Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 25-Jun-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 30 30 70 71 324 (5D, 7F) def2SVP 84 84 C1[X(C13H12BIN3)] C1[X(C13H12BIN3)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) IOP(1/4=8) gfprint gfinput 335.87467 0 2 AuxInfo=1/0/N:22,3,21,23,2,4,20,18,12,13,1,5,19,16,17,30,29,6/E:(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.4,15.2,16.2,17.2/rA:30nC3C3C3C3C3NHHHHHC3C3HHB4I2C3C3C3C3C3C3HHHHHN2N2/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s12;s13;s6;s16;;s17s18;s19;s20;s21;s18s22;s18;s20;s21;s22;s23;s13s16;s12s16;/rC:-.307,2.3198,-.9779;.7995,3.0517,-1.3379;1.9253,3.0675,-.4989;1.8703,2.3487,.691;.7322,1.6253,1.001;-.3477,1.5977,.177;2.8154,3.6367,-.7703;-1.1974,2.2628,-1.6024;.7843,3.6078,-2.2757;2.712,2.3237,1.3831;.6472,1.0523,1.9205;-3.8108,.6912,.9972;-3.0727,.1176,2.1497;-4.9009,.7885,.9931;-3.5823,-.2421,3.0486;-1.516,.6703,.4698;-.9671,-1.3265,-.9423;1.5472,-1.579,1.2437;1.2796,-1.135,-.0442;2.2887,-.6794,-.8804;3.5988,-.6256,-.3975;3.8832,-1.0401,.9048;2.8599,-1.5242,1.7221;.741,-1.949,1.8847;2.0634,-.3424,-1.8969;4.401,-.253,-1.0406;4.9081,-.9978,1.2805;3.0845,-1.8607,2.7378;-1.742,.0823,1.9338;-2.9877,1.0455,-.0104; /usr/local/CompChem/Gaussian/g16/g16 Output=21_I_Ph_TS.log chk=21_I_Ph_TS.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) IOP(1/4=8 1/4=8,5=1,10=4,11=1,18=20,26=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=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/4=8,5=1,10=4,11=1,18=20,26=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 1/4=8,5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 12 12 12 12 12 14 1 1 1 1 1 12 12 1 1 11 127 12 12 12 12 12 12 1 1 1 1 1 14 14 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 0 0 0 0 0 2 1 1 1 1 1 0 0 1 1 3 5 0 0 0 0 0 0 1 1 1 1 1 2 2 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 16 16 16 17 18 18 18 19 20 20 21 21 22 22 23 2 6 8 3 9 4 7 5 10 6 11 16 13 14 30 15 29 17 29 30 19 19 23 24 20 21 25 22 26 23 27 28 1.3746 1.3627 1.0891 1.4041 1.0904 1.3913 1.0908 1.3837 1.09 1.3587 1.0867 1.5201 1.484 1.0944 1.3484 1.0942 1.3486 2.5065 1.5938 1.5929 2.4271 1.3883 1.3982 1.0944 1.3875 1.3973 1.0944 1.3959 1.0935 1.3962 1.0924 1.0934 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 13 13 14 12 12 15 6 6 6 17 17 29 16 19 19 23 17 17 18 19 19 21 20 20 22 21 21 23 18 18 22 13 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 16 16 16 16 16 16 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 29 30 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 16 16 14 30 30 15 29 29 17 29 30 29 30 30 19 23 24 24 18 20 20 21 25 25 22 26 26 23 27 27 22 28 28 16 16 121.8795 122.4037 115.7065 119.6673 119.048 121.2845 118.2599 120.7653 120.9724 119.6218 121.6261 118.7419 121.9024 121.9731 116.123 118.6518 120.6326 120.4265 122.1895 112.2259 125.5795 122.2414 112.1254 125.6246 102.0748 120.7308 120.5499 104.7528 102.7176 103.4645 86.0671 119.0651 120.6259 120.2983 119.7672 118.4328 121.5941 119.0973 120.7444 120.1415 120.1294 119.8444 120.0255 119.9817 120.0307 119.983 120.0946 119.911 119.9944 106.0978 106.0698 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 14 14 30 30 13 14 12 15 6 29 30 6 17 30 6 17 29 16 16 23 23 24 24 19 19 24 24 17 17 18 18 19 19 25 25 20 20 26 26 21 21 27 27 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 13 13 16 16 16 16 16 16 16 16 16 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 16 16 16 16 16 16 13 13 13 13 30 30 29 29 17 17 17 29 29 29 30 30 30 19 19 19 19 19 19 23 23 23 23 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 3 9 3 9 5 16 5 16 4 7 4 7 5 10 5 10 6 11 6 11 1 16 1 16 17 29 30 17 29 30 15 29 15 29 16 16 16 16 19 19 19 13 13 13 12 12 12 18 20 17 20 17 20 22 28 22 28 21 25 21 25 22 26 22 26 23 27 23 27 18 28 18 28 -0.1824 179.6244 -178.9648 0.8419 1.0976 -172.7536 179.9568 6.1056 -0.9819 179.5789 179.2158 -0.2234 1.2239 -179.9509 -179.3381 -0.513 -0.3239 -179.8595 -179.183 1.2814 -0.8433 173.021 178.7179 -7.4178 78.4477 -166.0768 -34.3623 -95.2942 20.1813 151.8958 0.4176 179.4095 -178.8076 0.1844 0.6694 -178.5243 -0.9383 178.0128 46.3069 -80.328 171.8376 139.8775 -106.0304 1.2551 -139.8657 107.6631 -1.149 77.2162 -107.9132 176.7916 2.0877 -4.3886 -179.0925 -0.5955 179.3762 -179.4193 0.5525 -176.9073 4.5797 -2.135 179.352 0.6896 -179.0005 179.2119 -0.4783 0.7512 179.9685 -179.5592 -0.3419 -0.7981 179.2302 179.9842 0.0125 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 343 A 324 A 576 343 1455.9106897948 30 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. saddle point Step number 29 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.54988 0.00646 0.00810 0.01075 0.01150 0.01458 0.01565 0.01610 0.01703 0.01725 0.01855 0.02058 0.02098 0.02287 0.02334 0.02462 0.02574 0.02655 0.02829 0.02857 0.02986 0.03007 0.03044 0.03186 0.03457 0.04202 0.04444 0.05930 0.05974 0.09647 0.10668 0.10836 0.10896 0.10963 0.11208 0.11311 0.11441 0.11625 0.12004 0.12131 0.12155 0.12385 0.12693 0.12912 0.13871 0.15999 0.17970 0.18671 0.18733 0.19087 0.19494 0.19845 0.20317 0.21010 0.26273 0.27071 0.28541 0.29463 0.30585 0.35816 0.35914 0.36080 0.36114 0.36190 0.36300 0.36467 0.36807 0.37001 0.37122 0.37485 0.38056 0.40972 0.41888 0.42806 0.42873 0.44000 0.45382 0.48417 0.48525 0.49121 0.52332 0.54496 0.57333 1.04832 2.036817937e-10 0.00000000e+00 Linear search 1 2 0.00021045 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2.60440 2.56116 2.06154 2.64629 2.06009 2.62946 2.06226 2.61647 2.05923 2.55447 2.05752 2.87665 2.83983 2.07961 2.42002 2.07865 2.42287 4.70260 2.83033 2.82748 4.59777 2.62248 2.64245 2.06743 2.62134 2.64213 2.06824 2.63803 2.06651 2.63913 2.06467 2.06628 2.11281 2.16118 2.00919 2.08401 2.08122 2.11794 2.07520 2.10251 2.10544 2.08180 2.12421 2.07706 2.11499 2.15664 2.01155 2.09714 2.08844 2.09401 2.16504 1.95915 2.15884 2.16817 1.95587 2.15906 1.82610 2.03515 2.02466 1.81456 1.78687 1.93954 1.45190 2.07322 2.10081 2.10790 2.08672 2.06754 2.12849 2.07603 2.10830 2.09874 2.09529 2.09293 2.09496 2.09550 2.09384 2.09380 2.09753 2.09168 2.09396 1.78322 1.78315 -0.00046 3.13530 -3.13602 -0.00027 0.02303 -3.02762 -3.12410 0.10844 -0.02058 3.12871 3.12698 -0.00691 0.01941 -3.13872 -3.12989 -0.00485 0.00279 -3.13628 -3.12270 0.02141 -0.02425 3.02611 3.11502 -0.11781 1.32331 -2.96694 -0.63066 -1.72750 0.26543 2.60172 0.00913 -3.11915 3.13215 0.00388 0.04630 -3.11378 -0.05164 3.10319 0.81296 -1.33048 2.93202 2.45492 -1.82884 0.08139 -2.45764 1.84895 -0.07913 1.23454 -1.93823 3.13026 0.02097 -0.06474 3.10915 -0.00082 3.13386 -3.08877 0.04591 -3.13745 0.02044 -0.02782 3.13008 0.01450 -3.12784 3.13988 -0.00247 0.00490 3.13679 -3.13594 -0.00405 -0.01183 3.13669 3.13946 0.00480 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 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 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 2.60441 2.56114 2.06154 2.64627 2.06009 2.62945 2.06226 2.61648 2.05923 2.55445 2.05753 2.87667 2.83982 2.07961 2.42002 2.07865 2.42287 4.70273 2.83031 2.82749 4.59774 2.62248 2.64245 2.06744 2.62134 2.64213 2.06824 2.63803 2.06651 2.63913 2.06467 2.06628 2.11280 2.16118 2.00919 2.08400 2.08122 2.11795 2.07521 2.10251 2.10544 2.08179 2.12421 2.07707 2.11498 2.15666 2.01154 2.09716 2.08846 2.09398 2.16504 1.95915 2.15883 2.16818 1.95587 2.15905 1.82615 2.03513 2.02465 1.81455 1.78687 1.93955 1.45182 2.07323 2.10080 2.10790 2.08669 2.06758 2.12848 2.07603 2.10830 2.09874 2.09529 2.09293 2.09496 2.09550 2.09384 2.09380 2.09753 2.09168 2.09396 1.78321 1.78313 -0.00044 3.13530 -3.13602 -0.00028 0.02303 -3.02769 -3.12408 0.10839 -0.02060 3.12870 3.12697 -0.00692 0.01942 -3.13872 -3.12989 -0.00484 0.00281 -3.13620 -3.12269 0.02148 -0.02426 3.02617 3.11495 -0.11780 1.32321 -2.96704 -0.63078 -1.72768 0.26526 2.60152 0.00914 -3.11913 3.13215 0.00388 0.04633 -3.11377 -0.05167 3.10316 0.81287 -1.33056 2.93194 2.45494 -1.82878 0.08145 -2.45765 1.84889 -0.07918 1.23450 -1.93812 3.13037 0.02092 -0.06464 3.10910 -0.00077 3.13390 -3.08873 0.04595 -3.13759 0.02027 -0.02780 3.13005 0.01452 -3.12783 3.13994 -0.00241 0.00487 3.13677 -3.13596 -0.00407 -0.01183 3.13668 3.13945 0.00478 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000002 0.000849 0.000210 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.691578e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 16 16 16 17 18 18 18 19 20 20 21 21 22 22 23 2 6 8 3 9 4 7 5 10 6 11 16 13 14 30 15 29 17 29 30 19 19 23 24 20 21 25 22 26 23 27 28 1.3782 1.3553 1.0909 1.4004 1.0902 1.3914 1.0913 1.3846 1.0897 1.3518 1.0888 1.5223 1.5028 1.1005 1.2806 1.1 1.2821 2.4885 1.4977 1.4962 2.433 1.3878 1.3983 1.094 1.3872 1.3982 1.0945 1.396 1.0935 1.3966 1.0926 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 13 13 14 12 12 15 6 6 6 17 17 29 16 19 19 23 17 17 18 19 19 21 20 20 22 21 21 23 18 18 22 13 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 16 16 16 16 16 16 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 29 30 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 16 16 14 30 30 15 29 29 17 29 30 29 30 30 19 23 24 24 18 20 20 21 25 25 22 26 26 23 27 27 22 28 28 16 16 121.0549 123.8265 115.1178 119.405 119.2449 121.3492 118.9005 120.4651 120.633 119.2783 121.7082 119.0069 121.1799 123.5665 115.2534 120.1575 119.6587 119.9782 124.0475 112.2512 123.6922 124.2272 112.063 123.7052 104.6279 116.6056 116.0044 103.9665 102.3801 111.1275 83.1876 118.7868 120.3674 120.7738 119.5605 118.4612 121.9532 118.9476 120.7968 120.2489 120.0514 119.916 120.0326 120.0634 119.9682 119.9661 120.1795 119.8444 119.9748 102.1709 102.1668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 14 14 30 30 13 14 12 15 6 29 30 6 17 30 6 17 29 16 16 23 23 24 24 19 19 24 24 17 17 18 18 19 19 25 25 20 20 26 26 21 21 27 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 13 13 16 16 16 16 16 16 16 16 16 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 16 16 16 16 16 16 13 13 13 13 30 30 29 29 17 17 17 29 29 29 30 30 30 19 19 19 19 19 19 23 23 23 23 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 3 9 3 9 5 16 5 16 4 7 4 7 5 10 5 10 6 11 6 11 1 16 1 16 17 29 30 17 29 30 15 29 15 29 16 16 16 16 19 19 19 13 13 13 12 12 12 18 20 17 20 17 20 22 28 22 28 21 25 21 25 22 26 22 26 23 27 23 27 18 28 18 -0.0263 179.6392 -179.6808 -0.0154 1.3195 -173.4697 -178.9975 6.2133 -1.1792 179.2621 179.1626 -0.3961 1.1124 -179.8356 -179.3297 -0.2777 0.1601 -179.6956 -178.9178 1.2265 -1.3893 173.3832 178.4777 -6.7498 75.8199 -169.9932 -36.134 -98.9787 15.2081 149.0673 0.523 -178.7139 179.459 0.2221 2.6529 -178.4067 -2.9586 177.7998 46.5794 -76.2311 167.9926 140.6565 -104.7846 4.6635 -140.8124 105.9368 -4.5338 70.7337 -111.0526 179.3508 1.2016 -3.7096 178.1412 -0.0469 179.557 -176.9736 2.6302 -179.7629 1.1714 -1.5941 179.3402 0.8309 -179.2123 179.9018 -0.1413 0.2806 179.725 -179.6762 -0.2319 -0.6776 179.7191 179.8781 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0255186289 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 335.87467 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AuxInfo=1/0/N:22,3,21,23,2,4,20,18,12,13,1,5,19,16,17,30,29,6/E:(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.4,15.2,16.2,17.2/rA:30nC3C3C3C3C3NHHHHHC3C3HHB4I2C3C3C3C3C3C3HHHHHN2N2/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s12;s13;s6;s16;;s17s18;s19;s20;s21;s18s22;s18;s20;s21;s22;s23;s13s16;s12s16;/rC:-.1254,2.2257,-1.1023;1.0194,2.868,-1.5224;2.1482,2.8733,-.6937;2.0744,2.2481,.5472;.8985,1.6191,.9197;-.1751,1.5995,.0986;3.0676,3.3663,-1.0141;-1.0425,2.1725,-1.6907;1.0287,3.3572,-2.4965;2.9239,2.227,1.2294;.7625,1.1135,1.8743;-3.4821,1.0613,.9876;-2.7381,.4508,2.1418;-4.5582,1.2915,1.0007;-3.2025,.1718,3.0991;-1.4002,.7749,.4679;-1.163,-1.3257,-.845;1.3698,-1.493,1.3307;1.1217,-1.2463,-.0122;2.1451,-.9902,-.9129;3.4624,-.9473,-.4462;3.7336,-1.1775,.9037;2.6903,-1.4567,1.7892;.5409,-1.6621,2.0244;1.9286,-.8087,-1.9703;4.2801,-.7339,-1.1401;4.7639,-1.148,1.2661;2.9049,-1.6413,2.8454;-1.4899,.3057,1.8875;-2.7157,1.3046,-.0091; 0.4209693 0.3005753 0.2412099 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= 343 343 343 343 343 MxSgAt= 30 MxSgA2= 30. 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= 343 343 343 343 343 MxSgAt= 30 MxSgA2= 30. 1 0.7787 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. 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. 9011 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= 90 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= 90 NMatS0= 90 NMatT0= 0 NMatD0= 90 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 87 vectors produced by pass 0 Test12= 3.84D-14 1.08D-09 XBig12= 1.63D-01 9.41D-02. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 3.84D-14 1.08D-09 XBig12= 2.63D-02 4.93D-02. 87 vectors produced by pass 2 Test12= 3.84D-14 1.08D-09 XBig12= 1.11D-03 6.00D-03. 87 vectors produced by pass 3 Test12= 3.84D-14 1.08D-09 XBig12= 2.07D-05 9.43D-04. 87 vectors produced by pass 4 Test12= 3.84D-14 1.08D-09 XBig12= 2.95D-07 7.27D-05. 87 vectors produced by pass 5 Test12= 3.84D-14 1.08D-09 XBig12= 3.23D-09 7.02D-06. 87 vectors produced by pass 6 Test12= 3.84D-14 1.08D-09 XBig12= 3.75D-11 7.81D-07. 77 vectors produced by pass 7 Test12= 3.84D-14 1.08D-09 XBig12= 3.79D-13 6.80D-08. 37 vectors produced by pass 8 Test12= 3.84D-14 1.08D-09 XBig12= 3.65D-15 4.80D-09. 1 vectors produced by pass 9 Test12= 3.84D-14 1.08D-09 XBig12= 3.39D-16 1.18D-09. InvSVY: IOpt=1 It= 1 EMax= 9.71D-16 Solved reduced A of dimension 724 with 93 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 319.799 42.783 263.117 -6.754 -14.775 241.053 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 C C C C C N H H H H H C C H H B I C C C C C C H H H H H N N 13 13 13 13 13 14 1 1 1 1 1 13 13 1 1 11 127 13 13 13 13 13 13 1 1 1 1 1 14 14 0.02506 -0.02191 0.03750 -0.02455 0.02950 -0.01828 -0.00314 -0.00221 0.00087 0.00106 -0.00251 -0.00466 0.01475 -0.00020 -0.00123 0.05345 0.00002 0.00021 0.26888 -0.00464 0.01414 -0.00176 0.01417 0.00256 0.00225 0.00055 0.00009 0.00072 -0.01570 0.00786 28.17428 -24.62651 42.15241 -27.59706 33.16878 -5.90515 -14.02507 -9.87094 3.88580 4.72183 -11.21562 -5.23365 16.57727 -0.90091 -5.48683 76.66698 0.02184 0.23740 302.27659 -5.21345 15.89918 -1.97564 15.92757 11.43511 10.03713 2.46043 0.38149 3.19821 -5.07248 2.53888 10.05328 -8.78735 15.04103 -9.84732 11.83545 -2.10711 -5.00449 -3.52220 1.38655 1.68486 -4.00201 -1.86750 5.91518 -0.32147 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-4.425 -4.279 8.704 -4.137 -4.0 8.137 5 C 13 0.7177 0.6948 0.0462 0.2465 -0.3155 0.9163 0.6513 -0.6463 -0.3977 -0.0397 -0.0242 0.0639 -1.529 -0.935 2.464 -0.546 -0.334 0.879 -0.51 -0.312 0.822 6 N 14 0.439 -0.2763 0.8549 -0.3894 0.799 0.4582 0.8097 0.5341 -0.2432 -0.0159 0.0 0.0159 -8.504 0.022 8.482 -3.034 0.008 3.026 -2.837 0.007 2.829 7 H 1 -0.5368 -0.426 0.7282 -0.2876 0.9039 0.3167 0.7931 0.0395 0.6078 -0.0086 -0.0013 0.01 -4.595 -0.717 5.313 -1.64 -0.256 1.896 -1.533 -0.239 1.772 8 H 1 -0.3311 0.6032 0.7256 0.2962 -0.6636 0.6869 0.8959 0.4424 0.0411 -0.0029 -0.001 0.0039 -1.527 -0.529 2.055 -0.545 -0.189 0.733 -0.509 -0.176 0.686 9 H 1 0.772 -0.6259 0.1106 0.2059 0.4109 0.8881 0.6013 0.6629 -0.4461 -0.0031 -0.0017 0.0048 -1.66 -0.917 2.577 -0.592 -0.327 0.92 -0.554 -0.306 0.86 10 H 1 0.9694 0.1963 0.1472 -0.2419 0.8654 0.4389 -0.0412 -0.461 0.8864 -0.0118 9.0E-4 0.0109 -6.279 0.483 5.796 -2.241 0.172 2.068 -2.095 0.161 1.933 11 H 1 0.2481 0.8319 0.4964 0.3651 -0.5549 0.7475 0.8973 -0.0042 -0.4414 -0.005 -1.0E-4 0.0051 -0.664 -0.014 0.678 -0.237 -0.005 0.242 -0.222 -0.005 0.226 12 C 13 0.9188 -0.2861 0.2719 -0.3585 -0.3166 0.8782 0.1652 0.9044 0.3934 -0.0426 -0.0361 0.0787 -5.718 -4.847 10.564 -2.04 -1.729 3.77 -1.907 -1.617 3.524 13 C 13 0.1674 0.9844 0.0537 -0.0585 -0.0444 0.9973 0.9841 -0.1701 0.0502 -0.0012 -8.0E-4 0.002 -0.66 -0.424 1.084 -0.236 -0.151 0.387 -0.22 -0.141 0.362 14 H 1 0.8863 -0.2886 0.3623 0.1366 0.9102 0.3909 -0.4425 -0.297 0.8461 -0.006 -7.0E-4 0.0067 -3.199 -0.357 3.556 -1.141 -0.128 1.269 -1.067 -0.119 1.186 15 H 1 0.0636 -0.5307 0.8451 0.9567 0.2735 0.0997 -0.2841 0.8022 0.5251 -0.0422 -0.0334 0.0756 -7.231 -5.712 12.942 -2.58 -2.038 4.618 -2.412 -1.905 4.317 16 B 11 0.3696 0.6157 0.6959 -0.2826 -0.6389 0.7155 0.8852 -0.4611 -0.0621 -0.0686 -0.0378 0.1064 -7.372 -4.06 11.432 -2.631 -1.449 4.079 -2.459 -1.354 3.813 17 I 127 0.037 0.7984 0.601 0.9578 0.1432 -0.2491 0.2849 -0.5849 0.7594 -0.0291 -0.0084 0.0375 -3.906 -1.122 5.027 -1.394 -0.4 1.794 -1.303 -0.374 1.677 18 C 13 -0.3194 -0.3439 0.883 -0.1615 0.9379 0.3069 0.9338 0.0446 0.3551 -0.1801 -0.1279 0.308 -24.169 -17.158 41.327 -8.624 -6.122 14.747 -8.062 -5.723 13.785 19 C 13 0.0947 0.973 0.2102 0.6377 -0.2215 0.7378 0.7644 0.0642 -0.6415 -0.0295 -0.0064 0.036 -3.961 -0.865 4.827 -1.414 -0.309 1.722 -1.321 -0.289 1.61 20 C 13 -0.2616 -0.412 0.8728 -0.4462 0.8535 0.2691 0.8558 0.3191 0.4071 -0.0091 -0.001 0.0101 -1.218 -0.132 1.35 -0.435 -0.047 0.482 -0.406 -0.044 0.45 21 C 13 -0.1208 0.9299 0.3473 -0.3234 -0.3676 0.8719 0.9385 -0.007 0.3452 -0.0108 0.0023 0.0085 -1.45 0.308 1.142 -0.517 0.11 0.407 -0.484 0.103 0.381 22 C 13 -0.4154 -0.2679 0.8693 -0.3222 0.937 0.1348 0.8507 0.2241 0.4755 -0.0099 -0.0013 0.0111 -1.326 -0.169 1.495 -0.473 -0.06 0.533 -0.442 -0.056 0.499 23 C 13 0.7932 -0.538 -0.2855 0.6087 0.6848 0.4007 -0.0201 -0.4916 0.8706 -0.0044 -0.0032 0.0076 -2.35 -1.731 4.082 -0.839 -0.618 1.456 -0.784 -0.578 1.361 24 H 1 0.7199 -0.5033 0.4779 0.2534 0.8317 0.4941 -0.6461 -0.2346 0.7263 -0.0042 -0.0025 0.0067 -2.262 -1.322 3.584 -0.807 -0.472 1.279 -0.755 -0.441 1.196 25 H 1 0.288 0.1653 0.9432 -0.1819 0.9765 -0.1156 0.9402 0.1383 -0.3113 -0.002 -0.0012 0.0031 -1.051 -0.629 1.68 -0.375 -0.225 0.599 -0.35 -0.21 0.56 26 H 1 0.0953 0.8643 0.4939 -0.3657 -0.4311 0.8249 0.9258 -0.2592 0.275 -0.0012 -3.0E-4 0.0015 -0.616 -0.181 0.797 -0.22 -0.065 0.285 -0.206 -0.06 0.266 27 H 1 0.3581 0.9256 0.1224 0.795 -0.2335 -0.5599 0.4897 -0.2978 0.8194 -0.0017 -0.0017 0.0034 -0.931 -0.899 1.83 -0.332 -0.321 0.653 -0.311 -0.3 0.611 28 H 1 -0.1346 0.919 0.3706 -0.0664 -0.3815 0.922 0.9887 0.0994 0.1124 -0.0678 0.0241 0.0437 -2.614 0.929 1.685 -0.933 0.332 0.601 -0.872 0.31 0.562 29 N 14 1.40896259e+00 1.03610939e+00 -1.19258691e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+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 30 6 6 6 6 6 7 1 1 1 1 1 6 6 1 1 5 53 6 6 6 6 6 6 1 1 1 1 1 7 7 -0.002774710 0.001594749 -0.006707862 0.000023908 -0.001031494 0.001569640 0.001330139 0.001777136 -0.001905344 -0.002756863 -0.001964682 0.000783946 0.005134469 0.000014186 0.005896612 -0.014812713 -0.007096788 0.006519698 0.000003783 0.000076928 -0.000021468 -0.002233004 -0.000329792 0.000779789 -0.000294790 -0.000129888 0.000007774 -0.000215954 -0.000090210 0.000222335 -0.002347074 -0.001495130 0.001201211 0.064735447 0.013348077 -0.051267406 0.076298822 0.003351895 -0.030938462 -0.001401995 0.003546402 -0.006167063 0.005466735 -0.001871961 0.004384181 -0.059724541 -0.003287648 0.036951652 0.013833389 -0.001049938 0.005426977 -0.005017018 -0.002079481 0.001575465 -0.008164501 -0.001708038 -0.003183555 -0.002727114 0.000827027 -0.003661375 -0.000184777 -0.000297820 0.001245305 -0.000516825 -0.000051031 -0.000322677 0.000431882 0.000746745 -0.001731104 -0.000055183 0.001808399 -0.000179933 0.000348830 -0.000170126 0.000557232 -0.000660080 -0.000056202 -0.000108737 -0.000080449 0.000041544 -0.000077998 -0.000713048 0.000059480 -0.000361751 -0.045496990 0.009686452 -0.003712620 -0.017429777 -0.014168790 0.043225537 0.076298822 0.016404564 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7737 0.7764 0.7716 0.7709 0.7718 0.7721 0.7725 0.7714 0.7720 0.7730 0.7726 0.7756 0.7714 0.7692 0.7726 0.7727 0.7722 0.7718 0.7716 0.7718 0.7735 0.7727 0.7723 0.7722 0.7723 0.7725 0.7723 open 1 1 1 -988.714705099751 -988.714705981737 -0.000000881986 -988.714706030579 -0.000000048842 -988.714706034181 -0.000000003603 -988.714706035843 -0.000000001662 -988.714706036103 -0.000000000260 -988.714706036299 -0.000000000196 -988.714706036409 -0.000000000111 -988.714706036526 -0.000000000116 -988.714706036673 -0.000000000148 -988.714706036787 -0.000000000114 -988.714706036905 -0.000000000118 -988.714706036970 -0.000000000065 -988.714706037012 -0.000000000042 -988.714706037010 0.000000000002 -988.714706037014 -0.000000000005 -988.714706037006 0.000000000008 -988.714706037 17 0.7724 7.971451400355e+02 -5.192520903974e+03 1.926837037069e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572620270 LenY= 1572502180 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. 0.7724 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 C C C C C N H H H H H C C H H B I C C C C C C H H H H H N N 13 13 13 13 13 14 1 1 1 1 1 13 13 1 1 11 127 13 13 13 13 13 13 1 1 1 1 1 14 14 0.01386 -0.01152 0.01883 -0.01276 0.01628 -0.01884 -0.00155 -0.00116 0.00048 0.00059 -0.00129 -0.00279 0.01362 -0.00027 -0.00111 0.04538 0.00005 -0.00402 0.41506 -0.00974 0.02328 -0.00406 0.02305 0.00408 0.00366 0.00084 0.00028 0.00103 -0.00974 0.00419 15.58670 -12.94964 21.16340 -14.34198 18.30488 -6.08735 -6.94967 -5.20371 2.12509 2.62666 -5.77138 -3.13765 15.31015 -1.20842 -4.94167 65.09067 0.04802 -4.51760 466.60454 -10.94731 26.17069 -4.56705 25.91313 18.21704 16.36541 3.74192 1.24320 4.59737 -3.14547 1.35419 5.56172 -4.62075 7.55163 -5.11757 6.53164 -2.17212 -2.47982 -1.85681 0.75829 0.93726 -2.05937 -1.11959 5.46304 -0.43119 -1.76331 23.22597 0.01713 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3.29196 3.34306 3.41046 3.47162 3.69090 3.72947 18.95003 19.10726 19.18642 56.80630 2-A. 1.36930710e+00 1.69004043e+00 1.67554420e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4804 4.2957 0.0426 5.5288 -114.0331 -121.7793 -118.4036 8.3845 -4.4022 -4.6774 4.0389 -3.7073 -0.3316 8.3845 -4.4022 -4.6774 -45.6232 -35.9409 -46.1466 -4.7174 -4.4576 12.1038 -14.2517 -11.4377 -28.9059 -10.6544 -3084.9420 -1995.1854 -1060.6954 133.1055 -31.2117 182.4672 2.4406 40.5473 13.7564 -880.5052 -674.2428 -467.0844 23.5253 -0.6322 30.7637 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -988.714706 0.772355 0. 0.75035 6.054E-9 2.407E-6 2.1500099,-1.1404521,-1.0095578,6.9060292,-2.3499573,-3.6488432 C01 [X(C13H12B1I1N3)] 1.2368584 1.7781192 0.1999821 0.000000988 -0.000006541 0.000001482 0.000000791 0.000002549 0.000001430 -0.000003172 -0.000000525 0.000001143 0.000000524 0.000001800 -0.000001788 -0.000004739 -0.000003297 -0.000002239 0.000004334 0.000006621 -0.000003205 -0.000000393 0.000000103 0.000000166 -0.000000262 0.000000215 0.000000314 0.000000003 -0.000000433 -0.000000239 -0.000000410 0.000000498 -0.000000104 -0.000002484 -0.000000718 0.000001655 0.000000599 -0.000000544 -0.000003341 0.000001893 -0.000001097 -0.000001352 -0.000000303 -0.000000860 -0.000000832 -0.000000218 -0.000001510 -0.000000913 0.000006071 -0.000006936 0.000000397 -0.000006373 -0.000003454 -0.000001884 0.000000746 0.000004395 0.000000425 0.000003612 -0.000001332 -0.000001946 -0.000000471 0.000006019 0.000004399 0.000001009 0.000001650 0.000002026 0.000000020 -0.000000185 0.000000356 0.000000894 -0.000000302 0.000000080 -0.000000744 -0.000000349 -0.000000071 0.000001077 -0.000003159 -0.000000913 0.000000642 0.000001204 0.000000781 0.000000181 0.000001068 0.000000733 0.000000381 0.000000077 0.000000334 0.000000644 0.000002358 0.000001413 -0.000004840 0.000002684 0.000001695 335.87467 AuxInfo=1/0/N:22,3,21,23,2,4,20,18,12,13,1,5,19,16,17,30,29,6/E:(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.4,15.2,16.2,17.2/rA:30nC3C3C3C3C3NHHHHHC3C3HHB4I2C3C3C3C3C3C3HHHHHN2N2/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s12;s13;s6;s16;;s17s18;s19;s20;s21;s18s22;s18;s20;s21;s22;s23;s13s16;s12s16;/rC:-.2957,2.2941,-.9293;.8055,3.0535,-1.2612;1.9136,3.0686,-.405;1.862,2.3324,.7746;.7298,1.5881,1.0593;-.3224,1.5622,.211;2.7993,3.6543,-.6567;-1.194,2.2258,-1.5445;.7976,3.6263,-2.1887;2.6967,2.3137,1.4749;.613,.9914,1.9626;-3.5965,.7056,.9607;-2.8322,.0518,2.0773;-4.687,.8539,.9648;-3.2935,-.3441,2.994;-1.4888,.6203,.4744;-1.0666,-1.3328,-1.0088;1.4268,-1.505,1.2117;1.1881,-1.1595,-.111;2.2073,-.7501,-.9583;3.5078,-.6518,-.4543;3.7681,-.9798,.8774;2.7312,-1.4123,1.707;.5991,-1.7953,1.8655;1.9993,-.4922,-2.0014;4.321,-.3183,-1.1049;4.7856,-.9068,1.2686;2.9375,-1.6733,2.7486;-1.5716,.0221,1.8451;-2.8306,1.0918,.0098; Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 84 C1[X(C13H12BIN3)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check Test 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 0 335.87467 AuxInfo=1/0/N:22,3,21,23,2,4,20,18,12,13,1,5,19,16,17,30,29,6/E:(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.4,15.2,16.2,17.2/rA:30nC3C3C3C3C3NHHHHHC3C3HHB4I2C3C3C3C3C3C3HHHHHN2N2/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s12;s13;s6;s16;;s17s18;s19;s20;s21;s18s22;s18;s20;s21;s22;s23;s13s16;s12s16;/rC:-.2957,2.2941,-.9293;.8055,3.0535,-1.2612;1.9136,3.0686,-.405;1.862,2.3324,.7746;.7298,1.5881,1.0593;-.3224,1.5622,.211;2.7993,3.6543,-.6567;-1.194,2.2258,-1.5445;.7976,3.6263,-2.1887;2.6967,2.3137,1.4749;.613,.9914,1.9626;-3.5965,.7056,.9607;-2.8322,.0518,2.0773;-4.687,.8539,.9648;-3.2935,-.3441,2.994;-1.4888,.6203,.4744;-1.0666,-1.3328,-1.0088;1.4268,-1.505,1.2117;1.1881,-1.1595,-.111;2.2073,-.7501,-.9583;3.5078,-.6518,-.4543;3.7681,-.9798,.8774;2.7312,-1.4123,1.707;.5991,-1.7953,1.8655;1.9993,-.4922,-2.0014;4.321,-.3183,-1.1049;4.7856,-.9068,1.2686;2.9375,-1.6733,2.7486;-1.5716,.0221,1.8451;-2.8306,1.0918,.0098; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 12 12 12 12 12 14 1 1 1 1 1 12 12 1 1 11 127 12 12 12 12 12 12 1 1 1 1 1 14 14 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 0 0 0 0 0 2 1 1 1 1 1 0 0 1 1 3 5 0 0 0 0 0 0 1 1 1 1 1 2 2 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 5830.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "21_I_Ph_TS.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 16 16 16 17 18 18 18 19 20 20 21 21 22 22 23 2 6 8 3 9 4 7 5 10 6 11 16 13 14 30 15 29 17 29 30 19 19 23 24 20 21 25 22 26 23 27 28 1.3782 1.3553 1.0909 1.4004 1.0902 1.3914 1.0913 1.3846 1.0897 1.3518 1.0888 1.5223 1.5028 1.1005 1.2806 1.1 1.2821 2.4885 1.4977 1.4962 2.433 1.3878 1.3983 1.094 1.3872 1.3982 1.0945 1.396 1.0935 1.3966 1.0926 1.0934 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 13 13 14 12 12 15 6 6 6 17 17 29 16 19 19 23 17 17 18 19 19 21 20 20 22 21 21 23 18 18 22 13 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 16 16 16 16 16 16 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 29 30 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 16 16 14 30 30 15 29 29 17 29 30 29 30 30 19 23 24 24 18 20 20 21 25 25 22 26 26 23 27 27 22 28 28 16 16 121.0549 123.8265 115.1178 119.405 119.2449 121.3492 118.9005 120.4651 120.633 119.2783 121.7082 119.0069 121.1799 123.5665 115.2534 120.1575 119.6587 119.9782 124.0475 112.2512 123.6922 124.2272 112.063 123.7052 104.6279 116.6056 116.0044 103.9665 102.3801 111.1275 83.1876 118.7868 120.3674 120.7738 119.5605 118.4612 121.9532 118.9476 120.7968 120.2489 120.0514 119.916 120.0326 120.0634 119.9682 119.9661 120.1795 119.8444 119.9748 102.1709 102.1668 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 14 14 30 30 13 14 12 15 6 29 30 6 17 30 6 17 29 16 16 23 23 24 24 19 19 24 24 17 17 18 18 19 19 25 25 20 20 26 26 21 21 27 27 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 13 13 16 16 16 16 16 16 16 16 16 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 16 16 16 16 16 16 13 13 13 13 30 30 29 29 17 17 17 29 29 29 30 30 30 19 19 19 19 19 19 23 23 23 23 20 20 20 20 21 21 21 21 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.42024 0.00400 0.00734 0.01005 0.01400 0.01489 0.01668 0.01687 0.01732 0.01755 0.01866 0.02090 0.02217 0.02395 0.02428 0.02480 0.02566 0.02689 0.02728 0.02883 0.02975 0.03001 0.03029 0.03108 0.03488 0.03807 0.04852 0.05988 0.06984 0.08141 0.10292 0.10751 0.10882 0.11170 0.11359 0.11414 0.11611 0.11782 0.11981 0.12155 0.12188 0.12373 0.12728 0.12871 0.14774 0.16761 0.18857 0.19169 0.19427 0.19470 0.20114 0.20237 0.21170 0.21400 0.28452 0.28624 0.28862 0.29205 0.30332 0.34641 0.35182 0.35650 0.35854 0.36075 0.36122 0.36406 0.36766 0.37041 0.37186 0.37241 0.37757 0.42125 0.42725 0.44284 0.44987 0.48070 0.48360 0.49170 0.50599 0.52257 0.54773 0.62300 0.69285 0.84258 R21 R18 R12 R10 R2 1 -0.81842 0.38957 -0.18767 0.11547 0.11229 A37 A35 R13 A38 A29 Angle between quadratic step and forces= 75.20 degrees. 1 2 0.00061392 0.00000011 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2.60440 2.56116 2.06154 2.64629 2.06009 2.62946 2.06226 2.61647 2.05923 2.55447 2.05752 2.87665 2.83983 2.07961 2.42002 2.07865 2.42287 4.70260 2.83033 2.82748 4.59777 2.62248 2.64245 2.06743 2.62134 2.64213 2.06824 2.63803 2.06651 2.63913 2.06467 2.06628 2.11281 2.16118 2.00919 2.08401 2.08122 2.11794 2.07520 2.10251 2.10544 2.08180 2.12421 2.07706 2.11499 2.15664 2.01155 2.09714 2.08844 2.09401 2.16504 1.95915 2.15884 2.16817 1.95587 2.15906 1.82610 2.03515 2.02466 1.81456 1.78687 1.93954 1.45190 2.07322 2.10081 2.10790 2.08672 2.06754 2.12849 2.07603 2.10830 2.09874 2.09529 2.09293 2.09496 2.09550 2.09384 2.09380 2.09753 2.09168 2.09396 1.78322 1.78315 -0.00046 3.13530 -3.13602 -0.00027 0.02303 -3.02762 -3.12410 0.10844 -0.02058 3.12871 3.12698 -0.00691 0.01941 -3.13872 -3.12989 -0.00485 0.00279 -3.13628 -3.12270 0.02141 -0.02425 3.02611 3.11502 -0.11781 1.32331 -2.96694 -0.63066 -1.72750 0.26543 2.60172 0.00913 -3.11915 3.13215 0.00388 0.04630 -3.11378 -0.05164 3.10319 0.81296 -1.33048 2.93202 2.45492 -1.82884 0.08139 -2.45764 1.84895 -0.07913 1.23454 -1.93823 3.13026 0.02097 -0.06474 3.10915 -0.00082 3.13386 -3.08877 0.04591 -3.13745 0.02044 -0.02782 3.13008 0.01450 -3.12784 3.13988 -0.00247 0.00490 3.13679 -3.13594 -0.00405 -0.01183 3.13669 3.13946 0.00480 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 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 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00003 -0.00002 0.00002 0.00002 -0.00003 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00009 -0.00001 -0.00001 -0.00005 -0.00005 0.00002 -0.00011 0.00001 -0.00000 -0.00000 -0.00006 0.00008 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00001 -0.00002 -0.00005 -0.00005 -0.00012 -0.00000 -0.00007 0.00001 -0.00002 0.00003 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00003 0.00010 0.00002 0.00009 -0.00027 -0.00027 -0.00026 -0.00034 -0.00034 -0.00033 0.00003 0.00004 0.00000 0.00001 0.00005 0.00002 -0.00006 -0.00005 -0.00037 -0.00038 -0.00037 0.00009 0.00016 0.00009 -0.00009 -0.00016 -0.00009 0.00000 0.00033 0.00025 -0.00009 0.00031 -0.00003 0.00008 0.00007 0.00002 0.00001 -0.00030 -0.00040 0.00004 -0.00007 0.00003 -0.00000 0.00013 0.00010 -0.00003 -0.00003 -0.00000 -0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00003 0.00000 -0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00019 -0.00003 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00003 -0.00002 0.00002 0.00002 -0.00003 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00009 -0.00001 -0.00001 -0.00005 -0.00005 0.00002 -0.00011 0.00001 -0.00000 -0.00000 -0.00006 0.00008 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00001 -0.00002 -0.00005 -0.00005 -0.00012 -0.00000 -0.00007 0.00001 -0.00002 0.00003 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00003 0.00010 0.00002 0.00009 -0.00027 -0.00027 -0.00026 -0.00034 -0.00034 -0.00033 0.00003 0.00004 0.00000 0.00001 0.00005 0.00002 -0.00006 -0.00005 -0.00037 -0.00038 -0.00037 0.00009 0.00016 0.00009 -0.00009 -0.00016 -0.00009 0.00000 0.00033 0.00025 -0.00009 0.00031 -0.00003 0.00008 0.00007 0.00002 0.00001 -0.00030 -0.00040 0.00004 -0.00007 0.00003 -0.00000 0.00013 0.00010 -0.00003 -0.00003 -0.00000 -0.00000 -0.00002 -0.00001 -0.00002 -0.00001 2.60441 2.56113 2.06154 2.64627 2.06009 2.62946 2.06226 2.61647 2.05923 2.55445 2.05753 2.87667 2.83982 2.07961 2.42003 2.07865 2.42288 4.70279 2.83030 2.82748 4.59778 2.62248 2.64246 2.06744 2.62134 2.64213 2.06824 2.63803 2.06651 2.63913 2.06467 2.06628 2.11280 2.16118 2.00919 2.08400 2.08122 2.11795 2.07522 2.10251 2.10543 2.08179 2.12420 2.07707 2.11498 2.15667 2.01153 2.09716 2.08846 2.09398 2.16504 1.95915 2.15884 2.16817 1.95587 2.15906 1.82619 2.03514 2.02465 1.81451 1.78682 1.93956 1.45179 2.07323 2.10080 2.10790 2.08666 2.06762 2.12848 2.07603 2.10830 2.09874 2.09529 2.09293 2.09496 2.09550 2.09384 2.09381 2.09753 2.09168 2.09396 1.78321 1.78313 -0.00043 3.13530 -3.13604 -0.00031 0.02298 -3.02774 -3.12410 0.10837 -0.02057 3.12870 3.12701 -0.00691 0.01939 -3.13875 -3.12989 -0.00485 0.00280 -3.13626 -3.12270 0.02142 -0.02421 3.02621 3.11505 -0.11772 1.32304 -2.96721 -0.63092 -1.72784 0.26509 2.60138 0.00916 -3.11911 3.13215 0.00388 0.04635 -3.11376 -0.05170 3.10314 0.81259 -1.33087 2.93166 2.45501 -1.82868 0.08149 -2.45773 1.84879 -0.07922 1.23454 -1.93791 3.13051 0.02088 -0.06444 3.10912 -0.00074 3.13393 -3.08875 0.04592 -3.13775 0.02004 -0.02779 3.13001 0.01453 -3.12785 3.14001 -0.00236 0.00486 3.13676 -3.13594 -0.00405 -0.01185 3.13668 3.13944 0.00478 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000002 0.002387 0.000614 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.015072e-09 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 343 A 324 A 324 576 343 71 70 1479.8503674064 30 30 30 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 -0.0263465734 0.000000 1.378189 0.000000 2.399069 1.400354 0.000000 2.749659 2.404272 1.391450 0.000000 2.346257 2.745520 2.395325 1.384579 0.000000 1.355310 2.379788 2.765511 2.383761 1.351767 0.000000 3.391675 2.168312 1.091302 2.162066 3.390717 3.856760 0.000000 1.090922 2.182532 3.415524 3.837853 3.299673 2.069347 4.333063 0.000000 2.134445 1.090155 2.176665 3.404142 3.835161 3.357576 2.520842 2.518472 0.000000 3.838634 3.407358 2.171968 1.089698 2.137230 3.358055 2.520278 4.925675 4.330315 0.000000 3.299376 3.831663 3.407575 2.183932 1.088793 2.066046 4.327981 4.133861 4.920307 2.515483 0.000000 4.122063 5.461453 6.149018 5.698883 4.416531 3.466433 7.226200 3.789403 6.144712 6.515735 4.336571 0.000000 4.527828 5.778213 6.146923 5.378989 4.010468 3.473214 7.222602 4.530691 6.644549 6.003888 3.572861 1.502772 0.000000 4.994536 6.321426 7.095670 6.716528 5.467122 4.485510 8.155739 4.514390 6.907301 7.543831 5.394858 1.100480 2.306774 0.000000 5.598167 6.815550 7.093189 6.218434 4.864473 4.495159 8.150899 5.622311 7.704597 6.727056 4.255390 2.308206 1.099973 2.737630 0.000000 2.489165 3.767874 4.282980 3.774865 2.490166 1.522258 5.373344 2.596342 4.621258 4.624569 2.601897 2.164806 2.167209 3.243986 3.245756 0.000000 3.708843 4.775857 5.349640 5.019108 4.004490 3.228512 6.319893 3.601005 5.427768 5.798961 4.129419 3.799291 3.815501 4.667305 4.685961 2.488511 0.000000 4.688731 5.223130 4.875292 3.886674 3.174303 3.669963 5.656253 5.327677 6.187786 4.032865 2.730956 5.493954 4.616458 6.557701 5.177366 3.682494 3.343204 0.000000 3.846920 4.383937 4.299957 3.664975 3.021430 3.129376 5.105556 4.380599 5.231949 4.105349 3.042514 5.245941 4.734805 6.302977 5.512731 3.267407 2.433034 1.387755 0.000000 3.941218 4.065046 3.869742 3.553021 3.423575 3.621237 4.454259 4.557271 4.759676 3.942908 3.755765 6.283802 5.937485 7.334986 6.785532 4.194233 3.325756 2.426442 1.387155 0.000000 4.834293 4.656483 4.047871 3.622722 3.876239 4.473741 4.368703 5.619240 5.353096 3.629553 4.113485 7.369929 6.862835 8.451898 7.631641 5.238904 4.657912 2.798890 2.399264 1.398154 0.000000 5.522434 5.442274 4.633959 3.822893 3.982263 4.861860 4.976676 6.384681 6.280237 3.514531 3.875264 7.555474 6.787282 8.652056 7.399292 5.509740 5.201586 2.422637 2.768688 2.420421 1.395984 0.000000 5.463494 5.697532 5.020726 3.955731 3.664343 4.517714 5.591287 6.262210 6.656034 3.733355 3.214003 6.714341 5.764685 7.792012 6.252504 4.843398 4.669546 1.398326 2.397940 2.795777 2.419195 1.396569 0.000000 5.033397 5.773193 5.526368 4.452324 3.480559 3.854762 6.395385 5.568907 6.772716 4.629898 2.788431 4.967504 3.902564 5.980937 4.304776 3.482670 3.354067 1.094039 2.158211 3.413577 3.892246 3.418191 2.172028 0.000000 3.765619 3.813860 3.903218 3.962749 3.912435 3.808612 4.431929 4.218230 4.294383 4.521495 4.453710 6.443752 6.346183 7.437480 7.279318 4.419708 3.330403 3.417164 2.162559 1.094463 2.166659 3.413752 3.890236 4.314081 0.000000 5.307478 4.873642 4.213830 4.074917 4.605936 5.179639 4.277596 6.089421 5.398999 4.027490 4.987317 8.246363 7.837775 9.316715 8.647622 6.093333 5.483167 3.892439 3.392724 2.162349 1.093549 2.161643 3.410400 4.985735 2.494887 0.000000 6.395037 6.158352 5.182038 4.391346 4.766331 5.771120 5.334426 7.313193 6.957478 3.844166 4.636298 8.541373 7.720325 9.639617 8.280409 6.506198 6.294153 3.412144 3.861264 3.410436 2.160151 1.092578 2.160654 4.321217 4.316031 2.489064 0.000000 6.302450 6.554849 5.786101 4.593340 4.285330 5.247310 6.324411 7.120609 7.552573 4.192339 3.622384 7.179794 6.059376 8.228091 6.375920 5.479427 5.501501 2.161638 3.391419 3.889204 3.409805 2.161454 1.093430 2.502623 4.983664 4.312626 2.488601 0.000000 3.806231 4.948614 5.146898 4.274737 2.892433 2.569563 6.209411 4.060582 5.905454 4.858643 2.392907 2.312929 1.282126 3.342511 2.102141 1.497745 3.199229 3.423951 3.583046 4.768110 5.616129 5.518355 4.537659 2.831072 5.273571 6.598524 6.450516 4.901299 0.000000 2.958642 4.322640 5.156288 4.913767 3.744916 2.559930 6.221496 2.525982 4.941763 5.847265 3.960048 1.280619 2.314256 2.101095 3.343823 1.496239 3.166700 5.129641 4.607915 5.450726 6.590185 6.970442 6.331219 4.851950 5.466432 7.374047 7.974071 6.958285 2.469307 0.000000 C13H12BIN3(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 335.87467 AuxInfo=1/0/N:22,3,21,23,2,4,20,18,12,13,1,5,19,16,17,30,29,6/E:(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.4,15.2,16.2,17.2/rA:30nC3C3C3C3C3NHHHHHC3C3HHB4I2C3C3C3C3C3C3HHHHHN2N2/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s12;s13;s6;s16;;s17s18;s19;s20;s21;s18s22;s18;s20;s21;s22;s23;s13s16;s12s16;/rC:-.1254,2.2257,-1.1023;1.0194,2.868,-1.5224;2.1482,2.8733,-.6937;2.0744,2.2481,.5472;.8985,1.6191,.9197;-.1751,1.5995,.0986;3.0676,3.3663,-1.0141;-1.0425,2.1725,-1.6907;1.0287,3.3572,-2.4965;2.9239,2.227,1.2294;.7625,1.1135,1.8743;-3.4821,1.0613,.9876;-2.7381,.4508,2.1418;-4.5582,1.2915,1.0007;-3.2025,.1718,3.0991;-1.4002,.7749,.4679;-1.163,-1.3257,-.845;1.3698,-1.493,1.3307;1.1217,-1.2463,-.0122;2.1451,-.9902,-.9129;3.4624,-.9473,-.4462;3.7336,-1.1775,.9037;2.6903,-1.4567,1.7892;.5409,-1.6621,2.0244;1.9286,-.8087,-1.9703;4.2801,-.7339,-1.1401;4.7639,-1.148,1.2661;2.9049,-1.6413,2.8454;-1.4899,.3057,1.8875;-2.7157,1.3046,-.0091; 0.4209693 0.3005753 0.2412099 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= 343 343 343 343 343 MxSgAt= 30 MxSgA2= 30. 1 open 1 1 1 -988.714706037006 -988.714706037 1 0.7724 7.971451399558e+02 -5.192520903991e+03 1.926837037165e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572620270 LenY= 1572502180 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. 0.7724 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9004 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= 90 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= 90 NMatS0= 90 NMatT0= 0 NMatD0= 90 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 3.84D-14 1.08D-09 XBig12= 3.49D+02 1.41D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 3.84D-14 1.08D-09 XBig12= 4.00D+01 1.55D+00. 90 vectors produced by pass 2 Test12= 3.84D-14 1.08D-09 XBig12= 1.86D+00 2.09D-01. 90 vectors produced by pass 3 Test12= 3.84D-14 1.08D-09 XBig12= 4.92D-02 3.03D-02. 90 vectors produced by pass 4 Test12= 3.84D-14 1.08D-09 XBig12= 8.39D-04 4.25D-03. 90 vectors produced by pass 5 Test12= 3.84D-14 1.08D-09 XBig12= 1.03D-05 3.54D-04. 90 vectors produced by pass 6 Test12= 3.84D-14 1.08D-09 XBig12= 1.08D-07 4.11D-05. 78 vectors produced by pass 7 Test12= 3.84D-14 1.08D-09 XBig12= 1.04D-09 3.22D-06. 29 vectors produced by pass 8 Test12= 3.84D-14 1.08D-09 XBig12= 9.90D-12 2.52D-07. 3 vectors produced by pass 9 Test12= 3.84D-14 1.08D-09 XBig12= 8.66D-14 3.03D-08. 3 vectors produced by pass 10 Test12= 3.84D-14 1.08D-09 XBig12= 8.95D-16 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 2.24D-14 Solved reduced A of dimension 743 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 304.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.309 -13.099 427.454 -26.772 17.838 191.133 300.729 23.278 228.768 -9.449 -6.100 245.754 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 C C C C C N H H H H H C C H H B I C C C C C C H H H H H N N 13 13 13 13 13 14 1 1 1 1 1 13 13 1 1 11 127 13 13 13 13 13 13 1 1 1 1 1 14 14 0.01386 -0.01152 0.01883 -0.01276 0.01628 -0.01884 -0.00155 -0.00116 0.00048 0.00059 -0.00129 -0.00279 0.01362 -0.00027 -0.00111 0.04538 0.00005 -0.00402 0.41506 -0.00974 0.02328 -0.00406 0.02305 0.00408 0.00366 0.00084 0.00028 0.00103 -0.00974 0.00419 15.58672 -12.94966 21.16341 -14.34199 18.30490 -6.08736 -6.94967 -5.20372 2.12510 2.62666 -5.77138 -3.13762 15.31012 -1.20843 -4.94166 65.09066 0.04802 -4.51760 466.60454 -10.94730 26.17067 -4.56704 25.91312 18.21704 16.36541 3.74192 1.24320 4.59738 -3.14545 1.35418 5.56173 -4.62076 7.55163 -5.11758 6.53164 -2.17212 -2.47982 -1.85682 0.75829 0.93726 -2.05937 -1.11958 5.46303 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-2.321 -2.25 4.571 -2.17 -2.103 4.273 5 C 13 0.3228 0.8311 0.4529 -0.405 -0.3112 0.8597 0.8554 -0.461 0.2362 -0.0161 0.0016 0.0145 -0.623 0.062 0.561 -0.222 0.022 0.2 -0.208 0.021 0.187 6 N 14 0.4413 -0.2358 0.8659 -0.3827 0.8233 0.4192 0.8117 0.5164 -0.273 -0.0082 -1.0E-4 0.0083 -4.37 -0.066 4.436 -1.559 -0.024 1.583 -1.458 -0.022 1.48 7 H 1 -0.57 -0.0659 0.819 0.0607 0.9907 0.122 0.8194 -0.1193 0.5607 -0.0044 1.0E-4 0.0043 -2.357 0.045 2.312 -0.841 0.016 0.825 -0.786 0.015 0.771 8 H 1 -0.2411 0.5271 0.8149 -0.4908 0.6582 -0.5709 0.8373 0.5376 -0.1 -0.0018 -3.0E-4 0.0022 -0.987 -0.178 1.165 -0.352 -0.063 0.416 -0.329 -0.059 0.388 9 H 1 0.769 -0.5921 0.2411 0.0144 0.3931 0.9194 0.6391 0.7035 -0.3108 -0.0023 -7.0E-4 0.003 -1.21 -0.368 1.578 -0.432 -0.131 0.563 -0.404 -0.123 0.526 10 H 1 0.9977 0.043 0.0529 -0.0427 0.9991 -0.0075 -0.0532 0.0052 0.9986 -0.0064 0.002 0.0045 -3.425 1.05 2.375 -1.222 0.375 0.848 -1.142 0.35 0.792 11 H 1 0.3092 -0.4718 0.8257 0.6909 0.7081 0.1459 0.6535 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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) 0 2-A -988.714706 0.772355 0. 0.75035 6.323E-10 2.407E-6 0.2291316 0.2446329 -988.4700731 -988.4691289 -988.5320216 2.1500109,-1.1404528,-1.0095581,6.9060302,-2.349956,-3.6488427 C01 [X(C13H12B1I1N3)] 1.2368585 1.778119 0.1999829 0.1840674 -0.7281861 -0.0098129 0.0974313 -1.7818849 -0.200357 -0.1403301 2.2204589 0.3572614 -0.1246922 1.2555601 -0.0072052 -0.0390908 0.6282899 -0.0677266 0.0560442 -0.0827412 0.0191715 0.1102042 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Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 84 C1[X(C13H12BIN3)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 335.87467 AuxInfo=1/0/N:22,3,21,23,2,4,20,18,12,13,1,5,19,16,17,30,29,6/E:(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.4,15.2,16.2,17.2/rA:30nC3C3C3C3C3NHHHHHC3C3HHB4I2C3C3C3C3C3C3HHHHHN2N2/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s12;s13;s6;s16;;s17s18;s19;s20;s21;s18s22;s18;s20;s21;s22;s23;s13s16;s12s16;/rC:-.2957,2.2941,-.9293;.8055,3.0535,-1.2612;1.9136,3.0686,-.405;1.862,2.3324,.7746;.7298,1.5881,1.0593;-.3224,1.5622,.211;2.7993,3.6543,-.6567;-1.194,2.2258,-1.5445;.7976,3.6263,-2.1887;2.6967,2.3137,1.4749;.613,.9914,1.9626;-3.5965,.7056,.9607;-2.8322,.0518,2.0773;-4.687,.8539,.9648;-3.2935,-.3441,2.994;-1.4888,.6203,.4744;-1.0666,-1.3328,-1.0088;1.4268,-1.505,1.2117;1.1881,-1.1595,-.111;2.2073,-.7501,-.9583;3.5078,-.6518,-.4543;3.7681,-.9798,.8774;2.7312,-1.4123,1.707;.5991,-1.7953,1.8655;1.9993,-.4922,-2.0014;4.321,-.3183,-1.1049;4.7856,-.9068,1.2686;2.9375,-1.6733,2.7486;-1.5716,.0221,1.8451;-2.8306,1.0918,.0098; chk=21_I_Ph_TS.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 12 12 12 12 12 14 1 1 1 1 1 12 12 1 1 11 127 12 12 12 12 12 12 1 1 1 1 1 14 14 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 0 0 0 0 0 2 1 1 1 1 1 0 0 1 1 3 5 0 0 0 0 0 0 1 1 1 1 1 2 2 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 5830.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "21_I_Ph_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 851 A 745 A 745 1180 851 71 70 1479.8503674064 30 30 30 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 -0.0263465734 0.000000 1.378189 0.000000 2.399069 1.400354 0.000000 2.749659 2.404272 1.391450 0.000000 2.346257 2.745520 2.395325 1.384579 0.000000 1.355310 2.379788 2.765511 2.383761 1.351767 0.000000 3.391675 2.168312 1.091302 2.162066 3.390717 3.856760 0.000000 1.090922 2.182532 3.415524 3.837853 3.299673 2.069347 4.333063 0.000000 2.134445 1.090155 2.176665 3.404142 3.835161 3.357576 2.520842 2.518472 0.000000 3.838634 3.407358 2.171968 1.089698 2.137230 3.358055 2.520278 4.925675 4.330315 0.000000 3.299376 3.831663 3.407575 2.183932 1.088793 2.066046 4.327981 4.133861 4.920307 2.515483 0.000000 4.122063 5.461453 6.149018 5.698883 4.416531 3.466433 7.226200 3.789403 6.144712 6.515735 4.336571 0.000000 4.527828 5.778213 6.146923 5.378989 4.010468 3.473214 7.222602 4.530691 6.644549 6.003888 3.572861 1.502772 0.000000 4.994536 6.321426 7.095670 6.716528 5.467122 4.485510 8.155739 4.514390 6.907301 7.543831 5.394858 1.100480 2.306774 0.000000 5.598167 6.815550 7.093189 6.218434 4.864473 4.495159 8.150899 5.622311 7.704597 6.727056 4.255390 2.308206 1.099973 2.737630 0.000000 2.489165 3.767874 4.282980 3.774865 2.490166 1.522258 5.373344 2.596342 4.621258 4.624569 2.601897 2.164806 2.167209 3.243986 3.245756 0.000000 3.708843 4.775857 5.349640 5.019108 4.004490 3.228512 6.319893 3.601005 5.427768 5.798961 4.129419 3.799291 3.815501 4.667305 4.685961 2.488511 0.000000 4.688731 5.223130 4.875292 3.886674 3.174303 3.669963 5.656253 5.327677 6.187786 4.032865 2.730956 5.493954 4.616458 6.557701 5.177366 3.682494 3.343204 0.000000 3.846920 4.383937 4.299957 3.664975 3.021430 3.129376 5.105556 4.380599 5.231949 4.105349 3.042514 5.245941 4.734805 6.302977 5.512731 3.267407 2.433034 1.387755 0.000000 3.941218 4.065046 3.869742 3.553021 3.423575 3.621237 4.454259 4.557271 4.759676 3.942908 3.755765 6.283802 5.937485 7.334986 6.785532 4.194233 3.325756 2.426442 1.387155 0.000000 4.834293 4.656483 4.047871 3.622722 3.876239 4.473741 4.368703 5.619240 5.353096 3.629553 4.113485 7.369929 6.862835 8.451898 7.631641 5.238904 4.657912 2.798890 2.399264 1.398154 0.000000 5.522434 5.442274 4.633959 3.822893 3.982263 4.861860 4.976676 6.384681 6.280237 3.514531 3.875264 7.555474 6.787282 8.652056 7.399292 5.509740 5.201586 2.422637 2.768688 2.420421 1.395984 0.000000 5.463494 5.697532 5.020726 3.955731 3.664343 4.517714 5.591287 6.262210 6.656034 3.733355 3.214003 6.714341 5.764685 7.792012 6.252504 4.843398 4.669546 1.398326 2.397940 2.795777 2.419195 1.396569 0.000000 5.033397 5.773193 5.526368 4.452324 3.480559 3.854762 6.395385 5.568907 6.772716 4.629898 2.788431 4.967504 3.902564 5.980937 4.304776 3.482670 3.354067 1.094039 2.158211 3.413577 3.892246 3.418191 2.172028 0.000000 3.765619 3.813860 3.903218 3.962749 3.912435 3.808612 4.431929 4.218230 4.294383 4.521495 4.453710 6.443752 6.346183 7.437480 7.279318 4.419708 3.330403 3.417164 2.162559 1.094463 2.166659 3.413752 3.890236 4.314081 0.000000 5.307478 4.873642 4.213830 4.074917 4.605936 5.179639 4.277596 6.089421 5.398999 4.027490 4.987317 8.246363 7.837775 9.316715 8.647622 6.093333 5.483167 3.892439 3.392724 2.162349 1.093549 2.161643 3.410400 4.985735 2.494887 0.000000 6.395037 6.158352 5.182038 4.391346 4.766331 5.771120 5.334426 7.313193 6.957478 3.844166 4.636298 8.541373 7.720325 9.639617 8.280409 6.506198 6.294153 3.412144 3.861264 3.410436 2.160151 1.092578 2.160654 4.321217 4.316031 2.489064 0.000000 6.302450 6.554849 5.786101 4.593340 4.285330 5.247310 6.324411 7.120609 7.552573 4.192339 3.622384 7.179794 6.059376 8.228091 6.375920 5.479427 5.501501 2.161638 3.391419 3.889204 3.409805 2.161454 1.093430 2.502623 4.983664 4.312626 2.488601 0.000000 3.806231 4.948614 5.146898 4.274737 2.892433 2.569563 6.209411 4.060582 5.905454 4.858643 2.392907 2.312929 1.282126 3.342511 2.102141 1.497745 3.199229 3.423951 3.583046 4.768110 5.616129 5.518355 4.537659 2.831072 5.273571 6.598524 6.450516 4.901299 0.000000 2.958642 4.322640 5.156288 4.913767 3.744916 2.559930 6.221496 2.525982 4.941763 5.847265 3.960048 1.280619 2.314256 2.101095 3.343823 1.496239 3.166700 5.129641 4.607915 5.450726 6.590185 6.970442 6.331219 4.851950 5.466432 7.374047 7.974071 6.958285 2.469307 0.000000 C13H12BIN3(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 335.87467 AuxInfo=1/0/N:22,3,21,23,2,4,20,18,12,13,1,5,19,16,17,30,29,6/E:(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.4,15.2,16.2,17.2/rA:30nC3C3C3C3C3NHHHHHC3C3HHB4I2C3C3C3C3C3C3HHHHHN2N2/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s12;s13;s6;s16;;s17s18;s19;s20;s21;s18s22;s18;s20;s21;s22;s23;s13s16;s12s16;/rC:-.1254,2.2257,-1.1023;1.0194,2.868,-1.5224;2.1482,2.8733,-.6937;2.0744,2.2481,.5472;.8985,1.6191,.9197;-.1751,1.5995,.0986;3.0676,3.3663,-1.0141;-1.0425,2.1725,-1.6907;1.0287,3.3572,-2.4965;2.9239,2.227,1.2294;.7625,1.1135,1.8743;-3.4821,1.0613,.9876;-2.7381,.4508,2.1418;-4.5582,1.2915,1.0007;-3.2025,.1718,3.0991;-1.4002,.7749,.4679;-1.163,-1.3257,-.845;1.3698,-1.493,1.3307;1.1217,-1.2463,-.0122;2.1451,-.9902,-.9129;3.4624,-.9473,-.4462;3.7336,-1.1775,.9037;2.6903,-1.4567,1.7892;.5409,-1.6621,2.0244;1.9286,-.8087,-1.9703;4.2801,-.7339,-1.1401;4.7639,-1.148,1.2661;2.9049,-1.6413,2.8454;-1.4899,.3057,1.8875;-2.7157,1.3046,-.0091; 0.4209693 0.3005753 0.2412099 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= 844 844 844 844 844 MxSgAt= 30 MxSgA2= 30. 1 open 1 1 1 -989.109401387544 -989.282687610719 -0.173286223176 -989.461965590882 -0.179277980163 -989.462274704397 -0.000309113515 -989.462343261422 -0.000068557025 -989.462371978645 -0.000028717223 -989.462377490350 -0.000005511705 -989.462382356738 -0.000004866387 -989.462386659955 -0.000004303217 -989.462393340319 -0.000006680364 -989.462399572654 -0.000006232335 -989.462402555481 -0.000002982827 -989.462405390554 -0.000002835072 -989.462407018531 -0.000001627977 -989.462407559187 -0.000000540656 -989.462407673763 -0.000000114576 -989.462407729178 -0.000000055416 -989.462407744500 -0.000000015321 -989.462407748716 -0.000000004216 -989.462407749308 -0.000000000592 -989.462407749626 -0.000000000318 -989.462407749687 -0.000000000062 -989.462407749696 -0.000000000009 -989.462407749706 -0.000000000009 -989.462407750 24 0.7713 8.015384964083e+02 -5.198392591102e+03 1.927567666111e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571397474 LenY= 1570672422 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. 0.7713 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 C C C C C N H H H H H C C H H B I C C C C C C H H H H H N N 13 13 13 13 13 14 1 1 1 1 1 13 13 1 1 11 127 13 13 13 13 13 13 1 1 1 1 1 14 14 0.00372 -0.00474 0.00518 -0.00501 0.00469 -0.01129 -0.00116 -0.00088 0.00036 0.00045 -0.00101 -0.00216 0.00547 -0.00020 -0.00101 0.02646 0.00009 -0.00042 0.32935 -0.00509 0.01915 -0.00142 0.01923 0.00425 0.00382 0.00114 0.00027 0.00135 -0.00308 0.00148 4.18518 -5.33273 5.82497 -5.63295 5.26864 -3.64892 -5.19417 -3.94605 1.59086 2.00499 -4.53391 -2.42902 6.15187 -0.87408 -4.51784 37.95297 0.08182 -0.46930 370.25231 -5.72208 21.52391 -1.59213 21.61284 19.00747 17.05653 5.11296 1.19443 6.01873 -0.99574 0.47929 1.49338 -1.90285 2.07850 -2.00998 1.87998 -1.30203 -1.85341 -1.40805 0.56766 0.71543 -1.61781 -0.86673 2.19514 -0.31189 -1.61208 13.54256 0.02920 -0.16746 132.11523 -2.04178 7.68027 -0.56811 7.71200 6.78234 6.08619 1.82443 0.42620 2.14763 -0.35530 0.17102 1.39603 -1.77881 1.94300 -1.87895 1.75743 -1.21715 -1.73259 -1.31626 0.53065 0.66879 -1.51235 -0.81023 2.05204 -0.29156 -1.50699 12.65975 0.02729 -0.15654 123.50288 -1.90868 7.17960 -0.53108 7.20927 6.34021 5.68945 1.70550 0.39842 2.00763 -0.33214 0.15987 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 -0.022052 0.010585 -0.030309 0.010892 -0.023851 0.012477 0.002736 0.000719 0.000926 -0.000150 -0.005443 0.002821 -0.030693 0.001481 -0.003466 -0.026969 0.079254 -0.003180 0.433606 0.032236 0.010513 0.016866 0.010581 -0.005607 0.001334 0.003402 0.001145 -0.000900 0.033047 -0.038079 0.041530 -0.015133 0.053218 -0.018019 0.044712 -0.013313 0.001669 0.000802 0.000187 0.000650 0.002037 -0.003472 0.053252 -0.000601 -0.000775 0.034810 -0.019976 -0.039862 -0.223718 -0.053170 0.002721 -0.025745 0.001811 -0.004846 -0.005465 -0.002073 -0.001515 -0.002301 -0.040635 0.054783 -0.019479 0.004548 -0.022910 0.007127 -0.020861 0.000836 -0.004404 -0.001522 -0.001113 -0.000500 0.003405 0.000650 -0.022558 -0.000881 0.004242 -0.007841 -0.059278 0.043042 -0.209888 0.020934 -0.013234 0.008879 -0.012393 0.010453 0.004131 -0.001329 0.000370 0.003202 0.007588 -0.016704 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 -0.027892 0.012551 -0.031681 0.017063 -0.034666 -0.005696 0.003318 -0.000455 0.001152 0.002182 -0.000304 -0.001901 0.025240 -0.001398 0.001743 -0.015854 -0.079197 -0.006805 0.011111 0.003214 0.002942 0.003437 0.000302 0.000649 0.002395 0.000855 -0.000251 -0.000612 0.010493 0.021227 -0.012540 0.005760 -0.017188 0.006265 -0.016973 0.001202 -0.003840 0.003006 0.000017 -0.000671 -0.000249 -0.002362 0.006903 -0.000165 -0.003638 -0.008668 -0.006309 0.014790 0.260532 -0.032212 0.009111 0.003356 0.011912 -0.000182 -0.007811 -0.002630 0.000146 0.002807 0.003657 0.008186 0.031903 -0.015478 0.045288 -0.018837 0.039977 -0.011970 0.000464 -0.000407 -0.000849 -0.000283 0.001089 0.000348 0.031117 0.000347 -0.000339 0.045367 -0.009994 -0.035288 0.021406 -0.008709 0.005992 -0.007018 0.004365 -0.004349 -0.001718 -0.000363 -0.000572 -0.000979 -0.022199 0.045496 0.5328 -0.1557 0.8318 0.7798 0.4721 -0.4111 -0.3287 0.8677 0.3729 -0.0335 -0.0323 0.0658 -4.493 -4.338 8.831 -1.603 -1.548 3.151 -1.499 -1.447 2.946 1 C 13 -0.3326 0.8304 0.447 0.3052 -0.3537 0.8842 0.8923 0.4305 -0.1358 -0.0285 0.0127 0.0158 -3.823 1.708 2.115 -1.364 0.609 0.755 -1.275 0.57 0.706 2 C 13 0.4719 -0.2386 0.8487 0.8302 0.4443 -0.3367 -0.2968 0.8635 0.4078 -0.0452 -0.0403 0.0855 -6.065 -5.407 11.472 -2.164 -1.929 4.094 -2.023 -1.804 3.827 3 C 13 -0.3649 0.8291 0.4235 0.602 -0.1369 0.7867 0.7102 0.542 -0.4492 -0.0352 0.0152 0.02 -4.717 2.04 2.677 -1.683 0.728 0.955 -1.573 0.68 0.893 4 C 13 0.2886 -0.3097 0.906 0.8897 0.4363 -0.1343 -0.3537 0.8448 0.4015 -0.0399 -0.0383 0.0782 -5.359 -5.138 10.497 -1.912 -1.833 3.745 -1.787 -1.714 3.501 5 C 13 0.132 0.8697 0.4756 -0.4555 -0.3729 0.8084 0.8804 -0.3233 0.3469 -0.0207 0.0057 0.015 -0.799 0.219 0.58 -0.285 0.078 0.207 -0.267 0.073 0.194 6 N 14 0.4432 -0.2294 0.8666 -0.4131 0.8056 0.4246 0.7956 0.5462 -0.2622 -0.0065 2.0E-4 0.0063 -3.463 0.113 3.35 -1.236 0.04 1.195 -1.155 0.038 1.118 7 H 1 -0.569 0.0172 0.8222 0.2305 0.963 0.1394 0.7894 -0.2688 0.5519 -0.0036 6.0E-4 0.003 -1.926 0.339 1.588 -0.687 0.121 0.567 -0.643 0.113 0.53 8 H 1 -0.2386 0.524 0.8176 0.5961 -0.5856 0.5493 0.7666 0.6185 -0.1726 -0.0017 -2.0E-4 0.0019 -0.887 -0.101 0.988 -0.316 -0.036 0.353 -0.296 -0.034 0.33 9 H 1 0.7689 -0.5988 0.2242 -0.0433 0.3011 0.9526 0.6379 0.7422 -0.2055 -0.002 -6.0E-4 0.0026 -1.091 -0.298 1.39 -0.389 -0.106 0.496 -0.364 -0.1 0.464 10 H 1 0.999 0.0372 0.0235 -0.0211 0.8736 -0.4862 -0.0386 0.4853 0.8735 -0.0055 0.0014 0.004 -2.913 0.768 2.145 -1.04 0.274 0.766 -0.972 0.256 0.716 11 H 1 0.2911 0.9537 0.076 0.4633 -0.2101 0.8609 0.837 -0.2154 -0.503 -0.004 -7.0E-4 0.0047 -0.54 -0.095 0.635 -0.193 -0.034 0.226 -0.18 -0.032 0.212 12 C 13 0.8904 -0.3462 0.2955 -0.3815 -0.2132 0.8995 0.2484 0.9136 0.3219 -0.0382 -0.0329 0.0711 -5.128 -4.41 9.538 -1.83 -1.574 3.403 -1.711 -1.471 3.182 13 C 13 0.3745 0.8253 -0.4227 0.2722 0.3379 0.901 0.8864 -0.4525 -0.0982 -0.0014 -8.0E-4 0.0022 -0.754 -0.427 1.181 -0.269 -0.152 0.421 -0.251 -0.142 0.394 14 H 1 0.8925 -0.3122 0.3256 0.2362 0.9384 0.2522 -0.3843 -0.1482 0.9112 -0.0054 -4.0E-4 0.0058 -2.883 -0.228 3.111 -1.029 -0.081 1.11 -0.962 -0.076 1.038 15 H 1 -0.1747 -0.554 0.814 0.9664 0.0617 0.2493 -0.1883 0.8303 0.5246 -0.0369 -0.0302 0.0671 -6.31 -5.174 11.484 -2.252 -1.846 4.098 -2.105 -1.726 3.831 16 B 11 0.3753 0.6734 0.6369 -0.3058 -0.5587 0.771 0.875 -0.4841 -0.0037 -0.0736 -0.0495 0.1231 -7.907 -5.324 13.232 -2.822 -1.9 4.721 -2.638 -1.776 4.414 17 I 127 0.027 0.9395 0.3415 0.9683 0.0602 -0.2423 0.2482 -0.3372 0.9081 -0.0529 -0.0073 0.0602 -7.096 -0.98 8.076 -2.532 -0.35 2.882 -2.367 -0.327 2.694 18 C 13 -0.3232 -0.1983 0.9253 -0.088 0.9799 0.1793 0.9422 0.0235 0.3341 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4.84679 4.86478 4.86775 4.89353 4.89983 4.93544 4.94302 4.99286 4.99800 5.00876 5.02296 5.03821 5.04737 5.06098 5.06347 5.06755 5.09749 5.11817 5.13086 5.14506 5.15233 5.16375 5.17237 5.19601 5.23714 5.24043 5.24678 5.25779 5.26342 5.27121 5.27172 5.29418 5.30563 5.32272 5.33924 5.34646 5.35456 5.35619 5.38147 5.40685 5.41130 5.41416 5.44768 5.45373 5.46031 5.48891 5.49477 5.50412 5.51934 5.52797 5.53519 5.54052 5.59122 5.61324 5.64357 5.68826 5.72213 5.72744 5.73167 5.74293 5.76478 5.77917 5.81162 5.81928 5.86187 5.88402 6.00576 6.01382 6.05898 6.10203 6.11125 6.21557 6.22379 6.25112 6.27344 6.48662 6.64900 6.80893 15.81977 22.81791 22.99320 23.09924 23.19694 23.20914 23.25684 23.28356 23.31725 23.36371 23.41369 23.51231 23.87054 24.00965 32.42388 32.53552 33.03708 34.88490 35.09051 35.16314 43.11901 119.79499 2-A. 3.5598 4.6637 0.2442 5.8721 -114.3429 -122.2060 -118.7287 8.4723 -5.5193 -5.1951 4.0830 -3.7801 -0.3028 8.4723 -5.5193 -5.1951 -46.7909 -33.0483 -45.0623 -2.7447 -0.9191 15.3824 -14.2789 -10.1013 -29.8127 -10.9516 -3093.8115 -2011.1789 -1073.1092 132.1802 -47.4693 189.7334 -1.6657 33.1572 9.1517 -887.1560 -676.9414 -470.7095 22.7521 -3.6919 31.2760 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 NSF 2024-06-25T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-989.4624077 S2=0.77132 S2-1=0. S2A=0.750301 RMSD=8.972e-09 Dipole=1.2554249,1.9172296,0.2923807 Quadrupole=2.2049599,-1.105594,-1.0993658,7.0565083,-3.1381082,-4.0898646 PG=C01 [X(C13H12B1I1N3)] 0 -0.2956977384 2.294126752 -0.929345154 0 0.8054829327 3.0535406179 -1.2611546585 0 1.9135628703 3.0686013382 -0.4050446951 0 1.8620310576 2.3324213315 0.7745806997 0 0.7297951148 1.5880953005 1.0593239134 0 -0.3223576101 1.5622328244 0.2110431825 0 2.7992998891 3.6543205507 -0.6567258036 0 -1.1940148092 2.2258048615 -1.5445430552 0 0.7975508668 3.6263276565 -2.1886725616 0 2.6966693117 2.3136580086 1.4749154448 0 0.6130276703 0.9914225981 1.9625502615 0 -3.596545138 0.7055955872 0.960729111 0 -2.8321669596 0.0518421543 2.0772666237 0 -4.6869789807 0.8538983637 0.9647984459 0 -3.2934824602 -0.3441329575 2.9939628656 0 -1.4887905989 0.6202535933 0.4744430271 0 -1.0666220289 -1.332839168 -1.008759633 0 1.426786717 -1.5049933021 1.2116660583 0 1.1880811633 -1.1595019203 -0.111027937 0 2.2072948924 -0.750112371 -0.9582608746 0 3.5077520924 -0.6518006027 -0.4542963798 0 3.7680739805 -0.9798190816 0.8773974987 0 2.7311680101 -1.4123185792 1.7069607821 0 0.5990550562 -1.7952845902 1.8655106174 0 1.9992690695 -0.4922299566 -2.0013674809 0 4.3210046139 -0.3182636312 -1.1048523499 0 4.7856047176 -0.9068058588 1.2685845278 0 2.9375315092 -1.6732636193 2.7485511241 0 -1.5715958933 0.0220824469 1.8450542658 0 -2.8306283182 1.091775653 0.0098241337