Entering Link 1 = C:\G03W\l1.exe PID= 4552. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. 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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 03, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevC.01 3-Apr-2004 24-Oct-2012 ****************************************** %chk=C:\Users\user\Desktop\allyl hf.chk Default route: MaxDisk=2000MB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 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=20/3(1); 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C -1.55565 -0.1048 0.12186 H -2.13745 0.75681 0.37492 H -2.04237 -1.01529 -0.15925 C -0.1562 -0.04079 0.1586 C 0.60579 -1.16926 -0.17285 H 0.33052 0.86969 0.43971 H 1.67431 -1.12038 -0.1448 H 0.11908 -2.07974 -0.45396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.4014 estimate D2E/DX2 ! ! R4 R(4,5) 1.4014 estimate D2E/DX2 ! ! R5 R(4,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,5,7) 120.0 estimate D2E/DX2 ! ! A8 A(4,5,8) 120.0 estimate D2E/DX2 ! ! A9 A(7,5,8) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9999 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0001 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0001 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.9999 estimate D2E/DX2 ! ! D5 D(1,4,5,7) -180.0 estimate D2E/DX2 ! ! D6 D(1,4,5,8) 0.0 estimate D2E/DX2 ! ! D7 D(6,4,5,7) 0.0 estimate D2E/DX2 ! ! D8 D(6,4,5,8) -180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 34 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.555655 -0.104804 0.121861 2 1 0 -2.137453 0.756806 0.374924 3 1 0 -2.042372 -1.015289 -0.159249 4 6 0 -0.156200 -0.040790 0.158596 5 6 0 0.605792 -1.169256 -0.172846 6 1 0 0.330518 0.869695 0.439708 7 1 0 1.674307 -1.120381 -0.144797 8 1 0 0.119075 -2.079741 -0.453957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.401400 2.146700 2.146700 0.000000 5 C 2.427296 3.396345 2.652671 1.401400 0.000000 6 H 2.146700 2.471400 3.089097 1.070000 2.146700 7 H 3.396345 4.280590 3.718193 2.146700 1.070000 8 H 2.652671 3.718193 2.427296 2.146700 1.070000 6 7 8 6 H 0.000000 7 H 2.471400 0.000000 8 H 3.089097 1.853294 0.000000 Stoichiometry C3H5(2) Framework group C2[C2(CH),X(C2H4)] Deg. of freedom 9 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.213648 -0.213257 2 1 0 0.000000 -2.140295 0.321743 3 1 0 0.000000 -1.213648 -1.283257 4 6 0 0.000000 0.000000 0.487443 5 6 0 0.000000 1.213648 -0.213257 6 1 0 0.000000 0.000000 1.557443 7 1 0 0.000000 2.140295 0.321743 8 1 0 0.000000 1.213648 -1.283257 --------------------------------------------------------------------- Rotational constants (GHZ): 50.9864640 10.6277115 8.7945578 Standard basis: 3-21G (6D, 7F) There are 20 symmetry adapted basis functions of A symmetry. There are 17 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.9787913886 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 3.24D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 20 17 NBsUse= 37 1.00D-06 NBFU= 20 17 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) Beta Orbitals: Occupied (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) Virtual (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) The electronic state of the initial guess is 2-A. of initial guess= 0.7500 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. Keep R1 and R2 integrals in memory in canonical form, NReq= 943631. SCF Done: E(UHF) = -115.821615022 A.U. after 14 cycles Convg = 0.6891D-08 -V/T = 2.0022 S**2 = 0.9878 Annihilation of the first spin contaminant: S**2 before annihilation 0.9878, after 0.7599 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (B) (A) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) Beta Orbitals: Occupied (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) Virtual (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -11.17228 -11.17201 -11.16607 -1.07028 -0.94005 Alpha occ. eigenvalues -- -0.75926 -0.65758 -0.59960 -0.53223 -0.51860 Alpha occ. eigenvalues -- -0.45794 -0.33557 Alpha virt. eigenvalues -- 0.22766 0.28371 0.30494 0.33245 0.38253 Alpha virt. eigenvalues -- 0.38902 0.52227 0.57158 0.89341 0.90415 Alpha virt. eigenvalues -- 0.94398 1.00562 1.01803 1.07554 1.12034 Alpha virt. eigenvalues -- 1.12651 1.31294 1.34866 1.38615 1.40661 Alpha virt. eigenvalues -- 1.58549 1.60203 1.74057 1.83463 2.06279 Beta occ. eigenvalues -- -11.18152 -11.15247 -11.15219 -1.05535 -0.86344 Beta occ. eigenvalues -- -0.75169 -0.64701 -0.58856 -0.52156 -0.51518 Beta occ. eigenvalues -- -0.40511 Beta virt. eigenvalues -- 0.13415 0.26415 0.29181 0.31263 0.35231 Beta virt. eigenvalues -- 0.39048 0.39298 0.52346 0.57738 0.89914 Beta virt. eigenvalues -- 0.90909 1.00678 1.02796 1.08306 1.10342 Beta virt. eigenvalues -- 1.11436 1.13168 1.31755 1.35933 1.38788 Beta virt. eigenvalues -- 1.41334 1.59177 1.60462 1.75137 1.87385 Beta virt. eigenvalues -- 2.05875 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.356356 0.388540 0.394557 0.382418 -0.101451 -0.032004 2 H 0.388540 0.464379 -0.018117 -0.047433 0.002636 -0.000882 3 H 0.394557 -0.018117 0.460310 -0.051895 0.001257 0.001578 4 C 0.382418 -0.047433 -0.051895 5.324261 0.382418 0.398856 5 C -0.101451 0.002636 0.001257 0.382418 5.356356 -0.032004 6 H -0.032004 -0.000882 0.001578 0.398856 -0.032004 0.432681 7 H 0.002636 -0.000049 0.000037 -0.047433 0.388540 -0.000882 8 H 0.001257 0.000037 0.001748 -0.051895 0.394557 0.001578 7 8 1 C 0.002636 0.001257 2 H -0.000049 0.000037 3 H 0.000037 0.001748 4 C -0.047433 -0.051895 5 C 0.388540 0.394557 6 H -0.000882 0.001578 7 H 0.464379 -0.018117 8 H -0.018117 0.460310 Mulliken atomic charges: 1 1 C -0.392309 2 H 0.210891 3 H 0.210526 4 C -0.289296 5 C -0.392309 6 H 0.231080 7 H 0.210891 8 H 0.210526 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.029108 2 H 0.000000 3 H 0.000000 4 C -0.058216 5 C 0.029108 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 1.170164 -0.018328 -0.018984 -0.007121 -0.033356 -0.003532 2 H -0.018328 -0.075297 0.002239 0.003066 -0.000011 0.000189 3 H -0.018984 0.002239 -0.072776 0.002800 0.000129 -0.000011 4 C -0.007121 0.003066 0.002800 -0.899454 -0.007121 0.015215 5 C -0.033356 -0.000011 0.000129 -0.007121 1.170164 -0.003532 6 H -0.003532 0.000189 -0.000011 0.015215 -0.003532 0.049863 7 H -0.000011 0.000005 -0.000017 0.003066 -0.018328 0.000189 8 H 0.000129 -0.000017 0.000003 0.002800 -0.018984 -0.000011 7 8 1 C -0.000011 0.000129 2 H 0.000005 -0.000017 3 H -0.000017 0.000003 4 C 0.003066 0.002800 5 C -0.018328 -0.018984 6 H 0.000189 -0.000011 7 H -0.075297 0.002239 8 H 0.002239 -0.072776 Mulliken atomic spin densities: 1 1 C 1.088961 2 H -0.088154 3 H -0.086617 4 C -0.886750 5 C 1.088961 6 H 0.058368 7 H -0.088154 8 H -0.086617 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 177.6247 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0435 Tot= 0.0435 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.4025 YY= -18.0592 ZZ= -17.4629 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0943 YY= 1.2490 ZZ= 1.8453 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.3372 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0226 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.1684 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.3770 YYYY= -153.3451 ZZZZ= -46.3977 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -34.9089 XXZZ= -13.5450 YYZZ= -34.7143 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.497879138860D+01 E-N=-3.989533352264D+02 KE= 1.155680948615D+02 Symmetry A KE= 7.426892169894D+01 Symmetry B KE= 4.129917316258D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.18721 210.46153 75.09790 70.20241 2 H(1) -0.02204 -98.53469 -35.15962 -32.86763 3 H(1) -0.02180 -97.42611 -34.76406 -32.49785 4 C(13) -0.16671 -187.41370 -66.87387 -62.51448 5 C(13) 0.18721 210.46153 75.09790 70.20241 6 H(1) 0.01502 67.15858 23.96385 22.40169 7 H(1) -0.02204 -98.53469 -35.15962 -32.86763 8 H(1) -0.02180 -97.42611 -34.76406 -32.49785 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.738699 -0.366508 -0.372191 2 Atom -0.009476 0.033659 -0.024183 3 Atom -0.011845 -0.055425 0.067271 4 Atom -0.488204 0.256226 0.231979 5 Atom 0.738699 -0.366508 -0.372191 6 Atom -0.003612 0.042377 -0.038764 7 Atom -0.009476 0.033659 -0.024183 8 Atom -0.011845 -0.055425 0.067271 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 -0.013490 2 Atom 0.000000 0.000000 -0.063748 3 Atom 0.000000 0.000000 -0.003749 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.013490 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.063748 8 Atom 0.000000 0.000000 0.003749 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3831 -51.413 -18.345 -17.150 0.0000 0.6300 0.7766 1 C(13) Bbb -0.3556 -47.713 -17.025 -15.915 0.0000 0.7766 -0.6300 Bcc 0.7387 99.126 35.371 33.065 1.0000 0.0000 0.0000 Baa -0.0653 -34.821 -12.425 -11.615 0.0000 0.5417 0.8406 2 H(1) Bbb -0.0095 -5.056 -1.804 -1.687 1.0000 0.0000 0.0000 Bcc 0.0747 39.878 14.229 13.302 0.0000 0.8406 -0.5417 Baa -0.0555 -29.633 -10.574 -9.885 0.0000 0.9995 0.0305 3 H(1) Bbb -0.0118 -6.320 -2.255 -2.108 1.0000 0.0000 0.0000 Bcc 0.0674 35.953 12.829 11.993 0.0000 -0.0305 0.9995 Baa -0.4882 -65.512 -23.376 -21.853 1.0000 0.0000 0.0000 4 C(13) Bbb 0.2320 31.129 11.108 10.384 0.0000 0.0000 1.0000 Bcc 0.2562 34.383 12.269 11.469 0.0000 1.0000 0.0000 Baa -0.3831 -51.413 -18.345 -17.150 0.0000 -0.6300 0.7766 5 C(13) Bbb -0.3556 -47.713 -17.025 -15.915 0.0000 0.7766 0.6300 Bcc 0.7387 99.126 35.371 33.065 1.0000 0.0000 0.0000 Baa -0.0388 -20.683 -7.380 -6.899 0.0000 0.0000 1.0000 6 H(1) Bbb -0.0036 -1.927 -0.688 -0.643 1.0000 0.0000 0.0000 Bcc 0.0424 22.610 8.068 7.542 0.0000 1.0000 0.0000 Baa -0.0653 -34.821 -12.425 -11.615 0.0000 -0.5417 0.8406 7 H(1) Bbb -0.0095 -5.056 -1.804 -1.687 1.0000 0.0000 0.0000 Bcc 0.0747 39.878 14.229 13.302 0.0000 0.8406 0.5417 Baa -0.0555 -29.633 -10.574 -9.885 0.0000 0.9995 -0.0305 8 H(1) Bbb -0.0118 -6.320 -2.255 -2.108 1.0000 0.0000 0.0000 Bcc 0.0674 35.953 12.829 11.993 0.0000 0.0305 0.9995 --------------------------------------------------------------------------------- ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015029318 0.011146802 0.003554316 2 1 -0.004969070 -0.000980375 -0.000357944 3 1 -0.003601990 -0.000248705 -0.000119910 4 6 -0.012136038 -0.022702461 -0.007009359 5 6 0.000668733 0.018218992 0.005512339 6 1 0.001050576 0.001965276 0.000606777 7 1 0.002068261 -0.004446066 -0.001317463 8 1 0.001890211 -0.002953462 -0.000868755 ------------------------------------------------------------------- Cartesian Forces: Max 0.022702461 RMS 0.007959122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015494613 RMS 0.004878869 Search for a local minimum. Step number 1 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.45389 0.453891000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.46533379D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04209137 RMS(Int)= 0.00068549 Iteration 2 RMS(Cart)= 0.00089940 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00183 0.00000 0.00488 0.00488 2.02688 R2 2.02201 0.00188 0.00000 0.00502 0.00502 2.02703 R3 2.64826 -0.00698 0.00000 -0.01530 -0.01530 2.63296 R4 2.64826 -0.00698 0.00000 -0.01530 -0.01530 2.63296 R5 2.02201 0.00231 0.00000 0.00616 0.00616 2.02817 R6 2.02201 0.00183 0.00000 0.00488 0.00488 2.02688 R7 2.02201 0.00188 0.00000 0.00502 0.00502 2.02703 A1 2.09440 -0.00527 0.00000 -0.03245 -0.03245 2.06195 A2 2.09440 0.00431 0.00000 0.02651 0.02651 2.12091 A3 2.09440 0.00096 0.00000 0.00594 0.00594 2.10033 A4 2.09440 0.01549 0.00000 0.06965 0.06965 2.16404 A5 2.09440 -0.00775 0.00000 -0.03482 -0.03482 2.05957 A6 2.09440 -0.00775 0.00000 -0.03482 -0.03482 2.05957 A7 2.09440 0.00431 0.00000 0.02651 0.02651 2.12091 A8 2.09440 0.00096 0.00000 0.00594 0.00594 2.10033 A9 2.09440 -0.00527 0.00000 -0.03245 -0.03245 2.06195 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.015495 0.000450 NO RMS Force 0.004879 0.000300 NO Maximum Displacement 0.107905 0.001800 NO RMS Displacement 0.041713 0.001200 NO Predicted change in Energy=-1.246794D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.566080 -0.089559 0.126337 2 1 0 -2.141778 0.778715 0.381490 3 1 0 -2.092522 -0.982378 -0.149931 4 6 0 -0.173065 -0.072340 0.148855 5 6 0 0.624774 -1.168494 -0.172379 6 1 0 0.315135 0.840920 0.430823 7 1 0 1.695372 -1.110975 -0.141694 8 1 0 0.176176 -2.099649 -0.459261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072581 0.000000 3 H 1.072657 1.840186 0.000000 4 C 1.393303 2.157369 2.145171 0.000000 5 C 2.460320 3.428148 2.723755 1.393303 0.000000 6 H 2.120725 2.458196 3.075469 1.073261 2.120725 7 H 3.428148 4.309103 3.790085 2.157369 1.072581 8 H 2.723755 3.790085 2.547738 2.145171 1.072657 6 7 8 6 H 0.000000 7 H 2.458196 0.000000 8 H 3.075469 1.840186 0.000000 Stoichiometry C3H5(2) Framework group C2[C2(CH),X(C2H4)] Deg. of freedom 9 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.230160 -0.199880 2 1 0 0.000000 2.154551 0.344115 3 1 0 0.000000 1.273869 -1.271646 4 6 0 0.000000 0.000000 0.454337 5 6 0 0.000000 -1.230160 -0.199880 6 1 0 0.000000 0.000000 1.527598 7 1 0 0.000000 -2.154551 0.344115 8 1 0 0.000000 -1.273869 -1.271646 --------------------------------------------------------------------- Rotational constants (GHZ): 54.4395256 10.3250777 8.6790052 Standard basis: 3-21G (6D, 7F) There are 20 symmetry adapted basis functions of A symmetry. There are 17 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.9287053912 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 3.24D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 20 17 NBsUse= 37 1.00D-06 NBFU= 20 17 Initial guess read from the read-write file: Initial guess orbital symmetries: Alpha Orbitals: Occupied (B) (A) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) Beta Orbitals: Occupied (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) Virtual (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) of initial guess= 1.1252 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 and R2 integrals in memory in canonical form, NReq= 943631. SCF Done: E(UHF) = -115.822956389 A.U. after 15 cycles Convg = 0.5508D-08 -V/T = 2.0022 S**2 = 0.9794 Annihilation of the first spin contaminant: S**2 before annihilation 0.9794, after 0.7593 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005756182 0.000052089 0.000087289 2 1 -0.000052633 -0.000620302 -0.000188050 3 1 -0.001814728 -0.000080149 -0.000046771 4 6 -0.001802881 -0.003372587 -0.001041282 5 6 -0.003312948 0.004518384 0.001323839 6 1 0.000730769 0.001367025 0.000422067 7 1 -0.000494286 -0.000402800 -0.000127832 8 1 0.000990525 -0.001461659 -0.000429260 ------------------------------------------------------------------- Cartesian Forces: Max 0.005756182 RMS 0.001958181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003877619 RMS 0.001379314 Search for a local minimum. Step number 2 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.08D+00 RLast= 1.07D-01 DXMaxT set to 3.21D-01 Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.13974 0.16000 0.16000 0.16000 0.16658 Eigenvalues --- 0.23153 0.36807 0.37230 0.37230 0.37230 Eigenvalues --- 0.37614 0.43350 0.453891000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.50454982D-04. Quartic linear search produced a step of 0.11201. Iteration 1 RMS(Cart)= 0.00921419 RMS(Int)= 0.00007525 Iteration 2 RMS(Cart)= 0.00006580 RMS(Int)= 0.00000000 Iteration 3 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 2.02688 -0.00052 0.00055 -0.00179 -0.00124 2.02564 R2 2.02703 0.00097 0.00056 0.00265 0.00321 2.03024 R3 2.63296 -0.00388 -0.00171 -0.00873 -0.01045 2.62251 R4 2.63296 -0.00388 -0.00171 -0.00873 -0.01045 2.62251 R5 2.02817 0.00161 0.00069 0.00449 0.00518 2.03335 R6 2.02688 -0.00052 0.00055 -0.00179 -0.00124 2.02564 R7 2.02703 0.00097 0.00056 0.00265 0.00321 2.03024 A1 2.06195 -0.00130 -0.00363 -0.00750 -0.01113 2.05082 A2 2.12091 -0.00051 0.00297 -0.00480 -0.00183 2.11908 A3 2.10033 0.00181 0.00066 0.01230 0.01296 2.11329 A4 2.16404 0.00027 0.00780 -0.00203 0.00577 2.16982 A5 2.05957 -0.00013 -0.00390 0.00101 -0.00289 2.05668 A6 2.05957 -0.00013 -0.00390 0.00101 -0.00289 2.05668 A7 2.12091 -0.00051 0.00297 -0.00480 -0.00183 2.11908 A8 2.10033 0.00181 0.00066 0.01230 0.01296 2.11329 A9 2.06195 -0.00130 -0.00363 -0.00750 -0.01113 2.05082 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.003878 0.000450 NO RMS Force 0.001379 0.000300 NO Maximum Displacement 0.024072 0.001800 NO RMS Displacement 0.009218 0.001200 NO Predicted change in Energy=-8.791620D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.563219 -0.090533 0.126078 2 1 0 -2.134293 0.779780 0.381905 3 1 0 -2.105261 -0.976603 -0.148345 4 6 0 -0.175672 -0.077217 0.147350 5 6 0 0.622281 -1.166832 -0.171908 6 1 0 0.313775 0.838376 0.430038 7 1 0 1.691909 -1.104518 -0.139787 8 1 0 0.188492 -2.106213 -0.461091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071923 0.000000 3 H 1.074354 1.834909 0.000000 4 C 1.387774 2.150734 2.149335 0.000000 5 C 2.454308 3.419753 2.734269 1.387774 0.000000 6 H 2.116217 2.449243 3.079028 1.076003 2.116217 7 H 3.419753 4.296809 3.799333 2.150734 1.071923 8 H 2.734269 3.799333 2.575875 2.149335 1.074354 6 7 8 6 H 0.000000 7 H 2.449243 0.000000 8 H 3.079028 1.834909 0.000000 Stoichiometry C3H5(2) Framework group C2[C2(CH),X(C2H4)] Deg. of freedom 9 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.227154 -0.198406 2 1 0 0.000000 2.148404 0.349605 3 1 0 0.000000 1.287938 -1.271039 4 6 0 0.000000 0.000000 0.449676 5 6 0 0.000000 -1.227154 -0.198406 6 1 0 0.000000 0.000000 1.525679 7 1 0 0.000000 -2.148404 0.349605 8 1 0 0.000000 -1.287938 -1.271039 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8283576 10.3585010 8.7124861 Standard basis: 3-21G (6D, 7F) There are 20 symmetry adapted basis functions of A symmetry. There are 17 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.0488982240 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 3.24D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 20 17 NBsUse= 37 1.00D-06 NBFU= 20 17 Initial guess read from the read-write file: Initial guess orbital symmetries: Alpha Orbitals: Occupied (B) (A) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) Beta Orbitals: Occupied (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) Virtual (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) of initial guess= 0.9778 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 and R2 integrals in memory in canonical form, NReq= 943631. SCF Done: E(UHF) = -115.823038394 A.U. after 11 cycles Convg = 0.4642D-08 -V/T = 2.0020 S**2 = 0.9739 Annihilation of the first spin contaminant: S**2 before annihilation 0.9739, after 0.7589 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000567010 -0.000483389 -0.000153081 2 1 -0.000199586 0.000151279 0.000043221 3 1 0.000041270 0.000290624 0.000088311 4 6 0.000464019 0.000868024 0.000268001 5 6 -0.000078425 -0.000724004 -0.000219700 6 1 -0.000126595 -0.000236816 -0.000073117 7 1 0.000244432 -0.000067387 -0.000017319 8 1 0.000221895 0.000201670 0.000063684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000868024 RMS 0.000328656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000725936 RMS 0.000247291 Search for a local minimum. Step number 3 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 9.33D-01 RLast= 3.02D-02 DXMaxT set to 3.21D-01 Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.12781 0.16000 0.16000 0.16000 0.16662 Eigenvalues --- 0.23430 0.37037 0.37230 0.37230 0.37251 Eigenvalues --- 0.38071 0.45389 0.485611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.38946407D-06. Quartic linear search produced a step of -0.07085. Iteration 1 RMS(Cart)= 0.00091901 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02564 0.00024 0.00009 0.00048 0.00057 2.02621 R2 2.03024 -0.00028 -0.00023 -0.00047 -0.00070 2.02953 R3 2.62251 0.00073 0.00074 0.00072 0.00146 2.62398 R4 2.62251 0.00073 0.00074 0.00072 0.00146 2.62398 R5 2.03335 -0.00028 -0.00037 -0.00031 -0.00068 2.03267 R6 2.02564 0.00024 0.00009 0.00048 0.00057 2.02621 R7 2.03024 -0.00028 -0.00023 -0.00047 -0.00070 2.02953 A1 2.05082 -0.00014 0.00079 -0.00156 -0.00077 2.05005 A2 2.11908 0.00004 0.00013 -0.00003 0.00010 2.11917 A3 2.11329 0.00010 -0.00092 0.00159 0.00067 2.11396 A4 2.16982 -0.00002 -0.00041 0.00013 -0.00028 2.16954 A5 2.05668 0.00001 0.00020 -0.00007 0.00014 2.05682 A6 2.05668 0.00001 0.00020 -0.00007 0.00014 2.05682 A7 2.11908 0.00004 0.00013 -0.00003 0.00010 2.11917 A8 2.11329 0.00010 -0.00092 0.00159 0.00067 2.11396 A9 2.05082 -0.00014 0.00079 -0.00156 -0.00077 2.05005 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000726 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.002125 0.001800 NO RMS Displacement 0.000919 0.001200 YES Predicted change in Energy=-1.674318D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.563828 -0.090420 0.126105 2 1 0 -2.135277 0.780011 0.381962 3 1 0 -2.106176 -0.975906 -0.148145 4 6 0 -0.175509 -0.076911 0.147444 5 6 0 0.622732 -1.167240 -0.172026 6 1 0 0.313776 0.838377 0.430038 7 1 0 1.692678 -1.105151 -0.139968 8 1 0 0.189617 -2.106520 -0.461170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072226 0.000000 3 H 1.073983 1.834422 0.000000 4 C 1.388549 2.151745 2.150126 0.000000 5 C 2.455497 3.421301 2.735712 1.388549 0.000000 6 H 2.116703 2.450220 3.079299 1.075644 2.116703 7 H 3.421301 4.298777 3.801061 2.151745 1.072226 8 H 2.735712 3.801061 2.578166 2.150126 1.073983 6 7 8 6 H 0.000000 7 H 2.450220 0.000000 8 H 3.079299 1.834422 0.000000 Stoichiometry C3H5(2) Framework group C2[C2(CH),X(C2H4)] Deg. of freedom 9 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.227749 -0.198582 2 1 0 0.000000 2.149389 0.349366 3 1 0 0.000000 1.289083 -1.270812 4 6 0 0.000000 0.000000 0.450033 5 6 0 0.000000 -1.227749 -0.198582 6 1 0 0.000000 0.000000 1.525676 7 1 0 0.000000 -2.149389 0.349366 8 1 0 0.000000 -1.289083 -1.270812 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8044250 10.3480015 8.7044535 Standard basis: 3-21G (6D, 7F) There are 20 symmetry adapted basis functions of A symmetry. There are 17 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.0255329244 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 3.24D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 20 17 NBsUse= 37 1.00D-06 NBFU= 20 17 Initial guess read from the read-write file: Initial guess orbital symmetries: Alpha Orbitals: Occupied (B) (A) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) Beta Orbitals: Occupied (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) Virtual (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) of initial guess= 0.9741 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. Keep R1 and R2 integrals in memory in canonical form, NReq= 943631. SCF Done: E(UHF) = -115.823040097 A.U. after 10 cycles Convg = 0.1343D-08 -V/T = 2.0020 S**2 = 0.9747 Annihilation of the first spin contaminant: S**2 before annihilation 0.9747, after 0.7590 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030551 -0.000066980 -0.000019856 2 1 -0.000011338 0.000019708 0.000005813 3 1 0.000002305 0.000019093 0.000005797 4 6 0.000036624 0.000068511 0.000021153 5 6 -0.000074505 -0.000015243 -0.000005531 6 1 -0.000021744 -0.000040676 -0.000012559 7 1 0.000023292 0.000002654 0.000001091 8 1 0.000014814 0.000012933 0.000004091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074505 RMS 0.000030485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047802 RMS 0.000017880 Search for a local minimum. Step number 4 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.02D+00 RLast= 2.93D-03 DXMaxT set to 3.21D-01 Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.12808 0.16000 0.16000 0.16000 0.16641 Eigenvalues --- 0.22800 0.36727 0.37095 0.37230 0.37230 Eigenvalues --- 0.37308 0.45389 0.510881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.44131253D-08. Quartic linear search produced a step of 0.01863. Iteration 1 RMS(Cart)= 0.00007006 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02621 0.00002 0.00001 0.00006 0.00007 2.02628 R2 2.02953 -0.00002 -0.00001 -0.00004 -0.00006 2.02948 R3 2.62398 -0.00002 0.00003 -0.00006 -0.00003 2.62395 R4 2.62398 -0.00002 0.00003 -0.00006 -0.00003 2.62395 R5 2.03267 -0.00005 -0.00001 -0.00013 -0.00014 2.03253 R6 2.02621 0.00002 0.00001 0.00006 0.00007 2.02628 R7 2.02953 -0.00002 -0.00001 -0.00004 -0.00006 2.02948 A1 2.05005 0.00000 -0.00001 -0.00002 -0.00004 2.05001 A2 2.11917 -0.00001 0.00000 -0.00004 -0.00003 2.11914 A3 2.11396 0.00001 0.00001 0.00006 0.00007 2.11403 A4 2.16954 -0.00004 -0.00001 -0.00016 -0.00016 2.16937 A5 2.05682 0.00002 0.00000 0.00008 0.00008 2.05691 A6 2.05682 0.00002 0.00000 0.00008 0.00008 2.05691 A7 2.11917 -0.00001 0.00000 -0.00004 -0.00003 2.11914 A8 2.11396 0.00001 0.00001 0.00006 0.00007 2.11403 A9 2.05005 0.00000 -0.00001 -0.00002 -0.00004 2.05001 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000150 0.001800 YES RMS Displacement 0.000070 0.001200 YES Predicted change in Energy=-1.277271D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0722 -DE/DX = 0.0 ! ! R2 R(1,3) 1.074 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3885 -DE/DX = 0.0 ! ! R4 R(4,5) 1.3885 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0756 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0722 -DE/DX = 0.0 ! ! R7 R(5,8) 1.074 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.4591 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.4197 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.1212 -DE/DX = 0.0 ! ! A4 A(1,4,5) 124.3054 -DE/DX = 0.0 ! ! A5 A(1,4,6) 117.8473 -DE/DX = 0.0 ! ! A6 A(5,4,6) 117.8473 -DE/DX = 0.0 ! ! A7 A(4,5,7) 121.4197 -DE/DX = 0.0 ! ! A8 A(4,5,8) 121.1212 -DE/DX = 0.0 ! ! A9 A(7,5,8) 117.4591 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D5 D(1,4,5,7) 180.0 -DE/DX = 0.0 ! ! D6 D(1,4,5,8) 0.0 -DE/DX = 0.0 ! ! D7 D(6,4,5,7) 0.0 -DE/DX = 0.0 ! ! D8 D(6,4,5,8) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.563828 -0.090420 0.126105 2 1 0 -2.135277 0.780011 0.381962 3 1 0 -2.106176 -0.975906 -0.148145 4 6 0 -0.175509 -0.076911 0.147444 5 6 0 0.622732 -1.167240 -0.172026 6 1 0 0.313776 0.838377 0.430038 7 1 0 1.692678 -1.105151 -0.139968 8 1 0 0.189617 -2.106520 -0.461170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072226 0.000000 3 H 1.073983 1.834422 0.000000 4 C 1.388549 2.151745 2.150126 0.000000 5 C 2.455497 3.421301 2.735712 1.388549 0.000000 6 H 2.116703 2.450220 3.079299 1.075644 2.116703 7 H 3.421301 4.298777 3.801061 2.151745 1.072226 8 H 2.735712 3.801061 2.578166 2.150126 1.073983 6 7 8 6 H 0.000000 7 H 2.450220 0.000000 8 H 3.079299 1.834422 0.000000 Stoichiometry C3H5(2) Framework group C2[C2(CH),X(C2H4)] Deg. of freedom 9 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.227749 -0.198582 2 1 0 0.000000 2.149389 0.349366 3 1 0 0.000000 1.289083 -1.270812 4 6 0 0.000000 0.000000 0.450033 5 6 0 0.000000 -1.227749 -0.198582 6 1 0 0.000000 0.000000 1.525676 7 1 0 0.000000 -2.149389 0.349366 8 1 0 0.000000 -1.289083 -1.270812 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8044250 10.3480015 8.7044535 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (B) (A) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) Beta Orbitals: Occupied (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) Virtual (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -11.17296 -11.17270 -11.16515 -1.07193 -0.94489 Alpha occ. eigenvalues -- -0.75872 -0.65683 -0.60320 -0.54003 -0.50758 Alpha occ. eigenvalues -- -0.46075 -0.33666 Alpha virt. eigenvalues -- 0.23153 0.28172 0.30866 0.32955 0.37780 Alpha virt. eigenvalues -- 0.39117 0.53009 0.58432 0.87934 0.90296 Alpha virt. eigenvalues -- 0.94267 1.00441 1.02665 1.08344 1.12330 Alpha virt. eigenvalues -- 1.12845 1.30906 1.34491 1.38279 1.41030 Alpha virt. eigenvalues -- 1.56115 1.60759 1.73850 1.82609 2.07174 Beta occ. eigenvalues -- -11.18026 -11.15336 -11.15310 -1.05743 -0.86918 Beta occ. eigenvalues -- -0.74871 -0.64758 -0.59269 -0.52857 -0.50410 Beta occ. eigenvalues -- -0.40718 Beta virt. eigenvalues -- 0.13005 0.27091 0.28821 0.31853 0.34897 Beta virt. eigenvalues -- 0.38797 0.39227 0.53164 0.59059 0.88560 Beta virt. eigenvalues -- 0.90775 1.00469 1.03560 1.09279 1.10781 Beta virt. eigenvalues -- 1.11226 1.13331 1.31475 1.35480 1.38384 Beta virt. eigenvalues -- 1.41728 1.56673 1.61115 1.74687 1.86432 Beta virt. eigenvalues -- 2.06959 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.343561 0.389382 0.392795 0.386976 -0.089375 -0.036118 2 H 0.389382 0.463655 -0.020250 -0.045913 0.002232 -0.001180 3 H 0.392795 -0.020250 0.465852 -0.051653 0.001490 0.001809 4 C 0.386976 -0.045913 -0.051653 5.309722 0.386976 0.398676 5 C -0.089375 0.002232 0.001490 0.386976 5.343561 -0.036118 6 H -0.036118 -0.001180 0.001809 0.398676 -0.036118 0.444078 7 H 0.002232 -0.000043 0.000019 -0.045913 0.389382 -0.001180 8 H 0.001490 0.000019 0.001594 -0.051653 0.392795 0.001809 7 8 1 C 0.002232 0.001490 2 H -0.000043 0.000019 3 H 0.000019 0.001594 4 C -0.045913 -0.051653 5 C 0.389382 0.392795 6 H -0.001180 0.001809 7 H 0.463655 -0.020250 8 H -0.020250 0.465852 Mulliken atomic charges: 1 1 C -0.390943 2 H 0.212099 3 H 0.208343 4 C -0.287220 5 C -0.390943 6 H 0.228223 7 H 0.212099 8 H 0.208343 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.029498 2 H 0.000000 3 H 0.000000 4 C -0.058997 5 C 0.029498 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 1.159779 -0.018094 -0.018445 -0.008407 -0.030199 -0.004160 2 H -0.018094 -0.074770 0.002513 0.002571 -0.000020 0.000210 3 H -0.018445 0.002513 -0.072383 0.002704 0.000024 -0.000001 4 C -0.008407 0.002571 0.002704 -0.881547 -0.008407 0.015427 5 C -0.030199 -0.000020 0.000024 -0.008407 1.159779 -0.004160 6 H -0.004160 0.000210 -0.000001 0.015427 -0.004160 0.050424 7 H -0.000020 0.000005 -0.000010 0.002571 -0.018094 0.000210 8 H 0.000024 -0.000010 -0.000069 0.002704 -0.018445 -0.000001 7 8 1 C -0.000020 0.000024 2 H 0.000005 -0.000010 3 H -0.000010 -0.000069 4 C 0.002571 0.002704 5 C -0.018094 -0.018445 6 H 0.000210 -0.000001 7 H -0.074770 0.002513 8 H 0.002513 -0.072383 Mulliken atomic spin densities: 1 1 C 1.080479 2 H -0.087595 3 H -0.085667 4 C -0.872384 5 C 1.080479 6 H 0.057950 7 H -0.087595 8 H -0.085667 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 179.1789 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0292 Tot= 0.0292 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.3677 YY= -17.7675 ZZ= -17.6640 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1013 YY= 1.4989 ZZ= 1.6024 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.4371 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0199 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.9632 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.3134 YYYY= -155.9657 ZZZZ= -45.4747 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -35.6078 XXZZ= -13.2323 YYZZ= -34.6782 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.502553292435D+01 E-N=-3.990509378762D+02 KE= 1.155873329320D+02 Symmetry A KE= 7.429064740410D+01 Symmetry B KE= 4.129668552792D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.18468 207.61653 74.08274 69.25342 2 H(1) -0.02193 -98.03788 -34.98235 -32.70192 3 H(1) -0.02146 -95.93989 -34.23374 -32.00210 4 C(13) -0.16278 -182.99896 -65.29858 -61.04188 5 C(13) 0.18468 207.61653 74.08274 69.25342 6 H(1) 0.01482 66.26193 23.64390 22.10260 7 H(1) -0.02193 -98.03788 -34.98235 -32.70192 8 H(1) -0.02146 -95.93989 -34.23374 -32.00210 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.733098 -0.367596 -0.365502 2 Atom -0.009545 0.032166 -0.022620 3 Atom -0.011591 -0.055477 0.067068 4 Atom -0.478639 0.260087 0.218552 5 Atom 0.733098 -0.367596 -0.365502 6 Atom -0.004173 0.042089 -0.037915 7 Atom -0.009545 0.032166 -0.022620 8 Atom -0.011591 -0.055477 0.067068 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.014897 2 Atom 0.000000 0.000000 0.063096 3 Atom 0.000000 0.000000 -0.003675 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 -0.014897 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 -0.063096 8 Atom 0.000000 0.000000 0.003675 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3815 -51.191 -18.266 -17.076 0.0000 0.7315 -0.6819 1 C(13) Bbb -0.3516 -47.183 -16.836 -15.739 0.0000 0.6819 0.7315 Bcc 0.7331 98.375 35.103 32.814 1.0000 0.0000 0.0000 Baa -0.0640 -34.154 -12.187 -11.393 0.0000 -0.5485 0.8361 2 H(1) Bbb -0.0095 -5.093 -1.817 -1.699 1.0000 0.0000 0.0000 Bcc 0.0736 39.247 14.004 13.092 0.0000 0.8361 0.5485 Baa -0.0556 -29.659 -10.583 -9.893 0.0000 0.9996 0.0299 3 H(1) Bbb -0.0116 -6.185 -2.207 -2.063 1.0000 0.0000 0.0000 Bcc 0.0672 35.843 12.790 11.956 0.0000 -0.0299 0.9996 Baa -0.4786 -64.229 -22.918 -21.424 1.0000 0.0000 0.0000 4 C(13) Bbb 0.2186 29.328 10.465 9.783 0.0000 0.0000 1.0000 Bcc 0.2601 34.901 12.454 11.642 0.0000 1.0000 0.0000 Baa -0.3815 -51.191 -18.266 -17.076 0.0000 0.7315 0.6819 5 C(13) Bbb -0.3516 -47.183 -16.836 -15.739 0.0000 -0.6819 0.7315 Bcc 0.7331 98.375 35.103 32.814 1.0000 0.0000 0.0000 Baa -0.0379 -20.230 -7.219 -6.748 0.0000 0.0000 1.0000 6 H(1) Bbb -0.0042 -2.227 -0.795 -0.743 1.0000 0.0000 0.0000 Bcc 0.0421 22.457 8.013 7.491 0.0000 1.0000 0.0000 Baa -0.0640 -34.154 -12.187 -11.393 0.0000 0.5485 0.8361 7 H(1) Bbb -0.0095 -5.093 -1.817 -1.699 1.0000 0.0000 0.0000 Bcc 0.0736 39.247 14.004 13.092 0.0000 0.8361 -0.5485 Baa -0.0556 -29.659 -10.583 -9.893 0.0000 0.9996 -0.0299 8 H(1) Bbb -0.0116 -6.185 -2.207 -2.063 1.0000 0.0000 0.0000 Bcc 0.0672 35.843 12.790 11.956 0.0000 0.0299 0.9996 --------------------------------------------------------------------------------- 1|1|UNPC-UNK|FOpt|UHF|3-21G|C3H5(2)|PCUSER|24-Oct-2012|0||# OPT HF/3-2 1G GEOM=CONNECTIVITY||Title Card Required||0,2|C,-1.1836098811,0.36943 27455,0.0968939001|H,-1.7550591131,1.2398639595,0.3527509321|H,-1.7259 585654,-0.5160528356,-0.1773564392|C,0.2047090106,0.3829419759,0.11823 28999|C,1.002949777,-0.7073872743,-0.2012369769|H,0.6939935371,1.29822 94019,0.4008268526|H,2.0728959179,-0.6452977816,-0.1691793003|H,0.5698 347845,-1.6466674266,-0.4903809841||Version=IA32W-G03RevC.01|State=2-A |HF=-115.8230401|S2=0.97466|S2-1=0.|S2A=0.758974|RMSD=1.343e-009|RMSF= 3.048e-005|Dipole=0.0052194,0.0097638,0.0030146|PG=C02 [C2(C1H1),X(C2H 4)]||@ "ANNA, YOU MUSN'T SPEAK OF OXIDIZED MURIATIC ACID ANYMORE, FROM NOW ON YOU MUST SAY CHLORINE." -- JENS JACOB BERZELIUS, IN 1820, TO HIS COOK, WHO HAD COMPLAINED OF THE SMELL OF THE FLASK SHE WAS CLEANING. Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Wed Oct 24 13:08:21 2012.