Entering Link 1 = D:\G94W\l1.exe PID= 39. 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. --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 94, Revision E.1, 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, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, 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: x86-Win32-G94RevD.5 23-Nov-1996 24-Dec-1997 ********************************************* %chk=FOUR ---------------------------- #RHF/6-311+G(2d,p) B3LYP OPT ---------------------------- 1/14=-1,18=20,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5/2; 3/5=4,6=6,7=112,11=2,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,38=4,42=-5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1/3(1); 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1/1,2,3; 4/5=5,7=1,16=2/1; 5/5=2,38=4,42=-5/2; 7//1,2,3,16; 1/14=-1/3(-5); 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,39=1/1,3; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; --- HCN --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H C 1 R2 X 2 R3 1 A3 N 2 R4 3 A4 1 D4 0 Variables: R2 1.06568 R3 1. R4 1.14858 A3 90. A4 90. D4 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 1.0657 estimate D2E/DX2 ! ! R2 R(3,2) 1.1486 estimate D2E/DX2 ! ! A1 L(1,2,3) 180. estimate D2E/DX2 ! ! A2 L(1,2,3) 180. estimate D2E/DX2 ! ----------------------------------------------------------------------------- Trust Radius=3.00E-01 FncErr=1.00E-07 GrdErr=1.00E-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 .000000 .000000 .000000 2 6 .000000 .000000 1.065682 3 7 .000000 .000000 2.214261 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H .000000 2 C 1.065682 .000000 3 N 2.214261 1.148579 .000000 Stoichiometry CHN Framework group C*V[C*(HCN)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 .000000 .000000 -1.563851 2 6 .000000 .000000 -.498169 3 7 .000000 .000000 .650410 ---------------------------------------------------------- Rotational constants (GHZ): .0000000 44.8140816 44.8140816 Isotopes: H-1,C-12,N-14 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 30 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 13 symmetry adapted basis functions of B2 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. 60 basis functions 88 primitive gaussians 7 alpha electrons 7 beta electrons nuclear repulsion energy 24.0026577322 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 5.838E-04 Projected INDO Guess. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (SG) (PI) (PI) (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) Requested convergence on RMS density matrix=1.00E-08 within 64 cycles. Requested convergence on MAX density matrix=1.00E-06. Integral accuracy reduced to 1.0E-05 until final iterations. Initial convergence to 1.0E-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -93.4562448708 A.U. after 12 cycles Convg = .3231E-08 -V/T = 2.0039 S**2 = .0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -14.34341 -10.23076 -.93523 -.61795 -.39431 Alpha occ. eigenvalues -- -.37426 -.37426 Alpha virt. eigenvalues -- -.00986 -.00986 .00832 .02691 .06853 Alpha virt. eigenvalues -- .06853 .10924 .17249 .17853 .17853 Alpha virt. eigenvalues -- .23440 .35964 .51185 .51185 .56400 Alpha virt. eigenvalues -- .61538 .61538 .72118 .74887 .76495 Alpha virt. eigenvalues -- .76495 .84016 .84016 .90462 1.14638 Alpha virt. eigenvalues -- 1.15712 1.15712 1.48179 1.48179 1.64230 Alpha virt. eigenvalues -- 2.00437 2.07515 2.07515 2.56233 2.62811 Alpha virt. eigenvalues -- 2.74085 2.74085 3.18034 3.18034 3.20808 Alpha virt. eigenvalues -- 3.20808 3.31220 3.75098 3.95065 3.95065 Alpha virt. eigenvalues -- 4.56537 4.76681 4.76681 5.04945 5.04945 Alpha virt. eigenvalues -- 5.63719 24.13923 35.67088 Condensed to atoms (all electrons): 1 2 3 1 H .439845 .390887 -.007585 2 C .390887 4.973972 .618008 3 N -.007585 .618008 6.583562 Total atomic charges: 1 1 H .176852 2 C .017133 3 N -.193985 Sum of Mulliken charges= .00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H .000000 2 C .193985 3 N -.193985 Sum of Mulliken charges= .00000 Electronic spatial extent (au): = 49.5613 Charge= .0000 electrons Dipole moment (Debye): X= .0000 Y= .0000 Z= -3.0577 Tot= 3.0577 Quadrupole moment (Debye-Ang): XX= -11.8560 YY= -11.8560 ZZ= -9.8275 XY= .0000 XZ= .0000 YZ= .0000 Octapole moment (Debye-Ang**2): XXX= .0000 YYY= .0000 ZZZ= -7.6758 XYY= .0000 XXY= .0000 XXZ= -.3481 XZZ= .0000 YZZ= .0000 YYZ= -.3481 XYZ= .0000 Hexadecapole moment (Debye-Ang**3): XXXX= -12.4805 YYYY= -12.4805 ZZZZ= -36.4585 XXXY= .0000 XXXZ= .0000 YYYX= .0000 YYYZ= .0000 ZZZX= .0000 ZZZY= .0000 XXYY= -4.1602 XXZZ= -9.3684 YYZZ= -9.3684 XXYZ= .0000 YYXZ= .0000 ZZXY= .0000 N-N= 2.400265773220E+01 E-N=-2.661275747428E+02 KE= 9.309514873396E+01 Symmetry A1 KE= 8.735349351778E+01 Symmetry A2 KE= 3.012199239497E-30 Symmetry B1 KE= 2.870827608090E+00 Symmetry B2 KE= 2.870827608090E+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 .000000000 .000000000 -.001311976 2 6 .000000000 .000000000 .006984000 3 7 .000000000 .000000000 -.005672024 ------------------------------------------------------------------- Cartesian Forces: Max .006984000 RMS .003030757 Internal Forces: Max .005672024 RMS .002910890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 A2 R1 .37781 R2 .00000 1.35569 A1 .00000 .00000 .16000 A2 .00000 .00000 .00000 .16000 Eigenvalues --- .16000 .16000 .37781 1.35569 RFO step: Lambda=-2.82869121E-05. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= .00158291 RMS(Int)= .00000000 Iteration 2 RMS(Cart)= .00000000 RMS(Int)= .00000000 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01385 .00131 .00000 .00347 .00347 2.01732 R2 2.17050 -.00567 .00000 -.00418 -.00418 2.16632 A1 3.14159 .00000 .00000 .00000 .00000 3.14159 A2 3.14159 .00000 .00000 .00000 .00000 3.14159 Item Value Threshold Converged? Maximum Force .005672 .000450 NO RMS Force .002911 .000300 NO Maximum Displacement .002552 .001800 NO RMS Displacement .001583 .001200 NO Predicted change in Energy=-1.414262E-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 .000000 .000000 -1.564338 2 6 .000000 .000000 -.496819 3 7 .000000 .000000 .649546 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H .000000 2 C 1.067519 .000000 3 N 2.213885 1.146365 .000000 Stoichiometry CHN Framework group C*V[C*(HCN)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 .000000 .000000 -1.564451 2 6 .000000 .000000 -.496931 3 7 .000000 .000000 .649434 ---------------------------------------------------------- Rotational constants (GHZ): .0000000 44.9365111 44.9365111 Isotopes: H-1,C-12,N-14 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 30 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 13 symmetry adapted basis functions of B2 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. 60 basis functions 88 primitive gaussians 7 alpha electrons 7 beta electrons nuclear repulsion energy 24.0351851687 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 5.794E-04 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) Requested convergence on RMS density matrix=1.00E-08 within 64 cycles. Requested convergence on MAX density matrix=1.00E-06. SCF Done: E(RB+HF-LYP) = -93.4562594338 A.U. after 7 cycles Convg = .4718E-08 -V/T = 2.0038 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 .000000000 .000000000 .000136613 2 6 .000000000 .000000000 .000171361 3 7 .000000000 .000000000 -.000307974 ------------------------------------------------------------------- Cartesian Forces: Max .000307974 RMS .000125996 Internal Forces: Max .000307974 RMS .000168457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 Trust test= 1.03E+00 RLast= 5.44E-03 DXMaxT set to 3.00E-01 The second derivative matrix: R1 R2 A1 A2 R1 .39335 R2 -.01978 1.26569 A1 .00000 .00000 .16000 A2 .00000 .00000 .00000 .16000 Eigenvalues --- .16000 .16000 .39290 1.26614 RFO step: Lambda=-1.01871687E-07. Quartic linear search produced a step of .02955. Iteration 1 RMS(Cart)= .00021659 RMS(Int)= .00000000 Iteration 2 RMS(Cart)= .00000000 RMS(Int)= .00000000 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01732 -.00014 .00010 -.00046 -.00036 2.01696 R2 2.16632 -.00031 -.00012 -.00013 -.00025 2.16607 A1 3.14159 .00000 .00000 .00000 .00000 3.14159 A2 3.14159 .00000 .00000 .00000 .00000 3.14159 Item Value Threshold Converged? Maximum Force .000308 .000450 YES RMS Force .000168 .000300 YES Maximum Displacement .000323 .001800 YES RMS Displacement .000217 .001200 YES Predicted change in Energy=-6.292979E-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 1.0675 -DE/DX = -0.0001 ! ! R2 R(3,2) 1.1464 -DE/DX = -0.0003 ! ! A1 L(1,2,3) 180. -DE/DX = 0. ! ! A2 L(1,2,3) 180. -DE/DX = 0. ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 .000000 .000000 -1.564451 2 6 .000000 .000000 -.496931 3 7 .000000 .000000 .649434 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H .000000 2 C 1.067519 .000000 3 N 2.213885 1.146365 .000000 Stoichiometry CHN Framework group C*V[C*(HCN)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 .000000 .000000 -1.564451 2 6 .000000 .000000 -.496931 3 7 .000000 .000000 .649434 ---------------------------------------------------------- Rotational constants (GHZ): .0000000 44.9365111 44.9365111 Isotopes: H-1,C-12,N-14 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 30 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 13 symmetry adapted basis functions of B2 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. 60 basis functions 88 primitive gaussians 7 alpha electrons 7 beta electrons nuclear repulsion energy 24.0351851687 Hartrees. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -14.34271 -10.23022 -.93597 -.61720 -.39406 Alpha occ. eigenvalues -- -.37470 -.37470 Alpha virt. eigenvalues -- -.00921 -.00921 .00826 .02687 .06867 Alpha virt. eigenvalues -- .06867 .10900 .17250 .17869 .17869 Alpha virt. eigenvalues -- .23443 .36003 .51188 .51188 .56362 Alpha virt. eigenvalues -- .61542 .61542 .72170 .74914 .76532 Alpha virt. eigenvalues -- .76532 .84055 .84055 .90638 1.14704 Alpha virt. eigenvalues -- 1.15775 1.15775 1.48264 1.48264 1.64440 Alpha virt. eigenvalues -- 2.00561 2.07421 2.07421 2.56090 2.62815 Alpha virt. eigenvalues -- 2.74139 2.74139 3.18081 3.18081 3.20809 Alpha virt. eigenvalues -- 3.20809 3.31071 3.75302 3.95206 3.95206 Alpha virt. eigenvalues -- 4.56673 4.76730 4.76730 5.05152 5.05152 Alpha virt. eigenvalues -- 5.64218 24.14274 35.67631 Condensed to atoms (all electrons): 1 2 3 1 H .439295 .390875 -.007532 2 C .390875 4.974617 .617942 3 N -.007532 .617942 6.583517 Total atomic charges: 1 1 H .177362 2 C .016566 3 N -.193927 Sum of Mulliken charges= .00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H .000000 2 C .193927 3 N -.193927 Sum of Mulliken charges= .00000 Electronic spatial extent (au): = 49.4986 Charge= .0000 electrons Dipole moment (Debye): X= .0000 Y= .0000 Z= -3.0601 Tot= 3.0601 Quadrupole moment (Debye-Ang): XX= -11.8497 YY= -11.8497 ZZ= -9.8251 XY= .0000 XZ= .0000 YZ= .0000 Octapole moment (Debye-Ang**2): XXX= .0000 YYY= .0000 ZZZ= -7.6859 XYY= .0000 XXY= .0000 XXZ= -.3471 XZZ= .0000 YZZ= .0000 YYZ= -.3471 XYZ= .0000 Hexadecapole moment (Debye-Ang**3): XXXX= -12.4642 YYYY= -12.4642 ZZZZ= -36.3781 XXXY= .0000 XXXZ= .0000 YYYX= .0000 YYYZ= .0000 ZZZX= .0000 ZZZY= .0000 XXYY= -4.1547 XXZZ= -9.3569 YYZZ= -9.3569 XXYZ= .0000 YYXZ= .0000 ZZXY= .0000 N-N= 2.403518516872E+01 E-N=-2.662014903312E+02 KE= 9.310371941171E+01 Symmetry A1 KE= 8.735808616588E+01 Symmetry A2 KE= 2.130861525020E-30 Symmetry B1 KE= 2.872816622914E+00 Symmetry B2 KE= 2.872816622914E+00 Determination of dummy atom variables in z-matrix conversion failed. NNew= 1.19662598E+00 NOld= 1.19634715E+00 Diff= 2.79E-04 1|1|GINC-UNK|FOpt|RB3LYP|6-311+G(2d,p)|C1H1N1|PCUSER|24-Dec-1997|0||#R HF/6-311+G(2D,P) B3LYP OPT||HCN||0,1|H,0.,0.,-1.5644505918|C,0.,0.,-0. 4969311291|N,0.,0.,0.6494339095||Version=x86-Win32-G94RevD.5|State=1-S G|HF=-93.4562594|RMSD=4.718e-009|RMSF=1.260e-004|Dipole=0.,0.,-1.20391 33|PG=C*V [C*(H1C1N1)]||@ Happiness is a conscious choice, not an automatic response. -- Mildred Barthel Job cpu time: 0 days 0 hours 5 minutes 51.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94