Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/392032/Gau-2620505.inp" -scrdir="/scratch/webmo-1704971/392032/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2620506. Copyright (c) 1988-2019, 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). 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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 C.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, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 7-Jul-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------ C2H5Br ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 Br 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 Variables: B1 1.54 B2 1.91 B3 1.09 B4 1.09 B5 1.09 B6 1.09 B7 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 D1 120. D2 -120. D3 180. D4 -60. D5 60. 6 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 1.09 estimate D2E/DX2 ! ! R3 R(1,7) 1.09 estimate D2E/DX2 ! ! R4 R(1,8) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.91 estimate D2E/DX2 ! ! R6 R(2,4) 1.09 estimate D2E/DX2 ! ! R7 R(2,5) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,8) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,8) 109.4712 estimate D2E/DX2 ! ! A6 A(7,1,8) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 60.0 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(7,1,2,4) 60.0 estimate D2E/DX2 ! ! D6 D(7,1,2,5) 180.0 estimate D2E/DX2 ! ! D7 D(8,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(8,1,2,4) 180.0 estimate D2E/DX2 ! ! D9 D(8,1,2,5) -60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 38 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 1.540000 3 35 0 1.800765 0.000000 2.176667 4 1 0 -0.513831 0.889981 1.903333 5 1 0 -0.513831 -0.889981 1.903333 6 1 0 -1.027662 0.000000 -0.363333 7 1 0 0.513831 0.889981 -0.363333 8 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 Br 2.825001 1.910000 0.000000 4 H 2.163046 1.090000 2.494821 0.000000 5 H 2.163046 1.090000 2.494821 1.779963 0.000000 6 H 1.090000 2.163046 3.801526 2.488748 2.488748 7 H 1.090000 2.163046 2.983264 2.488748 3.059760 8 H 1.090000 2.163046 2.983264 3.059760 2.488748 6 7 8 6 H 0.000000 7 H 1.779963 0.000000 8 H 1.779963 1.779963 0.000000 Stoichiometry C2H5Br Framework group CS[SG(C2HBr),X(H4)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.588984 -1.986877 0.000000 2 6 0 0.618487 -1.031046 0.000000 3 35 0 -0.000000 0.776044 0.000000 4 1 0 1.222286 -1.208417 0.889981 5 1 0 1.222286 -1.208417 -0.889981 6 1 0 -0.236025 -3.018148 0.000000 7 1 0 -1.192783 -1.809506 0.889981 8 1 0 -1.192783 -1.809506 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 29.3294583 3.9519541 3.6430072 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 92 symmetry adapted basis functions of A' symmetry. There are 45 symmetry adapted basis functions of A" symmetry. 137 basis functions, 224 primitive gaussians, 145 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 166.3151469187 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+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= 137 RedAO= T EigKep= 1.83D-04 NBF= 92 45 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 92 45 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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. Initial guess 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") 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") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (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 of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=67394854. 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. EnCoef did 100 forward-backward iterations SCF Done: E(RB3LYP) = -2653.39637300 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0012 ********************************************************************** 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') 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") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (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 -- -482.80712 -62.46183 -56.28151 -56.27770 -56.27769 Alpha occ. eigenvalues -- -10.22811 -10.17766 -8.68088 -6.51187 -6.49939 Alpha occ. eigenvalues -- -6.49938 -2.62226 -2.61858 -2.61856 -2.60864 Alpha occ. eigenvalues -- -2.60862 -0.83031 -0.73254 -0.62186 -0.47924 Alpha occ. eigenvalues -- -0.45228 -0.40066 -0.38126 -0.36814 -0.28147 Alpha occ. eigenvalues -- -0.28016 Alpha virt. eigenvalues -- -0.01415 0.00632 0.02539 0.03594 0.04144 Alpha virt. eigenvalues -- 0.06652 0.07156 0.07426 0.07898 0.08142 Alpha virt. eigenvalues -- 0.10738 0.11939 0.13235 0.15034 0.16538 Alpha virt. eigenvalues -- 0.17043 0.20761 0.23355 0.27722 0.31903 Alpha virt. eigenvalues -- 0.33299 0.34583 0.35894 0.38562 0.39919 Alpha virt. eigenvalues -- 0.41368 0.42500 0.43483 0.44831 0.50908 Alpha virt. eigenvalues -- 0.51866 0.51954 0.53994 0.57856 0.58803 Alpha virt. eigenvalues -- 0.60241 0.66569 0.69768 0.75114 0.77343 Alpha virt. eigenvalues -- 0.77448 0.87557 0.90884 0.91872 1.01974 Alpha virt. eigenvalues -- 1.02551 1.11328 1.16153 1.20188 1.22961 Alpha virt. eigenvalues -- 1.27128 1.43958 1.61760 1.69815 1.70884 Alpha virt. eigenvalues -- 1.75007 1.79362 1.83465 1.84454 1.88267 Alpha virt. eigenvalues -- 1.92446 1.93777 1.95337 2.02612 2.10537 Alpha virt. eigenvalues -- 2.13169 2.13212 2.15819 2.25091 2.25829 Alpha virt. eigenvalues -- 2.32058 2.36471 2.37321 2.42689 2.62536 Alpha virt. eigenvalues -- 2.66118 2.71820 2.74770 2.77062 3.02930 Alpha virt. eigenvalues -- 3.14417 3.18203 3.22840 3.24429 3.35767 Alpha virt. eigenvalues -- 3.36721 3.39463 3.43985 3.48049 3.53155 Alpha virt. eigenvalues -- 3.74220 4.16700 4.20868 4.22944 4.35666 Alpha virt. eigenvalues -- 6.20111 6.21815 6.27593 6.30234 6.34711 Alpha virt. eigenvalues -- 6.80490 7.56663 7.57648 7.72366 23.82694 Alpha virt. eigenvalues -- 23.96775 47.99603 289.77714 289.78669 289.97062 Alpha virt. eigenvalues -- 1020.80402 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.048447 0.255912 -0.081605 -0.046431 -0.046431 0.389972 2 C 0.255912 5.007474 0.253662 0.422224 0.422224 -0.032236 3 Br -0.081605 0.253662 34.937210 -0.040621 -0.040621 0.011436 4 H -0.046431 0.422224 -0.040621 0.578873 -0.043533 -0.003751 5 H -0.046431 0.422224 -0.040621 -0.043533 0.578873 -0.003751 6 H 0.389972 -0.032236 0.011436 -0.003751 -0.003751 0.578496 7 H 0.420308 -0.041760 -0.002052 -0.007954 0.007703 -0.028614 8 H 0.420308 -0.041760 -0.002052 0.007703 -0.007954 -0.028614 7 8 1 C 0.420308 0.420308 2 C -0.041760 -0.041760 3 Br -0.002052 -0.002052 4 H -0.007954 0.007703 5 H 0.007703 -0.007954 6 H -0.028614 -0.028614 7 H 0.552727 -0.029123 8 H -0.029123 0.552727 Mulliken charges: 1 1 C -0.360480 2 C -0.245741 3 Br -0.035357 4 H 0.133492 5 H 0.133492 6 H 0.117062 7 H 0.128766 8 H 0.128766 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014115 2 C 0.021242 3 Br -0.035357 Electronic spatial extent (au): = 367.9582 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4496 Y= -1.9508 Z= 0.0000 Tot= 2.0020 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.3963 YY= -30.6243 ZZ= -32.4838 XY= -1.2755 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5615 YY= 1.2105 ZZ= -0.6489 XY= -1.2755 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2548 YYY= 23.5525 ZZZ= 0.0000 XYY= -0.0507 XXY= 6.5630 XXZ= 0.0000 XZZ= 0.6624 YZZ= 6.0378 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -89.7517 YYYY= -332.1694 ZZZZ= -52.7263 XXXY= -15.6763 XXXZ= 0.0000 YYYX= -20.2615 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -73.0416 XXZZ= -21.3298 YYZZ= -67.0500 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -5.1557 N-N= 1.663151469187D+02 E-N=-6.669515392413D+03 KE= 2.650236618939D+03 Symmetry A' KE= 2.269841324361D+03 Symmetry A" KE= 3.803952945780D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001818505 -0.000000000 0.012318287 2 6 -0.024002760 -0.000000000 -0.025093838 3 35 0.017399607 0.000000000 0.011972404 4 1 0.003733677 -0.001510361 0.004176643 5 1 0.003733677 0.001510361 0.004176643 6 1 -0.001727467 0.000000000 -0.001753905 7 1 -0.000477620 -0.000841917 -0.002898116 8 1 -0.000477620 0.000841917 -0.002898116 ------------------------------------------------------------------- Cartesian Forces: Max 0.025093838 RMS 0.008895292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020395063 RMS 0.005399560 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.05720 0.05720 0.05720 0.05976 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17771 0.22461 0.28519 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 RFO step: Lambda=-4.36256259D-03 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03800441 RMS(Int)= 0.00070427 Iteration 2 RMS(Cart)= 0.00105048 RMS(Int)= 0.00032443 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00032443 ClnCor: largest displacement from symmetrization is 1.13D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.00477 0.00000 -0.01647 -0.01647 2.89371 R2 2.05980 0.00221 0.00000 0.00628 0.00628 2.06608 R3 2.05980 0.00005 0.00000 0.00015 0.00015 2.05995 R4 2.05980 0.00005 0.00000 0.00015 0.00015 2.05995 R5 3.60938 0.02040 0.00000 0.11202 0.11202 3.72139 R6 2.05980 -0.00160 0.00000 -0.00454 -0.00454 2.05526 R7 2.05980 -0.00160 0.00000 -0.00454 -0.00454 2.05526 A1 1.91063 0.00011 0.00000 -0.00123 -0.00122 1.90941 A2 1.91063 0.00365 0.00000 0.02314 0.02294 1.93357 A3 1.91063 0.00365 0.00000 0.02314 0.02294 1.93357 A4 1.91063 -0.00211 0.00000 -0.01474 -0.01474 1.89590 A5 1.91063 -0.00211 0.00000 -0.01474 -0.01474 1.89590 A6 1.91063 -0.00318 0.00000 -0.01555 -0.01594 1.89470 A7 1.91063 0.01157 0.00000 0.04681 0.04623 1.95686 A8 1.91063 0.00431 0.00000 0.03163 0.03090 1.94153 A9 1.91063 0.00431 0.00000 0.03163 0.03090 1.94153 A10 1.91063 -0.00824 0.00000 -0.04809 -0.04864 1.86200 A11 1.91063 -0.00824 0.00000 -0.04809 -0.04864 1.86200 A12 1.91063 -0.00371 0.00000 -0.01387 -0.01467 1.89596 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.04720 -0.00037 0.00000 -0.01087 -0.01094 -1.05814 D3 1.04720 0.00037 0.00000 0.01087 0.01094 1.05814 D4 -1.04720 -0.00029 0.00000 -0.00464 -0.00475 -1.05194 D5 1.04720 -0.00066 0.00000 -0.01552 -0.01569 1.03151 D6 3.14159 0.00008 0.00000 0.00623 0.00619 -3.13540 D7 1.04720 0.00029 0.00000 0.00464 0.00475 1.05194 D8 3.14159 -0.00008 0.00000 -0.00623 -0.00619 3.13540 D9 -1.04720 0.00066 0.00000 0.01552 0.01569 -1.03151 Item Value Threshold Converged? Maximum Force 0.020395 0.000450 NO RMS Force 0.005400 0.000300 NO Maximum Displacement 0.156245 0.001800 NO RMS Displacement 0.038613 0.001200 NO Predicted change in Energy=-2.238029D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005903 0.000000 -0.010399 2 6 0 -0.003336 0.000000 1.520885 3 35 0 1.822239 0.000000 2.259348 4 1 0 -0.499894 0.883388 1.915755 5 1 0 -0.499894 -0.883388 1.915755 6 1 0 -1.037750 0.000000 -0.371849 7 1 0 0.498820 0.885004 -0.398081 8 1 0 0.498820 -0.885004 -0.398081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531286 0.000000 3 Br 2.914421 1.969277 0.000000 4 H 2.175884 1.087597 2.508133 0.000000 5 H 2.175884 1.087597 2.508133 1.766776 0.000000 6 H 1.093322 2.156955 3.886223 2.510537 2.510537 7 H 1.090080 2.172055 3.097838 2.520172 3.078714 8 H 1.090080 2.172055 3.097838 3.078714 2.520172 6 7 8 6 H 0.000000 7 H 1.773405 0.000000 8 H 1.773405 1.770009 0.000000 Stoichiometry C2H5Br Framework group CS[SG(C2HBr),X(H4)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.575705 -2.054664 0.000000 2 6 0 0.599836 -1.073368 0.000000 3 35 0 -0.000000 0.802331 -0.000000 4 1 0 1.220965 -1.202564 0.883388 5 1 0 1.220965 -1.202564 -0.883388 6 1 0 -0.193661 -3.079064 0.000000 7 1 0 -1.196529 -1.914595 0.885004 8 1 0 -1.196529 -1.914595 -0.885004 --------------------------------------------------------------------- Rotational constants (GHZ): 30.1930082 3.7039260 3.4407834 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 92 symmetry adapted basis functions of A' symmetry. There are 45 symmetry adapted basis functions of A" symmetry. 137 basis functions, 224 primitive gaussians, 145 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 162.7562846823 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+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= 137 RedAO= T EigKep= 1.77D-04 NBF= 92 45 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 92 45 Initial guess from the checkpoint file: "/scratch/webmo-1704971/392032/Gau-2620506.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 -0.003138 Ang= -0.36 deg. Initial guess 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') 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") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 symmetry-blocked form, NReq=67394854. 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) = -2653.39889405 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.003466329 -0.000000000 0.008564325 2 6 -0.009378303 0.000000000 -0.011602796 3 35 0.001451797 -0.000000000 0.001248152 4 1 0.002698265 0.000390310 0.001518556 5 1 0.002698265 -0.000390310 0.001518556 6 1 -0.000567930 0.000000000 0.000290395 7 1 -0.000184212 0.000075010 -0.000768594 8 1 -0.000184212 -0.000075010 -0.000768594 ------------------------------------------------------------------- Cartesian Forces: Max 0.011602796 RMS 0.003723527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007321740 RMS 0.001790470 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.52D-03 DEPred=-2.24D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.56D-01 DXNew= 5.0454D-01 4.6946D-01 Trust test= 1.13D+00 RLast= 1.56D-01 DXMaxT set to 4.69D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.05017 0.05338 0.05496 0.05638 Eigenvalues --- 0.13651 0.16000 0.16000 0.16000 0.16060 Eigenvalues --- 0.18101 0.22263 0.30311 0.34783 0.34813 Eigenvalues --- 0.34813 0.34813 0.34844 RFO step: Lambda=-6.82403842D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.28265. Iteration 1 RMS(Cart)= 0.01217932 RMS(Int)= 0.00056120 Iteration 2 RMS(Cart)= 0.00042040 RMS(Int)= 0.00044767 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00044767 ClnCor: largest displacement from symmetrization is 1.12D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89371 -0.00732 -0.00465 -0.03087 -0.03553 2.85818 R2 2.06608 0.00044 0.00177 0.00085 0.00262 2.06870 R3 2.05995 0.00025 0.00004 0.00090 0.00094 2.06089 R4 2.05995 0.00025 0.00004 0.00090 0.00094 2.06089 R5 3.72139 0.00181 0.03166 0.00099 0.03266 3.75405 R6 2.05526 -0.00036 -0.00128 -0.00078 -0.00206 2.05320 R7 2.05526 -0.00036 -0.00128 -0.00078 -0.00206 2.05320 A1 1.90941 -0.00112 -0.00035 -0.01157 -0.01186 1.89755 A2 1.93357 0.00105 0.00648 0.00741 0.01375 1.94732 A3 1.93357 0.00105 0.00648 0.00741 0.01375 1.94732 A4 1.89590 -0.00016 -0.00417 -0.00245 -0.00656 1.88934 A5 1.89590 -0.00016 -0.00417 -0.00245 -0.00656 1.88934 A6 1.89470 -0.00069 -0.00450 0.00140 -0.00341 1.89129 A7 1.95686 0.00001 0.01307 -0.01396 -0.00086 1.95601 A8 1.94153 0.00222 0.00873 0.02009 0.02788 1.96941 A9 1.94153 0.00222 0.00873 0.02009 0.02788 1.96941 A10 1.86200 -0.00214 -0.01375 -0.02460 -0.03832 1.82368 A11 1.86200 -0.00214 -0.01375 -0.02460 -0.03832 1.82368 A12 1.89596 -0.00052 -0.00415 0.02054 0.01477 1.91073 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05814 -0.00120 -0.00309 -0.02698 -0.03048 -1.08862 D3 1.05814 0.00120 0.00309 0.02698 0.03048 1.08862 D4 -1.05194 -0.00026 -0.00134 -0.00581 -0.00724 -1.05919 D5 1.03151 -0.00146 -0.00443 -0.03278 -0.03772 0.99379 D6 -3.13540 0.00093 0.00175 0.02117 0.02324 -3.11216 D7 1.05194 0.00026 0.00134 0.00581 0.00724 1.05919 D8 3.13540 -0.00093 -0.00175 -0.02117 -0.02324 3.11216 D9 -1.03151 0.00146 0.00443 0.03278 0.03772 -0.99379 Item Value Threshold Converged? Maximum Force 0.007322 0.000450 NO RMS Force 0.001790 0.000300 NO Maximum Displacement 0.030590 0.001800 NO RMS Displacement 0.012213 0.001200 NO Predicted change in Energy=-4.123164D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003648 -0.000000 -0.007709 2 6 0 -0.019098 0.000000 1.504698 3 35 0 1.814163 -0.000000 2.269918 4 1 0 -0.487707 0.887158 1.921648 5 1 0 -0.487707 -0.887158 1.921648 6 1 0 -1.036795 0.000000 -0.369646 7 1 0 0.496947 0.884322 -0.403611 8 1 0 0.496947 -0.884322 -0.403611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512486 0.000000 3 Br 2.914108 1.986557 0.000000 4 H 2.178023 1.086505 2.491375 0.000000 5 H 2.178023 1.086505 2.491375 1.774317 0.000000 6 H 1.094710 2.132809 3.885262 2.517654 2.517654 7 H 1.090578 2.165634 3.108833 2.525150 3.084561 8 H 1.090578 2.165634 3.108833 3.084561 2.525150 6 7 8 6 H 0.000000 7 H 1.770746 0.000000 8 H 1.770746 1.768644 0.000000 Stoichiometry C2H5Br Framework group CS[SG(C2HBr),X(H4)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.571442 -2.053166 0.000000 2 6 0 0.595426 -1.090860 0.000000 3 35 0 0.000000 0.804364 -0.000000 4 1 0 1.216199 -1.180770 0.887158 5 1 0 1.216199 -1.180770 -0.887158 6 1 0 -0.182869 -3.076592 0.000000 7 1 0 -1.196716 -1.925231 0.884322 8 1 0 -1.196716 -1.925231 -0.884322 --------------------------------------------------------------------- Rotational constants (GHZ): 30.4027337 3.6879377 3.4301804 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 92 symmetry adapted basis functions of A' symmetry. There are 45 symmetry adapted basis functions of A" symmetry. 137 basis functions, 224 primitive gaussians, 145 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 162.5015679884 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+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= 137 RedAO= T EigKep= 1.67D-04 NBF= 92 45 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 92 45 Initial guess from the checkpoint file: "/scratch/webmo-1704971/392032/Gau-2620506.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000327 Ang= -0.04 deg. Initial guess 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") 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") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 symmetry-blocked form, NReq=67394854. 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) = -2653.39932092 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000152329 -0.000000000 0.000583293 2 6 -0.000587520 -0.000000000 0.000321124 3 35 0.000958080 -0.000000000 -0.000039483 4 1 -0.000095337 0.000015311 -0.000368968 5 1 -0.000095337 -0.000015311 -0.000368968 6 1 -0.000142813 0.000000000 -0.000546547 7 1 -0.000094701 0.000080890 0.000209774 8 1 -0.000094701 -0.000080890 0.000209774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000958080 RMS 0.000320174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000891428 RMS 0.000369167 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -4.27D-04 DEPred=-4.12D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 7.8953D-01 3.4935D-01 Trust test= 1.04D+00 RLast= 1.16D-01 DXMaxT set to 4.69D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.04624 0.05327 0.05337 0.05668 Eigenvalues --- 0.13351 0.16000 0.16000 0.16010 0.16153 Eigenvalues --- 0.17708 0.22559 0.30318 0.34769 0.34813 Eigenvalues --- 0.34813 0.34815 0.34856 RFO step: Lambda=-1.92917088D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.02533. Iteration 1 RMS(Cart)= 0.00356777 RMS(Int)= 0.00001248 Iteration 2 RMS(Cart)= 0.00000994 RMS(Int)= 0.00000981 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000981 ClnCor: largest displacement from symmetrization is 1.43D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85818 -0.00046 0.00090 -0.00290 -0.00201 2.85618 R2 2.06870 0.00032 -0.00007 0.00099 0.00092 2.06962 R3 2.06089 -0.00005 -0.00002 -0.00012 -0.00014 2.06075 R4 2.06089 -0.00005 -0.00002 -0.00012 -0.00014 2.06075 R5 3.75405 0.00087 -0.00083 0.00603 0.00520 3.75925 R6 2.05320 -0.00009 0.00005 -0.00033 -0.00027 2.05292 R7 2.05320 -0.00009 0.00005 -0.00033 -0.00027 2.05292 A1 1.89755 0.00077 0.00030 0.00468 0.00498 1.90252 A2 1.94732 -0.00035 -0.00035 -0.00182 -0.00217 1.94515 A3 1.94732 -0.00035 -0.00035 -0.00182 -0.00217 1.94515 A4 1.88934 -0.00019 0.00017 -0.00100 -0.00083 1.88851 A5 1.88934 -0.00019 0.00017 -0.00100 -0.00083 1.88851 A6 1.89129 0.00030 0.00009 0.00095 0.00104 1.89233 A7 1.95601 -0.00089 0.00002 -0.00387 -0.00386 1.95214 A8 1.96941 -0.00024 -0.00071 -0.00069 -0.00137 1.96803 A9 1.96941 -0.00024 -0.00071 -0.00069 -0.00137 1.96803 A10 1.82368 0.00059 0.00097 0.00156 0.00252 1.82620 A11 1.82368 0.00059 0.00097 0.00156 0.00252 1.82620 A12 1.91073 0.00032 -0.00037 0.00250 0.00216 1.91289 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.08862 -0.00002 0.00077 -0.00114 -0.00036 -1.08897 D3 1.08862 0.00002 -0.00077 0.00114 0.00036 1.08897 D4 -1.05919 0.00005 0.00018 0.00067 0.00085 -1.05833 D5 0.99379 0.00003 0.00096 -0.00047 0.00050 0.99429 D6 -3.11216 0.00008 -0.00059 0.00181 0.00121 -3.11096 D7 1.05919 -0.00005 -0.00018 -0.00067 -0.00085 1.05833 D8 3.11216 -0.00008 0.00059 -0.00181 -0.00121 3.11096 D9 -0.99379 -0.00003 -0.00096 0.00047 -0.00050 -0.99429 Item Value Threshold Converged? Maximum Force 0.000891 0.000450 NO RMS Force 0.000369 0.000300 NO Maximum Displacement 0.008960 0.001800 NO RMS Displacement 0.003573 0.001200 NO Predicted change in Energy=-9.926015D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004534 -0.000000 -0.005999 2 6 0 -0.020506 0.000000 1.505341 3 35 0 1.817973 -0.000000 2.265176 4 1 0 -0.489138 0.887717 1.920695 5 1 0 -0.489138 -0.887717 1.920695 6 1 0 -1.036195 0.000000 -0.373602 7 1 0 0.497321 0.884594 -0.399487 8 1 0 0.497321 -0.884594 -0.399487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511425 0.000000 3 Br 2.912004 1.989310 0.000000 4 H 2.176013 1.086359 2.495890 0.000000 5 H 2.176013 1.086359 2.495890 1.775435 0.000000 6 H 1.095196 2.135896 3.887084 2.520141 2.520141 7 H 1.090504 2.163104 3.102750 2.521181 3.081790 8 H 1.090504 2.163104 3.102750 3.081790 2.521181 6 7 8 6 H 0.000000 7 H 1.770550 0.000000 8 H 1.770550 1.769188 0.000000 Stoichiometry C2H5Br Framework group CS[SG(C2HBr),X(H4)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.572076 -2.050916 -0.000000 2 6 0 0.597200 -1.093210 -0.000000 3 35 0 -0.000000 0.804342 0.000000 4 1 0 1.216489 -1.186030 0.887717 5 1 0 1.216489 -1.186030 -0.887717 6 1 0 -0.191882 -3.078003 -0.000000 7 1 0 -1.195918 -1.918584 0.884594 8 1 0 -1.195918 -1.918584 -0.884594 --------------------------------------------------------------------- Rotational constants (GHZ): 30.3225832 3.6898802 3.4309755 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 92 symmetry adapted basis functions of A' symmetry. There are 45 symmetry adapted basis functions of A" symmetry. 137 basis functions, 224 primitive gaussians, 145 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 162.4589674687 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+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= 137 RedAO= T EigKep= 1.66D-04 NBF= 92 45 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 92 45 Initial guess from the checkpoint file: "/scratch/webmo-1704971/392032/Gau-2620506.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000382 Ang= 0.04 deg. Initial guess 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") 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") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=67394854. 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) = -2653.39933170 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000204746 0.000000000 -0.000137636 2 6 -0.000315635 0.000000000 0.000346554 3 35 0.000030552 -0.000000000 -0.000112570 4 1 0.000059509 0.000014686 0.000017801 5 1 0.000059509 -0.000014686 0.000017801 6 1 0.000026419 0.000000000 -0.000087500 7 1 -0.000032550 0.000028669 -0.000022224 8 1 -0.000032550 -0.000028669 -0.000022224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346554 RMS 0.000114646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000341612 RMS 0.000097992 Search for a local minimum. Step number 4 out of a maximum of 38 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= -1.08D-05 DEPred=-9.93D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-02 DXNew= 7.8953D-01 3.1452D-02 Trust test= 1.09D+00 RLast= 1.05D-02 DXMaxT set to 4.69D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.04432 0.05357 0.05360 0.05646 Eigenvalues --- 0.13452 0.14664 0.16000 0.16000 0.16025 Eigenvalues --- 0.18034 0.22474 0.31843 0.34725 0.34813 Eigenvalues --- 0.34813 0.34819 0.34934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.72986739D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17306 -0.17306 Iteration 1 RMS(Cart)= 0.00123544 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 ClnCor: largest displacement from symmetrization is 2.94D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85618 0.00027 -0.00035 0.00127 0.00093 2.85711 R2 2.06962 0.00000 0.00016 -0.00006 0.00010 2.06972 R3 2.06075 0.00002 -0.00002 0.00006 0.00004 2.06079 R4 2.06075 0.00002 -0.00002 0.00006 0.00004 2.06079 R5 3.75925 -0.00001 0.00090 -0.00038 0.00052 3.75978 R6 2.05292 -0.00001 -0.00005 -0.00000 -0.00005 2.05287 R7 2.05292 -0.00001 -0.00005 -0.00000 -0.00005 2.05287 A1 1.90252 0.00012 0.00086 0.00028 0.00115 1.90367 A2 1.94515 0.00000 -0.00038 0.00030 -0.00008 1.94507 A3 1.94515 0.00000 -0.00038 0.00030 -0.00008 1.94507 A4 1.88851 -0.00007 -0.00014 -0.00048 -0.00062 1.88789 A5 1.88851 -0.00007 -0.00014 -0.00048 -0.00062 1.88789 A6 1.89233 0.00001 0.00018 0.00003 0.00021 1.89254 A7 1.95214 -0.00034 -0.00067 -0.00153 -0.00220 1.94994 A8 1.96803 0.00009 -0.00024 0.00084 0.00060 1.96863 A9 1.96803 0.00009 -0.00024 0.00084 0.00060 1.96863 A10 1.82620 0.00009 0.00044 -0.00043 0.00001 1.82620 A11 1.82620 0.00009 0.00044 -0.00043 0.00001 1.82620 A12 1.91289 -0.00001 0.00037 0.00053 0.00090 1.91380 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.08897 -0.00006 -0.00006 -0.00103 -0.00109 -1.09006 D3 1.08897 0.00006 0.00006 0.00103 0.00109 1.09006 D4 -1.05833 -0.00001 0.00015 -0.00023 -0.00008 -1.05841 D5 0.99429 -0.00007 0.00009 -0.00126 -0.00117 0.99312 D6 -3.11096 0.00006 0.00021 0.00081 0.00101 -3.10994 D7 1.05833 0.00001 -0.00015 0.00023 0.00008 1.05841 D8 3.11096 -0.00006 -0.00021 -0.00081 -0.00101 3.10994 D9 -0.99429 0.00007 -0.00009 0.00126 0.00117 -0.99312 Item Value Threshold Converged? Maximum Force 0.000342 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.003807 0.001800 NO RMS Displacement 0.001236 0.001200 NO Predicted change in Energy=-8.651462D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004513 -0.000000 -0.005842 2 6 0 -0.021550 0.000000 1.505977 3 35 0 1.818323 -0.000000 2.263162 4 1 0 -0.489381 0.887979 1.921605 5 1 0 -0.489381 -0.887979 1.921605 6 1 0 -1.035540 0.000000 -0.375367 7 1 0 0.497573 0.884678 -0.398904 8 1 0 0.497573 -0.884678 -0.398904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511915 0.000000 3 Br 2.910516 1.989587 0.000000 4 H 2.176846 1.086333 2.496130 0.000000 5 H 2.176846 1.086333 2.496130 1.775959 0.000000 6 H 1.095247 2.137202 3.886690 2.522475 2.522475 7 H 1.090524 2.163496 3.100585 2.521677 3.082394 8 H 1.090524 2.163496 3.100585 3.082394 2.521677 6 7 8 6 H 0.000000 7 H 1.770210 0.000000 8 H 1.770210 1.769355 0.000000 Stoichiometry C2H5Br Framework group CS[SG(C2HBr),X(H4)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.572805 -2.049580 0.000000 2 6 0 0.598394 -1.093453 -0.000000 3 35 0 0.000000 0.804015 -0.000000 4 1 0 1.217296 -1.186048 0.887979 5 1 0 1.217296 -1.186048 -0.887979 6 1 0 -0.195431 -3.077759 0.000000 7 1 0 -1.196348 -1.916229 0.884678 8 1 0 -1.196348 -1.916229 -0.884678 --------------------------------------------------------------------- Rotational constants (GHZ): 30.2579270 3.6930304 3.4329259 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 92 symmetry adapted basis functions of A' symmetry. There are 45 symmetry adapted basis functions of A" symmetry. 137 basis functions, 224 primitive gaussians, 145 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 162.4707942878 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+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= 137 RedAO= T EigKep= 1.67D-04 NBF= 92 45 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 92 45 Initial guess from the checkpoint file: "/scratch/webmo-1704971/392032/Gau-2620506.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000136 Ang= 0.02 deg. Initial guess 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") 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") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=67394854. 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) = -2653.39933261 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000008481 0.000000000 -0.000042429 2 6 -0.000038713 0.000000000 0.000008028 3 35 -0.000013466 0.000000000 -0.000012009 4 1 0.000017580 -0.000009084 -0.000000544 5 1 0.000017580 0.000009084 -0.000000544 6 1 0.000007739 0.000000000 0.000015961 7 1 0.000000400 -0.000000213 0.000015769 8 1 0.000000400 0.000000213 0.000015769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042429 RMS 0.000014940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023188 RMS 0.000010935 Search for a local minimum. Step number 5 out of a maximum of 38 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= -9.07D-07 DEPred=-8.65D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 4.11D-03 DXMaxT set to 4.69D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00237 0.04239 0.05356 0.05371 0.05640 Eigenvalues --- 0.13248 0.14915 0.16000 0.16000 0.16372 Eigenvalues --- 0.18078 0.21865 0.32301 0.34713 0.34813 Eigenvalues --- 0.34813 0.34913 0.34930 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.51342749D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08691 -0.09241 0.00550 Iteration 1 RMS(Cart)= 0.00011379 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 9.38D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85711 -0.00000 0.00009 -0.00009 -0.00000 2.85710 R2 2.06972 -0.00001 0.00000 -0.00003 -0.00003 2.06969 R3 2.06079 -0.00001 0.00000 -0.00002 -0.00002 2.06077 R4 2.06079 -0.00001 0.00000 -0.00002 -0.00002 2.06077 R5 3.75978 -0.00002 0.00002 -0.00004 -0.00002 3.75976 R6 2.05287 -0.00002 -0.00000 -0.00005 -0.00005 2.05282 R7 2.05287 -0.00002 -0.00000 -0.00005 -0.00005 2.05282 A1 1.90367 -0.00001 0.00007 -0.00010 -0.00003 1.90364 A2 1.94507 -0.00001 0.00000 -0.00011 -0.00011 1.94497 A3 1.94507 -0.00001 0.00000 -0.00011 -0.00011 1.94497 A4 1.88789 0.00001 -0.00005 0.00013 0.00008 1.88797 A5 1.88789 0.00001 -0.00005 0.00013 0.00008 1.88797 A6 1.89254 0.00002 0.00001 0.00008 0.00009 1.89264 A7 1.94994 -0.00002 -0.00017 0.00000 -0.00017 1.94978 A8 1.96863 0.00001 0.00006 0.00003 0.00009 1.96872 A9 1.96863 0.00001 0.00006 0.00003 0.00009 1.96872 A10 1.82620 0.00000 -0.00001 -0.00005 -0.00007 1.82614 A11 1.82620 0.00000 -0.00001 -0.00005 -0.00007 1.82614 A12 1.91380 -0.00000 0.00007 0.00003 0.00010 1.91390 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.09006 -0.00001 -0.00009 -0.00005 -0.00014 -1.09020 D3 1.09006 0.00001 0.00009 0.00005 0.00014 1.09020 D4 -1.05841 0.00000 -0.00001 0.00003 0.00002 -1.05840 D5 0.99312 -0.00001 -0.00010 -0.00002 -0.00012 0.99299 D6 -3.10994 0.00001 0.00008 0.00007 0.00015 -3.10979 D7 1.05841 -0.00000 0.00001 -0.00003 -0.00002 1.05840 D8 3.10994 -0.00001 -0.00008 -0.00007 -0.00015 3.10979 D9 -0.99312 0.00001 0.00010 0.00002 0.00012 -0.99299 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000399 0.001800 YES RMS Displacement 0.000114 0.001200 YES Predicted change in Energy=-1.075863D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5119 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0952 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0905 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0905 -DE/DX = 0.0 ! ! R5 R(2,3) 1.9896 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0863 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0863 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.0723 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.4445 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.4445 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.168 -DE/DX = 0.0 ! ! A5 A(6,1,8) 108.168 -DE/DX = 0.0 ! ! A6 A(7,1,8) 108.4347 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.7236 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.7944 -DE/DX = 0.0 ! ! A9 A(1,2,5) 112.7944 -DE/DX = 0.0 ! ! A10 A(3,2,4) 104.6337 -DE/DX = 0.0 ! ! A11 A(3,2,5) 104.6337 -DE/DX = 0.0 ! ! A12 A(4,2,5) 109.6526 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -62.4561 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 62.4561 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -60.6426 -DE/DX = 0.0 ! ! D5 D(7,1,2,4) 56.9013 -DE/DX = 0.0 ! ! D6 D(7,1,2,5) -178.1865 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) 60.6426 -DE/DX = 0.0 ! ! D8 D(8,1,2,4) 178.1865 -DE/DX = 0.0 ! ! D9 D(8,1,2,5) -56.9013 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004513 -0.000000 -0.005842 2 6 0 -0.021550 0.000000 1.505977 3 35 0 1.818323 -0.000000 2.263162 4 1 0 -0.489381 0.887979 1.921605 5 1 0 -0.489381 -0.887979 1.921605 6 1 0 -1.035540 0.000000 -0.375367 7 1 0 0.497573 0.884678 -0.398904 8 1 0 0.497573 -0.884678 -0.398904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511915 0.000000 3 Br 2.910516 1.989587 0.000000 4 H 2.176846 1.086333 2.496130 0.000000 5 H 2.176846 1.086333 2.496130 1.775959 0.000000 6 H 1.095247 2.137202 3.886690 2.522475 2.522475 7 H 1.090524 2.163496 3.100585 2.521677 3.082394 8 H 1.090524 2.163496 3.100585 3.082394 2.521677 6 7 8 6 H 0.000000 7 H 1.770210 0.000000 8 H 1.770210 1.769355 0.000000 Stoichiometry C2H5Br Framework group CS[SG(C2HBr),X(H4)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.572805 -2.049580 0.000000 2 6 0 0.598394 -1.093453 0.000000 3 35 0 0.000000 0.804015 -0.000000 4 1 0 1.217296 -1.186048 0.887979 5 1 0 1.217296 -1.186048 -0.887979 6 1 0 -0.195431 -3.077759 0.000000 7 1 0 -1.196348 -1.916229 0.884678 8 1 0 -1.196348 -1.916229 -0.884678 --------------------------------------------------------------------- Rotational constants (GHZ): 30.2579270 3.6930304 3.4329259 ********************************************************************** 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") 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") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (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 -- -482.80326 -62.45771 -56.27745 -56.27362 -56.27359 Alpha occ. eigenvalues -- -10.23289 -10.18144 -8.67642 -6.50729 -6.49500 Alpha occ. eigenvalues -- -6.49491 -2.61754 -2.61406 -2.61398 -2.60422 Alpha occ. eigenvalues -- -2.60421 -0.82072 -0.73607 -0.62593 -0.48089 Alpha occ. eigenvalues -- -0.44943 -0.41342 -0.38242 -0.35676 -0.28010 Alpha occ. eigenvalues -- -0.27899 Alpha virt. eigenvalues -- -0.02374 0.00221 0.02420 0.03636 0.03912 Alpha virt. eigenvalues -- 0.06686 0.07155 0.07338 0.07673 0.08150 Alpha virt. eigenvalues -- 0.10632 0.11864 0.13094 0.14840 0.16124 Alpha virt. eigenvalues -- 0.17023 0.21893 0.23086 0.27649 0.32464 Alpha virt. eigenvalues -- 0.33645 0.34320 0.36041 0.38256 0.39586 Alpha virt. eigenvalues -- 0.41264 0.42623 0.43647 0.44638 0.49757 Alpha virt. eigenvalues -- 0.50771 0.51801 0.54199 0.57898 0.58035 Alpha virt. eigenvalues -- 0.59629 0.65919 0.69848 0.74391 0.76762 Alpha virt. eigenvalues -- 0.78776 0.85755 0.88944 0.90548 1.02148 Alpha virt. eigenvalues -- 1.03405 1.11731 1.16305 1.19943 1.23676 Alpha virt. eigenvalues -- 1.27333 1.44252 1.61307 1.68877 1.70005 Alpha virt. eigenvalues -- 1.76139 1.80515 1.83845 1.84888 1.88212 Alpha virt. eigenvalues -- 1.93535 1.95144 1.95582 2.02331 2.10857 Alpha virt. eigenvalues -- 2.12828 2.13673 2.15808 2.25302 2.25836 Alpha virt. eigenvalues -- 2.31239 2.35180 2.39773 2.41496 2.61115 Alpha virt. eigenvalues -- 2.65228 2.72655 2.74312 2.78270 2.99058 Alpha virt. eigenvalues -- 3.14001 3.19198 3.22485 3.23222 3.27658 Alpha virt. eigenvalues -- 3.34890 3.38040 3.43191 3.47506 3.52375 Alpha virt. eigenvalues -- 3.78515 4.17179 4.19726 4.21272 4.42446 Alpha virt. eigenvalues -- 6.20464 6.21996 6.26319 6.29291 6.33490 Alpha virt. eigenvalues -- 6.75080 7.56976 7.57838 7.71653 23.83723 Alpha virt. eigenvalues -- 23.96640 47.96774 289.77917 289.78802 289.96114 Alpha virt. eigenvalues -- 1020.76735 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.033946 0.255650 -0.064423 -0.042177 -0.042177 0.389865 2 C 0.255650 4.973640 0.253001 0.423962 0.423962 -0.032840 3 Br -0.064423 0.253001 34.975750 -0.043029 -0.043029 0.009844 4 H -0.042177 0.423962 -0.043029 0.563496 -0.040810 -0.004154 5 H -0.042177 0.423962 -0.043029 -0.040810 0.563496 -0.004154 6 H 0.389865 -0.032840 0.009844 -0.004154 -0.004154 0.576577 7 H 0.419945 -0.039682 -0.002846 -0.007495 0.007324 -0.029033 8 H 0.419945 -0.039682 -0.002846 0.007324 -0.007495 -0.029033 7 8 1 C 0.419945 0.419945 2 C -0.039682 -0.039682 3 Br -0.002846 -0.002846 4 H -0.007495 0.007324 5 H 0.007324 -0.007495 6 H -0.029033 -0.029033 7 H 0.550434 -0.029803 8 H -0.029803 0.550434 Mulliken charges: 1 1 C -0.370573 2 C -0.218009 3 Br -0.082422 4 H 0.142883 5 H 0.142883 6 H 0.122927 7 H 0.131155 8 H 0.131155 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014665 2 C 0.067757 3 Br -0.082422 Electronic spatial extent (au): = 384.0721 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4709 Y= -2.2478 Z= -0.0000 Tot= 2.2966 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.2815 YY= -30.2166 ZZ= -32.5748 XY= -1.0374 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5905 YY= 1.4744 ZZ= -0.8838 XY= -1.0374 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2274 YYY= 23.0023 ZZZ= -0.0000 XYY= -0.4789 XXY= 6.2533 XXZ= 0.0000 XZZ= 0.6881 YZZ= 6.1264 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -87.4977 YYYY= -349.9001 ZZZZ= -52.9095 XXXY= -15.3094 XXXZ= -0.0000 YYYX= -18.9956 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -75.7364 XXZZ= -20.9154 YYZZ= -70.6022 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -4.9858 N-N= 1.624707942878D+02 E-N=-6.661896408682D+03 KE= 2.650182237671D+03 Symmetry A' KE= 2.269785718451D+03 Symmetry A" KE= 3.803965192205D+02 B after Tr= -0.084127 0.000000 -0.052441 Rot= 0.999948 -0.000000 -0.010241 -0.000000 Ang= -1.17 deg. Final structure in terms of initial Z-matrix: C C,1,B1 Br,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 H,1,B5,2,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 Variables: B1=1.5119152 B2=1.98958747 B3=1.08633349 B4=1.08633349 B5=1.09524677 B6=1.09052365 B7=1.09052365 A1=111.72356 A2=112.79441995 A3=112.79441995 A4=109.07225917 A5=111.4444725 A6=111.4444725 D1=117.54391424 D2=-117.54391424 D3=180. D4=-60.64257934 D5=60.64257934 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C2H5Br1\ESSELMAN\07-Jul -2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C2H5Br\\0,1\C,-0.0045126993, 0.,-0.0058419511\C,-0.0215497793,0.,1.5059772528\Br,1.8183225462,0.,2. 2631616005\H,-0.4893811872,0.8879793888,1.9216054902\H,-0.4893811872,- 0.8879793888,1.9216054902\H,-1.0355397978,0.,-0.3753667992\H,0.4975727 604,0.8846775335,-0.3989038746\H,0.4975727604,-0.8846775335,-0.3989038 746\\Version=ES64L-G16RevC.01\State=1-A'\HF=-2653.3993326\RMSD=3.431e- 09\RMSF=1.494e-05\Dipole=-0.7975021,0.,-0.4247683\Quadrupole=1.2241683 ,-0.6571142,-0.5670541,0.,0.6180265,0.\PG=CS [SG(C2H1Br1),X(H4)]\\@ The archive entry for this job was punched. DISAPPOINTMENT IS THE NURSE OF WISDOM. SIR BOYLE ROCHE Job cpu time: 0 days 0 hours 3 minutes 53.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 17.1 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue Jul 7 09:04:14 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/392032/Gau-2620506.chk" ------ C2H5Br ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0045126993,0.,-0.0058419511 C,0,-0.0215497793,0.,1.5059772528 Br,0,1.8183225462,0.,2.2631616005 H,0,-0.4893811872,0.8879793888,1.9216054902 H,0,-0.4893811872,-0.8879793888,1.9216054902 H,0,-1.0355397978,0.,-0.3753667992 H,0,0.4975727604,0.8846775335,-0.3989038746 H,0,0.4975727604,-0.8846775335,-0.3989038746 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5119 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0952 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0905 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.0905 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.9896 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0863 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0863 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 109.0723 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 111.4445 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 111.4445 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 108.168 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 108.168 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 108.4347 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.7236 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 112.7944 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 112.7944 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 104.6337 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 104.6337 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 109.6526 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -62.4561 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 62.4561 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -60.6426 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,4) 56.9013 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,5) -178.1865 calculate D2E/DX2 analytically ! ! D7 D(8,1,2,3) 60.6426 calculate D2E/DX2 analytically ! ! D8 D(8,1,2,4) 178.1865 calculate D2E/DX2 analytically ! ! D9 D(8,1,2,5) -56.9013 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 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 -0.004513 -0.000000 -0.005842 2 6 0 -0.021550 0.000000 1.505977 3 35 0 1.818323 -0.000000 2.263162 4 1 0 -0.489381 0.887979 1.921605 5 1 0 -0.489381 -0.887979 1.921605 6 1 0 -1.035540 0.000000 -0.375367 7 1 0 0.497573 0.884678 -0.398904 8 1 0 0.497573 -0.884678 -0.398904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511915 0.000000 3 Br 2.910516 1.989587 0.000000 4 H 2.176846 1.086333 2.496130 0.000000 5 H 2.176846 1.086333 2.496130 1.775959 0.000000 6 H 1.095247 2.137202 3.886690 2.522475 2.522475 7 H 1.090524 2.163496 3.100585 2.521677 3.082394 8 H 1.090524 2.163496 3.100585 3.082394 2.521677 6 7 8 6 H 0.000000 7 H 1.770210 0.000000 8 H 1.770210 1.769355 0.000000 Stoichiometry C2H5Br Framework group CS[SG(C2HBr),X(H4)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.572805 -2.049580 0.000000 2 6 0 0.598394 -1.093453 0.000000 3 35 0 -0.000000 0.804015 0.000000 4 1 0 1.217296 -1.186048 0.887979 5 1 0 1.217296 -1.186048 -0.887979 6 1 0 -0.195431 -3.077759 0.000000 7 1 0 -1.196348 -1.916229 0.884678 8 1 0 -1.196348 -1.916229 -0.884678 --------------------------------------------------------------------- Rotational constants (GHZ): 30.2579270 3.6930304 3.4329259 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 92 symmetry adapted basis functions of A' symmetry. There are 45 symmetry adapted basis functions of A" symmetry. 137 basis functions, 224 primitive gaussians, 145 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 162.4707942878 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+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= 137 RedAO= T EigKep= 1.67D-04 NBF= 92 45 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 92 45 Initial guess from the checkpoint file: "/scratch/webmo-1704971/392032/Gau-2620506.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess 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") 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") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=67394854. 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) = -2653.39933261 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0012 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 137 NOA= 26 NOB= 26 NVA= 111 NVB= 111 **** Warning!!: The largest alpha MO coefficient is 0.27147232D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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 symmetry-blocked form, NReq=67398597. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 21. 21 vectors produced by pass 0 Test12= 1.37D-14 4.76D-09 XBig12= 4.97D+01 4.35D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 1.37D-14 4.76D-09 XBig12= 6.95D+00 6.21D-01. 21 vectors produced by pass 2 Test12= 1.37D-14 4.76D-09 XBig12= 1.84D-01 8.92D-02. 21 vectors produced by pass 3 Test12= 1.37D-14 4.76D-09 XBig12= 9.68D-04 6.75D-03. 21 vectors produced by pass 4 Test12= 1.37D-14 4.76D-09 XBig12= 2.14D-06 2.43D-04. 13 vectors produced by pass 5 Test12= 1.37D-14 4.76D-09 XBig12= 2.85D-09 8.02D-06. 3 vectors produced by pass 6 Test12= 1.37D-14 4.76D-09 XBig12= 4.29D-12 4.29D-07. 3 vectors produced by pass 7 Test12= 1.37D-14 4.76D-09 XBig12= 6.65D-15 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 124 with 21 vectors. Isotropic polarizability for W= 0.000000 47.20 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") 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") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (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 -- -482.80326 -62.45771 -56.27745 -56.27362 -56.27359 Alpha occ. eigenvalues -- -10.23289 -10.18144 -8.67642 -6.50729 -6.49500 Alpha occ. eigenvalues -- -6.49491 -2.61754 -2.61406 -2.61398 -2.60422 Alpha occ. eigenvalues -- -2.60421 -0.82072 -0.73607 -0.62593 -0.48089 Alpha occ. eigenvalues -- -0.44943 -0.41342 -0.38242 -0.35676 -0.28010 Alpha occ. eigenvalues -- -0.27899 Alpha virt. eigenvalues -- -0.02374 0.00221 0.02420 0.03636 0.03912 Alpha virt. eigenvalues -- 0.06686 0.07155 0.07338 0.07673 0.08150 Alpha virt. eigenvalues -- 0.10632 0.11864 0.13094 0.14840 0.16124 Alpha virt. eigenvalues -- 0.17023 0.21893 0.23086 0.27649 0.32464 Alpha virt. eigenvalues -- 0.33645 0.34320 0.36041 0.38256 0.39586 Alpha virt. eigenvalues -- 0.41264 0.42623 0.43647 0.44638 0.49757 Alpha virt. eigenvalues -- 0.50771 0.51801 0.54199 0.57898 0.58035 Alpha virt. eigenvalues -- 0.59629 0.65919 0.69848 0.74391 0.76762 Alpha virt. eigenvalues -- 0.78776 0.85755 0.88944 0.90548 1.02148 Alpha virt. eigenvalues -- 1.03405 1.11731 1.16305 1.19943 1.23676 Alpha virt. eigenvalues -- 1.27333 1.44252 1.61307 1.68877 1.70005 Alpha virt. eigenvalues -- 1.76139 1.80515 1.83845 1.84888 1.88212 Alpha virt. eigenvalues -- 1.93535 1.95144 1.95582 2.02331 2.10857 Alpha virt. eigenvalues -- 2.12828 2.13673 2.15808 2.25302 2.25836 Alpha virt. eigenvalues -- 2.31239 2.35180 2.39773 2.41496 2.61115 Alpha virt. eigenvalues -- 2.65228 2.72655 2.74312 2.78270 2.99058 Alpha virt. eigenvalues -- 3.14001 3.19198 3.22485 3.23222 3.27658 Alpha virt. eigenvalues -- 3.34890 3.38040 3.43191 3.47506 3.52375 Alpha virt. eigenvalues -- 3.78515 4.17179 4.19726 4.21272 4.42446 Alpha virt. eigenvalues -- 6.20464 6.21996 6.26319 6.29291 6.33490 Alpha virt. eigenvalues -- 6.75080 7.56976 7.57838 7.71653 23.83723 Alpha virt. eigenvalues -- 23.96640 47.96774 289.77917 289.78802 289.96114 Alpha virt. eigenvalues -- 1020.76735 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.033946 0.255650 -0.064423 -0.042177 -0.042177 0.389865 2 C 0.255650 4.973640 0.253001 0.423962 0.423962 -0.032840 3 Br -0.064423 0.253001 34.975750 -0.043029 -0.043029 0.009844 4 H -0.042177 0.423962 -0.043029 0.563496 -0.040810 -0.004154 5 H -0.042177 0.423962 -0.043029 -0.040810 0.563496 -0.004154 6 H 0.389865 -0.032840 0.009844 -0.004154 -0.004154 0.576577 7 H 0.419945 -0.039682 -0.002846 -0.007495 0.007324 -0.029033 8 H 0.419945 -0.039682 -0.002846 0.007324 -0.007495 -0.029033 7 8 1 C 0.419945 0.419945 2 C -0.039682 -0.039682 3 Br -0.002846 -0.002846 4 H -0.007495 0.007324 5 H 0.007324 -0.007495 6 H -0.029033 -0.029033 7 H 0.550434 -0.029803 8 H -0.029803 0.550434 Mulliken charges: 1 1 C -0.370573 2 C -0.218009 3 Br -0.082422 4 H 0.142883 5 H 0.142883 6 H 0.122927 7 H 0.131155 8 H 0.131155 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014665 2 C 0.067757 3 Br -0.082422 APT charges: 1 1 C -0.006876 2 C 0.355303 3 Br -0.296018 4 H -0.029759 5 H -0.029759 6 H -0.013001 7 H 0.010054 8 H 0.010054 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000232 2 C 0.295786 3 Br -0.296018 Electronic spatial extent (au): = 384.0721 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4709 Y= -2.2478 Z= 0.0000 Tot= 2.2966 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.2815 YY= -30.2166 ZZ= -32.5748 XY= -1.0374 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5905 YY= 1.4744 ZZ= -0.8838 XY= -1.0374 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2274 YYY= 23.0023 ZZZ= 0.0000 XYY= -0.4789 XXY= 6.2533 XXZ= 0.0000 XZZ= 0.6881 YZZ= 6.1264 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -87.4977 YYYY= -349.9002 ZZZZ= -52.9095 XXXY= -15.3094 XXXZ= -0.0000 YYYX= -18.9956 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -75.7364 XXZZ= -20.9154 YYZZ= -70.6022 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -4.9858 N-N= 1.624707942878D+02 E-N=-6.661896403920D+03 KE= 2.650182236216D+03 Symmetry A' KE= 2.269785717428D+03 Symmetry A" KE= 3.803965187883D+02 Exact polarizability: 41.866 -0.857 59.907 -0.000 0.000 39.821 Approx polarizability: 60.476 -5.676 84.530 -0.000 0.000 58.878 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0114 0.0128 0.0162 5.3565 5.6442 12.4481 Low frequencies --- 256.8809 283.0547 544.4247 Diagonal vibrational polarizability: 0.2039064 4.0868774 0.3578104 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 -- 256.8809 283.0547 544.4247 Red. masses -- 1.0775 3.2728 4.1949 Frc consts -- 0.0419 0.1545 0.7326 IR Inten -- 0.0009 2.4374 18.8752 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.01 -0.01 0.34 -0.00 0.04 0.06 -0.00 2 6 0.00 0.00 -0.07 0.18 0.08 0.00 -0.27 0.41 -0.00 3 35 -0.00 -0.00 0.01 -0.03 -0.08 -0.00 0.03 -0.08 0.00 4 1 0.05 0.00 -0.11 0.17 0.04 0.01 -0.22 0.30 -0.04 5 1 -0.05 -0.00 -0.11 0.17 0.04 -0.01 -0.22 0.30 0.04 6 1 -0.00 0.00 0.61 -0.35 0.22 -0.00 0.53 0.24 0.00 7 1 -0.26 0.41 -0.24 0.02 0.55 -0.01 -0.02 -0.25 0.01 8 1 0.26 -0.41 -0.24 0.02 0.55 0.01 -0.02 -0.25 -0.01 4 5 6 A" A' A" Frequencies -- 776.7181 971.5410 1031.4684 Red. masses -- 1.1159 1.7810 1.1608 Frc consts -- 0.3966 0.9904 0.7276 IR Inten -- 3.9626 18.7445 0.1374 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.03 0.07 0.19 0.00 -0.00 -0.00 0.07 2 6 -0.00 0.00 0.09 -0.08 -0.15 -0.00 0.00 0.00 -0.09 3 35 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.01 4 1 0.49 -0.05 -0.26 -0.14 -0.37 0.02 -0.14 0.58 0.05 5 1 -0.49 0.05 -0.26 -0.14 -0.37 -0.02 0.14 -0.58 0.05 6 1 0.00 0.00 -0.16 0.63 0.38 -0.00 0.00 0.00 -0.20 7 1 -0.32 -0.21 -0.17 0.08 -0.19 0.06 -0.27 -0.17 -0.10 8 1 0.32 0.21 -0.17 0.08 -0.19 -0.06 0.27 0.17 -0.10 7 8 9 A' A" A' Frequencies -- 1076.4391 1266.0256 1273.5354 Red. masses -- 2.0602 1.2623 1.2297 Frc consts -- 1.4065 1.1921 1.1751 IR Inten -- 0.0791 0.4148 58.9106 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.00 -0.00 -0.00 0.00 -0.12 -0.05 0.05 0.00 2 6 0.21 0.09 0.00 0.00 -0.00 0.09 0.01 -0.12 -0.00 3 35 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 4 1 0.19 -0.17 -0.00 0.29 0.50 -0.07 0.02 0.67 0.06 5 1 0.19 -0.17 0.00 -0.29 -0.50 -0.07 0.02 0.67 -0.06 6 1 0.39 0.21 0.00 0.00 0.00 0.21 0.17 0.12 -0.00 7 1 -0.23 -0.48 0.06 0.32 0.16 0.08 0.02 -0.13 0.07 8 1 -0.23 -0.48 -0.06 -0.32 -0.16 0.08 0.02 -0.13 -0.07 10 11 12 A' A" A' Frequencies -- 1416.5735 1484.3635 1488.5775 Red. masses -- 1.2240 1.0367 1.1033 Frc consts -- 1.4471 1.3457 1.4404 IR Inten -- 5.2121 10.6779 1.4241 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.10 -0.00 0.00 -0.00 -0.05 0.01 0.02 0.00 2 6 0.00 0.01 0.00 -0.00 -0.00 -0.02 -0.09 -0.02 0.00 3 35 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 4 1 0.05 -0.02 -0.03 -0.04 -0.02 0.00 0.56 0.00 -0.42 5 1 0.05 -0.02 0.03 0.04 0.02 0.00 0.56 0.00 0.42 6 1 0.59 0.17 -0.00 0.00 0.00 0.70 0.01 0.02 -0.00 7 1 0.25 0.46 0.15 -0.00 -0.50 0.05 -0.05 -0.02 -0.04 8 1 0.25 0.46 -0.15 0.00 0.50 0.05 -0.05 -0.02 0.04 13 14 15 A' A' A' Frequencies -- 1499.9960 3022.2891 3083.8613 Red. masses -- 1.0467 1.0422 1.0847 Frc consts -- 1.3876 5.6089 6.0777 IR Inten -- 2.8705 19.4286 2.1362 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 -0.00 -0.01 -0.05 -0.00 0.06 -0.05 -0.00 2 6 -0.01 0.02 -0.00 -0.00 -0.00 -0.00 -0.03 0.00 -0.00 3 35 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 1 0.03 -0.05 -0.04 0.01 -0.00 0.01 0.17 -0.02 0.26 5 1 0.03 -0.05 0.04 0.01 -0.00 -0.01 0.17 -0.02 -0.26 6 1 -0.32 -0.09 0.00 -0.29 0.77 -0.00 -0.16 0.45 -0.00 7 1 0.49 -0.20 0.40 0.22 -0.06 -0.32 -0.29 0.06 0.44 8 1 0.49 -0.20 -0.40 0.22 -0.06 0.32 -0.29 0.06 -0.44 16 17 18 A' A" A" Frequencies -- 3100.9181 3110.2252 3158.8244 Red. masses -- 1.0637 1.1039 1.1116 Frc consts -- 6.0265 6.2916 6.5349 IR Inten -- 21.3606 8.6434 5.8522 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.00 -0.00 0.00 -0.09 -0.00 0.00 -0.02 2 6 -0.06 0.01 0.00 -0.00 0.00 0.02 -0.00 0.00 -0.09 3 35 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.35 -0.04 0.53 -0.10 0.02 -0.15 0.39 -0.05 0.56 5 1 0.35 -0.04 -0.53 0.10 -0.02 -0.15 -0.39 0.05 0.56 6 1 0.08 -0.24 0.00 0.00 -0.00 -0.02 0.00 -0.00 -0.00 7 1 0.14 -0.03 -0.21 -0.39 0.09 0.55 -0.11 0.02 0.15 8 1 0.14 -0.03 0.21 0.39 -0.09 0.55 0.11 -0.02 0.15 ------------------- - 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 35 and mass 78.91834 Atom 4 has atomic number 1 and mass 1.00783 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 Molecular mass: 107.95746 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 59.645236 488.688425 525.715163 X 0.071179 0.997464 0.000000 Y 0.997464 -0.071179 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.45215 0.17724 0.16475 Rotational constants (GHZ): 30.25793 3.69303 3.43293 Zero-point vibrational energy 172535.7 (Joules/Mol) 41.23702 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 369.59 407.25 783.31 1117.52 1397.83 (Kelvin) 1484.05 1548.76 1821.53 1832.33 2038.13 2135.67 2141.73 2158.16 4348.40 4436.99 4461.53 4474.92 4544.84 Zero-point correction= 0.065715 (Hartree/Particle) Thermal correction to Energy= 0.069894 Thermal correction to Enthalpy= 0.070838 Thermal correction to Gibbs Free Energy= 0.038272 Sum of electronic and zero-point Energies= -2653.333617 Sum of electronic and thermal Energies= -2653.329439 Sum of electronic and thermal Enthalpies= -2653.328495 Sum of electronic and thermal Free Energies= -2653.361060 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 43.859 12.974 68.540 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.946 Rotational 0.889 2.981 24.242 Vibrational 42.082 7.012 4.352 Vibration 1 0.666 1.751 1.683 Vibration 2 0.682 1.705 1.515 Vibration 3 0.900 1.152 0.556 Q Log10(Q) Ln(Q) Total Bot 0.248875D-17 -17.604018 -40.534750 Total V=0 0.419692D+13 12.622930 29.065371 Vib (Bot) 0.127387D-29 -29.894876 -68.835495 Vib (Bot) 1 0.757269D+00 -0.120750 -0.278037 Vib (Bot) 2 0.678139D+00 -0.168681 -0.388403 Vib (Bot) 3 0.289794D+00 -0.537911 -1.238586 Vib (V=0) 0.214819D+01 0.332073 0.764626 Vib (V=0) 1 0.140745D+01 0.148431 0.341776 Vib (V=0) 2 0.134254D+01 0.127927 0.294563 Vib (V=0) 3 0.107791D+01 0.032583 0.075024 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.440893D+08 7.644333 17.601727 Rotational 0.443123D+05 4.646525 10.699019 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008483 -0.000000000 -0.000042413 2 6 -0.000038690 0.000000000 0.000008015 3 35 -0.000013476 -0.000000000 -0.000012011 4 1 0.000017575 -0.000009083 -0.000000546 5 1 0.000017575 0.000009083 -0.000000546 6 1 0.000007733 0.000000000 0.000015960 7 1 0.000000400 -0.000000213 0.000015770 8 1 0.000000400 0.000000213 0.000015770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042413 RMS 0.000014935 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023183 RMS 0.000010934 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 --- 0.00286 0.03942 0.04393 0.04539 0.05470 Eigenvalues --- 0.11356 0.12043 0.12427 0.13373 0.17148 Eigenvalues --- 0.17201 0.20253 0.30449 0.32917 0.33642 Eigenvalues --- 0.34335 0.34486 0.35013 Angle between quadratic step and forces= 38.11 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012127 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.40D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85711 -0.00000 0.00000 0.00002 0.00002 2.85713 R2 2.06972 -0.00001 0.00000 -0.00004 -0.00004 2.06967 R3 2.06079 -0.00001 0.00000 -0.00002 -0.00002 2.06077 R4 2.06079 -0.00001 0.00000 -0.00002 -0.00002 2.06077 R5 3.75978 -0.00002 0.00000 -0.00001 -0.00001 3.75976 R6 2.05287 -0.00002 0.00000 -0.00005 -0.00005 2.05282 R7 2.05287 -0.00002 0.00000 -0.00005 -0.00005 2.05282 A1 1.90367 -0.00001 0.00000 -0.00005 -0.00005 1.90362 A2 1.94507 -0.00001 0.00000 -0.00013 -0.00013 1.94494 A3 1.94507 -0.00001 0.00000 -0.00013 -0.00013 1.94494 A4 1.88789 0.00001 0.00000 0.00011 0.00011 1.88800 A5 1.88789 0.00001 0.00000 0.00011 0.00011 1.88800 A6 1.89254 0.00002 0.00000 0.00011 0.00011 1.89265 A7 1.94994 -0.00002 0.00000 -0.00017 -0.00017 1.94977 A8 1.96863 0.00001 0.00000 0.00010 0.00010 1.96873 A9 1.96863 0.00001 0.00000 0.00010 0.00010 1.96873 A10 1.82620 0.00000 0.00000 -0.00008 -0.00008 1.82612 A11 1.82620 0.00000 0.00000 -0.00008 -0.00008 1.82612 A12 1.91380 -0.00000 0.00000 0.00011 0.00011 1.91391 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.09006 -0.00001 0.00000 -0.00015 -0.00015 -1.09022 D3 1.09006 0.00001 0.00000 0.00015 0.00015 1.09022 D4 -1.05841 0.00000 0.00000 0.00002 0.00002 -1.05839 D5 0.99312 -0.00001 0.00000 -0.00013 -0.00013 0.99299 D6 -3.10994 0.00001 0.00000 0.00017 0.00017 -3.10977 D7 1.05841 -0.00000 0.00000 -0.00002 -0.00002 1.05839 D8 3.10994 -0.00001 0.00000 -0.00017 -0.00017 3.10977 D9 -0.99312 0.00001 0.00000 0.00013 0.00013 -0.99299 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000412 0.001800 YES RMS Displacement 0.000121 0.001200 YES Predicted change in Energy=-1.246681D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5119 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0952 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0905 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0905 -DE/DX = 0.0 ! ! R5 R(2,3) 1.9896 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0863 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0863 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.0723 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.4445 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.4445 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.168 -DE/DX = 0.0 ! ! A5 A(6,1,8) 108.168 -DE/DX = 0.0 ! ! A6 A(7,1,8) 108.4347 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.7236 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.7944 -DE/DX = 0.0 ! ! A9 A(1,2,5) 112.7944 -DE/DX = 0.0 ! ! A10 A(3,2,4) 104.6337 -DE/DX = 0.0 ! ! A11 A(3,2,5) 104.6337 -DE/DX = 0.0 ! ! A12 A(4,2,5) 109.6526 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -62.4561 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 62.4561 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -60.6426 -DE/DX = 0.0 ! ! D5 D(7,1,2,4) 56.9013 -DE/DX = 0.0 ! ! D6 D(7,1,2,5) -178.1865 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) 60.6426 -DE/DX = 0.0 ! ! D8 D(8,1,2,4) 178.1865 -DE/DX = 0.0 ! ! D9 D(8,1,2,5) -56.9013 -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 0.903569D+00 0.229664D+01 0.766078D+01 x -0.797502D+00 -0.202705D+01 -0.676150D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.424768D+00 -0.107965D+01 -0.360134D+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 0.471980D+02 0.699403D+01 0.778190D+01 aniso 0.192033D+02 0.284564D+01 0.316620D+01 xx 0.533364D+02 0.790364D+01 0.879399D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.398206D+02 0.590080D+01 0.656553D+01 zx 0.872363D+01 0.129271D+01 0.143833D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.484371D+02 0.717764D+01 0.798620D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.00573486 -0.00000000 0.01271648 6 -2.53095825 -0.00000000 -1.30190923 35 -2.15939189 -0.00000000 -5.04327926 1 -3.63978650 -1.67803785 -0.89084291 1 -3.63978650 1.67803785 -0.89084291 1 -0.29386058 0.00000000 2.06063462 1 1.10735482 -1.67179825 -0.47552909 1 1.10735482 1.67179825 -0.47552909 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.903569D+00 0.229664D+01 0.766078D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.903569D+00 0.229664D+01 0.766078D+01 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 0.471980D+02 0.699403D+01 0.778190D+01 aniso 0.192033D+02 0.284564D+01 0.316620D+01 xx 0.422807D+02 0.626535D+01 0.697114D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.398206D+02 0.590080D+01 0.656553D+01 zx 0.283509D+01 0.420116D+00 0.467442D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.594929D+02 0.881593D+01 0.980905D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C2H5Br1\ESSELMAN\07-Jul -2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C2H5Br\\0,1\C,-0.0045126993,0.,-0.0058419511\C,-0.021549 7793,0.,1.5059772528\Br,1.8183225462,0.,2.2631616005\H,-0.4893811872,0 .8879793888,1.9216054902\H,-0.4893811872,-0.8879793888,1.9216054902\H, -1.0355397978,0.,-0.3753667992\H,0.4975727604,0.8846775335,-0.39890387 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SATCHEL PAIGE'S GUIDE TO LONGEVITY 1. AVOID FRIED MEATS, WHICH ANGRY UP THE BLOOD. 2. IF YOUR STOMACH DISPUTES YOU, LIE DOWN AND PACIFY IT WITH COOL THOUGHTS. 3. KEEP THE JUICES FLOWING BY JANGLING AROUND GENTLY AS YOU MOVE. 4. GO VERY LIGHT ON THE VICES, SUCH AS CARRYING ON IN SOCIETY. THE SOCIAL RUMBLE AIN'T RESTFUL. 5. AVOID RUNNING AT ALL TIMES. 6. DON'T LOOK BACK. SOMETHING MAY BE GAINING ON YOU. Job cpu time: 0 days 0 hours 3 minutes 11.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 12.6 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue Jul 7 09:04:27 2026.