Entering Link 1 = C:\G98W\l1.exe PID= 1704. Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 98 program. It is based on the Gaussian 94(TM) system (copyright 1995 Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992 Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990 Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988 Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986 Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983 Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under 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 --------------------------------------------------------------- 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 98, Revision A.9, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1998. ********************************************* Gaussian 98: x86-Win32-G98RevA.9 19-Apr-2000 08-Aug-2006 ********************************************* %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------- # opt rhf/sto-3g geom=connectivity pop=full ------------------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/11=1,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,38=4/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/18=20/3(1); 99//99; 2/9=110/2; 3/11=1,25=1,30=1/1,2,3; 4/5=5,7=1,16=2/1; 5/5=2,38=4/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; --- HCN --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0 0. 0. -0.50008 N 0 0. 0. Z1 H 0 X1 0. Z2 Variables: Z1 0.65291 Z2 -1.5699 X1 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 1.153 estimate D2E/DX2 ! ! R2 R(1,3) 1.0698 estimate D2E/DX2 ! ! A1 L(2,1,3,-1,-1) 180. estimate D2E/DX2 ! ! A2 L(2,1,3,-2,-2) 180. estimate D2E/DX2 ! ----------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.500082 2 7 0 0.000000 0.000000 0.652913 3 1 0 0.000000 0.000000 -1.569904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 N 1.152995 0.000000 3 H 1.069822 2.222817 0.000000 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 Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.500082 2 7 0 0.000000 0.000000 0.652913 3 1 0 0.000000 0.000000 -1.569904 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 44.4709124 44.4709124 Isotopes: C-12,N-14,H-1 Standard basis: STO-3G (5D, 7F) There are 7 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 2 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 1 integral format. Two-electron integral symmetry is turned on. 11 basis functions 33 primitive gaussians 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.9105764078 Hartrees. One-electron integrals computed using PRISM. NBasis= 11 RedAO= T NBF= 7 0 2 2 NBsUse= 11 1.00D-04 NBFU= 7 0 2 2 Projected INDO Guess. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (SG) (PI) (PI) (SG) Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 408151. SCF Done: E(RHF) = -91.6752089833 A.U. after 9 cycles Convg = 0.2505D-08 -V/T = 2.0082 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -15.38474 -11.07990 -1.18199 -0.74892 -0.49305 Alpha occ. eigenvalues -- -0.44185 -0.44185 Alpha virt. eigenvalues -- 0.34952 0.34952 0.54423 1.31126 Molecular Orbital Coefficients 1 2 3 4 5 (SG)--O (SG)--O (SG)--O (SG)--O (SG)--O EIGENVALUES -- -15.38474 -11.07990 -1.18199 -0.74892 -0.49305 1 1 C 1S 0.00041 0.99290 -0.16553 -0.14588 0.07324 2 2S -0.01057 0.03112 0.35645 0.46674 -0.21498 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00764 0.00194 0.20248 -0.39949 -0.31758 6 2 N 1S 0.99397 -0.00051 -0.20110 0.08134 -0.13182 7 2S 0.02983 -0.00682 0.62754 -0.28084 0.68945 8 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 2PZ -0.00877 0.00164 -0.22632 -0.04675 0.67391 11 3 H 1S -0.00046 -0.00588 0.06644 0.44959 0.15712 6 7 8 9 10 (PI)--O (PI)--O (PI)--V (PI)--V (SG)--V EIGENVALUES -- -0.44185 -0.44185 0.34952 0.34952 0.54423 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.19037 2 2S 0.00000 0.00000 0.00000 0.00000 1.28600 3 2PX 0.61208 0.00000 0.00000 0.84533 0.00000 4 2PY 0.00000 0.61208 0.84533 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.34236 6 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.05990 7 2S 0.00000 0.00000 0.00000 0.00000 -0.37558 8 2PX 0.63478 0.00000 0.00000 -0.82842 0.00000 9 2PY 0.00000 0.63478 -0.82842 0.00000 0.00000 10 2PZ 0.00000 0.00000 0.00000 0.00000 0.47497 11 3 H 1S 0.00000 0.00000 0.00000 0.00000 -1.15244 11 (SG)--V EIGENVALUES -- 1.31126 1 1 C 1S -0.07068 2 2S 0.79365 3 2PX 0.00000 4 2PY 0.00000 5 2PZ 1.53943 6 2 N 1S 0.12260 7 2S -1.24833 8 2PX 0.00000 9 2PY 0.00000 10 2PZ 1.08351 11 3 H 1S 0.64655 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.07979 2 2S -0.22389 0.78440 3 2PX 0.00000 0.00000 0.74929 4 2PY 0.00000 0.00000 0.00000 0.74929 5 2PZ 0.00684 -0.09174 0.00000 0.00000 0.60301 6 2 N 1S 0.02334 -0.03180 0.00000 0.00000 -0.07790 7 2S -0.03834 -0.11226 0.00000 0.00000 0.04012 8 2PX 0.00000 0.00000 0.77707 0.00000 0.00000 9 2PY 0.00000 0.00000 0.00000 0.77707 0.00000 10 2PZ 0.19053 -0.49444 0.00000 0.00000 -0.48220 11 3 H 1S -0.14184 0.39914 0.00000 0.00000 -0.43212 6 7 8 9 10 6 2 N 1S 2.10483 7 2S -0.42055 1.89790 8 2PX 0.00000 0.00000 0.80589 9 2PY 0.00000 0.00000 0.00000 0.80589 10 2PZ -0.11168 0.67091 0.00000 0.00000 1.01528 11 3 H 1S 0.00409 0.04758 0.00000 0.00000 0.13966 11 11 3 H 1S 0.46254 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.07979 2 2S -0.05561 0.78440 3 2PX 0.00000 0.00000 0.74929 4 2PY 0.00000 0.00000 0.00000 0.74929 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.60301 6 2 N 1S 0.00000 -0.00165 0.00000 0.00000 -0.00685 7 2S -0.00217 -0.05094 0.00000 0.00000 0.01920 8 2PX 0.00000 0.00000 0.22241 0.00000 0.00000 9 2PY 0.00000 0.00000 0.00000 0.22241 0.00000 10 2PZ -0.01787 0.20241 0.00000 0.00000 0.15060 11 3 H 1S -0.00926 0.20054 0.00000 0.00000 0.20487 6 7 8 9 10 6 2 N 1S 2.10483 7 2S -0.09885 1.89790 8 2PX 0.00000 0.00000 0.80589 9 2PY 0.00000 0.00000 0.00000 0.80589 10 2PZ 0.00000 0.00000 0.00000 0.00000 1.01528 11 3 H 1S 0.00001 0.00311 0.00000 0.00000 -0.01142 11 11 3 H 1S 0.46254 Gross orbital populations: 1 1 1 C 1S 1.99488 2 2S 1.07914 3 2PX 0.97170 4 2PY 0.97170 5 2PZ 0.97084 6 2 N 1S 1.99750 7 2S 1.76825 8 2PX 1.02830 9 2PY 1.02830 10 2PZ 1.33900 11 3 H 1S 0.85040 Condensed to atoms (all electrons): 1 2 3 1 C 4.854561 0.737540 0.396151 2 N 0.737540 6.432110 -0.008298 3 H 0.396151 -0.008298 0.462542 Total atomic charges: 1 1 C 0.011748 2 N -0.161352 3 H 0.149604 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.161352 2 N -0.161352 3 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 47.5039 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= -2.4548 Tot= 2.4548 Quadrupole moment (Debye-Ang): XX= -10.3975 YY= -10.3975 ZZ= -9.7213 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -4.6251 XYY= 0.0000 XXY= 0.0000 XXZ= 0.3643 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.3643 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -7.4895 YYYY= -7.4895 ZZZZ= -33.1625 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.4965 XXZZ= -7.5786 YYZZ= -7.5786 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.391057640784D+01 E-N=-2.625601598972D+02 KE= 9.093320145188D+01 Symmetry A1 KE= 8.518622472382D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 2.873488364028D+00 Symmetry B2 KE= 2.873488364028D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000068379 2 7 0.000000000 0.000000000 0.000017040 3 1 0.000000000 0.000000000 -0.000085419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085419 RMS 0.000036912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000085419 RMS 0.000043551 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 1.32490 R2 0.00000 0.37253 A1 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.16000 Eigenvalues --- 0.16000 0.16000 0.37253 1.32490 RFO step: Lambda=-1.98054980D-08. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009634 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.17884 0.00002 0.00000 0.00001 0.00001 2.17886 R2 2.02167 0.00009 0.00000 0.00023 0.00023 2.02190 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.000157 0.001800 YES RMS Displacement 0.000096 0.001200 YES Predicted change in Energy=-9.902748D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 1.153 -DE/DX = 0. ! ! R2 R(1,3) 1.0698 -DE/DX = 0.0001 ! ! A1 L(2,1,3,-1,-1) 180. -DE/DX = 0. ! ! A2 L(2,1,3,-2,-2) 180. -DE/DX = 0. ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Atom 2 needs constant BL= 0.0000000000 but is 2.7228990000 Input z-matrix variables are not compatible with final structure. 1|1|UNPC-UNK|FOpt|RHF|STO-3G|C1H1N1|PCUSER|08-Aug-2006|0||# OPT RHF/ST O-3G GEOM=CONNECTIVITY POP=FULL||Title Card Required||0,1|C,0.,0.,-0.5 000816429|N,0.,0.,0.6529133571|H,0.,0.,-1.5699036429||Version=x86-Win3 2-G98RevA.9|State=1-SG|HF=-91.675209|RMSD=2.505e-009|RMSF=3.691e-005|D ipole=0.,0.,-0.9657821|PG=C*V [C*(H1C1N1)]||@ I MET A TRAVELLER FROM AN ANTIQUE LAND WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY Job cpu time: 0 days 0 hours 0 minutes 1.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 98.