688882 0 1.6918637455 0.9025338586 -2.2980140742 0 1.3222269872 1.8479349419 -2.955956821 0 1.9689454363 -0.1574017307 -2.8090662406 0 1.5980988679 2.4990362107 2.1148617173 0 0.926257442 4.119220792 0.3155620744 0 2.5548966074 -1.2443421395 -0.1385850956 0 1.6795772891 -1.7910135954 -0.522234768 0 3.3581152356 -1.295092251 -0.8868287181 0 2.889960416 -1.6934203419 0.8024746614