Entering Link 1 = L1.EXE PID= 2758. Copyright (c) 1988,1990,1992,1993,1995, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian 94(TM) system of programs. It is based on the 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 is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA Cite this work as: Gaussian 94, Revision B.2, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1995. *********************************************** Gaussian 94: 486-Windows-G94RevB.2 3-May-1995 20-Nov-1995 *********************************************** %chk=631SMU Default route: MaxDisk=209715200 -------------------------- #UHF/6-31G* FOPT=TIGHT MP2 -------------------------- 1/7=10,18=20,38=1/1,3; 2/9=110,12=2,14=103,17=6,18=5/2; 3/5=1,6=6,7=1,11=2,25=1,30=1/1,2,3; 4/7=2/1; 5/5=2,38=4/2; 8/6=4,10=1,23=2,27=209715200/1; 9/15=2,16=-3,27=209715200/6; 10/5=1/2; 7/12=2/1,2,3,16; 6/7=2,8=2,9=2,10=2/1; 1//3(1); 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1/1,2,3; 4/5=5,7=2,16=2/1; 5/5=2,38=4/2; 8/6=4,10=1,23=2,27=209715200/1; 9/15=2,16=-3,27=209715200/6; 10/5=1/2; 7/12=2/1,2,3,16; 1//3(-8); 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,39=1/1,3; 6/7=2,8=2,9=2,10=2/1; 99//99; ------------- Cyclobutenyne ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 3 C C 1 R2 C 1 R3 2 A3 C 2 R3 1 A3 3 0. 0 H 3 R5 1 A5 2 D5 0 H 4 R5 2 A5 1 D5 0 Variables: R2 1.31833 R3 1.51067 R5 1.08362 A3 94.89953 A5 135.74114 D5 180.43487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 1.3183 estimate D2E/DX2 ! ! R2 R(3,1) 1.5107 estimate D2E/DX2 ! ! R3 R(4,2) 1.5107 estimate D2E/DX2 ! ! R4 R(4,3) 1.5764 estimate D2E/DX2 ! ! R5 R(5,3) 1.0836 estimate D2E/DX2 ! ! R6 R(6,4) 1.0836 estimate D2E/DX2 ! ! A1 A(2,1,3) 94.8995 estimate D2E/DX2 ! ! A2 A(1,2,4) 94.8995 estimate D2E/DX2 ! ! A3 A(1,3,4) 85.1005 estimate D2E/DX2 ! ! A4 A(2,4,3) 85.1005 estimate D2E/DX2 ! ! A5 A(1,3,5) 135.7411 estimate D2E/DX2 ! ! A6 A(4,3,5) 139.1566 estimate D2E/DX2 ! ! A7 A(2,4,6) 135.7411 estimate D2E/DX2 ! ! A8 A(3,4,6) 139.1566 estimate D2E/DX2 ! ! D1 D(4,2,1,3) 0. estimate D2E/DX2 ! ! D2 D(4,3,1,2) 0. estimate D2E/DX2 ! ! D3 D(5,3,1,2) -179.5651 estimate D2E/DX2 ! ! D4 D(3,4,2,1) 0. estimate D2E/DX2 ! ! D5 D(6,4,2,1) -179.5651 estimate D2E/DX2 ! ! D6 D(2,4,3,1) 0. estimate D2E/DX2 ! ! D7 D(2,4,3,5) 179.5359 estimate D2E/DX2 ! ! D8 D(6,4,3,1) 179.5359 estimate D2E/DX2 ! ! D9 D(6,4,3,5) -0.9281 estimate D2E/DX2 ! ----------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 33 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 6 0.000000 0.000000 1.318328 3 6 1.505148 0.000000 -0.129024 4 6 1.505148 0.000000 1.447352 5 1 2.213806 0.005740 -0.948784 6 1 2.213806 -0.005740 2.267112 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318328 0.000000 3 C 1.510668 2.088133 0.000000 4 C 2.088133 1.510668 1.576377 0.000000 5 H 2.408560 3.168717 1.083621 2.498740 0.000000 6 H 3.168717 2.408560 2.498740 1.083621 3.215917 6 6 H 0.000000 Stoichiometry C4H2(3) Framework group C2[X(C4H2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.659164 -0.864976 2 6 0.000000 -0.659164 -0.864976 3 6 0.000000 0.788188 0.640171 4 6 0.000000 -0.788188 0.640171 5 1 -0.005740 1.607948 1.348829 6 1 0.005740 -1.607948 1.348829 ---------------------------------------------------------- Rotational constants (GHZ): 16.5430969 16.1380188 8.1690382 Isotopes: C-12,C-12,C-12,C-12,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A symmetry. There are 32 symmetry adapted basis functions of B symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 64 basis functions 120 primitive gaussians 14 alpha electrons 12 beta electrons nuclear repulsion energy 83.2092649302 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.507D-03 Projected INDO Guess. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) Virtual (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) Beta Orbitals: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) of initial guess= 2.0050 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UHF) = -152.281486333 A.U. after 23 cycles Convg = 0.9144D-08 -V/T = 2.0029 S**2 = 2.0208 Annihilation of the first spin contaminant: S**2 before annihilation 2.0208, after 2.0002 Range of M.O.s used for correlation: 5 64 NBasis= 64 NAE= 14 NBE= 12 NFC= 4 NFV= 0 NROrb= 60 NOA= 10 NOB= 8 NVA= 50 NVB= 52 Disk-based method using N**3 memory for 10 occupieds at a time. Estimated scratch disk usage= 5002432 words. Actual scratch disk usage= 3768273 words. JobTyp=2 Pass 1: I= 5 to 14. (rs|ai) integrals will be sorted in core. Actual scratch disk usage= 3768273 words. JobTyp=3 Pass 1: I= 5 to 12. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2787370195D-01 E2= -0.7042437540D-01 alpha-beta T2 = 0.1518355028D+00 E2= -0.3576365028D+00 beta-beta T2 = 0.2622039413D-01 E2= -0.5659934584D-01 (S**2,0)= 0.20208D+01 (S**2,1)= 0.20036D+01 E(PUHF)= -0.15228550229D+03 E(PMP2)= -0.15276851646D+03 ANorm= 0.1098148259D+01 E2 = -0.4846602240D+00 EUMP2 = -0.15276614655701D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 MinRaf= 0 MaxRaf= 2. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.05D-15 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005599662 -0.000116997 -0.056603711 2 6 -0.005599662 0.000116997 0.056603711 3 6 0.001308584 0.000263495 0.119664693 4 6 0.001308584 -0.000263495 -0.119664693 5 1 0.004291078 -0.000075343 -0.001637989 6 1 0.004291078 0.000075343 0.001637989 ------------------------------------------------------------------- Cartesian Forces: Max 0.119664693 RMS 0.044193856 Internal Forces: Max 0.098300527 RMS 0.024633911 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Alpha Orbitals: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) Virtual (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) Beta Orbitals: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) The electronic state is 3-A. Alpha occ. eigenvalues -- -11.34303 -11.34241 -11.25449 -11.25254 -1.19698 Alpha occ. eigenvalues -- -0.91132 -0.88511 -0.67759 -0.66553 -0.55986 Alpha occ. eigenvalues -- -0.51633 -0.42658 -0.37654 -0.29859 Alpha virt. eigenvalues -- 0.01029 0.23388 0.24214 0.25303 0.32760 Alpha virt. eigenvalues -- 0.32920 0.52296 0.56128 0.66197 0.68174 Alpha virt. eigenvalues -- 0.72373 0.73948 0.78930 0.78956 0.80172 Alpha virt. eigenvalues -- 0.81274 0.91092 0.92479 1.00626 1.04061 Alpha virt. eigenvalues -- 1.05234 1.06721 1.14882 1.19366 1.36471 Alpha virt. eigenvalues -- 1.52937 1.58483 1.63283 1.69891 1.78080 Alpha virt. eigenvalues -- 1.78755 1.94835 2.10025 2.20228 2.33686 Alpha virt. eigenvalues -- 2.36021 2.36906 2.50275 2.52772 2.59584 Alpha virt. eigenvalues -- 2.74493 2.79934 2.84824 2.87514 3.13363 Alpha virt. eigenvalues -- 3.27842 4.28670 4.55768 4.58269 4.89925 Beta occ. eigenvalues -- -11.33249 -11.33193 -11.23272 -11.23084 -1.14884 Beta occ. eigenvalues -- -0.85717 -0.84916 -0.62871 -0.61054 -0.53723 Beta occ. eigenvalues -- -0.40974 -0.27811 Beta virt. eigenvalues -- 0.06422 0.06643 0.07632 0.25605 0.26628 Beta virt. eigenvalues -- 0.34059 0.34354 0.34824 0.57170 0.59980 Beta virt. eigenvalues -- 0.67586 0.69758 0.77516 0.77599 0.81684 Beta virt. eigenvalues -- 0.83213 0.84398 0.84578 0.95705 0.96359 Beta virt. eigenvalues -- 1.02244 1.05072 1.06659 1.11151 1.17194 Beta virt. eigenvalues -- 1.23566 1.37654 1.58005 1.61969 1.65570 Beta virt. eigenvalues -- 1.72713 1.82786 1.84946 1.96963 2.13882 Beta virt. eigenvalues -- 2.23371 2.36643 2.38160 2.41205 2.53981 Beta virt. eigenvalues -- 2.56034 2.63632 2.79119 2.82373 2.87793 Beta virt. eigenvalues -- 2.90051 3.15897 3.30594 4.30542 4.58093 Beta virt. eigenvalues -- 4.60874 4.92208 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.280146 0.644417 0.322548 -0.186182 -0.016866 0.010234 2 C 0.644417 5.280146 -0.186182 0.322548 0.010234 -0.016866 3 C 0.322548 -0.186182 5.197618 0.542964 0.331091 -0.020277 4 C -0.186182 0.322548 0.542964 5.197618 -0.020277 0.331091 5 H -0.016866 0.010234 0.331091 -0.020277 0.452188 0.001570 6 H 0.010234 -0.016866 -0.020277 0.331091 0.001570 0.452188 Total atomic charges: 1 1 C -0.054297 2 C -0.054297 3 C -0.187763 4 C -0.187763 5 H 0.242060 6 H 0.242060 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.054297 2 C -0.054297 3 C 0.054297 4 C 0.054297 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.856406 0.058179 -0.110141 -0.080901 0.000741 0.000596 2 C 0.058179 0.856406 -0.080901 -0.110141 0.000596 0.000741 3 C -0.110141 -0.080901 0.454001 0.016459 0.005547 0.004850 4 C -0.080901 -0.110141 0.016459 0.454001 0.004850 0.005547 5 H 0.000741 0.000596 0.005547 0.004850 -0.025219 -0.001210 6 H 0.000596 0.000741 0.004850 0.005547 -0.001210 -0.025219 Total atomic spin densities: 1 1 C 0.724880 2 C 0.724880 3 C 0.289815 4 C 0.289815 5 H -0.014695 6 H -0.014695 Sum of Mulliken spin densities= 2.00000 Fermi contact analysis (atomic units). 1 1 C 0.449963 2 C 0.449963 3 C 0.204914 4 C 0.204914 5 H -0.005094 6 H -0.005094 Electronic spatial extent (au): = 179.3970 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= 3.7303 Tot= 3.7303 Quadrupole moment (Debye-Ang): XX= -23.8534 YY= -22.1074 ZZ= -25.4232 XY= -0.0198 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 12.2758 XYY= 0.0000 XXY= 0.0000 XXZ= 0.7869 XZZ= 0.0000 YZZ= 0.0000 YYZ= 11.4034 XYZ= -0.0190 Hexadecapole moment (Debye-Ang**3): XXXX= -25.3286 YYYY= -110.4850 ZZZZ= -125.4242 XXXY= 0.0289 XXXZ= 0.0000 YYYX= -0.0190 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -23.6613 XXZZ= -25.4903 YYZZ= -37.3440 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0354 N-N= 8.320926493022D+01 E-N=-5.206740981790D+02 KE= 1.518469851478D+02 Symmetry A KE= 3.890102666145D+01 Symmetry B KE= 3.861198401904D+01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00317 0.00415 0.01156 0.15998 0.15999 Eigenvalues --- 0.23372 0.25211 0.29464 0.31268 0.35560 Eigenvalues --- 0.35560 0.577781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.44561818D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.786 Iteration 1 RMS(Cart)= 0.06817456 RMS(Int)= 0.00136620 Iteration 2 RMS(Cart)= 0.00122422 RMS(Int)= 0.00012076 Iteration 3 RMS(Cart)= 0.00001302 RMS(Int)= 0.00011882 Iteration 4 RMS(Cart)= 0.00000075 RMS(Int)= 0.00011885 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49128 0.03688 0.00000 0.04780 0.04799 2.53927 R2 2.85475 0.00389 0.00000 0.00927 0.00929 2.86403 R3 2.85475 0.00389 0.00000 0.00927 0.00929 2.86403 R4 2.97892 -0.09830 0.00000 -0.26757 -0.26776 2.71116 R5 2.04775 0.00404 0.00000 0.00794 0.00794 2.05569 R6 2.04775 0.00404 0.00000 0.00794 0.00794 2.05569 A1 1.65631 -0.02388 0.00000 -0.05572 -0.05550 1.60081 A2 1.65631 -0.02388 0.00000 -0.05572 -0.05550 1.60081 A3 1.48528 0.02388 0.00000 0.05572 0.05550 1.54078 A4 1.48528 0.02388 0.00000 0.05572 0.05550 1.54078 A5 2.36913 -0.00971 0.00000 -0.01930 -0.01919 2.34994 A6 2.42874 -0.01417 0.00000 -0.03641 -0.03630 2.39244 A7 2.36913 -0.00971 0.00000 -0.01930 -0.01919 2.34994 A8 2.42874 -0.01417 0.00000 -0.03641 -0.03630 2.39244 D1 0.00000 -0.00010 0.00000 -0.00137 -0.00127 -0.00127 D2 0.00000 0.00010 0.00000 0.00131 0.00135 0.00135 D3 -3.13400 0.00002 0.00000 -0.00016 -0.00019 -3.13419 D4 0.00000 0.00010 0.00000 0.00131 0.00135 0.00135 D5 -3.13400 0.00002 0.00000 -0.00016 -0.00019 -3.13419 D6 0.00000 -0.00009 0.00000 -0.00114 -0.00119 -0.00119 D7 3.13349 0.00005 0.00000 0.00060 0.00058 3.13407 D8 3.13349 0.00005 0.00000 0.00060 0.00058 3.13407 D9 -0.01620 0.00019 0.00000 0.00235 0.00235 -0.01385 Item Value Threshold Converged? Maximum Force 0.098301 0.000015 NO RMS Force 0.024634 0.000010 NO Maximum Displacement 0.177686 0.000060 NO RMS Displacement 0.068211 0.000040 NO Predicted change in Energy=-1.172711D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -0.882194 -0.000701 -0.671862 2 6 -0.882194 0.000701 0.671862 3 6 0.632704 0.000216 -0.717343 4 6 0.632704 -0.000216 0.717343 5 1 1.373514 0.005586 -1.513921 6 1 1.373514 -0.005586 1.513921 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343725 0.000000 3 C 1.515582 2.055434 0.000000 4 C 2.055434 1.515582 1.434686 0.000000 5 H 2.407764 3.141002 1.087825 2.351036 0.000000 6 H 3.141002 2.407764 2.351036 1.087825 3.027862 6 6 H 0.000000 Stoichiometry C4H2(3) Framework group C2[X(C4H2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000903 0.671862 -0.872700 2 6 -0.000903 -0.671862 -0.872700 3 6 0.000000 0.717343 0.642199 4 6 0.000000 -0.717343 0.642199 5 1 -0.005130 1.513922 1.383009 6 1 0.005130 -1.513922 1.383009 ---------------------------------------------------------- Rotational constants (GHZ): 18.1768991 15.8518242 8.4674852 Isotopes: C-12,C-12,C-12,C-12,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A symmetry. There are 32 symmetry adapted basis functions of B symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 64 basis functions 120 primitive gaussians 14 alpha electrons 12 beta electrons nuclear repulsion energy 84.5039401344 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.354D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) Virtual (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) Beta Orbitals: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) of initial guess= 2.0208 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UHF) = -152.318333618 A.U. after 18 cycles Convg = 0.9971D-08 -V/T = 2.0019 S**2 = 2.0189 Annihilation of the first spin contaminant: S**2 before annihilation 2.0189, after 2.0002 Range of M.O.s used for correlation: 5 64 NBasis= 64 NAE= 14 NBE= 12 NFC= 4 NFV= 0 NROrb= 60 NOA= 10 NOB= 8 NVA= 50 NVB= 52 Disk-based method using N**3 memory for 10 occupieds at a time. Estimated scratch disk usage= 5002432 words. Actual scratch disk usage= 3768213 words. JobTyp=2 Pass 1: I= 5 to 14. (rs|ai) integrals will be sorted in core. Actual scratch disk usage= 3768213 words. JobTyp=3 Pass 1: I= 5 to 12. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2582474190D-01 E2= -0.6866683761D-01 alpha-beta T2 = 0.1438863339D+00 E2= -0.3515290037D+00 beta-beta T2 = 0.2501068111D-01 E2= -0.5571411158D-01 (S**2,0)= 0.20189D+01 (S**2,1)= 0.20027D+01 E(PUHF)= -0.15232216666D+03 E(PMP2)= -0.15279644409D+03 ANorm= 0.1093033283D+01 E2 = -0.4759099529D+00 EUMP2 = -0.15279424357050D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 MinRaf= 0 MaxRaf= 2. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 1.73D-15 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004444124 -0.000113664 -0.035136536 2 6 -0.004444124 0.000113664 0.035136536 3 6 0.003913837 0.000270254 0.062678233 4 6 0.003913837 -0.000270254 -0.062678233 5 1 0.000530287 -0.000101481 -0.000363083 6 1 0.000530287 0.000101481 0.000363083 ------------------------------------------------------------------- Cartesian Forces: Max 0.062678233 RMS 0.024034038 Internal Forces: Max 0.051037789 RMS 0.013302402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 Trust test= 2.40D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00320 0.00419 0.01062 0.15965 0.15999 Eigenvalues --- 0.18094 0.23201 0.29404 0.31360 0.35560 Eigenvalues --- 0.35642 0.561181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.63195144D-04. Quartic linear search produced a step of 0.58507. Iteration 1 RMS(Cart)= 0.03649423 RMS(Int)= 0.00055992 Iteration 2 RMS(Cart)= 0.00046292 RMS(Int)= 0.00016032 Iteration 3 RMS(Cart)= 0.00000419 RMS(Int)= 0.00016011 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53927 0.02386 0.02808 0.02035 0.04865 2.58792 R2 2.86403 0.00410 0.00543 0.01076 0.01620 2.88023 R3 2.86403 0.00410 0.00543 0.01076 0.01620 2.88023 R4 2.71116 -0.05104 -0.15666 0.00562 -0.15126 2.55990 R5 2.05569 0.00063 0.00465 -0.00596 -0.00131 2.05438 R6 2.05569 0.00063 0.00465 -0.00596 -0.00131 2.05438 A1 1.60081 -0.01312 -0.03247 -0.00268 -0.03488 1.56592 A2 1.60081 -0.01312 -0.03247 -0.00268 -0.03488 1.56592 A3 1.54078 0.01312 0.03247 0.00269 0.03487 1.57565 A4 1.54078 0.01312 0.03247 0.00269 0.03487 1.57565 A5 2.34994 -0.00642 -0.01123 -0.01326 -0.02440 2.32555 A6 2.39244 -0.00671 -0.02124 0.01047 -0.01068 2.38176 A7 2.34994 -0.00642 -0.01123 -0.01326 -0.02440 2.32555 A8 2.39244 -0.00671 -0.02124 0.01047 -0.01068 2.38176 D1 -0.00127 -0.00005 -0.00074 0.00731 0.00627 0.00500 D2 0.00135 0.00008 0.00079 -0.00773 -0.00697 -0.00562 D3 -3.13419 -0.00002 -0.00011 0.00766 0.00743 -3.12676 D4 0.00135 0.00008 0.00079 -0.00773 -0.00697 -0.00562 D5 -3.13419 -0.00002 -0.00011 0.00766 0.00743 -3.12676 D6 -0.00119 -0.00008 -0.00070 0.00684 0.00624 0.00505 D7 3.13407 0.00003 0.00034 -0.00939 -0.00905 3.12502 D8 3.13407 0.00003 0.00034 -0.00939 -0.00905 3.12502 D9 -0.01385 0.00014 0.00137 -0.02561 -0.02435 -0.03820 Item Value Threshold Converged? Maximum Force 0.051038 0.000015 NO RMS Force 0.013302 0.000010 NO Maximum Displacement 0.091505 0.000060 NO RMS Displacement 0.036437 0.000040 NO Predicted change in Energy=-3.036444D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -0.881476 0.000304 -0.684735 2 6 -0.881476 -0.000304 0.684735 3 6 0.642653 -0.003508 -0.677312 4 6 0.642653 0.003508 0.677312 5 1 1.391331 0.006714 -1.465498 6 1 1.391331 -0.006714 1.465498 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369471 0.000000 3 C 1.524152 2.044053 0.000000 4 C 2.044053 1.524152 1.354643 0.000000 5 H 2.403182 3.128770 1.087134 2.269838 0.000000 6 H 3.128770 2.403182 2.269838 1.087134 2.931027 6 6 H 0.000000 Stoichiometry C4H2(3) Framework group C2[X(C4H2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -0.003850 0.684725 -0.878276 2 6 0.003850 -0.684725 -0.878276 3 6 0.000000 0.677321 0.645854 4 6 0.000000 -0.677321 0.645854 5 1 -0.014303 1.465444 1.394531 6 1 0.014303 -1.465444 1.394531 ---------------------------------------------------------- Rotational constants (GHZ): 19.0048469 15.6507759 8.5828534 Isotopes: C-12,C-12,C-12,C-12,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A symmetry. There are 32 symmetry adapted basis functions of B symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 64 basis functions 120 primitive gaussians 14 alpha electrons 12 beta electrons nuclear repulsion energy 85.1029011697 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.270D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) Virtual (A) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) Beta Orbitals: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) of initial guess= 2.0190 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UHF) = -152.328431054 A.U. after 18 cycles Convg = 0.4360D-08 -V/T = 2.0011 S**2 = 2.0182 Annihilation of the first spin contaminant: S**2 before annihilation 2.0182, after 2.0001 Range of M.O.s used for correlation: 5 64 NBasis= 64 NAE= 14 NBE= 12 NFC= 4 NFV= 0 NROrb= 60 NOA= 10 NOB= 8 NVA= 50 NVB= 52 Disk-based method using N**3 memory for 10 occupieds at a time. Estimated scratch disk usage= 5002432 words. Actual scratch disk usage= 3768198 words. JobTyp=2 Pass 1: I= 5 to 14. (rs|ai) integrals will be sorted in core. Actual scratch disk usage= 3768198 words. JobTyp=3 Pass 1: I= 5 to 12. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2514645415D-01 E2= -0.6802481099D-01 alpha-beta T2 = 0.1408050414D+00 E2= -0.3488205483D+00 beta-beta T2 = 0.2439977995D-01 E2= -0.5514117825D-01 (S**2,0)= 0.20182D+01 (S**2,1)= 0.20024D+01 E(PUHF)= -0.15233216903D+03 E(PMP2)= -0.15280254291D+03 ANorm= 0.1091032206D+01 E2 = -0.4719865376D+00 EUMP2 = -0.15280041759204D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 MinRaf= 0 MaxRaf= 2. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 1.92D-15 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001147529 -0.000395001 -0.014787509 2 6 -0.001147529 0.000395001 0.014787509 3 6 0.000866427 0.001541232 -0.001742368 4 6 0.000866427 -0.001541232 0.001742368 5 1 0.000281102 -0.000523771 -0.001111178 6 1 0.000281102 0.000523771 0.001111178 ------------------------------------------------------------------- Cartesian Forces: Max 0.014787509 RMS 0.005032045 Internal Forces: Max 0.013247096 RMS 0.003045639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 Trust test= 2.03D+00 RLast= 1.82D-01 DXMaxT set to 5.46D-01 Eigenvalues --- 0.00319 0.00418 0.01004 0.15896 0.15993 Eigenvalues --- 0.23092 0.29393 0.30379 0.35369 0.35560 Eigenvalues --- 0.35645 0.559801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.55810543D-04. Quartic linear search produced a step of 0.02023. Iteration 1 RMS(Cart)= 0.01305182 RMS(Int)= 0.00073564 Iteration 2 RMS(Cart)= 0.00035824 RMS(Int)= 0.00064959 Iteration 3 RMS(Cart)= 0.00000894 RMS(Int)= 0.00064813 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58792 0.01325 0.00098 0.02499 0.02557 2.61349 R2 2.88023 0.00115 0.00033 0.00410 0.00443 2.88466 R3 2.88023 0.00115 0.00033 0.00410 0.00443 2.88466 R4 2.55990 0.00439 -0.00306 0.00606 0.00340 2.56331 R5 2.05438 0.00099 -0.00003 0.00298 0.00295 2.05734 R6 2.05438 0.00099 -0.00003 0.00298 0.00295 2.05734 A1 1.56592 -0.00153 -0.00071 -0.00319 -0.00405 1.56188 A2 1.56592 -0.00153 -0.00071 -0.00319 -0.00405 1.56188 A3 1.57565 0.00154 0.00071 0.00337 0.00362 1.57927 A4 1.57565 0.00154 0.00071 0.00337 0.00362 1.57927 A5 2.32555 -0.00135 -0.00049 -0.00438 -0.00635 2.31920 A6 2.38176 -0.00018 -0.00022 0.00275 0.00107 2.38284 A7 2.32555 -0.00135 -0.00049 -0.00438 -0.00635 2.31920 A8 2.38176 -0.00018 -0.00022 0.00275 0.00107 2.38284 D1 0.00500 -0.00031 0.00013 -0.03310 -0.03285 -0.02785 D2 -0.00562 0.00036 -0.00014 0.03724 0.03697 0.03134 D3 -3.12676 -0.00007 0.00015 -0.04326 -0.04286 -3.16963 D4 -0.00562 0.00036 -0.00014 0.03724 0.03697 0.03134 D5 -3.12676 -0.00007 0.00015 -0.04326 -0.04286 -3.16963 D6 0.00505 -0.00030 0.00013 -0.03342 -0.03345 -0.02840 D7 3.12502 0.00013 -0.00018 0.05157 0.05142 3.17644 D8 3.12502 0.00013 -0.00018 0.05157 0.05142 3.17644 D9 -0.03820 0.00057 -0.00049 0.13656 0.13630 0.09809 Item Value Threshold Converged? Maximum Force 0.013247 0.000015 NO RMS Force 0.003046 0.000010 NO Maximum Displacement 0.038346 0.000060 NO RMS Displacement 0.013007 0.000040 NO Predicted change in Energy=-2.666672D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -0.879537 -0.004562 -0.691486 2 6 -0.879537 0.004562 0.691486 3 6 0.646751 0.016784 -0.678014 4 6 0.646751 -0.016784 0.678014 5 1 1.394895 -0.000377 -1.468737 6 1 1.394895 0.000377 1.468737 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383002 0.000000 3 C 1.526497 2.050667 0.000000 4 C 2.050667 1.526497 1.356443 0.000000 5 H 2.403577 3.136819 1.088695 2.273440 0.000000 6 H 3.136819 2.403577 2.273440 1.088695 2.937475 6 6 H 0.000000 Stoichiometry C4H2(3) Framework group C2[X(C4H2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.021673 0.691161 -0.879397 2 6 -0.021673 -0.691161 -0.879397 3 6 0.000000 0.678221 0.646891 4 6 0.000000 -0.678221 0.646891 5 1 0.036724 1.468278 1.395035 6 1 -0.036724 -1.468278 1.395035 ---------------------------------------------------------- Rotational constants (GHZ): 18.8125559 15.6083769 8.5323435 Isotopes: C-12,C-12,C-12,C-12,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A symmetry. There are 32 symmetry adapted basis functions of B symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 64 basis functions 120 primitive gaussians 14 alpha electrons 12 beta electrons nuclear repulsion energy 84.8307661733 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.318D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) Virtual (A) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) Beta Orbitals: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) of initial guess= 2.0183 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UHF) = -152.327174918 A.U. after 21 cycles Convg = 0.5855D-08 -V/T = 2.0014 S**2 = 2.0185 Annihilation of the first spin contaminant: S**2 before annihilation 2.0185, after 2.0002 Range of M.O.s used for correlation: 5 64 NBasis= 64 NAE= 14 NBE= 12 NFC= 4 NFV= 0 NROrb= 60 NOA= 10 NOB= 8 NVA= 50 NVB= 52 Disk-based method using N**3 memory for 10 occupieds at a time. Estimated scratch disk usage= 5002432 words. Actual scratch disk usage= 3768198 words. JobTyp=2 Pass 1: I= 5 to 14. (rs|ai) integrals will be sorted in core. Actual scratch disk usage= 3768198 words. JobTyp=3 Pass 1: I= 5 to 12. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2534232098D-01 E2= -0.6818413985D-01 alpha-beta T2 = 0.1421302625D+00 E2= -0.3498549469D+00 beta-beta T2 = 0.2460800324D-01 E2= -0.5528869522D-01 (S**2,0)= 0.20185D+01 (S**2,1)= 0.20027D+01 E(PUHF)= -0.15233090961D+03 E(PMP2)= -0.15280264783D+03 ANorm= 0.1091824430D+01 E2 = -0.4733277820D+00 EUMP2 = -0.15280050269993D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 MinRaf= 0 MaxRaf= 2. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 1.28D-15 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120883 0.001524750 -0.002798475 2 6 -0.000120883 -0.001524750 0.002798475 3 6 0.000446870 -0.004967642 -0.000047157 4 6 0.000446870 0.004967642 0.000047157 5 1 -0.000325987 0.001567191 -0.000098300 6 1 -0.000325987 -0.001567191 0.000098300 ------------------------------------------------------------------- Cartesian Forces: Max 0.004967642 RMS 0.002044568 Internal Forces: Max 0.002386301 RMS 0.000837088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 Trust test= 3.19D-01 RLast= 1.83D-01 DXMaxT set to 5.46D-01 Eigenvalues --- 0.00427 0.00498 0.02021 0.14517 0.15943 Eigenvalues --- 0.22700 0.23082 0.29410 0.32385 0.35560 Eigenvalues --- 0.35626 0.457951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.56911116D-04. Quartic linear search produced a step of -0.41017. Iteration 1 RMS(Cart)= 0.01509993 RMS(Int)= 0.00072988 Iteration 2 RMS(Cart)= 0.00045606 RMS(Int)= 0.00057740 Iteration 3 RMS(Cart)= 0.00001071 RMS(Int)= 0.00057528 Iteration 4 RMS(Cart)= 0.00000068 RMS(Int)= 0.00057526 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61349 0.00239 -0.01049 0.03769 0.02688 2.64037 R2 2.88466 0.00011 -0.00182 0.00658 0.00477 2.88943 R3 2.88466 0.00011 -0.00182 0.00658 0.00477 2.88943 R4 2.56331 0.00049 -0.00140 -0.00439 -0.00546 2.55785 R5 2.05734 -0.00018 -0.00121 0.00342 0.00221 2.05955 R6 2.05734 -0.00018 -0.00121 0.00342 0.00221 2.05955 A1 1.56188 -0.00031 0.00166 -0.00679 -0.00544 1.55644 A2 1.56188 -0.00031 0.00166 -0.00679 -0.00544 1.55644 A3 1.57927 0.00035 -0.00148 0.00776 0.00573 1.58500 A4 1.57927 0.00035 -0.00148 0.00776 0.00573 1.58500 A5 2.31920 -0.00052 0.00260 -0.00840 -0.00701 2.31219 A6 2.38284 0.00026 -0.00044 0.00426 0.00267 2.38550 A7 2.31920 -0.00052 0.00260 -0.00840 -0.00701 2.31219 A8 2.38284 0.00026 -0.00044 0.00426 0.00267 2.38550 D1 -0.02785 0.00111 0.01347 0.03077 0.04389 0.01604 D2 0.03134 -0.00126 -0.01516 -0.03451 -0.04947 -0.01812 D3 -3.16963 0.00014 0.01758 0.02305 0.04014 -3.12949 D4 0.03134 -0.00126 -0.01516 -0.03451 -0.04947 -0.01812 D5 -3.16963 0.00014 0.01758 0.02305 0.04014 -3.12949 D6 -0.02840 0.00111 0.01372 0.03092 0.04496 0.01656 D7 3.17644 -0.00033 -0.02109 -0.02962 -0.05078 3.12566 D8 3.17644 -0.00033 -0.02109 -0.02962 -0.05078 3.12566 D9 0.09809 -0.00176 -0.05591 -0.09016 -0.14652 -0.04843 Item Value Threshold Converged? Maximum Force 0.002386 0.000015 NO RMS Force 0.000837 0.000010 NO Maximum Displacement 0.043153 0.000060 NO RMS Displacement 0.015024 0.000040 NO Predicted change in Energy=-2.936230D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -0.880874 0.006412 -0.698582 2 6 -0.880874 -0.006412 0.698582 3 6 0.647942 -0.006052 -0.676750 4 6 0.647942 0.006052 0.676750 5 1 1.395461 0.004962 -1.469782 6 1 1.395461 -0.004962 1.469782 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397223 0.000000 3 C 1.529022 2.056409 0.000000 4 C 2.056409 1.529022 1.353554 0.000000 5 H 2.403425 3.143825 1.089865 2.272969 0.000000 6 H 3.143825 2.403425 2.272969 1.089865 2.939581 6 6 H 0.000000 Stoichiometry C4H2(3) Framework group C2[X(C4H2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -0.012658 0.698497 -0.880710 2 6 0.012658 -0.698497 -0.880710 3 6 0.000000 0.676777 0.648106 4 6 0.000000 -0.676777 0.648106 5 1 -0.018104 1.469679 1.395625 6 1 0.018104 -1.469679 1.395625 ---------------------------------------------------------- Rotational constants (GHZ): 18.6759428 15.5639361 8.4897987 Isotopes: C-12,C-12,C-12,C-12,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A symmetry. There are 32 symmetry adapted basis functions of B symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 64 basis functions 120 primitive gaussians 14 alpha electrons 12 beta electrons nuclear repulsion energy 84.6172793105 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.325D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) Virtual (A) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) Beta Orbitals: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) of initial guess= 2.0186 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UHF) = -152.326219325 A.U. after 22 cycles Convg = 0.3569D-08 -V/T = 2.0016 S**2 = 2.0184 Annihilation of the first spin contaminant: S**2 before annihilation 2.0184, after 2.0001 Range of M.O.s used for correlation: 5 64 NBasis= 64 NAE= 14 NBE= 12 NFC= 4 NFV= 0 NROrb= 60 NOA= 10 NOB= 8 NVA= 50 NVB= 52 Disk-based method using N**3 memory for 10 occupieds at a time. Estimated scratch disk usage= 5002432 words. Actual scratch disk usage= 3768213 words. JobTyp=2 Pass 1: I= 5 to 14. (rs|ai) integrals will be sorted in core. Actual scratch disk usage= 3768213 words. JobTyp=3 Pass 1: I= 5 to 12. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2549051175D-01 E2= -0.6829327130D-01 alpha-beta T2 = 0.1431849275D+00 E2= -0.3506347151D+00 beta-beta T2 = 0.2476571251D-01 E2= -0.5539081638D-01 (S**2,0)= 0.20184D+01 (S**2,1)= 0.20026D+01 E(PUHF)= -0.15232994407D+03 E(PMP2)= -0.15280266748D+03 ANorm= 0.1092447322D+01 E2 = -0.4743188027D+00 EUMP2 = -0.15280053812724D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 MinRaf= 0 MaxRaf= 2. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 1.85D-15 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001012145 -0.000920345 0.008388908 2 6 0.001012145 0.000920345 -0.008388908 3 6 -0.000229408 0.002595958 -0.002951468 4 6 -0.000229408 -0.002595958 0.002951468 5 1 -0.000782738 -0.000809187 0.000761952 6 1 -0.000782738 0.000809187 -0.000761952 ------------------------------------------------------------------- Cartesian Forces: Max 0.008388908 RMS 0.003155173 Internal Forces: Max 0.007183175 RMS 0.001738172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 5 Trust test= 1.21D-01 RLast= 1.99D-01 DXMaxT set to 2.73D-01 Eigenvalues --- 0.00416 0.00504 0.02681 0.14866 0.15985 Eigenvalues --- 0.23066 0.24738 0.29431 0.31712 0.35560 Eigenvalues --- 0.35934 0.454311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.33649369D-05. Quartic linear search produced a step of -0.47122. Iteration 1 RMS(Cart)= 0.00605121 RMS(Int)= 0.00030240 Iteration 2 RMS(Cart)= 0.00005478 RMS(Int)= 0.00029748 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00029749 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64037 -0.00718 -0.01266 -0.00861 -0.02110 2.61927 R2 2.88943 -0.00103 -0.00225 -0.00218 -0.00443 2.88501 R3 2.88943 -0.00103 -0.00225 -0.00218 -0.00443 2.88501 R4 2.55785 0.00097 0.00257 0.00620 0.00858 2.56643 R5 2.05955 -0.00110 -0.00104 -0.00171 -0.00275 2.05680 R6 2.05955 -0.00110 -0.00104 -0.00171 -0.00275 2.05680 A1 1.55644 0.00141 0.00256 0.00250 0.00519 1.56164 A2 1.55644 0.00141 0.00256 0.00250 0.00519 1.56164 A3 1.58500 -0.00140 -0.00270 -0.00261 -0.00505 1.57995 A4 1.58500 -0.00140 -0.00270 -0.00261 -0.00505 1.57995 A5 2.31219 0.00065 0.00330 0.00099 0.00495 2.31714 A6 2.38550 0.00078 -0.00126 0.00118 0.00059 2.38609 A7 2.31219 0.00065 0.00330 0.00099 0.00495 2.31714 A8 2.38550 0.00078 -0.00126 0.00118 0.00059 2.38609 D1 0.01604 -0.00057 -0.02068 0.00572 -0.01490 0.00114 D2 -0.01812 0.00066 0.02331 -0.00640 0.01684 -0.00128 D3 -3.12949 -0.00007 -0.01891 0.00676 -0.01200 -3.14149 D4 -0.01812 0.00066 0.02331 -0.00640 0.01684 -0.00128 D5 -3.12949 -0.00007 -0.01891 0.00676 -0.01200 -3.14149 D6 0.01656 -0.00064 -0.02118 0.00581 -0.01540 0.00116 D7 3.12566 0.00013 0.02393 -0.00835 0.01561 3.14127 D8 3.12566 0.00013 0.02393 -0.00835 0.01561 3.14127 D9 -0.04843 0.00091 0.06904 -0.02251 0.04662 -0.00181 Item Value Threshold Converged? Maximum Force 0.007183 0.000015 NO RMS Force 0.001738 0.000010 NO Maximum Displacement 0.013924 0.000060 NO RMS Displacement 0.006065 0.000040 NO Predicted change in Energy=-1.516623D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -0.878828 0.002231 -0.693027 2 6 -0.878828 -0.002231 0.693027 3 6 0.647788 0.001317 -0.679047 4 6 0.647788 -0.001317 0.679047 5 1 1.394061 0.003528 -1.471327 6 1 1.394061 -0.003528 1.471327 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386060 0.000000 3 C 1.526679 2.052596 0.000000 4 C 2.052596 1.526679 1.358097 0.000000 5 H 2.402452 3.138548 1.088410 2.276194 0.000000 6 H 3.138548 2.402452 2.276194 1.088410 2.942663 6 6 H 0.000000 Stoichiometry C4H2(3) Framework group C2[X(C4H2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -0.000887 0.693030 -0.879429 2 6 0.000887 -0.693030 -0.879429 3 6 0.000000 0.679048 0.647186 4 6 0.000000 -0.679048 0.647186 5 1 -0.000675 1.471332 1.393459 6 1 0.000675 -1.471332 1.393459 ---------------------------------------------------------- Rotational constants (GHZ): 18.7475674 15.6102255 8.5178303 Isotopes: C-12,C-12,C-12,C-12,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A symmetry. There are 32 symmetry adapted basis functions of B symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 64 basis functions 120 primitive gaussians 14 alpha electrons 12 beta electrons nuclear repulsion energy 84.7607811802 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.306D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) Virtual (A) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) Beta Orbitals: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (B) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) of initial guess= 2.0184 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. SCF Done: E(UHF) = -152.327024967 A.U. after 17 cycles Convg = 0.7134D-08 -V/T = 2.0015 S**2 = 2.0183 Annihilation of the first spin contaminant: S**2 before annihilation 2.0183, after 2.0001 Range of M.O.s used for correlation: 5 64 NBasis= 64 NAE= 14 NBE= 12 NFC= 4 NFV= 0 NROrb= 60 NOA= 10 NOB= 8 NVA= 50 NVB= 52 Disk-based method using N**3 memory for 10 occupieds at a time. Estimated scratch disk usage= 5002432 words. Actual scratch disk usage= 3768198 words. JobTyp=2 Pass 1: I= 5 to 14. (rs|ai) integrals will be sorted in core. Actual scratch disk usage= 3768198 words. JobTyp=3 Pass 1: I= 5 to 12. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2538887080D-01 E2= -0.6821744152D-01 alpha-beta T2 = 0.1424628030D+00 E2= -0.3501069850D+00 beta-beta T2 = 0.2466570460D-01 E2= -0.5533247278D-01 (S**2,0)= 0.20183D+01 (S**2,1)= 0.20024D+01 E(PUHF)= -0.15233075608D+03 E(PMP2)= -0.15280280439D+03 ANorm= 0.1092024440D+01 E2 = -0.4736568993D+00 EUMP2 = -0.15280068186589D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 MinRaf= 0 MaxRaf= 2. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 1.94D-15 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024452 -0.000048063 -0.000187707 2 6 0.000024452 0.000048063 0.000187707 3 6 0.000049867 0.000126210 0.001850169 4 6 0.000049867 -0.000126210 -0.001850169 5 1 -0.000074319 -0.000036916 -0.000025340 6 1 -0.000074319 0.000036916 0.000025340 ------------------------------------------------------------------- Cartesian Forces: Max 0.001850169 RMS 0.000622469 Internal Forces: Max 0.001572773 RMS 0.000352105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 6 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 5 6 Trust test= 9.48D-01 RLast= 6.86D-02 DXMaxT set to 2.73D-01 Eigenvalues --- 0.00414 0.00508 0.02803 0.15235 0.16000 Eigenvalues --- 0.23081 0.29418 0.30043 0.35013 0.35560 Eigenvalues --- 0.35935 0.475771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.90798507D-06. Quartic linear search produced a step of -0.04554. Iteration 1 RMS(Cart)= 0.00082846 RMS(Int)= 0.00000396 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000386 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61927 -0.00006 0.00096 -0.00039 0.00057 2.61984 R2 2.88501 -0.00002 0.00020 -0.00013 0.00008 2.88508 R3 2.88501 -0.00002 0.00020 -0.00013 0.00008 2.88508 R4 2.56643 -0.00157 -0.00039 -0.00346 -0.00385 2.56258 R5 2.05680 -0.00003 0.00013 -0.00022 -0.00009 2.05670 R6 2.05680 -0.00003 0.00013 -0.00022 -0.00009 2.05670 A1 1.56164 -0.00026 -0.00024 -0.00053 -0.00077 1.56087 A2 1.56164 -0.00026 -0.00024 -0.00053 -0.00077 1.56087 A3 1.57995 0.00026 0.00023 0.00053 0.00077 1.58072 A4 1.57995 0.00026 0.00023 0.00053 0.00077 1.58072 A5 2.31714 -0.00020 -0.00023 -0.00085 -0.00107 2.31607 A6 2.38609 -0.00006 -0.00003 0.00032 0.00031 2.38640 A7 2.31714 -0.00020 -0.00023 -0.00085 -0.00107 2.31607 A8 2.38609 -0.00006 -0.00003 0.00032 0.00031 2.38640 D1 0.00114 -0.00003 0.00068 -0.00187 -0.00119 -0.00005 D2 -0.00128 0.00004 -0.00077 0.00210 0.00133 0.00005 D3 -3.14149 0.00000 0.00055 -0.00117 -0.00062 -3.14210 D4 -0.00128 0.00004 -0.00077 0.00210 0.00133 0.00005 D5 -3.14149 0.00000 0.00055 -0.00117 -0.00062 -3.14210 D6 0.00116 -0.00003 0.00070 -0.00191 -0.00121 -0.00005 D7 3.14127 0.00001 -0.00071 0.00159 0.00088 3.14215 D8 3.14127 0.00001 -0.00071 0.00159 0.00088 3.14215 D9 -0.00181 0.00005 -0.00212 0.00508 0.00297 0.00116 Item Value Threshold Converged? Maximum Force 0.001573 0.000015 NO RMS Force 0.000352 0.000010 NO Maximum Displacement 0.001926 0.000060 NO RMS Displacement 0.000828 0.000040 NO Predicted change in Energy=-3.779682D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -0.879356 0.001814 -0.693179 2 6 -0.879356 -0.001814 0.693179 3 6 0.647287 0.001810 -0.678028 4 6 0.647287 -0.001810 0.678028 5 1 1.393285 0.003494 -1.470501 6 1 1.393285 -0.003494 1.470501 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386362 0.000000 3 C 1.526719 2.052038 0.000000 4 C 2.052038 1.526719 1.356060 0.000000 5 H 2.401902 3.137903 1.088361 2.274360 0.000000 6 H 3.137903 2.401902 2.274360 1.088361 2.941010 6 6 H 0.000000 Stoichiometry C4H2(3) Framework group C2[X(C4H2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000037 0.693181 -0.879423 2 6 -0.000037 -0.693181 -0.879423 3 6 0.000000 0.678030 0.647220 4 6 0.000000 -0.678030 0.647220 5 1 0.000431 1.470505 1.393218 6 1 -0.000431 -1.470505 1.393218 ---------------------------------------------------------- Rotational constants (GHZ): 18.7705781 15.6104562 8.5226432 Isotopes: C-12,C-12,C-12,C-12,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A symmetry. There are 32 symmetry adapted basis functions of B symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 64 basis functions 120 primitive gaussians 14 alpha electrons 12 beta electrons nuclear repulsion energy 84.7868906198 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.302D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) Virtual (A) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) Beta Orbitals: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) of initial guess= 2.0183 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. SCF Done: E(UHF) = -152.327160472 A.U. after 14 cycles Convg = 0.4014D-08 -V/T = 2.0014 S**2 = 2.0183 Annihilation of the first spin contaminant: S**2 before annihilation 2.0183, after 2.0001 Range of M.O.s used for correlation: 5 64 NBasis= 64 NAE= 14 NBE= 12 NFC= 4 NFV= 0 NROrb= 60 NOA= 10 NOB= 8 NVA= 50 NVB= 52 Disk-based method using N**3 memory for 10 occupieds at a time. Estimated scratch disk usage= 5002432 words. Actual scratch disk usage= 3768198 words. JobTyp=2 Pass 1: I= 5 to 14. (rs|ai) integrals will be sorted in core. Actual scratch disk usage= 3768198 words. JobTyp=3 Pass 1: I= 5 to 12. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2537045860D-01 E2= -0.6820154146D-01 alpha-beta T2 = 0.1423486697D+00 E2= -0.3500102131D+00 beta-beta T2 = 0.2464292511D-01 E2= -0.5531289894D-01 (S**2,0)= 0.20183D+01 (S**2,1)= 0.20024D+01 E(PUHF)= -0.15233088987D+03 E(PMP2)= -0.15280280663D+03 ANorm= 0.1091953320D+01 E2 = -0.4735246535D+00 EUMP2 = -0.15280068512585D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 MinRaf= 0 MaxRaf= 2. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 2.29D-15 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006033 0.000009074 -0.000053496 2 6 -0.000006033 -0.000009074 0.000053496 3 6 0.000033273 -0.000039913 -0.000237972 4 6 0.000033273 0.000039913 0.000237972 5 1 -0.000027240 0.000014550 -0.000027880 6 1 -0.000027240 -0.000014550 0.000027880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237972 RMS 0.000084355 Internal Forces: Max 0.000251983 RMS 0.000059031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 7 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 5 6 7 Trust test= 8.62D-01 RLast= 6.12D-03 DXMaxT set to 2.73D-01 Eigenvalues --- 0.00414 0.00509 0.02838 0.14572 0.16000 Eigenvalues --- 0.23078 0.29418 0.30137 0.35560 0.35724 Eigenvalues --- 0.36124 0.536411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.02611980D-08. Quartic linear search produced a step of -0.12029. Iteration 1 RMS(Cart)= 0.00023403 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000014 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61984 0.00007 -0.00007 0.00017 0.00010 2.61994 R2 2.88508 0.00001 -0.00001 0.00002 0.00001 2.88509 R3 2.88508 0.00001 -0.00001 0.00002 0.00001 2.88509 R4 2.56258 0.00025 0.00046 0.00001 0.00047 2.56306 R5 2.05670 0.00000 0.00001 -0.00001 0.00000 2.05670 R6 2.05670 0.00000 0.00001 -0.00001 0.00000 2.05670 A1 1.56087 0.00003 0.00009 -0.00003 0.00007 1.56094 A2 1.56087 0.00003 0.00009 -0.00003 0.00007 1.56094 A3 1.58072 -0.00003 -0.00009 0.00003 -0.00007 1.58066 A4 1.58072 -0.00003 -0.00009 0.00003 -0.00007 1.58066 A5 2.31607 -0.00002 0.00013 -0.00032 -0.00019 2.31588 A6 2.38640 0.00006 -0.00004 0.00029 0.00025 2.38665 A7 2.31607 -0.00002 0.00013 -0.00032 -0.00019 2.31588 A8 2.38640 0.00006 -0.00004 0.00029 0.00025 2.38665 D1 -0.00005 0.00001 0.00014 -0.00008 0.00006 0.00002 D2 0.00005 -0.00001 -0.00016 0.00009 -0.00007 -0.00002 D3 -3.14210 0.00000 0.00007 0.00038 0.00045 -3.14165 D4 0.00005 -0.00001 -0.00016 0.00009 -0.00007 -0.00002 D5 -3.14210 0.00000 0.00007 0.00038 0.00045 -3.14165 D6 -0.00005 0.00001 0.00015 -0.00008 0.00007 0.00002 D7 3.14215 0.00000 -0.00011 -0.00039 -0.00049 3.14165 D8 3.14215 0.00000 -0.00011 -0.00039 -0.00049 3.14165 D9 0.00116 -0.00001 -0.00036 -0.00070 -0.00105 0.00010 Item Value Threshold Converged? Maximum Force 0.000252 0.000015 NO RMS Force 0.000059 0.000010 NO Maximum Displacement 0.000592 0.000060 NO RMS Displacement 0.000234 0.000040 NO Predicted change in Energy=-9.721870D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -0.879360 0.001727 -0.693205 2 6 -0.879360 -0.001727 0.693205 3 6 0.647288 0.001676 -0.678153 4 6 0.647288 -0.001676 0.678153 5 1 1.393087 0.003598 -1.470814 6 1 1.393087 -0.003598 1.470814 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386414 0.000000 3 C 1.526723 2.052143 0.000000 4 C 2.052143 1.526723 1.356311 0.000000 5 H 2.401811 3.137996 1.088361 2.274710 0.000000 6 H 3.137996 2.401811 2.274710 1.088361 2.941636 6 6 H 0.000000 Stoichiometry C4H2(3) Framework group C2[X(C4H2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -0.000014 0.693207 -0.879411 2 6 0.000014 -0.693207 -0.879411 3 6 0.000000 0.678155 0.647238 4 6 0.000000 -0.678155 0.647238 5 1 0.000038 1.470818 1.393037 6 1 -0.000038 -1.470818 1.393037 ---------------------------------------------------------- Rotational constants (GHZ): 18.7658372 15.6109291 8.5218066 Isotopes: C-12,C-12,C-12,C-12,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A symmetry. There are 32 symmetry adapted basis functions of B symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 64 basis functions 120 primitive gaussians 14 alpha electrons 12 beta electrons nuclear repulsion energy 84.7823450469 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.303D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) Virtual (A) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) Beta Orbitals: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) of initial guess= 2.0183 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. SCF Done: E(UHF) = -152.327138001 A.U. after 12 cycles Convg = 0.1694D-08 -V/T = 2.0014 S**2 = 2.0183 Annihilation of the first spin contaminant: S**2 before annihilation 2.0183, after 2.0001 Range of M.O.s used for correlation: 5 64 NBasis= 64 NAE= 14 NBE= 12 NFC= 4 NFV= 0 NROrb= 60 NOA= 10 NOB= 8 NVA= 50 NVB= 52 Disk-based method using N**3 memory for 10 occupieds at a time. Estimated scratch disk usage= 5002432 words. Actual scratch disk usage= 3768198 words. JobTyp=2 Pass 1: I= 5 to 14. (rs|ai) integrals will be sorted in core. Actual scratch disk usage= 3768198 words. JobTyp=3 Pass 1: I= 5 to 12. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2537381740D-01 E2= -0.6820436936D-01 alpha-beta T2 = 0.1423690362D+00 E2= -0.3500270149D+00 beta-beta T2 = 0.2464664830D-01 E2= -0.5531584528D-01 (S**2,0)= 0.20183D+01 (S**2,1)= 0.20024D+01 E(PUHF)= -0.15233086754D+03 E(PMP2)= -0.15280280682D+03 ANorm= 0.1091965889D+01 E2 = -0.4735472295D+00 EUMP2 = -0.15280068523074D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 MinRaf= 0 MaxRaf= 2. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 9.38D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002471 0.000000091 0.000007004 2 6 -0.000002471 -0.000000091 -0.000007004 3 6 0.000013556 -0.000002251 0.000007363 4 6 0.000013556 0.000002251 -0.000007363 5 1 -0.000011085 0.000001003 -0.000009460 6 1 -0.000011085 -0.000001003 0.000009460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013556 RMS 0.000007540 Internal Forces: Max 0.000016275 RMS 0.000006820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 8 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 5 6 7 8 Trust test= 1.08D+00 RLast= 1.57D-03 DXMaxT set to 2.73D-01 Eigenvalues --- 0.00414 0.00505 0.02849 0.12290 0.16000 Eigenvalues --- 0.23079 0.29418 0.29981 0.34904 0.35560 Eigenvalues --- 0.35959 0.564131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.09842. Iteration 1 RMS(Cart)= 0.00007252 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61994 -0.00001 0.00001 -0.00002 -0.00001 2.61993 R2 2.88509 0.00000 0.00000 0.00001 0.00001 2.88510 R3 2.88509 0.00000 0.00000 0.00001 0.00001 2.88510 R4 2.56306 0.00001 0.00005 -0.00003 0.00001 2.56307 R5 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R6 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 A1 1.56094 0.00000 0.00001 0.00000 0.00000 1.56094 A2 1.56094 0.00000 0.00001 0.00000 0.00000 1.56094 A3 1.58066 0.00000 -0.00001 0.00000 0.00000 1.58065 A4 1.58066 0.00000 -0.00001 0.00000 0.00000 1.58065 A5 2.31588 -0.00001 -0.00002 -0.00010 -0.00012 2.31577 A6 2.38665 0.00002 0.00002 0.00010 0.00012 2.38677 A7 2.31588 -0.00001 -0.00002 -0.00010 -0.00012 2.31577 A8 2.38665 0.00002 0.00002 0.00010 0.00012 2.38677 D1 0.00002 0.00000 0.00001 -0.00003 -0.00003 -0.00001 D2 -0.00002 0.00000 -0.00001 0.00004 0.00003 0.00001 D3 -3.14165 0.00000 0.00004 0.00004 0.00009 -3.14156 D4 -0.00002 0.00000 -0.00001 0.00004 0.00003 0.00001 D5 -3.14165 0.00000 0.00004 0.00004 0.00009 -3.14156 D6 0.00002 0.00000 0.00001 -0.00003 -0.00003 -0.00001 D7 3.14165 0.00000 -0.00005 -0.00004 -0.00009 3.14156 D8 3.14165 0.00000 -0.00005 -0.00004 -0.00009 3.14156 D9 0.00010 0.00000 -0.00010 -0.00005 -0.00015 -0.00005 Item Value Threshold Converged? Maximum Force 0.000016 0.000015 NO RMS Force 0.000007 0.000010 YES Maximum Displacement 0.000176 0.000060 NO RMS Displacement 0.000073 0.000040 NO Predicted change in Energy=-3.888778D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -0.879381 0.001691 -0.693201 2 6 -0.879381 -0.001691 0.693201 3 6 0.647272 0.001661 -0.678157 4 6 0.647272 -0.001661 0.678157 5 1 1.392973 0.003622 -1.470907 6 1 1.392973 -0.003622 1.470907 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386407 0.000000 3 C 1.526727 2.052146 0.000000 4 C 2.052146 1.526727 1.356319 0.000000 5 H 2.401754 3.137991 1.088359 2.274769 0.000000 6 H 3.137991 2.401754 2.274769 1.088359 2.941823 6 6 H 0.000000 Stoichiometry C4H2(3) Framework group C2[X(C4H2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000007 0.693203 -0.879405 2 6 -0.000007 -0.693203 -0.879405 3 6 0.000000 0.678159 0.647247 4 6 0.000000 -0.678159 0.647247 5 1 -0.000019 1.470912 1.392948 6 1 0.000019 -1.470912 1.392948 ---------------------------------------------------------- Rotational constants (GHZ): 18.7654483 15.6111216 8.5217838 Isotopes: C-12,C-12,C-12,C-12,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A symmetry. There are 32 symmetry adapted basis functions of B symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 64 basis functions 120 primitive gaussians 14 alpha electrons 12 beta electrons nuclear repulsion energy 84.7822286120 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.302D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) Virtual (A) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) Beta Orbitals: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) of initial guess= 2.0183 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. SCF Done: E(UHF) = -152.327138602 A.U. after 12 cycles Convg = 0.4182D-08 -V/T = 2.0014 S**2 = 2.0183 Annihilation of the first spin contaminant: S**2 before annihilation 2.0183, after 2.0001 Range of M.O.s used for correlation: 5 64 NBasis= 64 NAE= 14 NBE= 12 NFC= 4 NFV= 0 NROrb= 60 NOA= 10 NOB= 8 NVA= 50 NVB= 52 Disk-based method using N**3 memory for 10 occupieds at a time. Estimated scratch disk usage= 5002432 words. Actual scratch disk usage= 3768198 words. JobTyp=2 Pass 1: I= 5 to 14. (rs|ai) integrals will be sorted in core. Actual scratch disk usage= 3768198 words. JobTyp=3 Pass 1: I= 5 to 12. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2537382686D-01 E2= -0.6820433752D-01 alpha-beta T2 = 0.1423685437D+00 E2= -0.3500266280D+00 beta-beta T2 = 0.2464654932D-01 E2= -0.5531566859D-01 (S**2,0)= 0.20183D+01 (S**2,1)= 0.20024D+01 E(PUHF)= -0.15233086815D+03 E(PMP2)= -0.15280280683D+03 ANorm= 0.1091965622D+01 E2 = -0.4735466342D+00 EUMP2 = -0.15280068523655D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 MinRaf= 0 MaxRaf= 2. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 7.52D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001316 -0.000000067 0.000003059 2 6 -0.000001316 0.000000067 -0.000003059 3 6 0.000003492 0.000001098 0.000007421 4 6 0.000003492 -0.000001098 -0.000007421 5 1 -0.000002176 -0.000000483 -0.000001920 6 1 -0.000002176 0.000000483 0.000001920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007421 RMS 0.000003131 Internal Forces: Max 0.000004416 RMS 0.000001819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 9 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 5 6 7 9 Trust test= 1.49D+00 RLast= 3.40D-04 DXMaxT set to 2.73D-01 Eigenvalues --- 0.00414 0.00505 0.02842 0.10840 0.16000 Eigenvalues --- 0.23079 0.29418 0.29981 0.34768 0.35560 Eigenvalues --- 0.36000 0.560571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.07787. Iteration 1 RMS(Cart)= 0.00004789 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61993 0.00000 0.00000 -0.00001 -0.00001 2.61992 R2 2.88510 0.00000 0.00000 0.00000 0.00000 2.88510 R3 2.88510 0.00000 0.00000 0.00000 0.00000 2.88510 R4 2.56307 0.00000 0.00000 -0.00001 -0.00001 2.56306 R5 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R6 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 A1 1.56094 0.00000 0.00000 0.00000 0.00000 1.56094 A2 1.56094 0.00000 0.00000 0.00000 0.00000 1.56094 A3 1.58065 0.00000 0.00000 0.00000 0.00000 1.58065 A4 1.58065 0.00000 0.00000 0.00000 0.00000 1.58065 A5 2.31577 0.00000 -0.00001 -0.00001 -0.00002 2.31575 A6 2.38677 0.00000 0.00001 0.00001 0.00002 2.38679 A7 2.31577 0.00000 -0.00001 -0.00001 -0.00002 2.31575 A8 2.38677 0.00000 0.00001 0.00001 0.00002 2.38679 D1 -0.00001 0.00000 0.00000 0.00006 0.00006 0.00005 D2 0.00001 0.00000 0.00000 -0.00007 -0.00007 -0.00006 D3 -3.14156 0.00000 0.00001 -0.00016 -0.00015 -3.14171 D4 0.00001 0.00000 0.00000 -0.00007 -0.00007 -0.00006 D5 -3.14156 0.00000 0.00001 -0.00016 -0.00015 -3.14171 D6 -0.00001 0.00000 0.00000 0.00007 0.00006 0.00006 D7 3.14156 0.00000 -0.00001 0.00016 0.00015 3.14171 D8 3.14156 0.00000 -0.00001 0.00016 0.00015 3.14171 D9 -0.00005 0.00000 -0.00001 0.00025 0.00024 0.00019 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000132 0.000060 NO RMS Displacement 0.000048 0.000040 NO Predicted change in Energy=-5.477148D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -0.879402 0.001761 -0.693199 2 6 -0.879402 -0.001761 0.693199 3 6 0.647253 0.001682 -0.678155 4 6 0.647253 -0.001682 0.678155 5 1 1.392940 0.003579 -1.470918 6 1 1.392940 -0.003579 1.470918 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386403 0.000000 3 C 1.526729 2.052145 0.000000 4 C 2.052145 1.526729 1.356314 0.000000 5 H 2.401747 3.137988 1.088359 2.274773 0.000000 6 H 3.137988 2.401747 2.274773 1.088359 2.941845 6 6 H 0.000000 Stoichiometry C4H2(3) Framework group C2[X(C4H2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -0.000042 0.693201 -0.879406 2 6 0.000042 -0.693201 -0.879406 3 6 0.000000 0.678157 0.647249 4 6 0.000000 -0.678157 0.647249 5 1 0.000069 1.470922 1.392936 6 1 -0.000069 -1.470922 1.392936 ---------------------------------------------------------- Rotational constants (GHZ): 18.7654957 15.6111204 8.5217932 Isotopes: C-12,C-12,C-12,C-12,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A symmetry. There are 32 symmetry adapted basis functions of B symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 64 basis functions 120 primitive gaussians 14 alpha electrons 12 beta electrons nuclear repulsion energy 84.7822901497 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.302D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) Virtual (A) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) Beta Orbitals: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) of initial guess= 2.0183 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. SCF Done: E(UHF) = -152.327139348 A.U. after 12 cycles Convg = 0.1917D-08 -V/T = 2.0014 S**2 = 2.0183 Annihilation of the first spin contaminant: S**2 before annihilation 2.0183, after 2.0001 Range of M.O.s used for correlation: 5 64 NBasis= 64 NAE= 14 NBE= 12 NFC= 4 NFV= 0 NROrb= 60 NOA= 10 NOB= 8 NVA= 50 NVB= 52 Disk-based method using N**3 memory for 10 occupieds at a time. Estimated scratch disk usage= 5002432 words. Actual scratch disk usage= 3768198 words. JobTyp=2 Pass 1: I= 5 to 14. (rs|ai) integrals will be sorted in core. Actual scratch disk usage= 3768198 words. JobTyp=3 Pass 1: I= 5 to 12. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2537374093D-01 E2= -0.6820424731D-01 alpha-beta T2 = 0.1423679171D+00 E2= -0.3500260978D+00 beta-beta T2 = 0.2464643251D-01 E2= -0.5531554229D-01 (S**2,0)= 0.20183D+01 (S**2,1)= 0.20024D+01 E(PUHF)= -0.15233086889D+03 E(PMP2)= -0.15280280683D+03 ANorm= 0.1091965242D+01 E2 = -0.4735458874D+00 EUMP2 = -0.15280068523577D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 MinRaf= 0 MaxRaf= 2. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 1.64D-15 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000403 -0.000000522 -0.000000012 2 6 -0.000000403 0.000000522 0.000000012 3 6 0.000001275 -0.000002695 0.000001704 4 6 0.000001275 0.000002695 -0.000001704 5 1 -0.000000872 0.000001491 -0.000000874 6 1 -0.000000872 -0.000001491 0.000000874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002695 RMS 0.000001332 Internal Forces: Max 0.000001275 RMS 0.000000640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 10 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 5 6 7 9 Trust test=-1.42D+00 RLast= 4.06D-04 DXMaxT set to 1.36D-01 Eigenvalues --- 0.00414 0.00506 0.02836 0.10334 0.16000 Eigenvalues --- 0.23079 0.29418 0.29965 0.34761 0.35560 Eigenvalues --- 0.36044 0.551821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of -0.91333. Iteration 1 RMS(Cart)= 0.00006247 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61992 0.00000 0.00001 -0.00001 0.00000 2.61992 R2 2.88510 0.00000 0.00000 0.00000 0.00000 2.88510 R3 2.88510 0.00000 0.00000 0.00000 0.00000 2.88510 R4 2.56306 0.00000 0.00001 -0.00001 0.00000 2.56306 R5 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R6 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 A1 1.56094 0.00000 0.00000 0.00000 0.00000 1.56094 A2 1.56094 0.00000 0.00000 0.00000 0.00000 1.56094 A3 1.58065 0.00000 0.00000 0.00000 0.00000 1.58065 A4 1.58065 0.00000 0.00000 0.00000 0.00000 1.58065 A5 2.31575 0.00000 0.00002 -0.00003 -0.00001 2.31574 A6 2.38679 0.00000 -0.00002 0.00003 0.00001 2.38680 A7 2.31575 0.00000 0.00002 -0.00003 -0.00001 2.31574 A8 2.38679 0.00000 -0.00002 0.00003 0.00001 2.38680 D1 0.00005 0.00000 -0.00006 -0.00003 -0.00009 -0.00003 D2 -0.00006 0.00000 0.00006 0.00004 0.00010 0.00004 D3 -3.14171 0.00000 0.00014 0.00006 0.00019 -3.14152 D4 -0.00006 0.00000 0.00006 0.00004 0.00010 0.00004 D5 -3.14171 0.00000 0.00014 0.00006 0.00019 -3.14152 D6 0.00006 0.00000 -0.00006 -0.00003 -0.00009 -0.00004 D7 3.14171 0.00000 -0.00014 -0.00005 -0.00019 3.14152 D8 3.14171 0.00000 -0.00014 -0.00005 -0.00019 3.14152 D9 0.00019 0.00000 -0.00022 -0.00007 -0.00029 -0.00010 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000177 0.000060 NO RMS Displacement 0.000062 0.000040 NO Predicted change in Energy=-6.910857D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -0.879403 0.001668 -0.693200 2 6 -0.879403 -0.001668 0.693200 3 6 0.647253 0.001658 -0.678155 4 6 0.647253 -0.001658 0.678155 5 1 1.392930 0.003635 -1.470926 6 1 1.392930 -0.003635 1.470926 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386403 0.000000 3 C 1.526730 2.052146 0.000000 4 C 2.052146 1.526730 1.356314 0.000000 5 H 2.401741 3.137988 1.088359 2.274777 0.000000 6 H 3.137988 2.401741 2.274777 1.088359 2.941861 6 6 H 0.000000 Stoichiometry C4H2(3) Framework group C2[X(C4H2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000027 0.693202 -0.879405 2 6 -0.000027 -0.693202 -0.879405 3 6 0.000000 0.678157 0.647250 4 6 0.000000 -0.678157 0.647250 5 1 -0.000039 1.470930 1.392928 6 1 0.000039 -1.470930 1.392928 ---------------------------------------------------------- Rotational constants (GHZ): 18.7654619 15.6111364 8.5217910 Isotopes: C-12,C-12,C-12,C-12,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A symmetry. There are 32 symmetry adapted basis functions of B symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 64 basis functions 120 primitive gaussians 14 alpha electrons 12 beta electrons nuclear repulsion energy 84.7822787609 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.302D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) Virtual (A) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) Beta Orbitals: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) of initial guess= 2.0183 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. SCF Done: E(UHF) = -152.327139390 A.U. after 12 cycles Convg = 0.2301D-08 -V/T = 2.0014 S**2 = 2.0183 Annihilation of the first spin contaminant: S**2 before annihilation 2.0183, after 2.0001 Range of M.O.s used for correlation: 5 64 NBasis= 64 NAE= 14 NBE= 12 NFC= 4 NFV= 0 NROrb= 60 NOA= 10 NOB= 8 NVA= 50 NVB= 52 Disk-based method using N**3 memory for 10 occupieds at a time. Estimated scratch disk usage= 5002432 words. Actual scratch disk usage= 3768198 words. JobTyp=2 Pass 1: I= 5 to 14. (rs|ai) integrals will be sorted in core. Actual scratch disk usage= 3768198 words. JobTyp=3 Pass 1: I= 5 to 12. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2537374359D-01 E2= -0.6820424563D-01 alpha-beta T2 = 0.1423678919D+00 E2= -0.3500260743D+00 beta-beta T2 = 0.2464642389D-01 E2= -0.5531552541D-01 (S**2,0)= 0.20183D+01 (S**2,1)= 0.20024D+01 E(PUHF)= -0.15233086894D+03 E(PMP2)= -0.15280280683D+03 ANorm= 0.1091965228D+01 E2 = -0.4735458453D+00 EUMP2 = -0.15280068523563D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 MinRaf= 0 MaxRaf= 2. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 9.27D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000280 0.000000416 0.000000425 2 6 -0.000000280 -0.000000416 -0.000000425 3 6 0.000000411 0.000001267 0.000000541 4 6 0.000000411 -0.000001267 -0.000000541 5 1 -0.000000132 -0.000000784 -0.000000087 6 1 -0.000000132 0.000000784 0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001267 RMS 0.000000591 Internal Forces: Max 0.000000505 RMS 0.000000242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 11 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 5 6 7 9 Trust test=-1.33D+00 RLast= 1.28D-04 DXMaxT set to 6.82D-02 Eigenvalues --- 0.00414 0.00507 0.02834 0.10122 0.16000 Eigenvalues --- 0.23079 0.29418 0.29953 0.34740 0.35560 Eigenvalues --- 0.36085 0.548201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of -0.94005. Iteration 1 RMS(Cart)= 0.00008253 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61992 0.00000 0.00001 -0.00001 0.00000 2.61992 R2 2.88510 0.00000 0.00000 0.00000 0.00000 2.88510 R3 2.88510 0.00000 0.00000 0.00000 0.00000 2.88510 R4 2.56306 0.00000 0.00001 -0.00001 0.00000 2.56306 R5 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R6 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 A1 1.56094 0.00000 0.00000 0.00000 0.00000 1.56094 A2 1.56094 0.00000 0.00000 0.00000 0.00000 1.56094 A3 1.58065 0.00000 0.00000 0.00000 0.00000 1.58065 A4 1.58065 0.00000 0.00000 0.00000 0.00000 1.58065 A5 2.31574 0.00000 0.00003 -0.00002 0.00001 2.31575 A6 2.38680 0.00000 -0.00003 0.00002 -0.00001 2.38679 A7 2.31574 0.00000 0.00003 -0.00002 0.00001 2.31575 A8 2.38680 0.00000 -0.00003 0.00002 -0.00001 2.38679 D1 -0.00003 0.00000 0.00002 0.00010 0.00012 0.00009 D2 0.00004 0.00000 -0.00003 -0.00011 -0.00014 -0.00010 D3 -3.14152 0.00000 -0.00004 -0.00021 -0.00025 -3.14177 D4 0.00004 0.00000 -0.00003 -0.00011 -0.00014 -0.00010 D5 -3.14152 0.00000 -0.00004 -0.00021 -0.00025 -3.14177 D6 -0.00004 0.00000 0.00003 0.00010 0.00013 0.00009 D7 3.14152 0.00000 0.00004 0.00021 0.00024 3.14177 D8 3.14152 0.00000 0.00004 0.00021 0.00024 3.14177 D9 -0.00010 0.00000 0.00005 0.00031 0.00036 0.00026 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000237 0.000060 NO RMS Displacement 0.000083 0.000040 NO Predicted change in Energy=-1.128807D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -0.879407 0.001793 -0.693199 2 6 -0.879407 -0.001793 0.693199 3 6 0.647248 0.001686 -0.678155 4 6 0.647248 -0.001686 0.678155 5 1 1.392933 0.003562 -1.470920 6 1 1.392933 -0.003562 1.470920 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386403 0.000000 3 C 1.526729 2.052145 0.000000 4 C 2.052145 1.526729 1.356314 0.000000 5 H 2.401745 3.137988 1.088359 2.274774 0.000000 6 H 3.137988 2.401745 2.274774 1.088359 2.941848 6 6 H 0.000000 Stoichiometry C4H2(3) Framework group C2[X(C4H2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -0.000069 0.693201 -0.879405 2 6 0.000069 -0.693201 -0.879405 3 6 0.000000 0.678157 0.647250 4 6 0.000000 -0.678157 0.647250 5 1 0.000096 1.470924 1.392934 6 1 -0.000096 -1.470924 1.392934 ---------------------------------------------------------- Rotational constants (GHZ): 18.7654882 15.6111316 8.5217950 Isotopes: C-12,C-12,C-12,C-12,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A symmetry. There are 32 symmetry adapted basis functions of B symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 64 basis functions 120 primitive gaussians 14 alpha electrons 12 beta electrons nuclear repulsion energy 84.7822979263 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.302D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) Virtual (A) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) Beta Orbitals: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) of initial guess= 2.0183 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. SCF Done: E(UHF) = -152.327139359 A.U. after 12 cycles Convg = 0.1148D-08 -V/T = 2.0014 S**2 = 2.0183 Annihilation of the first spin contaminant: S**2 before annihilation 2.0183, after 2.0001 Range of M.O.s used for correlation: 5 64 NBasis= 64 NAE= 14 NBE= 12 NFC= 4 NFV= 0 NROrb= 60 NOA= 10 NOB= 8 NVA= 50 NVB= 52 Disk-based method using N**3 memory for 10 occupieds at a time. Estimated scratch disk usage= 5002432 words. Actual scratch disk usage= 3768198 words. JobTyp=2 Pass 1: I= 5 to 14. (rs|ai) integrals will be sorted in core. Actual scratch disk usage= 3768198 words. JobTyp=3 Pass 1: I= 5 to 12. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2537374012D-01 E2= -0.6820424836D-01 alpha-beta T2 = 0.1423678979D+00 E2= -0.3500260868D+00 beta-beta T2 = 0.2464642935D-01 E2= -0.5531554142D-01 (S**2,0)= 0.20183D+01 (S**2,1)= 0.20024D+01 E(PUHF)= -0.15233086890D+03 E(PMP2)= -0.15280280683D+03 ANorm= 0.1091965232D+01 E2 = -0.4735458766D+00 EUMP2 = -0.15280068523533D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 MinRaf= 0 MaxRaf= 2. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 7.18D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000593 -0.000001200 0.000000003 2 6 -0.000000593 0.000001200 -0.000000003 3 6 0.000001217 -0.000002825 0.000001642 4 6 0.000001217 0.000002825 -0.000001642 5 1 -0.000000624 0.000001871 -0.000000775 6 1 -0.000000624 -0.000001871 0.000000775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002825 RMS 0.000001431 Internal Forces: Max 0.000001140 RMS 0.000000647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 12 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 5 6 7 9 Trust test=-1.08D+00 RLast= 5.54D-04 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00414 0.00508 0.02834 0.10027 0.16000 Eigenvalues --- 0.23079 0.29418 0.29940 0.34721 0.35560 Eigenvalues --- 0.36122 0.546601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of -0.92506. Iteration 1 RMS(Cart)= 0.00007842 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61992 0.00000 0.00001 -0.00001 0.00000 2.61992 R2 2.88510 0.00000 0.00000 0.00000 0.00000 2.88510 R3 2.88510 0.00000 0.00000 0.00000 0.00000 2.88510 R4 2.56306 0.00000 0.00001 -0.00001 0.00000 2.56306 R5 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R6 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 A1 1.56094 0.00000 0.00000 0.00000 0.00000 1.56094 A2 1.56094 0.00000 0.00000 0.00000 0.00000 1.56094 A3 1.58065 0.00000 0.00000 0.00000 0.00000 1.58065 A4 1.58065 0.00000 0.00000 0.00000 0.00000 1.58065 A5 2.31575 0.00000 0.00002 -0.00003 -0.00001 2.31574 A6 2.38679 0.00000 -0.00002 0.00003 0.00001 2.38680 A7 2.31575 0.00000 0.00002 -0.00003 -0.00001 2.31574 A8 2.38679 0.00000 -0.00002 0.00003 0.00001 2.38680 D1 0.00009 0.00000 -0.00009 -0.00003 -0.00012 -0.00003 D2 -0.00010 0.00000 0.00010 0.00003 0.00013 0.00003 D3 -3.14177 0.00000 0.00019 0.00004 0.00024 -3.14153 D4 -0.00010 0.00000 0.00010 0.00003 0.00013 0.00003 D5 -3.14177 0.00000 0.00019 0.00004 0.00024 -3.14153 D6 0.00009 0.00000 -0.00009 -0.00003 -0.00012 -0.00003 D7 3.14177 0.00000 -0.00019 -0.00004 -0.00023 3.14154 D8 3.14177 0.00000 -0.00019 -0.00004 -0.00023 3.14154 D9 0.00026 0.00000 -0.00028 -0.00006 -0.00034 -0.00008 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000226 0.000060 NO RMS Displacement 0.000078 0.000040 NO Predicted change in Energy=-1.017225D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -0.879403 0.001674 -0.693200 2 6 -0.879403 -0.001674 0.693200 3 6 0.647252 0.001660 -0.678155 4 6 0.647252 -0.001660 0.678155 5 1 1.392929 0.003631 -1.470927 6 1 1.392929 -0.003631 1.470927 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386403 0.000000 3 C 1.526730 2.052145 0.000000 4 C 2.052145 1.526730 1.356314 0.000000 5 H 2.401741 3.137988 1.088359 2.274778 0.000000 6 H 3.137988 2.401741 2.274778 1.088359 2.941862 6 6 H 0.000000 Stoichiometry C4H2(3) Framework group C2[X(C4H2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000023 0.693202 -0.879405 2 6 -0.000023 -0.693202 -0.879405 3 6 0.000000 0.678157 0.647251 4 6 0.000000 -0.678157 0.647251 5 1 -0.000031 1.470931 1.392928 6 1 0.000031 -1.470931 1.392928 ---------------------------------------------------------- Rotational constants (GHZ): 18.7654638 15.6111363 8.5217913 Isotopes: C-12,C-12,C-12,C-12,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A symmetry. There are 32 symmetry adapted basis functions of B symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 64 basis functions 120 primitive gaussians 14 alpha electrons 12 beta electrons nuclear repulsion energy 84.7822813148 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.302D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) Virtual (A) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) Beta Orbitals: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) of initial guess= 2.0183 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. SCF Done: E(UHF) = -152.327139427 A.U. after 12 cycles Convg = 0.2032D-08 -V/T = 2.0014 S**2 = 2.0183 Annihilation of the first spin contaminant: S**2 before annihilation 2.0183, after 2.0001 Range of M.O.s used for correlation: 5 64 NBasis= 64 NAE= 14 NBE= 12 NFC= 4 NFV= 0 NROrb= 60 NOA= 10 NOB= 8 NVA= 50 NVB= 52 Disk-based method using N**3 memory for 10 occupieds at a time. Estimated scratch disk usage= 5002432 words. Actual scratch disk usage= 3768198 words. JobTyp=2 Pass 1: I= 5 to 14. (rs|ai) integrals will be sorted in core. Actual scratch disk usage= 3768198 words. JobTyp=3 Pass 1: I= 5 to 12. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2537373944D-01 E2= -0.6820424118D-01 alpha-beta T2 = 0.1423678614D+00 E2= -0.3500260485D+00 beta-beta T2 = 0.2464641803D-01 E2= -0.5531551894D-01 (S**2,0)= 0.20183D+01 (S**2,1)= 0.20024D+01 E(PUHF)= -0.15233086897D+03 E(PMP2)= -0.15280280683D+03 ANorm= 0.1091965210D+01 E2 = -0.4735458086D+00 EUMP2 = -0.15280068523589D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 MinRaf= 0 MaxRaf= 2. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.57D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000225 0.000000373 0.000000279 2 6 -0.000000225 -0.000000373 -0.000000279 3 6 0.000000306 0.000000934 0.000000198 4 6 0.000000306 -0.000000934 -0.000000198 5 1 -0.000000081 -0.000000611 0.000000001 6 1 -0.000000081 0.000000611 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000934 RMS 0.000000428 Internal Forces: Max 0.000000376 RMS 0.000000173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 13 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 5 6 7 9 Trust test=-6.49D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00414 0.00508 0.02834 0.09981 0.16000 Eigenvalues --- 0.23079 0.29418 0.29925 0.34703 0.35560 Eigenvalues --- 0.36157 0.545851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of -0.91792. Iteration 1 RMS(Cart)= 0.00009065 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61992 0.00000 0.00001 -0.00001 0.00000 2.61992 R2 2.88510 0.00000 0.00000 0.00000 0.00000 2.88510 R3 2.88510 0.00000 0.00000 0.00000 0.00000 2.88510 R4 2.56306 0.00000 0.00001 -0.00001 0.00000 2.56306 R5 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R6 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 A1 1.56094 0.00000 0.00000 0.00000 0.00000 1.56094 A2 1.56094 0.00000 0.00000 0.00000 0.00000 1.56094 A3 1.58065 0.00000 0.00000 0.00000 0.00000 1.58065 A4 1.58065 0.00000 0.00000 0.00000 0.00000 1.58065 A5 2.31574 0.00000 0.00003 -0.00001 0.00001 2.31575 A6 2.38680 0.00000 -0.00003 0.00001 -0.00001 2.38678 A7 2.31574 0.00000 0.00003 -0.00001 0.00001 2.31575 A8 2.38680 0.00000 -0.00003 0.00001 -0.00001 2.38678 D1 -0.00003 0.00000 0.00002 0.00012 0.00014 0.00011 D2 0.00003 0.00000 -0.00002 -0.00013 -0.00016 -0.00012 D3 -3.14153 0.00000 -0.00003 -0.00024 -0.00027 -3.14180 D4 0.00003 0.00000 -0.00002 -0.00013 -0.00016 -0.00012 D5 -3.14153 0.00000 -0.00003 -0.00024 -0.00027 -3.14180 D6 -0.00003 0.00000 0.00002 0.00012 0.00014 0.00011 D7 3.14154 0.00000 0.00002 0.00024 0.00026 3.14180 D8 3.14154 0.00000 0.00002 0.00024 0.00026 3.14180 D9 -0.00008 0.00000 0.00003 0.00035 0.00038 0.00030 Item Value Threshold Converged? Maximum Force 0.000000 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000262 0.000060 NO RMS Displacement 0.000091 0.000040 NO Predicted change in Energy=-1.347808D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -0.879408 0.001812 -0.693199 2 6 -0.879408 -0.001812 0.693199 3 6 0.647246 0.001689 -0.678155 4 6 0.647246 -0.001689 0.678155 5 1 1.392935 0.003552 -1.470916 6 1 1.392935 -0.003552 1.470916 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386403 0.000000 3 C 1.526728 2.052145 0.000000 4 C 2.052145 1.526728 1.356314 0.000000 5 H 2.401747 3.137988 1.088359 2.274772 0.000000 6 H 3.137988 2.401747 2.274772 1.088359 2.941841 6 6 H 0.000000 Stoichiometry C4H2(3) Framework group C2[X(C4H2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -0.000086 0.693201 -0.879405 2 6 0.000086 -0.693201 -0.879405 3 6 0.000000 0.678157 0.647249 4 6 0.000000 -0.678157 0.647249 5 1 0.000112 1.470921 1.392938 6 1 -0.000112 -1.470921 1.392938 ---------------------------------------------------------- Rotational constants (GHZ): 18.7655021 15.6111277 8.5217967 Isotopes: C-12,C-12,C-12,C-12,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A symmetry. There are 32 symmetry adapted basis functions of B symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 64 basis functions 120 primitive gaussians 14 alpha electrons 12 beta electrons nuclear repulsion energy 84.7823059283 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.302D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) Virtual (A) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) Beta Orbitals: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) of initial guess= 2.0183 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. SCF Done: E(UHF) = -152.327139334 A.U. after 12 cycles Convg = 0.2694D-08 -V/T = 2.0014 S**2 = 2.0183 Annihilation of the first spin contaminant: S**2 before annihilation 2.0183, after 2.0001 Range of M.O.s used for correlation: 5 64 NBasis= 64 NAE= 14 NBE= 12 NFC= 4 NFV= 0 NROrb= 60 NOA= 10 NOB= 8 NVA= 50 NVB= 52 Disk-based method using N**3 memory for 10 occupieds at a time. Estimated scratch disk usage= 5002432 words. Actual scratch disk usage= 3768198 words. JobTyp=2 Pass 1: I= 5 to 14. (rs|ai) integrals will be sorted in core. Actual scratch disk usage= 3768198 words. JobTyp=3 Pass 1: I= 5 to 12. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2537373932D-01 E2= -0.6820425045D-01 alpha-beta T2 = 0.1423679098D+00 E2= -0.3500260998D+00 beta-beta T2 = 0.2464643360D-01 E2= -0.5531555073D-01 (S**2,0)= 0.20183D+01 (S**2,1)= 0.20024D+01 E(PUHF)= -0.15233086888D+03 E(PMP2)= -0.15280280683D+03 ANorm= 0.1091965239D+01 E2 = -0.4735459010D+00 EUMP2 = -0.15280068523493D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 MinRaf= 0 MaxRaf= 2. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 1.88D-15 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000728 -0.000001590 -0.000000158 2 6 -0.000000728 0.000001590 0.000000158 3 6 0.000001657 -0.000002949 0.000002208 4 6 0.000001657 0.000002949 -0.000002208 5 1 -0.000000929 0.000002113 -0.000001134 6 1 -0.000000929 -0.000002113 0.000001134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002949 RMS 0.000001700 Internal Forces: Max 0.000001509 RMS 0.000000855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 14 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 5 6 7 9 Trust test=-1.20D+00 RLast= 6.43D-04 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00414 0.00508 0.02834 0.09958 0.16000 Eigenvalues --- 0.23079 0.29418 0.29907 0.34686 0.35560 Eigenvalues --- 0.36188 0.545481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of -0.94240. Iteration 1 RMS(Cart)= 0.00008726 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61992 0.00000 0.00001 -0.00001 0.00000 2.61992 R2 2.88510 0.00000 0.00000 0.00001 0.00000 2.88510 R3 2.88510 0.00000 0.00000 0.00001 0.00000 2.88510 R4 2.56306 0.00000 0.00001 -0.00001 0.00000 2.56306 R5 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R6 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 A1 1.56094 0.00000 0.00000 0.00000 0.00000 1.56094 A2 1.56094 0.00000 0.00000 0.00000 0.00000 1.56094 A3 1.58065 0.00000 0.00000 0.00000 0.00000 1.58065 A4 1.58065 0.00000 0.00000 0.00000 0.00000 1.58065 A5 2.31575 0.00000 0.00001 -0.00003 -0.00002 2.31574 A6 2.38678 0.00000 -0.00001 0.00003 0.00001 2.38680 A7 2.31575 0.00000 0.00001 -0.00003 -0.00002 2.31574 A8 2.38678 0.00000 -0.00001 0.00003 0.00001 2.38680 D1 0.00011 0.00000 -0.00011 -0.00002 -0.00013 -0.00002 D2 -0.00012 0.00000 0.00013 0.00003 0.00015 0.00003 D3 -3.14180 0.00000 0.00023 0.00003 0.00026 -3.14155 D4 -0.00012 0.00000 0.00013 0.00003 0.00015 0.00003 D5 -3.14180 0.00000 0.00023 0.00003 0.00026 -3.14155 D6 0.00011 0.00000 -0.00011 -0.00002 -0.00014 -0.00002 D7 3.14180 0.00000 -0.00022 -0.00003 -0.00025 3.14155 D8 3.14180 0.00000 -0.00022 -0.00003 -0.00025 3.14155 D9 0.00030 0.00000 -0.00033 -0.00004 -0.00037 -0.00007 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000252 0.000060 NO RMS Displacement 0.000087 0.000040 NO Predicted change in Energy=-1.249076D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -0.879402 0.001679 -0.693199 2 6 -0.879402 -0.001679 0.693199 3 6 0.647253 0.001661 -0.678155 4 6 0.647253 -0.001661 0.678155 5 1 1.392930 0.003628 -1.470927 6 1 1.392930 -0.003628 1.470927 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386403 0.000000 3 C 1.526730 2.052145 0.000000 4 C 2.052145 1.526730 1.356314 0.000000 5 H 2.401741 3.137988 1.088359 2.274778 0.000000 6 H 3.137988 2.401741 2.274778 1.088359 2.941863 6 6 H 0.000000 Stoichiometry C4H2(3) Framework group C2[X(C4H2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000019 0.693202 -0.879405 2 6 -0.000019 -0.693202 -0.879405 3 6 0.000000 0.678157 0.647251 4 6 0.000000 -0.678157 0.647251 5 1 -0.000025 1.470931 1.392927 6 1 0.000025 -1.470931 1.392927 ---------------------------------------------------------- Rotational constants (GHZ): 18.7654643 15.6111361 8.5217914 Isotopes: C-12,C-12,C-12,C-12,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A symmetry. There are 32 symmetry adapted basis functions of B symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 64 basis functions 120 primitive gaussians 14 alpha electrons 12 beta electrons nuclear repulsion energy 84.7822817690 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.302D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) Virtual (A) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) Beta Orbitals: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) of initial guess= 2.0183 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. SCF Done: E(UHF) = -152.327139436 A.U. after 12 cycles Convg = 0.2876D-08 -V/T = 2.0014 S**2 = 2.0183 Annihilation of the first spin contaminant: S**2 before annihilation 2.0183, after 2.0001 Range of M.O.s used for correlation: 5 64 NBasis= 64 NAE= 14 NBE= 12 NFC= 4 NFV= 0 NROrb= 60 NOA= 10 NOB= 8 NVA= 50 NVB= 52 Disk-based method using N**3 memory for 10 occupieds at a time. Estimated scratch disk usage= 5002432 words. Actual scratch disk usage= 3768198 words. JobTyp=2 Pass 1: I= 5 to 14. (rs|ai) integrals will be sorted in core. Actual scratch disk usage= 3768198 words. JobTyp=3 Pass 1: I= 5 to 12. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2537373848D-01 E2= -0.6820424012D-01 alpha-beta T2 = 0.1423678544D+00 E2= -0.3500260427D+00 beta-beta T2 = 0.2464641673D-01 E2= -0.5531551747D-01 (S**2,0)= 0.20183D+01 (S**2,1)= 0.20024D+01 E(PUHF)= -0.15233086898D+03 E(PMP2)= -0.15280280683D+03 ANorm= 0.1091965205D+01 E2 = -0.4735458003D+00 EUMP2 = -0.15280068523579D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 MinRaf= 0 MaxRaf= 2. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 7.06D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000207 0.000000320 0.000000238 2 6 -0.000000207 -0.000000320 -0.000000238 3 6 0.000000283 0.000000718 0.000000121 4 6 0.000000283 -0.000000718 -0.000000121 5 1 -0.000000076 -0.000000486 0.000000023 6 1 -0.000000076 0.000000486 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000718 RMS 0.000000342 Internal Forces: Max 0.000000291 RMS 0.000000144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 15 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 5 6 7 9 Trust test=-6.15D-01 RLast= 8.10D-05 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00414 0.00508 0.02835 0.09945 0.16000 Eigenvalues --- 0.23079 0.29418 0.29889 0.34670 0.35560 Eigenvalues --- 0.36219 0.545271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of -0.92580. Iteration 1 RMS(Cart)= 0.00009028 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61992 0.00000 0.00001 -0.00001 0.00000 2.61992 R2 2.88510 0.00000 0.00000 0.00000 0.00000 2.88510 R3 2.88510 0.00000 0.00000 0.00000 0.00000 2.88510 R4 2.56306 0.00000 0.00001 -0.00001 0.00000 2.56306 R5 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R6 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 A1 1.56094 0.00000 0.00000 0.00000 0.00000 1.56094 A2 1.56094 0.00000 0.00000 0.00000 0.00000 1.56094 A3 1.58065 0.00000 0.00000 0.00000 0.00000 1.58065 A4 1.58065 0.00000 0.00000 0.00000 0.00000 1.58065 A5 2.31574 0.00000 0.00003 -0.00001 0.00002 2.31576 A6 2.38680 0.00000 -0.00003 0.00001 -0.00002 2.38678 A7 2.31574 0.00000 0.00003 -0.00001 0.00002 2.31576 A8 2.38680 0.00000 -0.00003 0.00001 -0.00002 2.38678 D1 -0.00002 0.00000 0.00001 0.00013 0.00014 0.00012 D2 0.00003 0.00000 -0.00002 -0.00014 -0.00016 -0.00013 D3 -3.14155 0.00000 -0.00002 -0.00025 -0.00026 -3.14181 D4 0.00003 0.00000 -0.00002 -0.00014 -0.00016 -0.00013 D5 -3.14155 0.00000 -0.00002 -0.00025 -0.00026 -3.14181 D6 -0.00002 0.00000 0.00001 0.00013 0.00014 0.00012 D7 3.14155 0.00000 0.00002 0.00024 0.00025 3.14180 D8 3.14155 0.00000 0.00002 0.00024 0.00025 3.14180 D9 -0.00007 0.00000 0.00002 0.00035 0.00037 0.00030 Item Value Threshold Converged? Maximum Force 0.000000 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000261 0.000060 NO RMS Displacement 0.000090 0.000040 NO Predicted change in Energy=-1.339917D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -0.879410 0.001817 -0.693199 2 6 -0.879410 -0.001817 0.693199 3 6 0.647244 0.001688 -0.678155 4 6 0.647244 -0.001688 0.678155 5 1 1.392938 0.003550 -1.470911 6 1 1.392938 -0.003550 1.470911 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386403 0.000000 3 C 1.526728 2.052145 0.000000 4 C 2.052145 1.526728 1.356315 0.000000 5 H 2.401750 3.137988 1.088359 2.274769 0.000000 6 H 3.137988 2.401750 2.274769 1.088359 2.941831 6 6 H 0.000000 Stoichiometry C4H2(3) Framework group C2[X(C4H2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -0.000092 0.693201 -0.879406 2 6 0.000092 -0.693201 -0.879406 3 6 0.000000 0.678157 0.647248 4 6 0.000000 -0.678157 0.647248 5 1 0.000111 1.470916 1.392942 6 1 -0.000111 -1.470916 1.392942 ---------------------------------------------------------- Rotational constants (GHZ): 18.7655185 15.6111203 8.5217979 Isotopes: C-12,C-12,C-12,C-12,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A symmetry. There are 32 symmetry adapted basis functions of B symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 64 basis functions 120 primitive gaussians 14 alpha electrons 12 beta electrons nuclear repulsion energy 84.7823111086 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.302D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) Virtual (A) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) Beta Orbitals: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) of initial guess= 2.0183 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. SCF Done: E(UHF) = -152.327139277 A.U. after 12 cycles Convg = 0.3648D-08 -V/T = 2.0014 S**2 = 2.0183 Annihilation of the first spin contaminant: S**2 before annihilation 2.0183, after 2.0001 Range of M.O.s used for correlation: 5 64 NBasis= 64 NAE= 14 NBE= 12 NFC= 4 NFV= 0 NROrb= 60 NOA= 10 NOB= 8 NVA= 50 NVB= 52 Disk-based method using N**3 memory for 10 occupieds at a time. Estimated scratch disk usage= 5002432 words. Actual scratch disk usage= 3768198 words. JobTyp=2 Pass 1: I= 5 to 14. (rs|ai) integrals will be sorted in core. Actual scratch disk usage= 3768198 words. JobTyp=3 Pass 1: I= 5 to 12. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2537374146D-01 E2= -0.6820425566D-01 alpha-beta T2 = 0.1423679493D+00 E2= -0.3500261356D+00 beta-beta T2 = 0.2464644329D-01 E2= -0.5531556611D-01 (S**2,0)= 0.20183D+01 (S**2,1)= 0.20024D+01 E(PUHF)= -0.15233086882D+03 E(PMP2)= -0.15280280683D+03 ANorm= 0.1091965262D+01 E2 = -0.4735459574D+00 EUMP2 = -0.15280068523479D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 MinRaf= 0 MaxRaf= 2. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 1.86D-15 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000870 -0.000001863 -0.000000281 2 6 -0.000000870 0.000001863 0.000000281 3 6 0.000002265 -0.000002368 0.000003115 4 6 0.000002265 0.000002368 -0.000003115 5 1 -0.000001395 0.000001974 -0.000001610 6 1 -0.000001395 -0.000001974 0.000001610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003115 RMS 0.000001920 Internal Forces: Max 0.000002199 RMS 0.000001110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 16 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 5 6 7 9 Trust test=-1.31D+00 RLast= 6.53D-04 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00414 0.00508 0.02835 0.09939 0.16000 Eigenvalues --- 0.23079 0.29418 0.29870 0.34655 0.35560 Eigenvalues --- 0.36248 0.545161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of -0.95563. Iteration 1 RMS(Cart)= 0.00008787 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61992 0.00000 0.00001 -0.00001 0.00000 2.61992 R2 2.88510 0.00000 0.00000 0.00001 0.00000 2.88510 R3 2.88510 0.00000 0.00000 0.00001 0.00000 2.88510 R4 2.56306 0.00000 0.00001 -0.00001 0.00000 2.56306 R5 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R6 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 A1 1.56094 0.00000 0.00000 0.00000 0.00000 1.56094 A2 1.56094 0.00000 0.00000 0.00000 0.00000 1.56094 A3 1.58065 0.00000 0.00000 0.00000 0.00000 1.58065 A4 1.58065 0.00000 0.00000 0.00000 0.00000 1.58065 A5 2.31576 0.00000 0.00001 -0.00003 -0.00002 2.31574 A6 2.38678 0.00000 -0.00001 0.00003 0.00002 2.38680 A7 2.31576 0.00000 0.00001 -0.00003 -0.00002 2.31574 A8 2.38678 0.00000 -0.00001 0.00003 0.00002 2.38680 D1 0.00012 0.00000 -0.00012 -0.00002 -0.00014 -0.00002 D2 -0.00013 0.00000 0.00014 0.00002 0.00016 0.00002 D3 -3.14181 0.00000 0.00023 0.00002 0.00025 -3.14155 D4 -0.00013 0.00000 0.00014 0.00002 0.00016 0.00002 D5 -3.14181 0.00000 0.00023 0.00002 0.00025 -3.14155 D6 0.00012 0.00000 -0.00012 -0.00002 -0.00014 -0.00002 D7 3.14180 0.00000 -0.00023 -0.00002 -0.00025 3.14155 D8 3.14180 0.00000 -0.00023 -0.00002 -0.00025 3.14155 D9 0.00030 0.00000 -0.00033 -0.00002 -0.00035 -0.00006 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000254 0.000060 NO RMS Displacement 0.000088 0.000040 NO Predicted change in Energy=-1.270258D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -0.879401 0.001683 -0.693199 2 6 -0.879401 -0.001683 0.693199 3 6 0.647255 0.001662 -0.678155 4 6 0.647255 -0.001662 0.678155 5 1 1.392932 0.003626 -1.470927 6 1 1.392932 -0.003626 1.470927 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386403 0.000000 3 C 1.526730 2.052145 0.000000 4 C 2.052145 1.526730 1.356314 0.000000 5 H 2.401741 3.137988 1.088359 2.274778 0.000000 6 H 3.137988 2.401741 2.274778 1.088359 2.941863 6 6 H 0.000000 Stoichiometry C4H2(3) Framework group C2[X(C4H2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000016 0.693202 -0.879405 2 6 -0.000016 -0.693202 -0.879405 3 6 0.000000 0.678157 0.647251 4 6 0.000000 -0.678157 0.647251 5 1 -0.000021 1.470931 1.392927 6 1 0.000021 -1.470931 1.392927 ---------------------------------------------------------- Rotational constants (GHZ): 18.7654647 15.6111361 8.5217915 Isotopes: C-12,C-12,C-12,C-12,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A symmetry. There are 32 symmetry adapted basis functions of B symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 64 basis functions 120 primitive gaussians 14 alpha electrons 12 beta electrons nuclear repulsion energy 84.7822822117 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.302D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) Virtual (A) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) Beta Orbitals: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) of initial guess= 2.0183 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. SCF Done: E(UHF) = -152.327139438 A.U. after 12 cycles Convg = 0.3607D-08 -V/T = 2.0014 S**2 = 2.0183 Annihilation of the first spin contaminant: S**2 before annihilation 2.0183, after 2.0001 Range of M.O.s used for correlation: 5 64 NBasis= 64 NAE= 14 NBE= 12 NFC= 4 NFV= 0 NROrb= 60 NOA= 10 NOB= 8 NVA= 50 NVB= 52 Disk-based method using N**3 memory for 10 occupieds at a time. Estimated scratch disk usage= 5002432 words. Actual scratch disk usage= 3768198 words. JobTyp=2 Pass 1: I= 5 to 14. (rs|ai) integrals will be sorted in core. Actual scratch disk usage= 3768198 words. JobTyp=3 Pass 1: I= 5 to 12. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2537373810D-01 E2= -0.6820423979D-01 alpha-beta T2 = 0.1423678519D+00 E2= -0.3500260406D+00 beta-beta T2 = 0.2464641630D-01 E2= -0.5531551711D-01 (S**2,0)= 0.20183D+01 (S**2,1)= 0.20024D+01 E(PUHF)= -0.15233086898D+03 E(PMP2)= -0.15280280683D+03 ANorm= 0.1091965204D+01 E2 = -0.4735457975D+00 EUMP2 = -0.15280068523599D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 MinRaf= 0 MaxRaf= 2. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 8.19D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000205 0.000000284 0.000000221 2 6 -0.000000205 -0.000000284 -0.000000221 3 6 0.000000282 0.000000559 0.000000102 4 6 0.000000282 -0.000000559 -0.000000102 5 1 -0.000000077 -0.000000396 0.000000025 6 1 -0.000000077 0.000000396 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000559 RMS 0.000000286 Internal Forces: Max 0.000000229 RMS 0.000000128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 17 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 5 6 7 9 Trust test=-4.41D-01 RLast= 7.08D-05 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00414 0.00508 0.02835 0.09935 0.16000 Eigenvalues --- 0.23079 0.29418 0.29851 0.34642 0.35560 Eigenvalues --- 0.36276 0.545091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of -0.90513. Iteration 1 RMS(Cart)= 0.00007276 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61992 0.00000 0.00001 -0.00001 0.00000 2.61992 R2 2.88510 0.00000 0.00000 0.00000 0.00000 2.88510 R3 2.88510 0.00000 0.00000 0.00000 0.00000 2.88510 R4 2.56306 0.00000 0.00001 -0.00001 0.00000 2.56306 R5 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R6 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 A1 1.56094 0.00000 0.00000 0.00000 0.00000 1.56094 A2 1.56094 0.00000 0.00000 0.00000 0.00000 1.56094 A3 1.58065 0.00000 0.00000 0.00000 0.00000 1.58065 A4 1.58065 0.00000 0.00000 0.00000 0.00000 1.58065 A5 2.31574 0.00000 0.00003 0.00000 0.00003 2.31576 A6 2.38680 0.00000 -0.00003 0.00000 -0.00003 2.38677 A7 2.31574 0.00000 0.00003 0.00000 0.00003 2.31576 A8 2.38680 0.00000 -0.00003 0.00000 -0.00003 2.38677 D1 -0.00002 0.00000 0.00001 0.00011 0.00012 0.00010 D2 0.00002 0.00000 -0.00001 -0.00012 -0.00013 -0.00011 D3 -3.14155 0.00000 -0.00001 -0.00019 -0.00020 -3.14176 D4 0.00002 0.00000 -0.00001 -0.00012 -0.00013 -0.00011 D5 -3.14155 0.00000 -0.00001 -0.00019 -0.00020 -3.14176 D6 -0.00002 0.00000 0.00001 0.00011 0.00012 0.00010 D7 3.14155 0.00000 0.00001 0.00019 0.00020 3.14175 D8 3.14155 0.00000 0.00001 0.00019 0.00020 3.14175 D9 -0.00006 0.00000 0.00001 0.00026 0.00027 0.00021 Item Value Threshold Converged? Maximum Force 0.000000 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000210 0.000060 NO RMS Displacement 0.000073 0.000040 NO Predicted change in Energy=-9.052547D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -0.879411 0.001794 -0.693199 2 6 -0.879411 -0.001794 0.693199 3 6 0.647243 0.001680 -0.678156 4 6 0.647243 -0.001680 0.678156 5 1 1.392941 0.003565 -1.470908 6 1 1.392941 -0.003565 1.470908 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386403 0.000000 3 C 1.526728 2.052145 0.000000 4 C 2.052145 1.526728 1.356315 0.000000 5 H 2.401753 3.137988 1.088359 2.274767 0.000000 6 H 3.137988 2.401753 2.274767 1.088359 2.941824 6 6 H 0.000000 Stoichiometry C4H2(3) Framework group C2[X(C4H2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -0.000076 0.693201 -0.879406 2 6 0.000076 -0.693201 -0.879406 3 6 0.000000 0.678158 0.647248 4 6 0.000000 -0.678158 0.647248 5 1 0.000080 1.470912 1.392946 6 1 -0.000080 -1.470912 1.392946 ---------------------------------------------------------- Rotational constants (GHZ): 18.7655293 15.6111122 8.5217977 Isotopes: C-12,C-12,C-12,C-12,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A symmetry. There are 32 symmetry adapted basis functions of B symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 64 basis functions 120 primitive gaussians 14 alpha electrons 12 beta electrons nuclear repulsion energy 84.7823098016 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.302D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) Virtual (A) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) Beta Orbitals: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) of initial guess= 2.0183 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. SCF Done: E(UHF) = -152.327139230 A.U. after 12 cycles Convg = 0.3553D-08 -V/T = 2.0014 S**2 = 2.0183 Annihilation of the first spin contaminant: S**2 before annihilation 2.0183, after 2.0001 Range of M.O.s used for correlation: 5 64 NBasis= 64 NAE= 14 NBE= 12 NFC= 4 NFV= 0 NROrb= 60 NOA= 10 NOB= 8 NVA= 50 NVB= 52 Disk-based method using N**3 memory for 10 occupieds at a time. Estimated scratch disk usage= 5002432 words. Actual scratch disk usage= 3768198 words. JobTyp=2 Pass 1: I= 5 to 14. (rs|ai) integrals will be sorted in core. Actual scratch disk usage= 3768198 words. JobTyp=3 Pass 1: I= 5 to 12. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2537374440D-01 E2= -0.6820425965D-01 alpha-beta T2 = 0.1423679886D+00 E2= -0.3500261685D+00 beta-beta T2 = 0.2464645174D-01 E2= -0.5531557698D-01 (S**2,0)= 0.20183D+01 (S**2,1)= 0.20024D+01 E(PUHF)= -0.15233086878D+03 E(PMP2)= -0.15280280683D+03 ANorm= 0.1091965286D+01 E2 = -0.4735460052D+00 EUMP2 = -0.15280068523500D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 MinRaf= 0 MaxRaf= 2. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 1.75D-15 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000895 -0.000001761 -0.000000334 2 6 -0.000000895 0.000001761 0.000000334 3 6 0.000002664 -0.000000886 0.000003779 4 6 0.000002664 0.000000886 -0.000003779 5 1 -0.000001769 0.000001243 -0.000001918 6 1 -0.000001769 -0.000001243 0.000001918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003779 RMS 0.000001959 Internal Forces: Max 0.000002699 RMS 0.000001260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 18 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 5 6 7 9 Trust test=-1.72D+00 RLast= 5.14D-04 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00414 0.00508 0.02835 0.09933 0.16000 Eigenvalues --- 0.23079 0.29418 0.29832 0.34628 0.35560 Eigenvalues --- 0.36305 0.545041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of -0.96783. Iteration 1 RMS(Cart)= 0.00007266 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61992 0.00000 0.00001 -0.00001 0.00000 2.61992 R2 2.88510 0.00000 0.00000 0.00001 0.00000 2.88510 R3 2.88510 0.00000 0.00000 0.00001 0.00000 2.88510 R4 2.56306 0.00000 0.00001 -0.00001 0.00000 2.56306 R5 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R6 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 A1 1.56094 0.00000 0.00000 0.00000 0.00000 1.56094 A2 1.56094 0.00000 0.00000 0.00000 0.00000 1.56094 A3 1.58065 0.00000 0.00000 0.00000 0.00000 1.58065 A4 1.58065 0.00000 0.00000 0.00000 0.00000 1.58065 A5 2.31576 0.00000 0.00000 -0.00003 -0.00003 2.31574 A6 2.38677 0.00000 0.00000 0.00003 0.00003 2.38680 A7 2.31576 0.00000 0.00000 -0.00003 -0.00003 2.31574 A8 2.38677 0.00000 0.00000 0.00003 0.00003 2.38680 D1 0.00010 0.00000 -0.00010 -0.00002 -0.00012 -0.00002 D2 -0.00011 0.00000 0.00012 0.00002 0.00013 0.00002 D3 -3.14176 0.00000 0.00019 0.00002 0.00020 -3.14155 D4 -0.00011 0.00000 0.00012 0.00002 0.00013 0.00002 D5 -3.14176 0.00000 0.00019 0.00002 0.00020 -3.14155 D6 0.00010 0.00000 -0.00011 -0.00002 -0.00012 -0.00002 D7 3.14175 0.00000 -0.00018 -0.00001 -0.00020 3.14155 D8 3.14175 0.00000 -0.00018 -0.00001 -0.00020 3.14155 D9 0.00021 0.00000 -0.00026 -0.00001 -0.00027 -0.00006 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000210 0.000060 NO RMS Displacement 0.000073 0.000040 NO Predicted change in Energy=-9.023526D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -0.879400 0.001683 -0.693199 2 6 -0.879400 -0.001683 0.693199 3 6 0.647256 0.001662 -0.678155 4 6 0.647256 -0.001662 0.678155 5 1 1.392933 0.003625 -1.470927 6 1 1.392933 -0.003625 1.470927 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386403 0.000000 3 C 1.526730 2.052145 0.000000 4 C 2.052145 1.526730 1.356314 0.000000 5 H 2.401741 3.137988 1.088359 2.274778 0.000000 6 H 3.137988 2.401741 2.274778 1.088359 2.941863 6 6 H 0.000000 Stoichiometry C4H2(3) Framework group C2[X(C4H2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000016 0.693202 -0.879405 2 6 -0.000016 -0.693202 -0.879405 3 6 0.000000 0.678157 0.647251 4 6 0.000000 -0.678157 0.647251 5 1 -0.000021 1.470931 1.392927 6 1 0.000021 -1.470931 1.392927 ---------------------------------------------------------- Rotational constants (GHZ): 18.7654649 15.6111361 8.5217915 Isotopes: C-12,C-12,C-12,C-12,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A symmetry. There are 32 symmetry adapted basis functions of B symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 64 basis functions 120 primitive gaussians 14 alpha electrons 12 beta electrons nuclear repulsion energy 84.7822823705 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.302D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) Virtual (A) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) Beta Orbitals: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) of initial guess= 2.0183 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. SCF Done: E(UHF) = -152.327139439 A.U. after 12 cycles Convg = 0.3555D-08 -V/T = 2.0014 S**2 = 2.0183 Annihilation of the first spin contaminant: S**2 before annihilation 2.0183, after 2.0001 Range of M.O.s used for correlation: 5 64 NBasis= 64 NAE= 14 NBE= 12 NFC= 4 NFV= 0 NROrb= 60 NOA= 10 NOB= 8 NVA= 50 NVB= 52 Disk-based method using N**3 memory for 10 occupieds at a time. Estimated scratch disk usage= 5002432 words. Actual scratch disk usage= 3768198 words. JobTyp=2 Pass 1: I= 5 to 14. (rs|ai) integrals will be sorted in core. Externally requested termination via Lnk1E in Link 906. Job cpu time: 1 days 3 hours 24 minutes 9.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 2 Scr= 1