Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/614938/Gau-32337.inp" -scrdir="/scratch/webmo-5066/614938/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 32338. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 29-Aug-2019 ****************************************** %NProcShared=6 Will use up to 6 processors via shared memory. %mem=18gb ---------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT=(maxstep=1,maxcycles=50,Tight,CalcFC) Geom=Conne ctivity int=ultrafine FREQ ---------------------------------------------------------------------- 1/6=50,7=10,8=1,10=4,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 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=1,18=20,25=1/1,2,3,16; 1/6=50,7=10,8=1,10=4,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/6=50,7=10,8=1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------------ C4H8Br 3-dehydro-2-bromobutane+ fixed Br TS rirc ------------------------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 2 A6 1 D5 0 H 2 B8 1 A7 3 D6 0 Br 2 B9 1 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 Variables: B1 1.54072 B2 1.44501 B3 1.44258 B4 1.11906 B5 1.09245 B6 1.09638 B7 1.09505 B8 1.1254 B9 1.94894 B10 1.09254 B11 1.09069 B12 1.09523 A1 117.42368 A2 126.85035 A3 102.82152 A4 114.00776 A5 113.31946 A6 114.83219 A7 107.67642 A8 113.13584 A9 109.80722 A10 109.24176 A11 110.5607 D1 -149.40835 D2 89.29145 D3 -155.6783 D4 -22.1634 D5 32.63165 D6 106.83181 D7 -138.97547 D8 75.49011 D9 -165.28684 D10 -45.414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5407 calculate D2E/DX2 analytically ! ! R2 R(1,11) 1.0925 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0907 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.0952 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.445 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.1254 calculate D2E/DX2 analytically ! ! R7 R(2,10) 1.9489 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4426 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.0951 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.1191 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0924 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0964 calculate D2E/DX2 analytically ! ! A1 A(2,1,11) 109.8072 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 109.2418 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 110.5607 calculate D2E/DX2 analytically ! ! A4 A(11,1,12) 108.7837 calculate D2E/DX2 analytically ! ! A5 A(11,1,13) 109.4771 calculate D2E/DX2 analytically ! ! A6 A(12,1,13) 108.9388 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 117.4237 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 107.6764 calculate D2E/DX2 analytically ! ! A9 A(1,2,10) 113.1358 calculate D2E/DX2 analytically ! ! A10 A(3,2,9) 96.0296 calculate D2E/DX2 analytically ! ! A11 A(3,2,10) 115.7746 calculate D2E/DX2 analytically ! ! A12 A(9,2,10) 103.8719 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 126.8503 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 114.8322 calculate D2E/DX2 analytically ! ! A15 A(4,3,8) 118.2875 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 102.8215 calculate D2E/DX2 analytically ! ! A17 A(3,4,6) 114.0078 calculate D2E/DX2 analytically ! ! A18 A(3,4,7) 113.3195 calculate D2E/DX2 analytically ! ! A19 A(5,4,6) 106.6527 calculate D2E/DX2 analytically ! ! A20 A(5,4,7) 103.8669 calculate D2E/DX2 analytically ! ! A21 A(6,4,7) 114.6163 calculate D2E/DX2 analytically ! ! D1 D(11,1,2,3) 75.4901 calculate D2E/DX2 analytically ! ! D2 D(11,1,2,9) -177.6781 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,10) -63.4854 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,3) -165.2868 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,9) -58.455 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,10) 55.7377 calculate D2E/DX2 analytically ! ! D7 D(13,1,2,3) -45.414 calculate D2E/DX2 analytically ! ! D8 D(13,1,2,9) 61.4178 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,10) 175.6105 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -149.4084 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) 32.6316 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,4) 97.089 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,8) -80.871 calculate D2E/DX2 analytically ! ! D14 D(10,2,3,4) -11.4969 calculate D2E/DX2 analytically ! ! D15 D(10,2,3,8) 170.5431 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,5) 89.2915 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,6) -155.6783 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,7) -22.1634 calculate D2E/DX2 analytically ! ! D19 D(8,3,4,5) -92.811 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,6) 22.2192 calculate D2E/DX2 analytically ! ! D21 D(8,3,4,7) 155.7341 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=1.00D-02 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 50 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540718 3 6 0 1.282626 0.000000 2.206241 4 6 0 1.592897 -0.587472 3.486728 5 1 0 1.889254 -1.631939 3.215503 6 1 0 2.454288 -0.137124 3.985359 7 1 0 0.713233 -0.721846 4.127177 8 1 0 2.076293 0.535896 1.675159 9 1 0 -0.310489 1.026331 1.882436 10 35 0 -1.352087 -1.176368 2.306481 11 1 0 0.257538 -0.995116 -0.370214 12 1 0 -0.995992 0.261538 -0.359442 13 1 0 0.719854 0.730333 -0.384644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540718 0.000000 3 C 2.551985 1.445008 0.000000 4 C 3.878108 2.582518 1.442581 0.000000 5 H 4.070868 3.006228 2.012419 1.119063 0.000000 6 H 4.682459 3.466786 2.134680 1.092447 1.773813 7 H 4.250100 2.778404 2.129616 1.096376 1.744260 8 H 2.721091 2.148546 1.095053 2.185728 2.665924 9 H 2.166409 1.125402 1.922556 2.966647 3.698964 10 Br 2.920931 1.948941 2.887144 3.226873 3.397081 11 H 1.092538 2.169848 2.946045 4.101873 3.990665 12 H 1.090688 2.161252 3.441399 4.713405 4.968916 13 H 1.095229 2.181421 2.750051 4.181667 4.461937 6 7 8 9 10 6 H 0.000000 7 H 1.842087 0.000000 8 H 2.435746 3.074449 0.000000 9 H 3.663319 3.023738 2.445449 0.000000 10 Br 4.288024 2.790532 3.883839 2.473180 0.000000 11 H 4.953067 4.528670 3.136147 3.079502 3.128648 12 H 5.562433 4.900841 3.695106 2.465936 3.049840 13 H 4.780970 4.739767 2.473969 2.507763 3.894946 11 12 13 11 H 0.000000 12 H 1.775002 0.000000 13 H 1.786370 1.778913 0.000000 Stoichiometry C4H8Br(1+) Framework group C1[X(C4H8Br)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.359031 2.156937 0.198392 2 6 0 -0.502107 0.709725 -0.310449 3 6 0 -1.769445 0.050261 -0.093630 4 6 0 -1.986942 -1.361747 0.106285 5 1 0 -1.897100 -1.472147 1.216259 6 1 0 -2.990844 -1.699143 -0.161642 7 1 0 -1.175468 -1.985741 -0.286377 8 1 0 -2.642182 0.711157 -0.119849 9 1 0 -0.579253 0.748086 -1.432549 10 35 0 1.084145 -0.375718 0.012025 11 1 0 -0.239727 2.157436 1.284396 12 1 0 0.524539 2.610676 -0.252192 13 1 0 -1.239880 2.748760 -0.072493 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8654503 2.3981503 1.5459942 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 328.0790836947 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 7.45D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=21669569. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2728.62339631 A.U. after 14 cycles NFock= 14 Conv=0.55D-08 -V/T= 2.0064 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 106 NOA= 33 NOB= 33 NVA= 73 NVB= 73 **** Warning!!: The largest alpha MO coefficient is 0.19721101D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=21661665. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 36 vectors produced by pass 0 Test12= 5.74D-15 2.38D-09 XBig12= 1.94D-01 1.78D-01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.74D-15 2.38D-09 XBig12= 5.85D-03 2.33D-02. 36 vectors produced by pass 2 Test12= 5.74D-15 2.38D-09 XBig12= 6.40D-05 1.46D-03. 36 vectors produced by pass 3 Test12= 5.74D-15 2.38D-09 XBig12= 2.28D-07 8.03D-05. 36 vectors produced by pass 4 Test12= 5.74D-15 2.38D-09 XBig12= 2.44D-10 2.83D-06. 16 vectors produced by pass 5 Test12= 5.74D-15 2.38D-09 XBig12= 1.47D-13 5.63D-08. InvSVY: IOpt=1 It= 1 EMax= 2.00D-15 Solved reduced A of dimension 196 with 36 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.09202 -62.05400 -56.57499 -56.57062 -56.57047 Alpha occ. eigenvalues -- -10.52291 -10.47406 -10.41542 -10.37869 -8.76519 Alpha occ. eigenvalues -- -6.72020 -6.70567 -6.70523 -2.83557 -2.83160 Alpha occ. eigenvalues -- -2.83126 -2.81967 -2.81966 -1.08075 -0.98687 Alpha occ. eigenvalues -- -0.92827 -0.87059 -0.78557 -0.70739 -0.67311 Alpha occ. eigenvalues -- -0.66001 -0.63005 -0.60433 -0.58467 -0.56370 Alpha occ. eigenvalues -- -0.55381 -0.46275 -0.46068 Alpha virt. eigenvalues -- -0.34106 -0.18834 -0.11077 -0.08611 -0.06552 Alpha virt. eigenvalues -- -0.04364 -0.03010 -0.02186 0.00103 0.00407 Alpha virt. eigenvalues -- 0.00763 0.06849 0.08307 0.13019 0.22765 Alpha virt. eigenvalues -- 0.24245 0.25703 0.27310 0.28912 0.30816 Alpha virt. eigenvalues -- 0.32954 0.33702 0.35331 0.36264 0.40164 Alpha virt. eigenvalues -- 0.41160 0.48086 0.48616 0.51933 0.55281 Alpha virt. eigenvalues -- 0.57203 0.58366 0.62873 0.66377 0.66417 Alpha virt. eigenvalues -- 0.68820 0.71897 0.73169 0.74137 0.77522 Alpha virt. eigenvalues -- 0.78891 0.79301 0.86726 1.03031 1.12704 Alpha virt. eigenvalues -- 1.14395 1.27444 1.37413 1.39463 1.43978 Alpha virt. eigenvalues -- 1.55128 1.60011 1.67080 1.72269 1.75823 Alpha virt. eigenvalues -- 1.80093 1.84484 1.93445 1.97485 1.98613 Alpha virt. eigenvalues -- 2.06489 2.08659 2.19946 2.21783 2.35822 Alpha virt. eigenvalues -- 2.46223 2.55941 3.85419 3.97873 4.09369 Alpha virt. eigenvalues -- 4.22404 8.45282 73.14023 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.137351 0.312215 -0.040582 0.003131 -0.000393 -0.000038 2 C 0.312215 5.150989 0.330794 -0.046579 -0.002455 0.003639 3 C -0.040582 0.330794 5.049258 0.387379 -0.014360 -0.024058 4 C 0.003131 -0.046579 0.387379 5.176893 0.327582 0.362743 5 H -0.000393 -0.002455 -0.014360 0.327582 0.424464 -0.015720 6 H -0.000038 0.003639 -0.024058 0.362743 -0.015720 0.427893 7 H 0.000288 -0.005017 -0.034065 0.366735 -0.015201 -0.015384 8 H -0.001379 -0.034821 0.348073 -0.032442 0.001368 -0.002991 9 H -0.025183 0.325272 -0.030458 -0.001375 0.000627 -0.000377 10 Br -0.050796 0.302761 -0.071652 -0.006587 0.001461 0.000871 11 H 0.383543 -0.032618 -0.007066 -0.000021 0.000163 -0.000005 12 H 0.378410 -0.024707 0.004536 -0.000101 0.000000 0.000001 13 H 0.361208 -0.029768 -0.002167 0.000101 0.000003 -0.000005 7 8 9 10 11 12 1 C 0.000288 -0.001379 -0.025183 -0.050796 0.383543 0.378410 2 C -0.005017 -0.034821 0.325272 0.302761 -0.032618 -0.024707 3 C -0.034065 0.348073 -0.030458 -0.071652 -0.007066 0.004536 4 C 0.366735 -0.032442 -0.001375 -0.006587 -0.000021 -0.000101 5 H -0.015201 0.001368 0.000627 0.001461 0.000163 0.000000 6 H -0.015384 -0.002991 -0.000377 0.000871 -0.000005 0.000001 7 H 0.413045 0.002660 -0.000621 0.014306 -0.000006 0.000001 8 H 0.002660 0.435629 0.000248 0.003263 -0.000046 -0.000012 9 H -0.000621 0.000248 0.458582 -0.030622 0.003563 -0.006108 10 Br 0.014306 0.003263 -0.030622 34.774784 -0.000594 -0.000260 11 H -0.000006 -0.000046 0.003563 -0.000594 0.468160 -0.021490 12 H 0.000001 -0.000012 -0.006108 -0.000260 -0.021490 0.454676 13 H -0.000014 0.003541 -0.001315 0.003805 -0.021909 -0.021508 13 1 C 0.361208 2 C -0.029768 3 C -0.002167 4 C 0.000101 5 H 0.000003 6 H -0.000005 7 H -0.000014 8 H 0.003541 9 H -0.001315 10 Br 0.003805 11 H -0.021909 12 H -0.021508 13 H 0.505442 Mulliken charges: 1 1 C -0.457775 2 C -0.249704 3 C 0.104369 4 C -0.537459 5 H 0.292461 6 H 0.263431 7 H 0.273273 8 H 0.276907 9 H 0.307766 10 Br 0.059258 11 H 0.228325 12 H 0.236561 13 H 0.202587 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.209698 2 C 0.058063 3 C 0.381276 4 C 0.291706 10 Br 0.059258 APT charges: 1 1 C -1.331150 2 C -0.600685 3 C -0.254558 4 C -1.201470 5 H 0.464628 6 H 0.797316 7 H 0.319500 8 H 0.683096 9 H 0.516148 10 Br 0.087811 11 H 0.435693 12 H 0.497005 13 H 0.586666 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.188214 2 C -0.084537 3 C 0.428538 4 C 0.379974 10 Br 0.087811 Electronic spatial extent (au): = 754.8061 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.7789 Y= 0.7272 Z= -0.3673 Tot= 6.8277 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.2004 YY= -31.4774 ZZ= -39.0878 XY= 1.7811 XZ= 0.0949 YZ= -1.4363 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.7214 YY= 0.4445 ZZ= -7.1659 XY= 1.7811 XZ= 0.0949 YZ= -1.4363 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.6306 YYY= -5.4426 ZZZ= 0.3830 XYY= -0.0267 XXY= -12.7469 XXZ= 1.1657 XZZ= 5.9793 YZZ= -2.7487 YYZ= 1.3451 XYZ= 1.6166 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -360.6074 YYYY= -333.8150 ZZZZ= -58.8377 XXXY= 1.3392 XXXZ= 3.7442 YYYX= -2.0715 YYYZ= -0.9476 ZZZX= -1.6652 ZZZY= -3.5035 XXYY= -110.9171 XXZZ= -85.8027 YYZZ= -69.6773 XXYZ= -5.1172 YYXZ= -1.5611 ZZXY= -1.1246 N-N= 3.280790836947D+02 E-N=-7.138704166853D+03 KE= 2.711317222477D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 116.566 -3.570 91.624 -0.792 -7.332 66.468 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000118481 -0.000144808 0.000005419 2 6 -0.000094506 0.000123294 0.000045300 3 6 -0.000053949 0.000184075 0.000085163 4 6 0.000052499 -0.000150357 -0.000149347 5 1 -0.000014241 0.000019657 -0.000030909 6 1 0.000003430 -0.000031811 -0.000016481 7 1 0.000012869 -0.000024133 -0.000013241 8 1 -0.000029152 0.000023671 0.000025587 9 1 -0.000014727 -0.000006914 -0.000023858 10 35 -0.000033158 0.000040152 0.000051576 11 1 0.000024127 0.000012514 0.000023484 12 1 0.000029455 -0.000038918 0.000000079 13 1 -0.000001127 -0.000006421 -0.000002771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184075 RMS 0.000065768 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000377762 RMS 0.000085581 Search for a local minimum. Step number 1 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00084 0.00257 0.00503 0.01310 0.02289 Eigenvalues --- 0.03514 0.03971 0.04666 0.04731 0.05112 Eigenvalues --- 0.06486 0.09930 0.11863 0.12435 0.12620 Eigenvalues --- 0.13774 0.14631 0.15805 0.16174 0.17626 Eigenvalues --- 0.20927 0.23956 0.28513 0.29611 0.30012 Eigenvalues --- 0.33752 0.34337 0.34974 0.35036 0.35144 Eigenvalues --- 0.35700 0.36500 0.40545 RFO step: Lambda=-4.58659732D-05 EMin= 8.43625580D-04 Linear search not attempted -- first point. Maximum step size ( 0.010) exceeded in Quadratic search. -- Step size scaled by 0.308 Iteration 1 RMS(Cart)= 0.00930009 RMS(Int)= 0.00003975 Iteration 2 RMS(Cart)= 0.00005331 RMS(Int)= 0.00000312 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91154 -0.00003 0.00000 0.00168 0.00168 2.91321 R2 2.06460 -0.00001 0.00000 -0.00009 -0.00009 2.06451 R3 2.06110 -0.00004 0.00000 -0.00005 -0.00005 2.06105 R4 2.06968 -0.00000 0.00000 -0.00005 -0.00005 2.06964 R5 2.73067 -0.00007 0.00000 0.00059 0.00059 2.73126 R6 2.12670 -0.00001 0.00000 -0.00141 -0.00141 2.12530 R7 3.68297 0.00002 0.00000 -0.00005 -0.00005 3.68292 R8 2.72608 -0.00010 0.00000 -0.00062 -0.00062 2.72546 R9 2.06935 -0.00002 0.00000 -0.00003 -0.00003 2.06932 R10 2.11472 -0.00002 0.00000 0.00022 0.00022 2.11494 R11 2.06443 -0.00002 0.00000 -0.00036 -0.00036 2.06407 R12 2.07185 -0.00001 0.00000 0.00043 0.00043 2.07228 A1 1.91650 -0.00004 0.00000 0.00003 0.00003 1.91653 A2 1.90663 0.00003 0.00000 -0.00073 -0.00073 1.90590 A3 1.92965 0.00001 0.00000 -0.00003 -0.00003 1.92962 A4 1.89863 0.00000 0.00000 0.00033 0.00033 1.89896 A5 1.91074 0.00000 0.00000 0.00025 0.00025 1.91099 A6 1.90134 -0.00000 0.00000 0.00015 0.00015 1.90149 A7 2.04943 -0.00038 0.00000 -0.00383 -0.00384 2.04559 A8 1.87931 0.00013 0.00000 -0.00073 -0.00072 1.87859 A9 1.97459 0.00012 0.00000 -0.00070 -0.00071 1.97388 A10 1.67603 0.00012 0.00000 0.00632 0.00632 1.68236 A11 2.02065 0.00013 0.00000 -0.00042 -0.00043 2.02021 A12 1.81291 -0.00008 0.00000 0.00148 0.00148 1.81438 A13 2.21396 0.00003 0.00000 -0.00007 -0.00008 2.21388 A14 2.00420 -0.00002 0.00000 -0.00039 -0.00039 2.00381 A15 2.06451 -0.00000 0.00000 0.00058 0.00058 2.06509 A16 1.79457 -0.00007 0.00000 -0.00054 -0.00054 1.79403 A17 1.98981 0.00002 0.00000 0.00137 0.00137 1.99118 A18 1.97780 0.00002 0.00000 -0.00087 -0.00087 1.97693 A19 1.86144 0.00001 0.00000 0.00216 0.00216 1.86360 A20 1.81282 0.00000 0.00000 -0.00253 -0.00254 1.81028 A21 2.00043 0.00001 0.00000 0.00016 0.00016 2.00059 D1 1.31755 -0.00006 0.00000 -0.00754 -0.00754 1.31002 D2 -3.10107 -0.00002 0.00000 -0.00212 -0.00212 -3.10318 D3 -1.10803 0.00003 0.00000 -0.00115 -0.00115 -1.10918 D4 -2.88480 -0.00007 0.00000 -0.00756 -0.00755 -2.89235 D5 -1.02023 -0.00002 0.00000 -0.00214 -0.00214 -1.02237 D6 0.97281 0.00003 0.00000 -0.00117 -0.00117 0.97164 D7 -0.79262 -0.00004 0.00000 -0.00785 -0.00785 -0.80047 D8 1.07194 0.00000 0.00000 -0.00243 -0.00243 1.06951 D9 3.06498 0.00005 0.00000 -0.00146 -0.00146 3.06352 D10 -2.60767 0.00024 0.00000 0.01679 0.01679 -2.59088 D11 0.56953 0.00014 0.00000 0.01262 0.01261 0.58214 D12 1.69452 0.00014 0.00000 0.01509 0.01509 1.70962 D13 -1.41147 0.00004 0.00000 0.01092 0.01092 -1.40054 D14 -0.20066 0.00014 0.00000 0.01007 0.01007 -0.19059 D15 2.97654 0.00004 0.00000 0.00590 0.00590 2.98244 D16 1.55843 -0.00006 0.00000 -0.01667 -0.01667 1.54176 D17 -2.71710 -0.00008 0.00000 -0.01380 -0.01380 -2.73090 D18 -0.38682 -0.00003 0.00000 -0.01306 -0.01306 -0.39988 D19 -1.61986 0.00005 0.00000 -0.01238 -0.01238 -1.63224 D20 0.38780 0.00002 0.00000 -0.00951 -0.00951 0.37829 D21 2.71807 0.00007 0.00000 -0.00877 -0.00877 2.70930 Item Value Threshold Converged? Maximum Force 0.000378 0.000015 NO RMS Force 0.000086 0.000010 NO Maximum Displacement 0.024514 0.000060 NO RMS Displacement 0.009306 0.000040 NO Predicted change in Energy=-1.198819D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002931 -0.003038 0.002059 2 6 0 -0.002547 0.006098 1.543628 3 6 0 1.280545 0.007222 2.208931 4 6 0 1.594289 -0.589900 3.483725 5 1 0 1.878951 -1.635554 3.204192 6 1 0 2.461283 -0.149375 3.981005 7 1 0 0.716664 -0.722563 4.127709 8 1 0 2.071829 0.548868 1.680163 9 1 0 -0.317420 1.032974 1.877151 10 35 0 -1.352788 -1.171749 2.310307 11 1 0 0.267081 -0.998883 -0.361338 12 1 0 -0.993397 0.251064 -0.361681 13 1 0 0.719996 0.729069 -0.384348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541606 0.000000 3 C 2.550037 1.445322 0.000000 4 C 3.872832 2.582455 1.442251 0.000000 5 H 4.054407 2.998755 2.011802 1.119180 0.000000 6 H 4.679415 3.469213 2.135161 1.092259 1.775184 7 H 4.248308 2.779512 2.128910 1.096604 1.742799 8 H 2.720473 2.148552 1.095037 2.185789 2.670500 9 H 2.166083 1.124659 1.927626 2.978159 3.702179 10 Br 2.920937 1.948916 2.886987 3.225015 3.385008 11 H 1.092492 2.170618 2.940346 4.088185 3.964401 12 H 1.090662 2.161480 3.440686 4.710678 4.952289 13 H 1.095204 2.182166 2.749613 4.179241 4.451094 6 7 8 9 10 6 H 0.000000 7 H 1.842217 0.000000 8 H 2.435794 3.073027 0.000000 9 H 3.680401 3.035829 2.445746 0.000000 10 Br 4.287613 2.790582 3.884020 2.473948 0.000000 11 H 4.938838 4.519958 3.133747 3.079110 3.129145 12 H 5.563640 4.901722 3.695054 2.465907 3.048455 13 H 4.781219 4.739821 2.474294 2.506584 3.894960 11 12 13 11 H 0.000000 12 H 1.775154 0.000000 13 H 1.786471 1.778966 0.000000 Stoichiometry C4H8Br(1+) Framework group C1[X(C4H8Br)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.369298 2.153612 0.203424 2 6 0 -0.503557 0.708108 -0.315270 3 6 0 -1.769327 0.044126 -0.101005 4 6 0 -1.980964 -1.366723 0.110665 5 1 0 -1.880348 -1.468569 1.220651 6 1 0 -2.984966 -1.710568 -0.147756 7 1 0 -1.169104 -1.990346 -0.282422 8 1 0 -2.644568 0.701293 -0.135533 9 1 0 -0.574372 0.753744 -1.436769 10 35 0 1.085264 -0.372138 0.011822 11 1 0 -0.258339 2.148158 1.290253 12 1 0 0.516279 2.612305 -0.238049 13 1 0 -1.249923 2.744070 -0.071044 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8692300 2.3979168 1.5476087 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 328.1312404307 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 7.45D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-5066/614938/Gau-32338.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000128 0.000135 -0.001822 Ang= -0.21 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=21669569. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2728.62340830 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000087241 -0.000102915 0.000002851 2 6 -0.000067943 0.000085594 0.000036763 3 6 -0.000040713 0.000130044 0.000056959 4 6 0.000040645 -0.000112617 -0.000110099 5 1 -0.000010558 0.000014109 -0.000018988 6 1 0.000002242 -0.000020679 -0.000011434 7 1 0.000008864 -0.000015449 -0.000007578 8 1 -0.000020855 0.000018864 0.000019211 9 1 -0.000009540 -0.000003630 -0.000018503 10 35 -0.000023658 0.000028449 0.000035734 11 1 0.000016349 0.000009142 0.000015151 12 1 0.000019209 -0.000026737 0.000001797 13 1 -0.000001283 -0.000004174 -0.000001863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130044 RMS 0.000047319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000269117 RMS 0.000060337 Search for a local minimum. Step number 2 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.20D-05 DEPred=-1.20D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.65D-02 DXNew= 1.6818D-02 1.3937D-01 Trust test= 1.00D+00 RLast= 4.65D-02 DXMaxT set to 5.00D-02 ITU= 1 0 Eigenvalues --- 0.00083 0.00257 0.00493 0.01313 0.02290 Eigenvalues --- 0.03514 0.03976 0.04667 0.04731 0.05112 Eigenvalues --- 0.06490 0.09929 0.11863 0.12434 0.12620 Eigenvalues --- 0.13769 0.14630 0.15803 0.16173 0.17628 Eigenvalues --- 0.20924 0.23938 0.28511 0.29609 0.30011 Eigenvalues --- 0.33752 0.34337 0.34974 0.35036 0.35144 Eigenvalues --- 0.35701 0.36502 0.40546 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-2.41946777D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.02299543 RMS(Int)= 0.00024786 Iteration 2 RMS(Cart)= 0.00032882 RMS(Int)= 0.00002489 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91321 -0.00002 0.00336 0.00083 0.00419 2.91740 R2 2.06451 -0.00001 -0.00017 -0.00004 -0.00021 2.06430 R3 2.06105 -0.00002 -0.00010 -0.00001 -0.00011 2.06095 R4 2.06964 -0.00000 -0.00009 -0.00003 -0.00012 2.06952 R5 2.73126 -0.00005 0.00118 0.00023 0.00141 2.73267 R6 2.12530 -0.00001 -0.00281 -0.00062 -0.00343 2.12187 R7 3.68292 0.00001 -0.00010 -0.00011 -0.00020 3.68271 R8 2.72546 -0.00007 -0.00124 -0.00020 -0.00144 2.72402 R9 2.06932 -0.00002 -0.00006 -0.00001 -0.00007 2.06925 R10 2.11494 -0.00001 0.00044 0.00001 0.00045 2.11540 R11 2.06407 -0.00001 -0.00071 -0.00020 -0.00091 2.06316 R12 2.07228 -0.00001 0.00086 0.00029 0.00116 2.07344 A1 1.91653 -0.00003 0.00006 0.00007 0.00013 1.91666 A2 1.90590 0.00002 -0.00145 -0.00043 -0.00188 1.90402 A3 1.92962 0.00001 -0.00006 -0.00002 -0.00007 1.92955 A4 1.89896 0.00000 0.00066 0.00016 0.00082 1.89979 A5 1.91099 -0.00000 0.00050 0.00014 0.00064 1.91163 A6 1.90149 0.00000 0.00030 0.00007 0.00037 1.90186 A7 2.04559 -0.00027 -0.00768 -0.00172 -0.00946 2.03613 A8 1.87859 0.00009 -0.00144 -0.00050 -0.00188 1.87671 A9 1.97388 0.00008 -0.00142 -0.00030 -0.00180 1.97208 A10 1.68236 0.00008 0.01265 0.00281 0.01548 1.69783 A11 2.02021 0.00010 -0.00087 -0.00016 -0.00114 2.01908 A12 1.81438 -0.00006 0.00295 0.00078 0.00371 1.81810 A13 2.21388 0.00002 -0.00015 -0.00016 -0.00033 2.21355 A14 2.00381 -0.00001 -0.00078 -0.00016 -0.00095 2.00286 A15 2.06509 -0.00000 0.00116 0.00036 0.00150 2.06659 A16 1.79403 -0.00004 -0.00109 0.00028 -0.00081 1.79322 A17 1.99118 0.00001 0.00273 0.00061 0.00334 1.99452 A18 1.97693 0.00001 -0.00174 -0.00069 -0.00243 1.97449 A19 1.86360 0.00000 0.00432 0.00139 0.00570 1.86930 A20 1.81028 0.00000 -0.00507 -0.00148 -0.00657 1.80371 A21 2.00059 0.00000 0.00033 -0.00011 0.00022 2.00081 D1 1.31002 -0.00004 -0.01507 -0.00324 -0.01830 1.29172 D2 -3.10318 -0.00001 -0.00423 -0.00096 -0.00519 -3.10837 D3 -1.10918 0.00002 -0.00230 -0.00048 -0.00280 -1.11198 D4 -2.89235 -0.00005 -0.01511 -0.00326 -0.01835 -2.91071 D5 -1.02237 -0.00002 -0.00427 -0.00098 -0.00524 -1.02761 D6 0.97164 0.00002 -0.00234 -0.00050 -0.00286 0.96878 D7 -0.80047 -0.00003 -0.01570 -0.00345 -0.01913 -0.81960 D8 1.06951 0.00000 -0.00486 -0.00116 -0.00602 1.06349 D9 3.06352 0.00003 -0.00293 -0.00069 -0.00363 3.05989 D10 -2.59088 0.00017 0.03357 0.00742 0.04096 -2.54992 D11 0.58214 0.00010 0.02523 0.00586 0.03106 0.61320 D12 1.70962 0.00010 0.03019 0.00690 0.03712 1.74673 D13 -1.40054 0.00003 0.02184 0.00534 0.02722 -1.37333 D14 -0.19059 0.00009 0.02014 0.00451 0.02465 -0.16594 D15 2.98244 0.00003 0.01179 0.00295 0.01475 2.99718 D16 1.54176 -0.00004 -0.03334 -0.00939 -0.04273 1.49903 D17 -2.73090 -0.00005 -0.02760 -0.00729 -0.03489 -2.76579 D18 -0.39988 -0.00002 -0.02611 -0.00754 -0.03367 -0.43355 D19 -1.63224 0.00003 -0.02477 -0.00779 -0.03255 -1.66479 D20 0.37829 0.00002 -0.01903 -0.00569 -0.02471 0.35358 D21 2.70930 0.00005 -0.01754 -0.00594 -0.02349 2.68582 Item Value Threshold Converged? Maximum Force 0.000269 0.000015 NO RMS Force 0.000060 0.000010 NO Maximum Displacement 0.060650 0.000060 NO RMS Displacement 0.023029 0.000040 NO Predicted change in Energy=-1.226247D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010325 -0.010413 0.007297 2 6 0 -0.008735 0.020789 1.550685 3 6 0 1.275434 0.024818 2.215522 4 6 0 1.597780 -0.595862 3.475973 5 1 0 1.851899 -1.644293 3.177112 6 1 0 2.478767 -0.179992 3.968818 7 1 0 0.725509 -0.723113 4.129299 8 1 0 2.060625 0.580963 1.692837 9 1 0 -0.334433 1.048627 1.864135 10 35 0 -1.354130 -1.161097 2.319390 11 1 0 0.290773 -1.007594 -0.339510 12 1 0 -0.986716 0.225220 -0.366611 13 1 0 0.720318 0.726180 -0.383443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543822 0.000000 3 C 2.545192 1.446068 0.000000 4 C 3.859337 2.582225 1.441488 0.000000 5 H 4.013562 2.979886 2.010695 1.119420 0.000000 6 H 4.670719 3.474960 2.136353 1.091779 1.778747 7 H 4.243858 2.782401 2.127054 1.097217 1.738961 8 H 2.719283 2.148547 1.094999 2.186027 2.682983 9 H 2.165242 1.122845 1.939930 3.005963 3.708877 10 Br 2.920889 1.948808 2.886484 3.220396 3.353772 11 H 1.092381 2.172583 2.926367 4.054097 3.899888 12 H 1.090606 2.162005 3.438735 4.703111 4.910273 13 H 1.095141 2.184020 2.748578 4.172868 4.424609 6 7 8 9 10 6 H 0.000000 7 H 1.842457 0.000000 8 H 2.435977 3.069119 0.000000 9 H 3.722001 3.064883 2.446295 0.000000 10 Br 4.286523 2.791505 3.884314 2.475868 0.000000 11 H 4.902442 4.498909 3.128311 3.078145 3.130339 12 H 5.565044 4.903495 3.695155 2.465705 3.044910 13 H 4.780739 4.739759 2.475571 2.503613 3.894927 11 12 13 11 H 0.000000 12 H 1.775540 0.000000 13 H 1.786732 1.779103 0.000000 Stoichiometry C4H8Br(1+) Framework group C1[X(C4H8Br)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.394818 2.144997 0.215717 2 6 0 -0.507096 0.704078 -0.326993 3 6 0 -1.768787 0.028821 -0.118963 4 6 0 -1.966131 -1.378718 0.121406 5 1 0 -1.837448 -1.460263 1.230412 6 1 0 -2.970347 -1.737593 -0.112558 7 1 0 -1.154078 -2.001543 -0.274251 8 1 0 -2.650017 0.676446 -0.174082 9 1 0 -0.562771 0.767818 -1.446644 10 35 0 1.087980 -0.363216 0.011336 11 1 0 -0.304037 2.124753 1.304131 12 1 0 0.495228 2.615711 -0.203410 13 1 0 -1.274840 2.732159 -0.067369 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8790881 2.3972616 1.5517578 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 328.2677582428 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 7.45D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-5066/614938/Gau-32338.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999990 -0.000336 0.000317 -0.004523 Ang= -0.52 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=21669569. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2728.62342161 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051009 -0.000020104 -0.000011202 2 6 -0.000035599 0.000006950 0.000056294 3 6 -0.000008185 0.000037954 -0.000033735 4 6 0.000016555 -0.000079532 -0.000046899 5 1 -0.000001786 0.000005854 0.000022023 6 1 -0.000002499 0.000016631 0.000005373 7 1 0.000000110 0.000009962 0.000007079 8 1 0.000000135 0.000013311 0.000009156 9 1 0.000003075 0.000009607 -0.000011763 10 35 -0.000008127 -0.000001660 0.000001618 11 1 -0.000003560 0.000000656 -0.000009775 12 1 -0.000009727 0.000001532 0.000011796 13 1 -0.000001400 -0.000001162 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079532 RMS 0.000023185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059638 RMS 0.000014155 Search for a local minimum. Step number 3 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.33D-05 DEPred=-1.23D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 8.4090D-02 3.5024D-01 Trust test= 1.09D+00 RLast= 1.17D-01 DXMaxT set to 8.41D-02 ITU= 1 1 0 Eigenvalues --- 0.00077 0.00257 0.00455 0.01321 0.02296 Eigenvalues --- 0.03516 0.03999 0.04670 0.04731 0.05112 Eigenvalues --- 0.06502 0.09928 0.11865 0.12434 0.12619 Eigenvalues --- 0.13754 0.14625 0.15799 0.16171 0.17635 Eigenvalues --- 0.20909 0.23888 0.28506 0.29601 0.30007 Eigenvalues --- 0.33752 0.34337 0.34975 0.35036 0.35144 Eigenvalues --- 0.35703 0.36505 0.40549 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-6.63133250D-07. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 1.17626 -0.17626 0.00000 Iteration 1 RMS(Cart)= 0.00369151 RMS(Int)= 0.00000754 Iteration 2 RMS(Cart)= 0.00000907 RMS(Int)= 0.00000379 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91740 0.00001 0.00074 0.00013 0.00087 2.91827 R2 2.06430 0.00000 -0.00004 0.00000 -0.00003 2.06427 R3 2.06095 0.00000 -0.00002 0.00003 0.00001 2.06096 R4 2.06952 -0.00000 -0.00002 -0.00001 -0.00003 2.06948 R5 2.73267 -0.00001 0.00025 -0.00010 0.00015 2.73282 R6 2.12187 0.00000 -0.00060 0.00008 -0.00052 2.12135 R7 3.68271 0.00001 -0.00004 -0.00015 -0.00018 3.68253 R8 2.72402 0.00001 -0.00025 0.00019 -0.00007 2.72395 R9 2.06925 0.00000 -0.00001 0.00001 -0.00001 2.06924 R10 2.11540 -0.00001 0.00008 -0.00021 -0.00013 2.11527 R11 2.06316 0.00001 -0.00016 0.00003 -0.00013 2.06304 R12 2.07344 0.00000 0.00020 0.00007 0.00028 2.07372 A1 1.91666 0.00002 0.00002 0.00011 0.00014 1.91679 A2 1.90402 -0.00002 -0.00033 -0.00021 -0.00054 1.90349 A3 1.92955 0.00000 -0.00001 0.00002 0.00001 1.92955 A4 1.89979 0.00000 0.00014 -0.00000 0.00014 1.89993 A5 1.91163 -0.00001 0.00011 0.00005 0.00016 1.91179 A6 1.90186 0.00001 0.00007 0.00003 0.00009 1.90195 A7 2.03613 -0.00006 -0.00167 -0.00001 -0.00168 2.03445 A8 1.87671 0.00001 -0.00033 -0.00031 -0.00063 1.87608 A9 1.97208 0.00001 -0.00032 0.00006 -0.00027 1.97181 A10 1.69783 0.00002 0.00273 -0.00027 0.00246 1.70029 A11 2.01908 0.00003 -0.00020 0.00020 -0.00001 2.01906 A12 1.81810 -0.00000 0.00065 0.00023 0.00089 1.81898 A13 2.21355 -0.00000 -0.00006 -0.00010 -0.00016 2.21339 A14 2.00286 0.00000 -0.00017 0.00004 -0.00013 2.00273 A15 2.06659 -0.00000 0.00026 0.00004 0.00030 2.06689 A16 1.79322 0.00004 -0.00014 0.00109 0.00094 1.79416 A17 1.99452 -0.00002 0.00059 -0.00030 0.00028 1.99480 A18 1.97449 -0.00000 -0.00043 -0.00039 -0.00082 1.97367 A19 1.86930 -0.00000 0.00100 0.00025 0.00125 1.87055 A20 1.80371 -0.00001 -0.00116 -0.00001 -0.00117 1.80254 A21 2.00081 -0.00000 0.00004 -0.00035 -0.00031 2.00050 D1 1.29172 0.00000 -0.00323 0.00101 -0.00221 1.28951 D2 -3.10837 -0.00000 -0.00091 0.00048 -0.00043 -3.10880 D3 -1.11198 0.00001 -0.00049 0.00062 0.00012 -1.11186 D4 -2.91071 0.00000 -0.00324 0.00095 -0.00228 -2.91299 D5 -1.02761 -0.00000 -0.00092 0.00042 -0.00050 -1.02811 D6 0.96878 0.00000 -0.00050 0.00055 0.00005 0.96883 D7 -0.81960 -0.00000 -0.00337 0.00087 -0.00250 -0.82211 D8 1.06349 -0.00001 -0.00106 0.00034 -0.00072 1.06277 D9 3.05989 0.00000 -0.00064 0.00047 -0.00017 3.05971 D10 -2.54992 0.00002 0.00722 -0.00067 0.00654 -2.54338 D11 0.61320 0.00001 0.00547 0.00007 0.00554 0.61875 D12 1.74673 0.00002 0.00654 -0.00014 0.00640 1.75314 D13 -1.37333 0.00002 0.00480 0.00060 0.00540 -1.36792 D14 -0.16594 0.00000 0.00434 -0.00033 0.00402 -0.16192 D15 2.99718 0.00000 0.00260 0.00042 0.00302 3.00020 D16 1.49903 -0.00000 -0.00753 -0.00024 -0.00777 1.49126 D17 -2.76579 0.00001 -0.00615 0.00058 -0.00557 -2.77135 D18 -0.43355 -0.00001 -0.00593 -0.00065 -0.00659 -0.44014 D19 -1.66479 0.00000 -0.00574 -0.00101 -0.00674 -1.67154 D20 0.35358 0.00002 -0.00436 -0.00019 -0.00454 0.34904 D21 2.68582 -0.00001 -0.00414 -0.00142 -0.00556 2.68025 Item Value Threshold Converged? Maximum Force 0.000060 0.000015 NO RMS Force 0.000014 0.000010 NO Maximum Displacement 0.010992 0.000060 NO RMS Displacement 0.003692 0.000040 NO Predicted change in Energy=-3.315887D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011575 -0.011573 0.008106 2 6 0 -0.009754 0.022885 1.551856 3 6 0 1.274622 0.027568 2.216459 4 6 0 1.598546 -0.597077 3.474504 5 1 0 1.847165 -1.646194 3.173680 6 1 0 2.481707 -0.184878 3.966394 7 1 0 0.727126 -0.722508 4.129562 8 1 0 2.058502 0.586779 1.695086 9 1 0 -0.337158 1.050911 1.861904 10 35 0 -1.354205 -1.159870 2.320635 11 1 0 0.294172 -1.008956 -0.336313 12 1 0 -0.985541 0.221577 -0.367176 13 1 0 0.720659 0.725569 -0.383193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544281 0.000000 3 C 2.544335 1.446147 0.000000 4 C 3.857098 2.582162 1.441453 0.000000 5 H 4.007771 2.977296 2.011357 1.119354 0.000000 6 H 4.669007 3.475707 2.136460 1.091713 1.779462 7 H 4.243093 2.782656 2.126577 1.097364 1.738216 8 H 2.719161 2.148529 1.094995 2.186185 2.686461 9 H 2.164960 1.122568 1.941848 3.010531 3.710310 10 Br 2.920912 1.948712 2.886449 3.219765 3.348577 11 H 1.092363 2.173073 2.924432 4.048871 3.890747 12 H 1.090613 2.162018 3.438189 4.701724 4.904127 13 H 1.095123 2.184418 2.748139 4.171559 4.421043 6 7 8 9 10 6 H 0.000000 7 H 1.842342 0.000000 8 H 2.435857 3.068138 0.000000 9 H 3.728546 3.069200 2.445901 0.000000 10 Br 4.286415 2.792032 3.884413 2.476362 0.000000 11 H 4.896703 4.495947 3.128228 3.077952 3.130382 12 H 5.564786 4.903589 3.694929 2.465156 3.044444 13 H 4.780075 4.739402 2.475546 2.503055 3.894949 11 12 13 11 H 0.000000 12 H 1.775621 0.000000 13 H 1.786803 1.779152 0.000000 Stoichiometry C4H8Br(1+) Framework group C1[X(C4H8Br)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.398975 2.143562 0.217750 2 6 0 -0.507624 0.703327 -0.328805 3 6 0 -1.768692 0.026433 -0.121774 4 6 0 -1.963837 -1.380568 0.123289 5 1 0 -1.829951 -1.460093 1.231758 6 1 0 -2.968130 -1.741501 -0.106839 7 1 0 -1.152127 -2.003106 -0.273926 8 1 0 -2.650830 0.672467 -0.180835 9 1 0 -0.561115 0.770344 -1.448094 10 35 0 1.088438 -0.361769 0.011243 11 1 0 -0.310772 2.121031 1.306313 12 1 0 0.491473 2.616207 -0.198357 13 1 0 -1.279116 2.730042 -0.066306 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8807568 2.3970141 1.5524012 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 328.2872968057 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 7.45D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-5066/614938/Gau-32338.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000075 0.000036 -0.000729 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=21669569. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2728.62342196 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007490 -0.000002632 -0.000003248 2 6 -0.000004561 0.000003375 0.000012308 3 6 -0.000002397 0.000002935 -0.000006654 4 6 0.000005789 -0.000014017 -0.000010982 5 1 -0.000000243 0.000000950 0.000004312 6 1 0.000000027 0.000002012 0.000001324 7 1 -0.000000639 0.000003371 0.000001409 8 1 0.000000014 0.000002904 0.000002394 9 1 -0.000000565 0.000000479 -0.000002125 10 35 -0.000000703 -0.000001025 0.000000140 11 1 -0.000001090 0.000000371 -0.000001581 12 1 -0.000002268 0.000001001 0.000002665 13 1 -0.000000853 0.000000276 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014017 RMS 0.000004369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008576 RMS 0.000002461 Search for a local minimum. Step number 4 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.51D-07 DEPred=-3.32D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 2.08D-02 DXMaxT set to 8.41D-02 ITU= 0 1 1 0 Eigenvalues --- 0.00066 0.00258 0.00454 0.01321 0.02289 Eigenvalues --- 0.03516 0.03927 0.04669 0.04731 0.05112 Eigenvalues --- 0.06497 0.09901 0.11862 0.12434 0.12620 Eigenvalues --- 0.13752 0.14621 0.15805 0.16143 0.17636 Eigenvalues --- 0.20898 0.23844 0.28504 0.29603 0.30004 Eigenvalues --- 0.33752 0.34337 0.34974 0.35036 0.35144 Eigenvalues --- 0.35702 0.36504 0.40549 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-3.01168752D-08. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.31678 -0.32261 0.00583 0.00000 Iteration 1 RMS(Cart)= 0.00100718 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91827 0.00000 0.00025 -0.00005 0.00020 2.91847 R2 2.06427 0.00000 -0.00001 0.00000 -0.00001 2.06426 R3 2.06096 0.00000 0.00000 -0.00000 0.00000 2.06096 R4 2.06948 -0.00000 -0.00001 0.00000 -0.00001 2.06948 R5 2.73282 -0.00000 0.00004 -0.00000 0.00004 2.73286 R6 2.12135 -0.00000 -0.00015 0.00001 -0.00013 2.12121 R7 3.68253 0.00000 -0.00006 0.00003 -0.00003 3.68251 R8 2.72395 0.00000 -0.00001 -0.00000 -0.00001 2.72394 R9 2.06924 0.00000 -0.00000 -0.00000 -0.00000 2.06924 R10 2.11527 -0.00000 -0.00004 -0.00000 -0.00005 2.11522 R11 2.06304 0.00000 -0.00003 -0.00002 -0.00005 2.06299 R12 2.07372 0.00000 0.00008 0.00002 0.00010 2.07382 A1 1.91679 0.00000 0.00004 -0.00000 0.00004 1.91683 A2 1.90349 -0.00000 -0.00016 0.00003 -0.00012 1.90336 A3 1.92955 0.00000 0.00000 -0.00001 -0.00001 1.92955 A4 1.89993 0.00000 0.00004 -0.00000 0.00004 1.89996 A5 1.91179 -0.00000 0.00005 -0.00001 0.00004 1.91182 A6 1.90195 0.00000 0.00003 -0.00001 0.00002 1.90197 A7 2.03445 -0.00001 -0.00048 0.00012 -0.00036 2.03409 A8 1.87608 0.00000 -0.00019 0.00004 -0.00014 1.87594 A9 1.97181 0.00000 -0.00007 0.00001 -0.00006 1.97175 A10 1.70029 0.00000 0.00069 -0.00007 0.00062 1.70091 A11 2.01906 0.00000 0.00000 -0.00005 -0.00005 2.01902 A12 1.81898 -0.00000 0.00026 -0.00009 0.00017 1.81916 A13 2.21339 -0.00000 -0.00005 -0.00005 -0.00010 2.21329 A14 2.00273 0.00000 -0.00003 0.00002 -0.00001 2.00272 A15 2.06689 -0.00000 0.00009 0.00002 0.00011 2.06700 A16 1.79416 0.00001 0.00030 0.00003 0.00033 1.79449 A17 1.99480 -0.00000 0.00007 0.00005 0.00012 1.99492 A18 1.97367 -0.00000 -0.00025 -0.00006 -0.00030 1.97337 A19 1.87055 -0.00000 0.00036 0.00008 0.00044 1.87100 A20 1.80254 -0.00000 -0.00033 -0.00010 -0.00043 1.80211 A21 2.00050 -0.00000 -0.00010 -0.00000 -0.00010 2.00039 D1 1.28951 0.00000 -0.00059 0.00006 -0.00053 1.28898 D2 -3.10880 0.00000 -0.00011 0.00006 -0.00005 -3.10885 D3 -1.11186 0.00000 0.00005 -0.00001 0.00004 -1.11181 D4 -2.91299 -0.00000 -0.00062 0.00008 -0.00054 -2.91353 D5 -1.02811 0.00000 -0.00013 0.00007 -0.00006 -1.02817 D6 0.96883 0.00000 0.00003 0.00000 0.00003 0.96886 D7 -0.82211 -0.00000 -0.00068 0.00008 -0.00060 -0.82271 D8 1.06277 -0.00000 -0.00019 0.00008 -0.00011 1.06266 D9 3.05971 -0.00000 -0.00003 0.00001 -0.00003 3.05969 D10 -2.54338 0.00000 0.00183 -0.00046 0.00138 -2.54200 D11 0.61875 0.00000 0.00158 -0.00036 0.00122 0.61997 D12 1.75314 0.00000 0.00181 -0.00051 0.00130 1.75444 D13 -1.36792 0.00000 0.00155 -0.00041 0.00114 -1.36678 D14 -0.16192 -0.00000 0.00113 -0.00035 0.00077 -0.16115 D15 3.00020 -0.00000 0.00087 -0.00025 0.00062 3.00082 D16 1.49126 -0.00000 -0.00221 -0.00040 -0.00261 1.48865 D17 -2.77135 0.00000 -0.00156 -0.00026 -0.00182 -2.77317 D18 -0.44014 -0.00000 -0.00189 -0.00028 -0.00217 -0.44230 D19 -1.67154 -0.00000 -0.00195 -0.00050 -0.00245 -1.67398 D20 0.34904 0.00000 -0.00129 -0.00036 -0.00166 0.34738 D21 2.68025 -0.00000 -0.00162 -0.00038 -0.00201 2.67825 Item Value Threshold Converged? Maximum Force 0.000009 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.003466 0.000060 NO RMS Displacement 0.001007 0.000040 NO Predicted change in Energy=-1.504787D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011875 -0.011789 0.008268 2 6 0 -0.009923 0.023284 1.552102 3 6 0 1.274508 0.028217 2.216638 4 6 0 1.598769 -0.597310 3.474151 5 1 0 1.845331 -1.646831 3.173135 6 1 0 2.482688 -0.186316 3.965628 7 1 0 0.727551 -0.721699 4.129768 8 1 0 2.058040 0.588220 1.695594 9 1 0 -0.337906 1.051254 1.861465 10 35 0 -1.353943 -1.159957 2.320852 11 1 0 0.295098 -1.009144 -0.335704 12 1 0 -0.985303 0.220686 -0.367272 13 1 0 0.720631 0.725618 -0.383118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544386 0.000000 3 C 2.544159 1.446166 0.000000 4 C 3.856606 2.582111 1.441446 0.000000 5 H 4.006408 2.976407 2.011594 1.119329 0.000000 6 H 4.668627 3.475939 2.136513 1.091686 1.779712 7 H 4.242985 2.782666 2.126406 1.097418 1.737943 8 H 2.719167 2.148537 1.094994 2.186247 2.687717 9 H 2.164890 1.122498 1.942327 3.011516 3.710345 10 Br 2.920924 1.948698 2.886412 3.219500 3.346459 11 H 1.092359 2.173190 2.924007 4.047735 3.888678 12 H 1.090615 2.162020 3.438079 4.701391 4.902508 13 H 1.095119 2.184504 2.748069 4.171305 4.420452 6 7 8 9 10 6 H 0.000000 7 H 1.842303 0.000000 8 H 2.435834 3.067783 0.000000 9 H 3.730259 3.069814 2.445909 0.000000 10 Br 4.286374 2.792287 3.884417 2.476453 0.000000 11 H 4.895310 4.495562 3.128211 3.077903 3.130395 12 H 5.564768 4.903603 3.694920 2.465002 3.044352 13 H 4.779965 4.739294 2.475598 2.502937 3.894958 11 12 13 11 H 0.000000 12 H 1.775642 0.000000 13 H 1.786820 1.779162 0.000000 Stoichiometry C4H8Br(1+) Framework group C1[X(C4H8Br)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.399971 2.143258 0.218184 2 6 0 -0.507794 0.703167 -0.329209 3 6 0 -1.768681 0.025848 -0.122327 4 6 0 -1.963178 -1.381067 0.123700 5 1 0 -1.827097 -1.460494 1.231884 6 1 0 -2.967615 -1.742469 -0.104934 7 1 0 -1.151798 -2.003401 -0.274658 8 1 0 -2.651062 0.671473 -0.182198 9 1 0 -0.560776 0.770902 -1.448408 10 35 0 1.088515 -0.361411 0.011223 11 1 0 -0.312315 2.120239 1.306777 12 1 0 0.490543 2.616345 -0.197286 13 1 0 -1.280159 2.729561 -0.066078 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8810370 2.3971121 1.5525896 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 328.2943824059 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 7.45D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-5066/614938/Gau-32338.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000023 -0.000006 -0.000185 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=21669569. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2728.62342197 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000692 0.000000514 0.000000274 2 6 -0.000000028 -0.000000721 0.000000058 3 6 -0.000000090 -0.000000138 0.000000312 4 6 0.000001492 -0.000002173 -0.000003064 5 1 0.000000202 0.000000005 0.000000124 6 1 0.000000584 0.000000215 0.000000086 7 1 0.000000321 0.000000241 0.000000283 8 1 -0.000000166 0.000000433 0.000000110 9 1 0.000000128 0.000000264 0.000000868 10 35 0.000000141 0.000000042 0.000000277 11 1 -0.000000599 0.000000429 -0.000000061 12 1 -0.000000657 0.000000423 0.000000538 13 1 -0.000000635 0.000000466 0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003064 RMS 0.000000747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001373 RMS 0.000000336 Search for a local minimum. Step number 5 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.43D-09 DEPred=-1.50D-08 R= 4.27D-01 Trust test= 4.27D-01 RLast= 6.10D-03 DXMaxT set to 8.41D-02 ITU= 0 0 1 1 0 Eigenvalues --- 0.00062 0.00256 0.00460 0.01322 0.02264 Eigenvalues --- 0.03516 0.03792 0.04667 0.04731 0.05111 Eigenvalues --- 0.06484 0.09864 0.11858 0.12433 0.12620 Eigenvalues --- 0.13749 0.14620 0.15808 0.16132 0.17638 Eigenvalues --- 0.20913 0.23852 0.28505 0.29601 0.30003 Eigenvalues --- 0.33752 0.34337 0.34974 0.35036 0.35143 Eigenvalues --- 0.35700 0.36505 0.40547 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-6.02175085D-11. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.18058 -0.21436 0.03379 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006961 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91847 -0.00000 0.00001 -0.00000 0.00000 2.91847 R2 2.06426 0.00000 -0.00000 0.00000 -0.00000 2.06426 R3 2.06096 0.00000 0.00000 -0.00000 0.00000 2.06096 R4 2.06948 0.00000 -0.00000 -0.00000 -0.00000 2.06948 R5 2.73286 -0.00000 0.00000 -0.00000 -0.00000 2.73286 R6 2.12121 0.00000 -0.00001 0.00001 0.00000 2.12122 R7 3.68251 -0.00000 0.00000 -0.00001 -0.00001 3.68250 R8 2.72394 -0.00000 -0.00000 0.00000 0.00000 2.72394 R9 2.06924 -0.00000 -0.00000 -0.00000 -0.00000 2.06924 R10 2.11522 -0.00000 -0.00000 -0.00001 -0.00001 2.11521 R11 2.06299 0.00000 -0.00000 0.00000 -0.00000 2.06299 R12 2.07382 0.00000 0.00001 0.00000 0.00001 2.07383 A1 1.91683 -0.00000 0.00000 -0.00000 -0.00000 1.91683 A2 1.90336 0.00000 -0.00000 0.00000 -0.00000 1.90336 A3 1.92955 -0.00000 -0.00000 0.00000 -0.00000 1.92955 A4 1.89996 -0.00000 0.00000 -0.00000 0.00000 1.89997 A5 1.91182 0.00000 0.00000 -0.00000 -0.00000 1.91182 A6 1.90197 0.00000 0.00000 0.00000 0.00000 1.90197 A7 2.03409 0.00000 -0.00001 0.00001 0.00000 2.03409 A8 1.87594 0.00000 -0.00000 0.00000 -0.00000 1.87593 A9 1.97175 -0.00000 -0.00000 0.00000 0.00000 1.97175 A10 1.70091 -0.00000 0.00003 -0.00003 -0.00000 1.70090 A11 2.01902 0.00000 -0.00001 0.00001 0.00000 2.01902 A12 1.81916 -0.00000 0.00000 0.00000 0.00000 1.81916 A13 2.21329 0.00000 -0.00001 0.00000 -0.00001 2.21328 A14 2.00272 0.00000 0.00000 -0.00000 -0.00000 2.00272 A15 2.06700 -0.00000 0.00001 0.00000 0.00001 2.06701 A16 1.79449 0.00000 0.00003 0.00002 0.00005 1.79455 A17 1.99492 -0.00000 0.00001 -0.00001 0.00001 1.99492 A18 1.97337 -0.00000 -0.00003 -0.00001 -0.00004 1.97333 A19 1.87100 0.00000 0.00004 0.00001 0.00005 1.87104 A20 1.80211 -0.00000 -0.00004 0.00000 -0.00004 1.80207 A21 2.00039 -0.00000 -0.00001 -0.00001 -0.00002 2.00037 D1 1.28898 0.00000 -0.00002 0.00002 0.00000 1.28898 D2 -3.10885 -0.00000 0.00001 -0.00001 -0.00001 -3.10885 D3 -1.11181 -0.00000 0.00000 -0.00001 -0.00001 -1.11182 D4 -2.91353 0.00000 -0.00002 0.00002 0.00000 -2.91353 D5 -1.02817 -0.00000 0.00001 -0.00001 -0.00001 -1.02818 D6 0.96886 -0.00000 0.00000 -0.00001 -0.00001 0.96885 D7 -0.82271 0.00000 -0.00002 0.00003 0.00000 -0.82271 D8 1.06266 -0.00000 0.00000 -0.00001 -0.00001 1.06265 D9 3.05969 -0.00000 0.00000 -0.00001 -0.00001 3.05968 D10 -2.54200 -0.00000 0.00003 -0.00002 0.00001 -2.54199 D11 0.61997 0.00000 0.00003 0.00000 0.00003 0.62000 D12 1.75444 -0.00000 0.00002 -0.00000 0.00002 1.75446 D13 -1.36678 0.00000 0.00002 0.00002 0.00004 -1.36674 D14 -0.16115 -0.00000 0.00000 0.00001 0.00002 -0.16113 D15 3.00082 0.00000 0.00001 0.00003 0.00004 3.00086 D16 1.48865 -0.00000 -0.00021 0.00001 -0.00020 1.48845 D17 -2.77317 0.00000 -0.00014 0.00003 -0.00011 -2.77329 D18 -0.44230 -0.00000 -0.00017 -0.00001 -0.00018 -0.44248 D19 -1.67398 -0.00000 -0.00021 -0.00001 -0.00023 -1.67421 D20 0.34738 0.00000 -0.00015 0.00001 -0.00014 0.34724 D21 2.67825 -0.00000 -0.00017 -0.00003 -0.00020 2.67805 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000286 0.000060 NO RMS Displacement 0.000070 0.000040 NO Predicted change in Energy=-1.413255D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011882 -0.011787 0.008264 2 6 0 -0.009914 0.023266 1.552100 3 6 0 1.274517 0.028231 2.216634 4 6 0 1.598787 -0.597317 3.474135 5 1 0 1.845180 -1.646889 3.173180 6 1 0 2.482752 -0.186387 3.965579 7 1 0 0.727571 -0.721572 4.129790 8 1 0 2.058021 0.588292 1.695611 9 1 0 -0.337921 1.051228 1.861472 10 35 0 -1.353902 -1.160012 2.320842 11 1 0 0.295133 -1.009129 -0.335720 12 1 0 -0.985305 0.220663 -0.367269 13 1 0 0.720615 0.725646 -0.383114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544388 0.000000 3 C 2.544159 1.446165 0.000000 4 C 3.856601 2.582104 1.441447 0.000000 5 H 4.006399 2.976356 2.011632 1.119323 0.000000 6 H 4.668622 3.475949 2.136517 1.091685 1.779736 7 H 4.242992 2.782652 2.126387 1.097424 1.737919 8 H 2.719176 2.148536 1.094994 2.186255 2.687852 9 H 2.164888 1.122499 1.942323 3.011514 3.710301 10 Br 2.920925 1.948695 2.886410 3.219485 3.346289 11 H 1.092359 2.173191 2.924007 4.047727 3.888671 12 H 1.090615 2.162020 3.438078 4.701384 4.902466 13 H 1.095119 2.184505 2.748069 4.171305 4.420497 6 7 8 9 10 6 H 0.000000 7 H 1.842294 0.000000 8 H 2.435832 3.067746 0.000000 9 H 3.730302 3.069748 2.445885 0.000000 10 Br 4.286376 2.792320 3.884417 2.476453 0.000000 11 H 4.895279 4.495605 3.128231 3.077902 3.130400 12 H 5.564772 4.903600 3.694924 2.465002 3.044350 13 H 4.779964 4.739281 2.475604 2.502932 3.894958 11 12 13 11 H 0.000000 12 H 1.775643 0.000000 13 H 1.786820 1.779163 0.000000 Stoichiometry C4H8Br(1+) Framework group C1[X(C4H8Br)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.399989 2.143258 0.218187 2 6 0 -0.507802 0.703164 -0.329204 3 6 0 -1.768684 0.025837 -0.122326 4 6 0 -1.963156 -1.381080 0.123713 5 1 0 -1.826875 -1.460587 1.231860 6 1 0 -2.967614 -1.742485 -0.104818 7 1 0 -1.151827 -2.003389 -0.274804 8 1 0 -2.651070 0.671451 -0.182235 9 1 0 -0.560788 0.770902 -1.448404 10 35 0 1.088513 -0.361403 0.011222 11 1 0 -0.312337 2.120240 1.306780 12 1 0 0.490523 2.616348 -0.197281 13 1 0 -1.280181 2.729554 -0.066078 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8810317 2.3971299 1.5525965 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 328.2948406570 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 7.45D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-5066/614938/Gau-32338.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000001 -0.000002 -0.000005 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=21669569. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2728.62342197 A.U. after 5 cycles NFock= 5 Conv=0.73D-08 -V/T= 2.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000667 0.000000386 0.000000301 2 6 -0.000000000 0.000000329 0.000000097 3 6 0.000000191 -0.000000332 -0.000000018 4 6 0.000000447 -0.000000111 -0.000000306 5 1 0.000000435 -0.000000298 -0.000000722 6 1 0.000000662 -0.000000493 -0.000000548 7 1 0.000000697 -0.000000508 -0.000000139 8 1 -0.000000035 -0.000000015 -0.000000262 9 1 -0.000000070 -0.000000168 0.000000531 10 35 0.000000243 -0.000000171 0.000000397 11 1 -0.000000616 0.000000465 -0.000000049 12 1 -0.000000617 0.000000447 0.000000545 13 1 -0.000000669 0.000000469 0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000722 RMS 0.000000411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000055 Search for a local minimum. Step number 6 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 1.90D-10 DEPred=-1.41D-10 R=-1.34D+00 Trust test=-1.34D+00 RLast= 4.59D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 1 1 0 Eigenvalues --- 0.00060 0.00253 0.00422 0.01369 0.02240 Eigenvalues --- 0.03511 0.03803 0.04667 0.04730 0.05111 Eigenvalues --- 0.06485 0.09894 0.11859 0.12430 0.12621 Eigenvalues --- 0.13741 0.14622 0.15799 0.16146 0.17643 Eigenvalues --- 0.20897 0.23896 0.28521 0.29601 0.30004 Eigenvalues --- 0.33720 0.34337 0.34975 0.35036 0.35126 Eigenvalues --- 0.35702 0.36496 0.40537 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-1.15527210D-12. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 0.96294 0.03706 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00000683 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91847 -0.00000 -0.00000 -0.00000 -0.00000 2.91847 R2 2.06426 -0.00000 0.00000 0.00000 0.00000 2.06426 R3 2.06096 -0.00000 -0.00000 -0.00000 -0.00000 2.06096 R4 2.06948 -0.00000 0.00000 0.00000 0.00000 2.06948 R5 2.73286 0.00000 0.00000 0.00000 0.00000 2.73286 R6 2.12122 -0.00000 -0.00000 -0.00000 -0.00000 2.12121 R7 3.68250 -0.00000 0.00000 0.00000 0.00000 3.68250 R8 2.72394 -0.00000 -0.00000 -0.00000 -0.00000 2.72394 R9 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R10 2.11521 0.00000 0.00000 -0.00000 0.00000 2.11521 R11 2.06299 -0.00000 0.00000 -0.00000 0.00000 2.06299 R12 2.07383 0.00000 -0.00000 0.00000 -0.00000 2.07383 A1 1.91683 -0.00000 0.00000 0.00000 0.00000 1.91683 A2 1.90336 0.00000 0.00000 0.00000 0.00000 1.90336 A3 1.92955 -0.00000 0.00000 -0.00000 -0.00000 1.92955 A4 1.89997 -0.00000 -0.00000 -0.00000 -0.00000 1.89997 A5 1.91182 0.00000 0.00000 -0.00000 -0.00000 1.91182 A6 1.90197 -0.00000 -0.00000 -0.00000 -0.00000 1.90197 A7 2.03409 0.00000 -0.00000 0.00000 0.00000 2.03409 A8 1.87593 -0.00000 0.00000 0.00000 0.00000 1.87593 A9 1.97175 0.00000 -0.00000 0.00000 0.00000 1.97176 A10 1.70090 0.00000 0.00000 -0.00000 -0.00000 1.70090 A11 2.01902 -0.00000 -0.00000 -0.00000 -0.00000 2.01902 A12 1.81916 0.00000 -0.00000 -0.00000 -0.00000 1.81916 A13 2.21328 -0.00000 0.00000 -0.00000 -0.00000 2.21328 A14 2.00272 0.00000 0.00000 0.00000 0.00000 2.00272 A15 2.06701 0.00000 -0.00000 0.00000 -0.00000 2.06701 A16 1.79455 -0.00000 -0.00000 0.00000 -0.00000 1.79455 A17 1.99492 0.00000 -0.00000 0.00000 0.00000 1.99492 A18 1.97333 0.00000 0.00000 -0.00000 0.00000 1.97333 A19 1.87104 -0.00000 -0.00000 0.00000 -0.00000 1.87104 A20 1.80207 0.00000 0.00000 -0.00000 0.00000 1.80207 A21 2.00037 -0.00000 0.00000 -0.00000 0.00000 2.00037 D1 1.28898 -0.00000 -0.00000 0.00000 0.00000 1.28898 D2 -3.10885 0.00000 0.00000 0.00000 0.00000 -3.10885 D3 -1.11182 0.00000 0.00000 0.00000 0.00000 -1.11182 D4 -2.91353 -0.00000 -0.00000 0.00000 0.00000 -2.91353 D5 -1.02818 0.00000 0.00000 0.00000 0.00000 -1.02817 D6 0.96885 0.00000 0.00000 0.00000 0.00000 0.96886 D7 -0.82271 -0.00000 -0.00000 0.00000 0.00000 -0.82271 D8 1.06265 0.00000 0.00000 0.00000 0.00000 1.06265 D9 3.05968 0.00000 0.00000 0.00000 0.00000 3.05968 D10 -2.54199 -0.00000 -0.00000 -0.00001 -0.00001 -2.54200 D11 0.62000 -0.00000 -0.00000 -0.00001 -0.00001 0.61999 D12 1.75446 -0.00000 -0.00000 -0.00002 -0.00002 1.75444 D13 -1.36674 -0.00000 -0.00000 -0.00001 -0.00001 -1.36675 D14 -0.16113 -0.00000 -0.00000 -0.00001 -0.00001 -0.16114 D15 3.00086 -0.00000 -0.00000 -0.00001 -0.00001 3.00085 D16 1.48845 0.00000 0.00001 -0.00000 0.00001 1.48845 D17 -2.77329 -0.00000 0.00000 0.00000 0.00000 -2.77328 D18 -0.44248 0.00000 0.00001 -0.00000 0.00001 -0.44247 D19 -1.67421 -0.00000 0.00001 -0.00000 0.00001 -1.67421 D20 0.34724 -0.00000 0.00001 -0.00000 0.00000 0.34724 D21 2.67805 0.00000 0.00001 -0.00000 0.00000 2.67805 Item Value Threshold Converged? Maximum Force 0.000000 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000023 0.000060 YES RMS Displacement 0.000007 0.000040 YES Predicted change in Energy=-2.675665D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5444 -DE/DX = 0.0 ! ! R2 R(1,11) 1.0924 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0906 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0951 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4462 -DE/DX = 0.0 ! ! R6 R(2,9) 1.1225 -DE/DX = 0.0 ! ! R7 R(2,10) 1.9487 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4414 -DE/DX = 0.0 ! ! R9 R(3,8) 1.095 -DE/DX = 0.0 ! ! R10 R(4,5) 1.1193 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0917 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0974 -DE/DX = 0.0 ! ! A1 A(2,1,11) 109.8263 -DE/DX = 0.0 ! ! A2 A(2,1,12) 109.0545 -DE/DX = 0.0 ! ! A3 A(2,1,13) 110.555 -DE/DX = 0.0 ! ! A4 A(11,1,12) 108.86 -DE/DX = 0.0 ! ! A5 A(11,1,13) 109.5393 -DE/DX = 0.0 ! ! A6 A(12,1,13) 108.9749 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.5445 -DE/DX = 0.0 ! ! A8 A(1,2,9) 107.4829 -DE/DX = 0.0 ! ! A9 A(1,2,10) 112.9732 -DE/DX = 0.0 ! ! A10 A(3,2,9) 97.4546 -DE/DX = 0.0 ! ! A11 A(3,2,10) 115.6812 -DE/DX = 0.0 ! ! A12 A(9,2,10) 104.2301 -DE/DX = 0.0 ! ! A13 A(2,3,4) 126.8117 -DE/DX = 0.0 ! ! A14 A(2,3,8) 114.7474 -DE/DX = 0.0 ! ! A15 A(4,3,8) 118.431 -DE/DX = 0.0 ! ! A16 A(3,4,5) 102.8199 -DE/DX = 0.0 ! ! A17 A(3,4,6) 114.3007 -DE/DX = 0.0 ! ! A18 A(3,4,7) 113.0636 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.203 -DE/DX = 0.0 ! ! A20 A(5,4,7) 103.2512 -DE/DX = 0.0 ! ! A21 A(6,4,7) 114.6129 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) 73.8529 -DE/DX = 0.0 ! ! D2 D(11,1,2,9) -178.1242 -DE/DX = 0.0 ! ! D3 D(11,1,2,10) -63.7027 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) -166.9331 -DE/DX = 0.0 ! ! D5 D(12,1,2,9) -58.9102 -DE/DX = 0.0 ! ! D6 D(12,1,2,10) 55.5113 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) -47.1376 -DE/DX = 0.0 ! ! D8 D(13,1,2,9) 60.8853 -DE/DX = 0.0 ! ! D9 D(13,1,2,10) 175.3068 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -145.6454 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) 35.5234 -DE/DX = 0.0 ! ! D12 D(9,2,3,4) 100.5231 -DE/DX = 0.0 ! ! D13 D(9,2,3,8) -78.3082 -DE/DX = 0.0 ! ! D14 D(10,2,3,4) -9.2322 -DE/DX = 0.0 ! ! D15 D(10,2,3,8) 171.9365 -DE/DX = 0.0 ! ! D16 D(2,3,4,5) 85.2817 -DE/DX = 0.0 ! ! D17 D(2,3,4,6) -158.8975 -DE/DX = 0.0 ! ! D18 D(2,3,4,7) -25.3522 -DE/DX = 0.0 ! ! D19 D(8,3,4,5) -95.9253 -DE/DX = 0.0 ! ! D20 D(8,3,4,6) 19.8954 -DE/DX = 0.0 ! ! D21 D(8,3,4,7) 153.4408 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011882 -0.011787 0.008264 2 6 0 -0.009914 0.023266 1.552100 3 6 0 1.274517 0.028231 2.216634 4 6 0 1.598787 -0.597317 3.474135 5 1 0 1.845180 -1.646889 3.173180 6 1 0 2.482752 -0.186387 3.965579 7 1 0 0.727571 -0.721572 4.129790 8 1 0 2.058021 0.588292 1.695611 9 1 0 -0.337921 1.051228 1.861472 10 35 0 -1.353902 -1.160012 2.320842 11 1 0 0.295133 -1.009129 -0.335720 12 1 0 -0.985305 0.220663 -0.367269 13 1 0 0.720615 0.725646 -0.383114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544388 0.000000 3 C 2.544159 1.446165 0.000000 4 C 3.856601 2.582104 1.441447 0.000000 5 H 4.006399 2.976356 2.011632 1.119323 0.000000 6 H 4.668622 3.475949 2.136517 1.091685 1.779736 7 H 4.242992 2.782652 2.126387 1.097424 1.737919 8 H 2.719176 2.148536 1.094994 2.186255 2.687852 9 H 2.164888 1.122499 1.942323 3.011514 3.710301 10 Br 2.920925 1.948695 2.886410 3.219485 3.346289 11 H 1.092359 2.173191 2.924007 4.047727 3.888671 12 H 1.090615 2.162020 3.438078 4.701384 4.902466 13 H 1.095119 2.184505 2.748069 4.171305 4.420497 6 7 8 9 10 6 H 0.000000 7 H 1.842294 0.000000 8 H 2.435832 3.067746 0.000000 9 H 3.730302 3.069748 2.445885 0.000000 10 Br 4.286376 2.792320 3.884417 2.476453 0.000000 11 H 4.895279 4.495605 3.128231 3.077902 3.130400 12 H 5.564772 4.903600 3.694924 2.465002 3.044350 13 H 4.779964 4.739281 2.475604 2.502932 3.894958 11 12 13 11 H 0.000000 12 H 1.775643 0.000000 13 H 1.786820 1.779163 0.000000 Stoichiometry C4H8Br(1+) Framework group C1[X(C4H8Br)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.399989 2.143258 0.218187 2 6 0 -0.507802 0.703164 -0.329204 3 6 0 -1.768684 0.025837 -0.122326 4 6 0 -1.963156 -1.381080 0.123713 5 1 0 -1.826875 -1.460587 1.231860 6 1 0 -2.967614 -1.742485 -0.104818 7 1 0 -1.151827 -2.003389 -0.274804 8 1 0 -2.651070 0.671451 -0.182235 9 1 0 -0.560788 0.770902 -1.448404 10 35 0 1.088513 -0.361403 0.011222 11 1 0 -0.312337 2.120240 1.306780 12 1 0 0.490523 2.616348 -0.197281 13 1 0 -1.280181 2.729554 -0.066078 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8810317 2.3971299 1.5525965 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.09136 -62.05335 -56.57431 -56.56997 -56.56983 Alpha occ. eigenvalues -- -10.52319 -10.47320 -10.41588 -10.37982 -8.76455 Alpha occ. eigenvalues -- -6.71949 -6.70504 -6.70462 -2.83487 -2.83092 Alpha occ. eigenvalues -- -2.83060 -2.81907 -2.81907 -1.08027 -0.98682 Alpha occ. eigenvalues -- -0.92805 -0.87021 -0.78533 -0.70912 -0.67261 Alpha occ. eigenvalues -- -0.65975 -0.63028 -0.60449 -0.58482 -0.56449 Alpha occ. eigenvalues -- -0.55346 -0.46245 -0.46032 Alpha virt. eigenvalues -- -0.34215 -0.18815 -0.11025 -0.08463 -0.06535 Alpha virt. eigenvalues -- -0.04444 -0.02995 -0.02125 0.00003 0.00416 Alpha virt. eigenvalues -- 0.00736 0.06874 0.08060 0.12997 0.22791 Alpha virt. eigenvalues -- 0.24269 0.25837 0.27292 0.28847 0.30907 Alpha virt. eigenvalues -- 0.32982 0.33699 0.35223 0.36140 0.40135 Alpha virt. eigenvalues -- 0.40899 0.48230 0.48694 0.51975 0.55460 Alpha virt. eigenvalues -- 0.57054 0.58144 0.62802 0.66141 0.66424 Alpha virt. eigenvalues -- 0.68869 0.71826 0.73238 0.73922 0.77392 Alpha virt. eigenvalues -- 0.78863 0.79372 0.86149 1.03255 1.12710 Alpha virt. eigenvalues -- 1.15071 1.27513 1.37609 1.38955 1.44115 Alpha virt. eigenvalues -- 1.55361 1.59899 1.67271 1.72231 1.76149 Alpha virt. eigenvalues -- 1.80574 1.83956 1.93215 1.97163 1.98328 Alpha virt. eigenvalues -- 2.06272 2.08604 2.20055 2.22364 2.35305 Alpha virt. eigenvalues -- 2.45885 2.55614 3.85314 3.97830 4.09407 Alpha virt. eigenvalues -- 4.22456 8.45386 73.14925 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.138801 0.309209 -0.039659 0.002924 -0.000449 -0.000042 2 C 0.309209 5.154414 0.328849 -0.047047 -0.002919 0.003777 3 C -0.039659 0.328849 5.045703 0.390343 -0.015020 -0.023774 4 C 0.002924 -0.047047 0.390343 5.175419 0.327759 0.363172 5 H -0.000449 -0.002919 -0.015020 0.327759 0.424248 -0.015659 6 H -0.000042 0.003777 -0.023774 0.363172 -0.015659 0.427512 7 H 0.000304 -0.005064 -0.033465 0.364845 -0.015233 -0.015302 8 H -0.001271 -0.035002 0.348331 -0.032199 0.001539 -0.003067 9 H -0.024696 0.329006 -0.031842 -0.000568 0.000605 -0.000310 10 Br -0.050613 0.303434 -0.071966 -0.006517 0.001878 0.000890 11 H 0.383457 -0.032547 -0.007429 0.000005 0.000210 -0.000006 12 H 0.378828 -0.024869 0.004532 -0.000101 0.000000 0.000001 13 H 0.361014 -0.029524 -0.002178 0.000104 0.000005 -0.000005 7 8 9 10 11 12 1 C 0.000304 -0.001271 -0.024696 -0.050613 0.383457 0.378828 2 C -0.005064 -0.035002 0.329006 0.303434 -0.032547 -0.024869 3 C -0.033465 0.348331 -0.031842 -0.071966 -0.007429 0.004532 4 C 0.364845 -0.032199 -0.000568 -0.006517 0.000005 -0.000101 5 H -0.015233 0.001539 0.000605 0.001878 0.000210 0.000000 6 H -0.015302 -0.003067 -0.000310 0.000890 -0.000006 0.000001 7 H 0.411832 0.002633 -0.000647 0.014090 -0.000008 0.000001 8 H 0.002633 0.435305 -0.000104 0.003279 -0.000088 -0.000013 9 H -0.000647 -0.000104 0.456931 -0.031302 0.003596 -0.006129 10 Br 0.014090 0.003279 -0.031302 34.778224 -0.000559 -0.000366 11 H -0.000008 -0.000088 0.003596 -0.000559 0.469850 -0.021594 12 H 0.000001 -0.000013 -0.006129 -0.000366 -0.021594 0.453246 13 H -0.000014 0.003519 -0.001449 0.003810 -0.022122 -0.021323 13 1 C 0.361014 2 C -0.029524 3 C -0.002178 4 C 0.000104 5 H 0.000005 6 H -0.000005 7 H -0.000014 8 H 0.003519 9 H -0.001449 10 Br 0.003810 11 H -0.022122 12 H -0.021323 13 H 0.504733 Mulliken charges: 1 1 C -0.457808 2 C -0.251716 3 C 0.107573 4 C -0.538140 5 H 0.293036 6 H 0.262814 7 H 0.276027 8 H 0.277136 9 H 0.306909 10 Br 0.055720 11 H 0.227233 12 H 0.237786 13 H 0.203431 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.210641 2 C 0.055193 3 C 0.384709 4 C 0.293737 10 Br 0.055720 Electronic spatial extent (au): = 752.7515 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.7773 Y= 0.6589 Z= -0.3877 Tot= 6.8203 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4105 YY= -31.4160 ZZ= -39.0246 XY= 1.7947 XZ= 0.1940 YZ= -1.5034 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.5399 YY= 0.5344 ZZ= -7.0743 XY= 1.7947 XZ= 0.1940 YZ= -1.5034 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.8486 YYY= -5.4059 ZZZ= 0.3212 XYY= -0.2250 XXY= -12.4964 XXZ= 0.8739 XZZ= 6.0183 YZZ= -2.5694 YYZ= 1.3942 XYZ= 1.7164 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -360.2432 YYYY= -331.2521 ZZZZ= -59.7583 XXXY= 1.5477 XXXZ= 4.6071 YYYX= -1.3172 YYYZ= -0.9397 ZZZX= -1.6383 ZZZY= -3.7029 XXYY= -110.4943 XXZZ= -86.0471 YYZZ= -69.7110 XXYZ= -5.4483 YYXZ= -1.5979 ZZXY= -1.4210 N-N= 3.282948406570D+02 E-N=-7.139151709242D+03 KE= 2.711316884936D+03 B after Tr= 0.006313 -0.006428 -0.011069 Rot= 0.999996 -0.001385 0.001238 -0.002011 Ang= -0.31 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 H,3,B7,2,A6,1,D5,0 H,2,B8,1,A7,3,D6,0 Br,2,B9,1,A8,3,D7,0 H,1,B10,2,A9,3,D8,0 H,1,B11,2,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 Variables: B1=1.54438759 B2=1.44616499 B3=1.44144716 B4=1.11932313 B5=1.09168481 B6=1.0974241 B7=1.09499404 B8=1.12249873 B9=1.94869546 B10=1.09235903 B11=1.09061465 B12=1.09511911 A1=116.54454653 A2=126.8117463 A3=102.81994882 A4=114.30069272 A5=113.06359338 A6=114.74739831 A7=107.48292584 A8=112.97323805 A9=109.82631445 A10=109.0544828 A11=110.55496824 D1=-145.6453994 D2=85.28172821 D3=-158.89754674 D4=-25.35219641 D5=35.52337638 D6=108.02289281 D7=-137.555607 D8=73.85294248 D9=-166.93310026 D10=-47.13760133 1\1\GINC-COMPUTE-2-43\FOpt\RB3LYP\6-31G(d)\C4H8Br1(1+)\AOWEN4\29-Aug-2 019\0\\#N B3LYP/6-31G(d) OPT=(maxstep=1,maxcycles=50,Tight,CalcFC) Geo m=Connectivity int=ultrafine FREQ\\C4H8Br 3-dehydro-2-bromobutane+ fix ed Br TS rirc\\1,1\C,0.0118816242,-0.0117868173,0.0082641358\C,-0.0099 143447,0.0232664315,1.5521000186\C,1.2745168923,0.0282305402,2.2166336 389\C,1.5987869155,-0.5973170136,3.4741347832\H,1.8451795311,-1.646888 9543,3.1731801655\H,2.4827523534,-0.1863869844,3.965578928\H,0.7275712 025,-0.7215716863,4.1297898809\H,2.0580207654,0.5882921908,1.695611004 4\H,-0.3379206197,1.0512275286,1.8614723971\Br,-1.3539020206,-1.160011 5631,2.3208420393\H,0.2951333924,-1.0091291673,-0.3357197667\H,-0.9853 054699,0.2206631732,-0.367269103\H,0.720614614,0.7256457696,-0.3831136 757\\Version=ES64L-G16RevB.01\State=1-A\HF=-2728.623422\RMSD=7.349e-09 \RMSF=4.114e-07\Dipole=2.4478015,1.099215,0.008091\Quadrupole=3.763051 5,-3.0740178,-0.6890337,2.5898024,2.5073609,-1.9352642\PG=C01 [X(C4H8B r1)]\\@ MEMORIES ARE LIKE AN ENGLISH GRAMMER LESSON - PRESENT TENSE, AND PAST PERFECT. Job cpu time: 0 days 0 hours 10 minutes 26.3 seconds. Elapsed time: 0 days 0 hours 1 minutes 47.1 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 29 11:42:40 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/6=50,7=10,8=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/6=50,7=10,8=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-5066/614938/Gau-32338.chk" ------------------------------------------------ C4H8Br 3-dehydro-2-bromobutane+ fixed Br TS rirc ------------------------------------------------ Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0118816242,-0.0117868173,0.0082641358 C,0,-0.0099143447,0.0232664315,1.5521000186 C,0,1.2745168923,0.0282305402,2.2166336389 C,0,1.5987869155,-0.5973170136,3.4741347832 H,0,1.8451795311,-1.6468889543,3.1731801655 H,0,2.4827523534,-0.1863869844,3.965578928 H,0,0.7275712025,-0.7215716863,4.1297898809 H,0,2.0580207654,0.5882921908,1.6956110044 H,0,-0.3379206197,1.0512275286,1.8614723971 Br,0,-1.3539020206,-1.1600115631,2.3208420393 H,0,0.2951333924,-1.0091291673,-0.3357197667 H,0,-0.9853054699,0.2206631732,-0.367269103 H,0,0.720614614,0.7256457696,-0.3831136757 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5444 calculate D2E/DX2 analytically ! ! R2 R(1,11) 1.0924 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0906 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.0951 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4462 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.1225 calculate D2E/DX2 analytically ! ! R7 R(2,10) 1.9487 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4414 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.095 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.1193 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0917 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0974 calculate D2E/DX2 analytically ! ! A1 A(2,1,11) 109.8263 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 109.0545 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 110.555 calculate D2E/DX2 analytically ! ! A4 A(11,1,12) 108.86 calculate D2E/DX2 analytically ! ! A5 A(11,1,13) 109.5393 calculate D2E/DX2 analytically ! ! A6 A(12,1,13) 108.9749 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 116.5445 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 107.4829 calculate D2E/DX2 analytically ! ! A9 A(1,2,10) 112.9732 calculate D2E/DX2 analytically ! ! A10 A(3,2,9) 97.4546 calculate D2E/DX2 analytically ! ! A11 A(3,2,10) 115.6812 calculate D2E/DX2 analytically ! ! A12 A(9,2,10) 104.2301 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 126.8117 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 114.7474 calculate D2E/DX2 analytically ! ! A15 A(4,3,8) 118.431 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 102.8199 calculate D2E/DX2 analytically ! ! A17 A(3,4,6) 114.3007 calculate D2E/DX2 analytically ! ! A18 A(3,4,7) 113.0636 calculate D2E/DX2 analytically ! ! A19 A(5,4,6) 107.203 calculate D2E/DX2 analytically ! ! A20 A(5,4,7) 103.2512 calculate D2E/DX2 analytically ! ! A21 A(6,4,7) 114.6129 calculate D2E/DX2 analytically ! ! D1 D(11,1,2,3) 73.8529 calculate D2E/DX2 analytically ! ! D2 D(11,1,2,9) -178.1242 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,10) -63.7027 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,3) -166.9331 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,9) -58.9102 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,10) 55.5113 calculate D2E/DX2 analytically ! ! D7 D(13,1,2,3) -47.1376 calculate D2E/DX2 analytically ! ! D8 D(13,1,2,9) 60.8853 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,10) 175.3068 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -145.6454 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) 35.5234 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,4) 100.5231 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,8) -78.3082 calculate D2E/DX2 analytically ! ! D14 D(10,2,3,4) -9.2322 calculate D2E/DX2 analytically ! ! D15 D(10,2,3,8) 171.9365 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,5) 85.2817 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,6) -158.8975 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,7) -25.3522 calculate D2E/DX2 analytically ! ! D19 D(8,3,4,5) -95.9253 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,6) 19.8954 calculate D2E/DX2 analytically ! ! D21 D(8,3,4,7) 153.4408 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=1.00D-02 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011882 -0.011787 0.008264 2 6 0 -0.009914 0.023266 1.552100 3 6 0 1.274517 0.028231 2.216634 4 6 0 1.598787 -0.597317 3.474135 5 1 0 1.845180 -1.646889 3.173180 6 1 0 2.482752 -0.186387 3.965579 7 1 0 0.727571 -0.721572 4.129790 8 1 0 2.058021 0.588292 1.695611 9 1 0 -0.337921 1.051228 1.861472 10 35 0 -1.353902 -1.160012 2.320842 11 1 0 0.295133 -1.009129 -0.335720 12 1 0 -0.985305 0.220663 -0.367269 13 1 0 0.720615 0.725646 -0.383114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544388 0.000000 3 C 2.544159 1.446165 0.000000 4 C 3.856601 2.582104 1.441447 0.000000 5 H 4.006399 2.976356 2.011632 1.119323 0.000000 6 H 4.668622 3.475949 2.136517 1.091685 1.779736 7 H 4.242992 2.782652 2.126387 1.097424 1.737919 8 H 2.719176 2.148536 1.094994 2.186255 2.687852 9 H 2.164888 1.122499 1.942323 3.011514 3.710301 10 Br 2.920925 1.948695 2.886410 3.219485 3.346289 11 H 1.092359 2.173191 2.924007 4.047727 3.888671 12 H 1.090615 2.162020 3.438078 4.701384 4.902466 13 H 1.095119 2.184505 2.748069 4.171305 4.420497 6 7 8 9 10 6 H 0.000000 7 H 1.842294 0.000000 8 H 2.435832 3.067746 0.000000 9 H 3.730302 3.069748 2.445885 0.000000 10 Br 4.286376 2.792320 3.884417 2.476453 0.000000 11 H 4.895279 4.495605 3.128231 3.077902 3.130400 12 H 5.564772 4.903600 3.694924 2.465002 3.044350 13 H 4.779964 4.739281 2.475604 2.502932 3.894958 11 12 13 11 H 0.000000 12 H 1.775643 0.000000 13 H 1.786820 1.779163 0.000000 Stoichiometry C4H8Br(1+) Framework group C1[X(C4H8Br)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.399989 2.143258 0.218187 2 6 0 -0.507802 0.703164 -0.329204 3 6 0 -1.768684 0.025837 -0.122326 4 6 0 -1.963156 -1.381080 0.123713 5 1 0 -1.826875 -1.460587 1.231860 6 1 0 -2.967614 -1.742485 -0.104818 7 1 0 -1.151827 -2.003389 -0.274804 8 1 0 -2.651070 0.671451 -0.182235 9 1 0 -0.560788 0.770902 -1.448404 10 35 0 1.088513 -0.361403 0.011222 11 1 0 -0.312337 2.120240 1.306780 12 1 0 0.490523 2.616348 -0.197281 13 1 0 -1.280181 2.729554 -0.066078 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8810317 2.3971299 1.5525965 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 328.2948406570 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 7.45D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-5066/614938/Gau-32338.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=21669569. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2728.62342197 A.U. after 1 cycles NFock= 1 Conv=0.49D-08 -V/T= 2.0064 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 106 NOA= 33 NOB= 33 NVA= 73 NVB= 73 **** Warning!!: The largest alpha MO coefficient is 0.19721879D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=21661665. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 5.74D-15 2.38D-09 XBig12= 9.88D+01 6.83D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 5.74D-15 2.38D-09 XBig12= 7.50D+00 5.56D-01. 39 vectors produced by pass 2 Test12= 5.74D-15 2.38D-09 XBig12= 2.09D-01 7.63D-02. 39 vectors produced by pass 3 Test12= 5.74D-15 2.38D-09 XBig12= 7.04D-04 3.55D-03. 39 vectors produced by pass 4 Test12= 5.74D-15 2.38D-09 XBig12= 6.58D-07 1.01D-04. 17 vectors produced by pass 5 Test12= 5.74D-15 2.38D-09 XBig12= 3.62D-10 2.47D-06. 3 vectors produced by pass 6 Test12= 5.74D-15 2.38D-09 XBig12= 2.11D-13 5.29D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 215 with 42 vectors. Isotropic polarizability for W= 0.000000 60.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.09136 -62.05335 -56.57431 -56.56997 -56.56983 Alpha occ. eigenvalues -- -10.52319 -10.47320 -10.41588 -10.37982 -8.76455 Alpha occ. eigenvalues -- -6.71949 -6.70504 -6.70462 -2.83487 -2.83092 Alpha occ. eigenvalues -- -2.83060 -2.81907 -2.81907 -1.08027 -0.98682 Alpha occ. eigenvalues -- -0.92805 -0.87021 -0.78533 -0.70912 -0.67261 Alpha occ. eigenvalues -- -0.65975 -0.63028 -0.60449 -0.58482 -0.56449 Alpha occ. eigenvalues -- -0.55346 -0.46245 -0.46032 Alpha virt. eigenvalues -- -0.34215 -0.18815 -0.11025 -0.08463 -0.06535 Alpha virt. eigenvalues -- -0.04444 -0.02995 -0.02125 0.00003 0.00416 Alpha virt. eigenvalues -- 0.00736 0.06874 0.08060 0.12997 0.22791 Alpha virt. eigenvalues -- 0.24269 0.25837 0.27292 0.28847 0.30907 Alpha virt. eigenvalues -- 0.32982 0.33699 0.35223 0.36140 0.40135 Alpha virt. eigenvalues -- 0.40899 0.48230 0.48694 0.51975 0.55460 Alpha virt. eigenvalues -- 0.57054 0.58144 0.62802 0.66141 0.66424 Alpha virt. eigenvalues -- 0.68869 0.71826 0.73238 0.73922 0.77392 Alpha virt. eigenvalues -- 0.78863 0.79372 0.86149 1.03255 1.12710 Alpha virt. eigenvalues -- 1.15071 1.27513 1.37609 1.38955 1.44115 Alpha virt. eigenvalues -- 1.55361 1.59899 1.67271 1.72231 1.76149 Alpha virt. eigenvalues -- 1.80574 1.83956 1.93215 1.97163 1.98328 Alpha virt. eigenvalues -- 2.06272 2.08604 2.20055 2.22364 2.35305 Alpha virt. eigenvalues -- 2.45885 2.55613 3.85314 3.97830 4.09407 Alpha virt. eigenvalues -- 4.22456 8.45386 73.14925 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.138801 0.309209 -0.039659 0.002924 -0.000449 -0.000042 2 C 0.309209 5.154415 0.328849 -0.047047 -0.002919 0.003777 3 C -0.039659 0.328849 5.045703 0.390343 -0.015020 -0.023774 4 C 0.002924 -0.047047 0.390343 5.175419 0.327759 0.363172 5 H -0.000449 -0.002919 -0.015020 0.327759 0.424248 -0.015659 6 H -0.000042 0.003777 -0.023774 0.363172 -0.015659 0.427512 7 H 0.000304 -0.005064 -0.033465 0.364845 -0.015233 -0.015302 8 H -0.001271 -0.035002 0.348331 -0.032199 0.001539 -0.003067 9 H -0.024696 0.329006 -0.031842 -0.000568 0.000605 -0.000310 10 Br -0.050613 0.303434 -0.071966 -0.006517 0.001878 0.000890 11 H 0.383457 -0.032547 -0.007429 0.000005 0.000210 -0.000006 12 H 0.378828 -0.024869 0.004532 -0.000101 0.000000 0.000001 13 H 0.361014 -0.029524 -0.002178 0.000104 0.000005 -0.000005 7 8 9 10 11 12 1 C 0.000304 -0.001271 -0.024696 -0.050613 0.383457 0.378828 2 C -0.005064 -0.035002 0.329006 0.303434 -0.032547 -0.024869 3 C -0.033465 0.348331 -0.031842 -0.071966 -0.007429 0.004532 4 C 0.364845 -0.032199 -0.000568 -0.006517 0.000005 -0.000101 5 H -0.015233 0.001539 0.000605 0.001878 0.000210 0.000000 6 H -0.015302 -0.003067 -0.000310 0.000890 -0.000006 0.000001 7 H 0.411832 0.002633 -0.000647 0.014090 -0.000008 0.000001 8 H 0.002633 0.435305 -0.000104 0.003279 -0.000088 -0.000013 9 H -0.000647 -0.000104 0.456931 -0.031302 0.003596 -0.006129 10 Br 0.014090 0.003279 -0.031302 34.778223 -0.000559 -0.000366 11 H -0.000008 -0.000088 0.003596 -0.000559 0.469850 -0.021594 12 H 0.000001 -0.000013 -0.006129 -0.000366 -0.021594 0.453246 13 H -0.000014 0.003519 -0.001449 0.003810 -0.022122 -0.021323 13 1 C 0.361014 2 C -0.029524 3 C -0.002178 4 C 0.000104 5 H 0.000005 6 H -0.000005 7 H -0.000014 8 H 0.003519 9 H -0.001449 10 Br 0.003810 11 H -0.022122 12 H -0.021323 13 H 0.504733 Mulliken charges: 1 1 C -0.457808 2 C -0.251717 3 C 0.107572 4 C -0.538140 5 H 0.293036 6 H 0.262814 7 H 0.276027 8 H 0.277136 9 H 0.306909 10 Br 0.055720 11 H 0.227233 12 H 0.237786 13 H 0.203431 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.210642 2 C 0.055192 3 C 0.384709 4 C 0.293737 10 Br 0.055720 APT charges: 1 1 C 0.116418 2 C -0.040036 3 C 0.494630 4 C -0.276124 5 H 0.163372 6 H 0.121563 7 H 0.137660 8 H 0.094757 9 H 0.133672 10 Br -0.067906 11 H 0.032783 12 H 0.058387 13 H 0.030824 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.238412 2 C 0.093636 3 C 0.589387 4 C 0.146471 10 Br -0.067906 Electronic spatial extent (au): = 752.7515 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.7773 Y= 0.6589 Z= -0.3877 Tot= 6.8203 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4104 YY= -31.4160 ZZ= -39.0246 XY= 1.7947 XZ= 0.1940 YZ= -1.5034 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.5399 YY= 0.5344 ZZ= -7.0743 XY= 1.7947 XZ= 0.1940 YZ= -1.5034 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.8486 YYY= -5.4059 ZZZ= 0.3212 XYY= -0.2250 XXY= -12.4964 XXZ= 0.8739 XZZ= 6.0183 YZZ= -2.5694 YYZ= 1.3942 XYZ= 1.7164 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -360.2431 YYYY= -331.2520 ZZZZ= -59.7583 XXXY= 1.5477 XXXZ= 4.6071 YYYX= -1.3172 YYYZ= -0.9397 ZZZX= -1.6383 ZZZY= -3.7029 XXYY= -110.4943 XXZZ= -86.0471 YYZZ= -69.7110 XXYZ= -5.4483 YYXZ= -1.5979 ZZXY= -1.4210 N-N= 3.282948406570D+02 E-N=-7.139151707998D+03 KE= 2.711316884330D+03 Exact polarizability: 73.579 2.055 64.778 -0.107 -2.889 41.865 Approx polarizability: 116.141 -3.316 91.954 -0.102 -7.663 66.626 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.8325 -3.0785 -0.0142 -0.0113 0.0133 4.6205 Low frequencies --- 81.2433 112.9244 222.1726 Diagonal vibrational polarizability: 43.6314168 10.5273116 8.7387530 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 81.2423 112.9226 222.1723 Red. masses -- 1.7129 1.3802 2.6853 Frc consts -- 0.0067 0.0104 0.0781 IR Inten -- 4.1603 12.6931 1.4942 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.09 0.04 0.05 -0.07 0.06 0.07 0.02 2 6 0.03 0.01 -0.10 -0.01 0.02 0.03 0.02 0.09 -0.03 3 6 0.01 0.01 -0.14 0.00 0.01 0.07 0.07 -0.00 -0.01 4 6 0.05 0.06 0.11 0.08 -0.03 -0.08 0.28 -0.02 0.01 5 1 0.57 0.13 0.05 0.63 -0.30 -0.17 -0.18 0.18 0.09 6 1 -0.01 0.01 0.50 0.00 -0.00 0.23 0.41 -0.23 -0.27 7 1 -0.07 0.02 -0.12 -0.07 0.06 -0.55 0.53 0.08 0.39 8 1 0.01 -0.01 -0.32 -0.01 0.00 0.18 -0.01 -0.12 0.03 9 1 0.16 0.17 -0.08 -0.05 -0.06 0.03 0.03 0.12 -0.03 10 35 -0.01 -0.01 0.00 -0.02 -0.01 0.01 -0.08 -0.02 -0.00 11 1 -0.21 -0.16 0.10 0.10 0.12 -0.07 0.15 0.02 0.01 12 1 0.02 -0.01 0.27 0.02 0.01 -0.15 0.02 0.09 -0.04 13 1 0.00 0.00 0.02 0.03 0.04 -0.06 0.03 0.08 0.11 4 5 6 A A A Frequencies -- 238.2580 284.9408 365.6266 Red. masses -- 1.0977 2.7629 2.3504 Frc consts -- 0.0367 0.1322 0.1851 IR Inten -- 0.6502 2.4556 23.9396 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.01 0.27 -0.14 0.02 0.04 0.12 -0.00 2 6 -0.00 -0.02 -0.02 -0.04 -0.08 -0.05 -0.03 -0.01 0.28 3 6 -0.01 -0.01 -0.05 -0.04 -0.07 -0.02 -0.06 -0.04 -0.14 4 6 -0.02 0.00 0.01 -0.02 -0.08 0.01 -0.01 -0.04 0.04 5 1 0.06 0.04 -0.00 0.00 -0.05 0.01 0.13 0.05 0.02 6 1 -0.03 -0.00 0.06 -0.02 -0.11 0.04 0.05 -0.17 0.04 7 1 -0.05 -0.02 -0.01 -0.02 -0.08 0.01 0.03 -0.01 0.06 8 1 -0.00 -0.01 -0.14 -0.05 -0.08 -0.05 -0.07 -0.11 -0.75 9 1 -0.01 0.01 -0.02 -0.09 -0.05 -0.04 -0.09 -0.04 0.25 10 35 -0.00 0.01 0.01 -0.04 0.07 0.00 0.01 -0.01 -0.02 11 1 0.60 -0.12 -0.04 0.12 -0.23 0.03 0.02 0.34 0.00 12 1 -0.25 0.14 -0.40 0.50 -0.44 0.17 0.08 -0.05 -0.11 13 1 -0.20 -0.14 0.53 0.51 0.18 -0.08 0.08 0.11 -0.14 7 8 9 A A A Frequencies -- 465.5403 538.9097 626.0895 Red. masses -- 3.3692 3.4627 1.1828 Frc consts -- 0.4302 0.5925 0.2732 IR Inten -- 6.1521 30.6987 18.4484 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.08 0.01 0.05 0.25 0.05 0.00 -0.02 -0.00 2 6 0.23 -0.00 0.03 -0.14 0.19 -0.17 0.00 0.00 0.06 3 6 0.30 -0.12 -0.00 -0.06 -0.12 -0.03 0.01 -0.03 -0.03 4 6 -0.09 -0.10 0.04 -0.09 -0.17 0.02 0.01 0.00 -0.10 5 1 -0.12 -0.21 0.03 -0.08 -0.02 0.04 0.14 0.74 -0.01 6 1 -0.25 0.34 0.03 -0.16 -0.07 0.16 -0.07 -0.05 0.34 7 1 -0.39 -0.44 -0.04 -0.19 -0.31 0.05 -0.07 -0.25 0.20 8 1 0.35 -0.07 -0.08 -0.18 -0.24 0.24 0.01 0.01 0.42 9 1 0.11 0.10 0.04 0.07 0.34 -0.13 -0.01 -0.08 0.05 10 35 -0.06 0.02 -0.01 0.04 -0.03 0.01 -0.00 0.00 -0.00 11 1 -0.04 0.14 0.02 0.13 0.11 0.04 0.00 0.06 -0.00 12 1 -0.04 0.18 0.02 0.13 0.09 0.03 -0.01 -0.02 -0.02 13 1 -0.07 -0.09 -0.07 0.15 0.46 0.15 -0.00 -0.04 -0.04 10 11 12 A A A Frequencies -- 853.1066 913.9626 948.8323 Red. masses -- 1.3154 1.2836 1.2829 Frc consts -- 0.5640 0.6317 0.6805 IR Inten -- 1.8787 17.2395 5.3336 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.03 -0.05 -0.07 0.01 -0.03 -0.05 -0.03 2 6 0.08 -0.08 -0.01 -0.09 -0.00 0.02 -0.06 0.09 0.07 3 6 -0.10 0.00 -0.02 0.06 -0.01 -0.02 0.01 0.01 -0.04 4 6 -0.03 -0.03 0.01 0.05 0.05 0.01 0.05 0.01 0.03 5 1 -0.01 -0.08 0.01 -0.09 -0.05 0.01 -0.11 -0.14 0.03 6 1 0.04 -0.24 0.03 -0.03 0.32 -0.04 -0.03 0.26 -0.04 7 1 0.11 0.15 -0.00 -0.09 -0.09 -0.06 -0.12 -0.15 -0.06 8 1 -0.06 0.09 0.26 0.02 -0.06 0.06 -0.08 -0.10 0.12 9 1 0.65 0.38 0.05 -0.13 0.66 0.07 0.76 -0.40 0.02 10 35 -0.01 0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.01 11 1 0.01 0.35 0.04 0.13 0.26 -0.00 0.06 -0.11 -0.03 12 1 -0.07 0.05 -0.14 -0.01 -0.42 -0.30 0.03 -0.16 -0.01 13 1 -0.04 -0.20 -0.18 0.08 0.04 -0.15 0.05 0.11 0.09 13 14 15 A A A Frequencies -- 1013.0289 1062.4526 1088.1310 Red. masses -- 2.5774 1.5864 1.7318 Frc consts -- 1.5584 1.0550 1.2081 IR Inten -- 26.3021 12.2909 56.7604 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.19 -0.06 0.09 0.05 0.01 0.04 0.03 0.05 2 6 0.03 0.29 0.03 -0.03 -0.09 0.01 -0.03 -0.05 -0.07 3 6 -0.03 0.04 0.04 -0.08 0.05 -0.09 -0.02 -0.10 0.15 4 6 -0.04 -0.08 0.00 0.12 -0.01 0.04 0.02 0.11 -0.09 5 1 0.04 -0.04 0.00 -0.26 -0.09 0.06 0.05 0.15 -0.05 6 1 -0.03 -0.12 0.04 -0.03 0.42 -0.03 -0.09 0.35 0.07 7 1 -0.02 -0.12 0.09 -0.27 -0.34 -0.19 0.03 -0.03 0.13 8 1 -0.20 -0.19 -0.22 -0.19 -0.06 0.23 -0.26 -0.50 -0.49 9 1 -0.11 0.32 0.04 -0.23 -0.02 -0.01 0.24 -0.13 -0.04 10 35 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 11 1 -0.21 -0.00 -0.03 -0.18 -0.01 0.03 -0.04 0.23 0.06 12 1 -0.13 0.28 0.02 -0.05 0.40 0.13 -0.05 0.11 -0.05 13 1 -0.14 -0.60 -0.23 -0.13 -0.31 -0.05 -0.04 -0.17 -0.11 16 17 18 A A A Frequencies -- 1160.5389 1186.1141 1280.9160 Red. masses -- 1.3507 2.0874 1.7138 Frc consts -- 1.0718 1.7303 1.6567 IR Inten -- 1.2294 0.7022 25.3042 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.13 -0.08 -0.02 0.04 -0.06 -0.02 0.00 2 6 0.04 -0.05 0.06 0.12 -0.01 -0.05 0.20 0.05 0.01 3 6 -0.04 0.00 0.06 -0.09 0.18 0.08 -0.08 -0.05 -0.05 4 6 0.02 0.00 -0.03 0.08 -0.13 -0.05 -0.01 0.06 0.04 5 1 -0.03 0.06 -0.01 -0.21 0.06 0.02 0.01 -0.03 0.02 6 1 -0.03 0.06 0.09 -0.04 -0.01 0.25 0.03 0.05 -0.14 7 1 -0.01 -0.08 0.04 -0.19 -0.51 0.04 -0.04 0.14 -0.13 8 1 -0.12 -0.13 -0.12 -0.06 0.19 -0.42 -0.48 -0.57 0.30 9 1 0.18 0.58 0.13 -0.02 -0.11 -0.05 -0.31 -0.12 -0.01 10 35 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 11 1 -0.02 -0.55 -0.14 0.19 0.18 0.02 0.18 0.05 -0.01 12 1 0.12 0.08 0.26 -0.01 -0.31 -0.14 0.02 -0.17 -0.00 13 1 -0.03 0.20 0.27 0.12 0.23 -0.04 0.10 0.21 -0.00 19 20 21 A A A Frequencies -- 1328.8401 1390.5348 1424.4951 Red. masses -- 1.1318 1.1246 1.2400 Frc consts -- 1.1775 1.2812 1.4825 IR Inten -- 75.3136 55.8463 7.5523 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.10 -0.04 2 6 -0.00 -0.01 0.01 0.02 0.03 0.01 0.02 0.01 0.00 3 6 0.01 0.03 -0.04 -0.01 -0.07 -0.01 -0.07 -0.07 -0.00 4 6 -0.01 0.08 -0.05 0.04 0.04 -0.03 0.02 0.00 -0.00 5 1 0.13 -0.60 -0.12 -0.59 -0.14 0.03 0.13 -0.05 -0.01 6 1 -0.01 -0.14 0.27 -0.09 -0.08 0.67 -0.05 0.28 -0.09 7 1 0.06 -0.29 0.62 0.10 0.27 -0.23 0.08 -0.03 0.14 8 1 -0.07 -0.07 0.14 0.10 0.07 -0.04 0.18 0.27 -0.02 9 1 -0.07 -0.02 0.00 -0.06 -0.04 0.00 -0.03 0.04 0.00 10 35 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 11 1 -0.00 -0.01 0.00 -0.01 0.02 -0.00 -0.01 0.45 -0.02 12 1 0.00 -0.01 -0.01 -0.01 0.04 0.01 -0.15 0.42 0.22 13 1 -0.00 -0.00 0.00 0.02 0.02 0.01 0.23 0.42 0.24 22 23 24 A A A Frequencies -- 1463.3177 1502.8876 1515.2470 Red. masses -- 1.3296 1.0740 1.4995 Frc consts -- 1.6774 1.4293 2.0285 IR Inten -- 8.0580 12.5755 71.5945 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.03 0.03 0.01 -0.04 0.01 0.02 -0.02 2 6 0.06 0.05 0.01 0.02 0.00 -0.01 0.04 0.05 -0.01 3 6 -0.11 -0.08 -0.01 0.00 0.03 -0.01 -0.08 -0.12 0.03 4 6 0.02 -0.03 -0.01 -0.01 -0.05 -0.00 0.04 0.13 0.01 5 1 0.15 -0.05 -0.02 0.03 -0.00 -0.01 -0.03 -0.02 0.01 6 1 -0.16 0.52 -0.03 -0.12 0.22 0.06 0.27 -0.37 -0.20 7 1 0.24 0.09 0.22 0.19 0.15 0.08 -0.43 -0.39 -0.13 8 1 0.21 0.36 0.00 -0.05 -0.03 0.03 0.23 0.28 -0.07 9 1 -0.06 -0.04 0.01 -0.04 -0.03 -0.01 -0.00 0.00 -0.01 10 35 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 11 1 0.16 -0.38 -0.00 -0.38 0.30 0.01 -0.10 0.08 -0.00 12 1 0.06 -0.20 -0.11 0.24 -0.38 -0.00 0.17 -0.25 0.03 13 1 -0.08 -0.21 -0.30 -0.28 -0.16 0.56 -0.19 -0.17 0.21 25 26 27 A A A Frequencies -- 1521.3247 2842.4323 2886.6528 Red. masses -- 1.0541 1.0729 1.0664 Frc consts -- 1.4374 5.1070 5.2354 IR Inten -- 10.7543 122.5855 80.3843 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 6 -0.03 -0.00 -0.01 -0.00 0.01 -0.08 -0.00 -0.00 0.01 3 6 0.02 0.01 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 4 6 -0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.07 5 1 -0.01 -0.01 -0.00 0.01 -0.02 0.13 0.11 -0.10 0.97 6 1 -0.02 0.01 0.02 -0.02 -0.01 -0.01 -0.09 -0.03 -0.04 7 1 0.03 0.03 0.00 0.02 -0.02 -0.02 0.05 -0.03 -0.05 8 1 -0.00 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.00 -0.00 9 1 -0.00 -0.00 -0.01 -0.02 -0.10 0.98 -0.00 0.01 -0.13 10 35 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 11 1 0.58 0.27 -0.06 0.00 0.00 -0.02 0.00 -0.00 0.01 12 1 0.29 -0.03 0.62 0.00 0.01 0.00 0.00 -0.00 -0.00 13 1 -0.18 -0.26 -0.09 -0.00 -0.00 0.00 -0.00 0.00 -0.00 28 29 30 A A A Frequencies -- 3074.4644 3078.4511 3147.6584 Red. masses -- 1.0619 1.0370 1.0900 Frc consts -- 5.9141 5.7900 6.3628 IR Inten -- 14.5793 1.9817 6.1559 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.02 0.05 0.01 0.01 -0.00 0.01 2 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 3 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.07 0.05 -0.00 4 6 -0.02 0.05 0.04 0.00 -0.00 -0.00 0.01 -0.00 0.00 5 1 -0.02 0.03 -0.08 0.00 -0.00 0.01 0.00 0.00 -0.02 6 1 -0.38 -0.14 -0.08 0.02 0.01 0.00 -0.13 -0.04 -0.03 7 1 0.66 -0.52 -0.33 -0.04 0.03 0.02 -0.03 0.02 0.02 8 1 -0.02 0.01 0.00 -0.02 0.02 -0.00 0.79 -0.58 0.05 9 1 -0.00 0.00 -0.02 0.00 -0.00 -0.01 -0.00 -0.00 0.01 10 35 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 11 1 -0.00 0.00 -0.03 -0.04 0.02 -0.50 -0.00 0.00 -0.08 12 1 -0.02 -0.01 0.01 -0.34 -0.17 0.16 -0.04 -0.02 0.02 13 1 0.03 -0.02 0.01 0.61 -0.40 0.20 -0.03 0.02 -0.01 31 32 33 A A A Frequencies -- 3161.9095 3182.3435 3190.1442 Red. masses -- 1.1021 1.1049 1.1052 Frc consts -- 6.4918 6.5930 6.6270 IR Inten -- 0.4320 11.7018 0.3610 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 -0.06 0.00 0.00 -0.00 -0.06 -0.03 0.07 2 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 3 6 -0.01 0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 4 6 0.00 0.00 0.00 -0.09 -0.01 -0.01 -0.00 -0.00 -0.00 5 1 0.00 0.00 -0.00 -0.02 -0.00 0.05 -0.00 0.00 0.00 6 1 -0.03 -0.01 -0.01 0.83 0.29 0.19 0.03 0.01 0.01 7 1 -0.01 0.00 0.00 0.29 -0.23 -0.15 0.01 -0.01 -0.01 8 1 0.07 -0.05 0.00 0.12 -0.09 0.02 0.01 -0.01 0.00 9 1 0.00 0.00 0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.01 10 35 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 11 1 0.04 -0.02 0.69 0.00 -0.00 0.03 -0.05 0.01 -0.50 12 1 0.26 0.15 -0.14 -0.02 -0.01 0.01 0.70 0.36 -0.32 13 1 0.51 -0.33 0.16 0.01 -0.00 0.00 0.09 -0.07 0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 35 and mass 78.91834 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 134.98094 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 465.015836 752.875834 1162.401986 X 0.995599 0.093607 -0.004570 Y -0.093616 0.995607 -0.001897 Z 0.004372 0.002316 0.999988 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.18626 0.11504 0.07451 Rotational constants (GHZ): 3.88103 2.39713 1.55260 Zero-point vibrational energy 282040.5 (Joules/Mol) 67.40930 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 116.89 162.47 319.66 342.80 409.97 (Kelvin) 526.06 669.81 775.37 900.80 1227.43 1314.99 1365.16 1457.52 1528.63 1565.58 1669.76 1706.55 1842.95 1911.90 2000.67 2049.53 2105.39 2162.32 2180.10 2188.85 4089.63 4153.25 4423.47 4429.20 4528.78 4549.28 4578.68 4589.91 Zero-point correction= 0.107424 (Hartree/Particle) Thermal correction to Energy= 0.114489 Thermal correction to Enthalpy= 0.115433 Thermal correction to Gibbs Free Energy= 0.075453 Sum of electronic and zero-point Energies= -2728.515998 Sum of electronic and thermal Energies= -2728.508933 Sum of electronic and thermal Enthalpies= -2728.507989 Sum of electronic and thermal Free Energies= -2728.547969 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 71.843 23.862 84.145 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.612 Rotational 0.889 2.981 27.500 Vibrational 70.066 17.901 16.033 Vibration 1 0.600 1.962 3.861 Vibration 2 0.607 1.939 3.218 Vibration 3 0.648 1.807 1.941 Vibration 4 0.656 1.782 1.816 Vibration 5 0.683 1.702 1.504 Vibration 6 0.739 1.543 1.098 Vibration 7 0.823 1.326 0.750 Vibration 8 0.894 1.164 0.568 Q Log10(Q) Ln(Q) Total Bot 0.196786D-34 -34.706005 -79.913531 Total V=0 0.507404D+15 14.705354 33.860329 Vib (Bot) 0.139802D-47 -47.854487 -110.189029 Vib (Bot) 1 0.253444D+01 0.403881 0.929971 Vib (Bot) 2 0.181259D+01 0.258300 0.594759 Vib (Bot) 3 0.889502D+00 -0.050853 -0.117094 Vib (Bot) 4 0.823627D+00 -0.084269 -0.194037 Vib (Bot) 5 0.672971D+00 -0.172003 -0.396053 Vib (Bot) 6 0.499417D+00 -0.301537 -0.694314 Vib (Bot) 7 0.363677D+00 -0.439284 -1.011489 Vib (Bot) 8 0.294294D+00 -0.531218 -1.223176 Vib (V=0) 0.360473D+02 1.556872 3.584831 Vib (V=0) 1 0.308329D+01 0.489014 1.125996 Vib (V=0) 2 0.238029D+01 0.376630 0.867223 Vib (V=0) 3 0.152040D+01 0.181957 0.418972 Vib (V=0) 4 0.146352D+01 0.165397 0.380841 Vib (V=0) 5 0.133839D+01 0.126581 0.291464 Vib (V=0) 6 0.120669D+01 0.081597 0.187885 Vib (V=0) 7 0.111827D+01 0.048548 0.111785 Vib (V=0) 8 0.108018D+01 0.033496 0.077128 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.616400D+08 7.789863 17.936821 Rotational 0.228360D+06 5.358619 12.338677 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000670 0.000000381 0.000000237 2 6 -0.000000041 0.000000276 0.000000060 3 6 0.000000240 -0.000000311 0.000000018 4 6 0.000000466 -0.000000130 -0.000000272 5 1 0.000000428 -0.000000300 -0.000000725 6 1 0.000000664 -0.000000487 -0.000000555 7 1 0.000000682 -0.000000509 -0.000000144 8 1 -0.000000023 0.000000007 -0.000000277 9 1 -0.000000079 -0.000000139 0.000000541 10 35 0.000000222 -0.000000185 0.000000414 11 1 -0.000000613 0.000000465 -0.000000035 12 1 -0.000000618 0.000000451 0.000000558 13 1 -0.000000658 0.000000480 0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000725 RMS 0.000000410 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000185 RMS 0.000000055 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00061 0.00257 0.00413 0.01476 0.02355 Eigenvalues --- 0.03596 0.03939 0.04685 0.04739 0.05074 Eigenvalues --- 0.06471 0.09897 0.11849 0.12407 0.12565 Eigenvalues --- 0.13765 0.14603 0.15776 0.16135 0.17634 Eigenvalues --- 0.20918 0.23728 0.28876 0.29380 0.29954 Eigenvalues --- 0.33568 0.34363 0.34994 0.35070 0.35325 Eigenvalues --- 0.35719 0.36557 0.40492 Angle between quadratic step and forces= 67.04 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000661 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91847 -0.00000 0.00000 -0.00000 -0.00000 2.91847 R2 2.06426 -0.00000 0.00000 -0.00000 -0.00000 2.06426 R3 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R4 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 R5 2.73286 0.00000 0.00000 0.00000 0.00000 2.73286 R6 2.12122 -0.00000 0.00000 0.00000 0.00000 2.12122 R7 3.68250 0.00000 0.00000 0.00000 0.00000 3.68250 R8 2.72394 -0.00000 0.00000 -0.00000 -0.00000 2.72394 R9 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R10 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 R11 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R12 2.07383 0.00000 0.00000 0.00000 0.00000 2.07383 A1 1.91683 -0.00000 0.00000 0.00000 0.00000 1.91683 A2 1.90336 0.00000 0.00000 0.00000 0.00000 1.90336 A3 1.92955 -0.00000 0.00000 -0.00000 -0.00000 1.92955 A4 1.89997 0.00000 0.00000 -0.00000 -0.00000 1.89997 A5 1.91182 0.00000 0.00000 -0.00000 -0.00000 1.91182 A6 1.90197 -0.00000 0.00000 -0.00000 -0.00000 1.90197 A7 2.03409 0.00000 0.00000 0.00000 0.00000 2.03409 A8 1.87593 -0.00000 0.00000 0.00000 0.00000 1.87593 A9 1.97175 0.00000 0.00000 0.00000 0.00000 1.97176 A10 1.70090 0.00000 0.00000 -0.00000 -0.00000 1.70090 A11 2.01902 -0.00000 0.00000 -0.00000 -0.00000 2.01902 A12 1.81916 0.00000 0.00000 -0.00000 -0.00000 1.81916 A13 2.21328 -0.00000 0.00000 -0.00000 -0.00000 2.21328 A14 2.00272 0.00000 0.00000 0.00000 0.00000 2.00272 A15 2.06701 0.00000 0.00000 -0.00000 -0.00000 2.06701 A16 1.79455 -0.00000 0.00000 -0.00000 -0.00000 1.79455 A17 1.99492 0.00000 0.00000 0.00000 0.00000 1.99492 A18 1.97333 -0.00000 0.00000 0.00000 0.00000 1.97333 A19 1.87104 0.00000 0.00000 -0.00000 -0.00000 1.87104 A20 1.80207 0.00000 0.00000 -0.00000 -0.00000 1.80207 A21 2.00037 0.00000 0.00000 0.00000 0.00000 2.00037 D1 1.28898 -0.00000 0.00000 0.00000 0.00000 1.28898 D2 -3.10885 0.00000 0.00000 0.00000 0.00000 -3.10885 D3 -1.11182 0.00000 0.00000 0.00000 0.00000 -1.11182 D4 -2.91353 -0.00000 0.00000 0.00000 0.00000 -2.91353 D5 -1.02818 0.00000 0.00000 0.00000 0.00000 -1.02817 D6 0.96885 0.00000 0.00000 0.00000 0.00000 0.96886 D7 -0.82271 -0.00000 0.00000 0.00000 0.00000 -0.82270 D8 1.06265 0.00000 0.00000 0.00000 0.00000 1.06265 D9 3.05968 0.00000 0.00000 0.00000 0.00000 3.05968 D10 -2.54199 -0.00000 0.00000 -0.00001 -0.00001 -2.54200 D11 0.62000 -0.00000 0.00000 -0.00001 -0.00001 0.61999 D12 1.75446 -0.00000 0.00000 -0.00001 -0.00001 1.75444 D13 -1.36674 -0.00000 0.00000 -0.00001 -0.00001 -1.36675 D14 -0.16113 -0.00000 0.00000 -0.00001 -0.00001 -0.16114 D15 3.00086 -0.00000 0.00000 -0.00001 -0.00001 3.00085 D16 1.48845 -0.00000 0.00000 0.00000 0.00000 1.48845 D17 -2.77329 -0.00000 0.00000 0.00000 0.00000 -2.77328 D18 -0.44248 0.00000 0.00000 0.00000 0.00000 -0.44248 D19 -1.67421 -0.00000 0.00000 0.00000 0.00000 -1.67421 D20 0.34724 -0.00000 0.00000 -0.00000 -0.00000 0.34724 D21 2.67805 0.00000 0.00000 0.00000 0.00000 2.67805 Item Value Threshold Converged? Maximum Force 0.000000 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000019 0.000060 YES RMS Displacement 0.000007 0.000040 YES Predicted change in Energy=-2.436129D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5444 -DE/DX = 0.0 ! ! R2 R(1,11) 1.0924 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0906 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0951 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4462 -DE/DX = 0.0 ! ! R6 R(2,9) 1.1225 -DE/DX = 0.0 ! ! R7 R(2,10) 1.9487 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4414 -DE/DX = 0.0 ! ! R9 R(3,8) 1.095 -DE/DX = 0.0 ! ! R10 R(4,5) 1.1193 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0917 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0974 -DE/DX = 0.0 ! ! A1 A(2,1,11) 109.8263 -DE/DX = 0.0 ! ! A2 A(2,1,12) 109.0545 -DE/DX = 0.0 ! ! A3 A(2,1,13) 110.555 -DE/DX = 0.0 ! ! A4 A(11,1,12) 108.86 -DE/DX = 0.0 ! ! A5 A(11,1,13) 109.5393 -DE/DX = 0.0 ! ! A6 A(12,1,13) 108.9749 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.5445 -DE/DX = 0.0 ! ! A8 A(1,2,9) 107.4829 -DE/DX = 0.0 ! ! A9 A(1,2,10) 112.9732 -DE/DX = 0.0 ! ! A10 A(3,2,9) 97.4546 -DE/DX = 0.0 ! ! A11 A(3,2,10) 115.6812 -DE/DX = 0.0 ! ! A12 A(9,2,10) 104.2301 -DE/DX = 0.0 ! ! A13 A(2,3,4) 126.8117 -DE/DX = 0.0 ! ! A14 A(2,3,8) 114.7474 -DE/DX = 0.0 ! ! A15 A(4,3,8) 118.431 -DE/DX = 0.0 ! ! A16 A(3,4,5) 102.8199 -DE/DX = 0.0 ! ! A17 A(3,4,6) 114.3007 -DE/DX = 0.0 ! ! A18 A(3,4,7) 113.0636 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.203 -DE/DX = 0.0 ! ! A20 A(5,4,7) 103.2512 -DE/DX = 0.0 ! ! A21 A(6,4,7) 114.6129 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) 73.8529 -DE/DX = 0.0 ! ! D2 D(11,1,2,9) -178.1242 -DE/DX = 0.0 ! ! D3 D(11,1,2,10) -63.7027 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) -166.9331 -DE/DX = 0.0 ! ! D5 D(12,1,2,9) -58.9102 -DE/DX = 0.0 ! ! D6 D(12,1,2,10) 55.5113 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) -47.1376 -DE/DX = 0.0 ! ! D8 D(13,1,2,9) 60.8853 -DE/DX = 0.0 ! ! D9 D(13,1,2,10) 175.3068 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -145.6454 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) 35.5234 -DE/DX = 0.0 ! ! D12 D(9,2,3,4) 100.5231 -DE/DX = 0.0 ! ! D13 D(9,2,3,8) -78.3082 -DE/DX = 0.0 ! ! D14 D(10,2,3,4) -9.2322 -DE/DX = 0.0 ! ! D15 D(10,2,3,8) 171.9365 -DE/DX = 0.0 ! ! D16 D(2,3,4,5) 85.2817 -DE/DX = 0.0 ! ! D17 D(2,3,4,6) -158.8975 -DE/DX = 0.0 ! ! D18 D(2,3,4,7) -25.3522 -DE/DX = 0.0 ! ! D19 D(8,3,4,5) -95.9253 -DE/DX = 0.0 ! ! D20 D(8,3,4,6) 19.8954 -DE/DX = 0.0 ! ! D21 D(8,3,4,7) 153.4408 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.268329D+01 0.682025D+01 0.227499D+02 x 0.244780D+01 0.622169D+01 0.207533D+02 y 0.109921D+01 0.279392D+01 0.931952D+01 z 0.809138D-02 0.205662D-01 0.686015D-01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.600742D+02 0.890208D+01 0.990490D+01 aniso 0.290146D+02 0.429952D+01 0.478386D+01 xx 0.703125D+02 0.104192D+02 0.115930D+02 yx 0.837256D+01 0.124069D+01 0.138045D+01 yy 0.490797D+02 0.727286D+01 0.809215D+01 zx 0.582631D+01 0.863370D+00 0.960629D+00 zy -0.796450D+01 -0.118022D+01 -0.131317D+01 zz 0.608305D+02 0.901415D+01 0.100296D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00212337 -0.03331017 0.01140507 6 -2.69520454 -1.15793268 0.00976456 6 -3.43085870 -2.56887907 2.23159800 6 -5.05383999 -4.75498815 2.31351210 1 -3.71675768 -6.34704885 1.92404512 1 -5.90583225 -5.11117638 4.15827428 1 -6.37704230 -4.84467811 0.71918894 1 -2.67481463 -1.83588975 4.01285414 1 -4.05785137 0.45106705 0.24185789 35 -3.61990311 -2.66873787 -3.21873536 1 1.38422692 -1.53582570 -0.27433401 1 0.16062857 1.32525895 -1.52981854 1 0.38148169 0.93106438 1.80181185 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.268329D+01 0.682025D+01 0.227499D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.268329D+01 0.682025D+01 0.227499D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.600742D+02 0.890208D+01 0.990490D+01 aniso 0.290146D+02 0.429952D+01 0.478386D+01 xx 0.511873D+02 0.758518D+01 0.843965D+01 yx 0.118016D+02 0.174881D+01 0.194581D+01 yy 0.560161D+02 0.830073D+01 0.923581D+01 zx -0.854954D+00 -0.126691D+00 -0.140963D+00 zy -0.301631D+01 -0.446972D+00 -0.497323D+00 zz 0.730193D+02 0.108203D+02 0.120393D+02 ---------------------------------------------------------------------- 1\1\GINC-COMPUTE-2-43\Freq\RB3LYP\6-31G(d)\C4H8Br1(1+)\AOWEN4\29-Aug-2 019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C4H8Br 3-dehydro-2-bromobutane+ fixed Br TS rirc\\1,1\C,0.01188 16242,-0.0117868173,0.0082641358\C,-0.0099143447,0.0232664315,1.552100 0186\C,1.2745168923,0.0282305402,2.2166336389\C,1.5987869155,-0.597317 0136,3.4741347832\H,1.8451795311,-1.6468889543,3.1731801655\H,2.482752 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2344,-0.00895803,0.00515012,-0.06604743,-0.06916923,0.08880609\\0.0000 0067,-0.00000038,-0.00000024,0.00000004,-0.00000028,-0.00000006,-0.000 00024,0.00000031,-0.00000002,-0.00000047,0.00000013,0.00000027,-0.0000 0043,0.00000030,0.00000073,-0.00000066,0.00000049,0.00000056,-0.000000 68,0.00000051,0.00000014,0.00000002,0.,0.00000028,0.00000008,0.0000001 4,-0.00000054,-0.00000022,0.00000018,-0.00000041,0.00000061,-0.0000004 6,0.00000004,0.00000062,-0.00000045,-0.00000056,0.00000066,-0.00000048 ,-0.00000018\\\@ IF YOU WISH TO UNDERSTAND THE FRAGRANCE OF THE ROSE, OR THE TENACITY OF THE OAK; IF YOU ARE NOT SATISFIED UNTIL YOU KNOW THE SECRET PATHS BY WHICH THE SUNSHINE AND THE AIR ACHIEVE THESE WONDERS; IF YOU WISH TO SEE THE PATTERN WHICH UNDERLIES ONE LARGE FIELD OF HUMAN EXPERIENCE AND HUMAN MEASUREMENT, THEN TAKE UP CHEMISTRY. -- C. A. COULSON, 1973. Job cpu time: 0 days 0 hours 5 minutes 49.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 58.7 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 29 11:43:39 2019.