Entering Link 1 = C:\G03W\l1.exe PID= 5548. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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 subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- 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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 17-Feb-2009 ****************************************** %chk=jfg_nh3b %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # opt b3lyp/6-31g nosymm geom=connectivity ------------------------------------------ 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------- Ammonia (1.01A) Optimisation ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N H 1 B1 H 1 B2 2 A1 H 1 B3 3 A2 2 D1 0 Variables: B1 1. B2 1.01 B3 1. A1 109.4712 A2 109.47125 D1 -119.99999 2 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0 estimate D2E/DX2 ! ! R2 R(1,3) 1.01 estimate D2E/DX2 ! ! R3 R(1,4) 1.0 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A4 L(2,1,3,4,-2) 240.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 7 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.000000 3 1 0 0.952237 0.000000 -0.336667 4 1 0 -0.471404 -0.816497 -0.333333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000000 0.000000 3 H 1.010000 1.641168 0.000000 4 H 1.000000 1.632993 1.641168 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group CS[SG(HN),X(H2)] Deg. of freedom 4 Full point group CS Rotational constants (GHZ): 311.6016738 308.1752874 186.7923728 Standard basis: 6-31G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 15 basis functions, 34 primitive gaussians, 15 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0449779544 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 15 NBsUse= 15 1.00D-06 NBFU= 15 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 1712515. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -56.5300125996 A.U. after 10 cycles Convg = 0.1977D-08 -V/T = 2.0046 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.29372 -0.85445 -0.46516 -0.46321 -0.23226 Alpha virt. eigenvalues -- 0.08012 0.17134 0.17355 0.71773 0.71981 Alpha virt. eigenvalues -- 0.72646 0.93189 0.94514 0.94905 1.24271 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.823192 0.332937 0.332465 0.332937 2 H 0.332937 0.469309 -0.037852 -0.038453 3 H 0.332465 -0.037852 0.469821 -0.037852 4 H 0.332937 -0.038453 -0.037852 0.469309 Mulliken atomic charges: 1 1 N -0.821532 2 H 0.274058 3 H 0.273417 4 H 0.274058 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 26.0806 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9696 Y= -1.6814 Z= 0.6868 Tot= 2.0589 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.5577 YY= -7.7292 ZZ= -6.2862 XY= 0.9976 XZ= -0.4138 YZ= 0.7062 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3000 YY= -0.8715 ZZ= 0.5715 XY= 0.9976 XZ= -0.4138 YZ= 0.7062 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4314 YYY= 0.1370 ZZZ= 0.8202 XYY= -0.5634 XXY= 0.0465 XXZ= -0.5608 XZZ= -0.0959 YZZ= 0.1472 YYZ= -0.3812 XYZ= -0.1437 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.1435 YYYY= -9.1460 ZZZZ= -8.9608 XXXY= -0.1114 XXXZ= -0.2788 YYYX= 0.1565 YYYZ= 0.1112 ZZZX= 0.0893 ZZZY= -0.1259 XXYY= -3.1608 XXZZ= -3.3091 YYZZ= -3.2815 XXYZ= 0.0370 YYXZ= 0.1989 ZZXY= -0.0149 N-N= 1.204497795440D+01 E-N=-1.561210737059D+02 KE= 5.627372872301D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.008705944 -0.000414650 -0.002820510 2 1 -0.002564474 0.004951729 0.015203409 3 1 0.004596613 0.004658580 -0.004479603 4 1 -0.010738083 -0.009195659 -0.007903297 ------------------------------------------------------------------- Cartesian Forces: Max 0.015203409 RMS 0.007479902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015204616 RMS 0.009442169 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 R3 A1 A2 R1 0.47688 R2 0.00000 0.45973 R3 0.00000 0.00000 0.47688 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 A3 0.16000 A4 0.00000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.45973 0.47688 Eigenvalues --- 0.476881000.00000 RFO step: Lambda=-1.82917734D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03077249 RMS(Int)= 0.00090273 Iteration 2 RMS(Cart)= 0.00039253 RMS(Int)= 0.00078924 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00078924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88973 0.01520 0.00000 0.03176 0.03176 1.92148 R2 1.90862 0.00583 0.00000 0.01263 0.01263 1.92125 R3 1.88973 0.01520 0.00000 0.03176 0.03176 1.92149 A1 1.91063 0.00066 0.00000 0.00409 0.00269 1.91332 A2 1.91063 0.00601 0.00000 0.03716 0.03638 1.94702 A3 1.91063 0.00546 0.00000 0.03374 0.03296 1.94359 A4 4.18879 -0.00784 0.00000 -0.04842 -0.04951 4.13928 Item Value Threshold Converged? Maximum Force 0.015205 0.000450 NO RMS Force 0.009442 0.000300 NO Maximum Displacement 0.037621 0.001800 NO RMS Displacement 0.030717 0.001200 NO Predicted change in Energy=-9.206786D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.005533 -0.013900 0.001531 2 1 0 0.003351 0.014180 1.017945 3 1 0 0.963262 0.011327 -0.338708 4 1 0 -0.491313 -0.828104 -0.350768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.016805 0.000000 3 H 1.016682 1.661910 0.000000 4 H 1.016807 1.681520 1.679457 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 Rotational constants (GHZ): 308.4197176 300.7010132 178.8680214 Standard basis: 6-31G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 15 basis functions, 34 primitive gaussians, 15 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8776962579 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 15 NBsUse= 15 1.00D-06 NBFU= 15 Initial guess read from the read-write file: Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 1712515. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -56.5309871537 A.U. after 9 cycles Convg = 0.4206D-08 -V/T = 2.0059 S**2 = 0.0000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.006639991 -0.006744971 0.004509911 2 1 -0.003686883 0.001590641 -0.001740054 3 1 -0.002630622 0.001827877 -0.002835742 4 1 -0.000322486 0.003326453 0.000065885 ------------------------------------------------------------------- Cartesian Forces: Max 0.006744971 RMS 0.003634910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004919562 RMS 0.002548835 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 D2CorX and points 1 2 Trust test= 1.06D+00 RLast= 8.39D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.52093 R2 0.02533 0.47309 R3 0.05254 0.02900 0.53833 A1 -0.02612 -0.01113 -0.02724 0.16288 A2 0.00648 0.00521 0.00922 -0.00866 0.15912 A3 0.00029 0.00230 0.00249 -0.00710 -0.00261 A4 0.03668 0.01260 0.03523 0.00577 0.01591 A3 A4 A3 0.15619 A4 0.01537 0.13050 Eigenvalues --- 0.11020 0.16000 0.16859 0.46096 0.47648 Eigenvalues --- 0.604591000.00000 RFO step: Lambda=-2.72375646D-04. Quartic linear search produced a step of 0.09843. Iteration 1 RMS(Cart)= 0.01074879 RMS(Int)= 0.00031462 Iteration 2 RMS(Cart)= 0.00014560 RMS(Int)= 0.00027373 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00027373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92148 -0.00169 0.00313 -0.00228 0.00084 1.92233 R2 1.92125 -0.00148 0.00124 -0.00290 -0.00166 1.91959 R3 1.92149 -0.00253 0.00313 -0.00421 -0.00109 1.92040 A1 1.91332 0.00289 0.00026 0.01990 0.01968 1.93300 A2 1.94702 0.00056 0.00358 0.00581 0.00911 1.95612 A3 1.94359 0.00107 0.00324 0.00913 0.01209 1.95568 A4 4.13928 -0.00492 -0.00487 -0.03654 -0.04177 4.09751 Item Value Threshold Converged? Maximum Force 0.004920 0.000450 NO RMS Force 0.002549 0.000300 NO Maximum Displacement 0.015063 0.001800 NO RMS Displacement 0.010698 0.001200 NO Predicted change in Energy=-1.403006D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.011900 -0.021871 0.005165 2 1 0 -0.001355 0.017317 1.021575 3 1 0 0.965081 0.014872 -0.344055 4 1 0 -0.494792 -0.826814 -0.352685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017252 0.000000 3 H 1.015805 1.673006 0.000000 4 H 1.016231 1.686602 1.685153 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 Rotational constants (GHZ): 309.0229810 303.5904087 177.3273363 Standard basis: 6-31G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 15 basis functions, 34 primitive gaussians, 15 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8771818676 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 15 NBsUse= 15 1.00D-06 NBFU= 15 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 1712515. SCF Done: E(RB+HF-LYP) = -56.5312365311 A.U. after 7 cycles Convg = 0.8542D-08 -V/T = 2.0060 S**2 = 0.0000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.005099104 -0.006033071 0.004805990 2 1 -0.002605248 0.001235411 -0.003362981 3 1 -0.002829833 0.001350837 -0.001754578 4 1 0.000335978 0.003446823 0.000311569 ------------------------------------------------------------------- Cartesian Forces: Max 0.006033071 RMS 0.003292939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003771217 RMS 0.002480523 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.78D+00 RLast= 4.86D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.59443 R2 0.04962 0.47880 R3 0.08779 0.03710 0.55011 A1 0.00700 0.00843 0.00171 0.14581 A2 0.01348 0.00992 0.01652 -0.01454 0.15753 A3 0.01968 0.01281 0.01823 -0.01368 -0.00488 A4 -0.01839 -0.02156 -0.01581 0.04041 0.02707 A3 A4 A3 0.15412 A4 0.02904 0.06174 Eigenvalues --- 0.02611 0.16025 0.16808 0.46041 0.48191 Eigenvalues --- 0.685251000.00000 RFO step: Lambda=-1.10069402D-04. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.02376505 RMS(Int)= 0.00185553 Iteration 2 RMS(Cart)= 0.00087502 RMS(Int)= 0.00162058 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00162058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92233 -0.00328 0.00169 -0.01042 -0.00873 1.91360 R2 1.91959 -0.00200 -0.00332 -0.00576 -0.00907 1.91052 R3 1.92040 -0.00301 -0.00218 -0.00594 -0.00812 1.91228 A1 1.93300 0.00202 0.03936 0.00420 0.04077 1.97376 A2 1.95612 0.00062 0.01821 0.00812 0.02449 1.98061 A3 1.95568 0.00076 0.02418 0.00453 0.02687 1.98255 A4 4.09751 -0.00377 -0.08354 -0.01550 -0.10097 3.99654 Item Value Threshold Converged? Maximum Force 0.003771 0.000450 NO RMS Force 0.002481 0.000300 NO Maximum Displacement 0.038512 0.001800 NO RMS Displacement 0.023552 0.001200 NO Predicted change in Energy=-3.777565D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.026338 -0.042251 0.014991 2 1 0 -0.009987 0.024729 1.024751 3 1 0 0.965696 0.022768 -0.353122 4 1 0 -0.501215 -0.821743 -0.356620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.012631 0.000000 3 H 1.011003 1.688341 0.000000 4 H 1.011936 1.692928 1.692643 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 Rotational constants (GHZ): 313.6434757 311.6864984 175.3018833 Standard basis: 6-31G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 15 basis functions, 34 primitive gaussians, 15 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9211536645 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 15 NBsUse= 15 1.00D-06 NBFU= 15 Initial guess read from the read-write file: Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 1712515. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -56.5316605465 A.U. after 9 cycles Convg = 0.8819D-08 -V/T = 2.0058 S**2 = 0.0000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001777398 -0.003440194 0.002876712 2 1 -0.001001091 0.000763780 -0.002072157 3 1 -0.000989472 0.000778403 -0.000838505 4 1 0.000213165 0.001898010 0.000033949 ------------------------------------------------------------------- Cartesian Forces: Max 0.003440194 RMS 0.001709922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001995492 RMS 0.001297078 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.12D+00 RLast= 1.16D-01 DXMaxT set to 3.47D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.52204 R2 0.01307 0.46284 R3 0.03046 0.00891 0.50845 A1 0.01624 0.00929 0.00628 0.15116 A2 0.00856 0.00729 0.01544 -0.01519 0.15879 A3 0.01391 0.00862 0.01481 -0.01184 -0.00449 A4 -0.02356 -0.02138 -0.02001 0.03804 0.02868 A3 A4 A3 0.15458 A4 0.02898 0.05317 Eigenvalues --- 0.01988 0.16019 0.17149 0.46060 0.48436 Eigenvalues --- 0.553331000.00000 RFO step: Lambda=-1.73372399D-05. Quartic linear search produced a step of 1.55714. Iteration 1 RMS(Cart)= 0.03710578 RMS(Int)= 0.00581006 Iteration 2 RMS(Cart)= 0.00222542 RMS(Int)= 0.00535659 Iteration 3 RMS(Cart)= 0.00000210 RMS(Int)= 0.00535659 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00535659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91360 -0.00198 -0.01360 -0.00054 -0.01413 1.89946 R2 1.91052 -0.00056 -0.01413 0.00308 -0.01105 1.89947 R3 1.91228 -0.00159 -0.01264 0.00058 -0.01206 1.90022 A1 1.97376 0.00067 0.06348 -0.00326 0.05129 2.02506 A2 1.98061 0.00064 0.03813 0.00714 0.03838 2.01899 A3 1.98255 0.00044 0.04183 0.00314 0.03808 2.02063 A4 3.99654 -0.00200 -0.15723 -0.00511 -0.16746 3.82908 Item Value Threshold Converged? Maximum Force 0.001995 0.000450 NO RMS Force 0.001297 0.000300 NO Maximum Displacement 0.063775 0.001800 NO RMS Displacement 0.036513 0.001200 NO Predicted change in Energy=-1.084771D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.047562 -0.076000 0.030599 2 1 0 -0.020662 0.037223 1.027021 3 1 0 0.965195 0.035556 -0.364172 4 1 0 -0.511262 -0.813276 -0.363448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.005153 0.000000 3 H 1.005156 1.705091 0.000000 4 H 1.005551 1.702187 1.703068 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 Rotational constants (GHZ): 322.4981608 321.2884968 172.8117081 Standard basis: 6-31G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 15 basis functions, 34 primitive gaussians, 15 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9862353430 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 15 NBsUse= 15 1.00D-06 NBFU= 15 Initial guess read from the read-write file: Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 1712515. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -56.5318796516 A.U. after 9 cycles Convg = 0.7169D-08 -V/T = 2.0056 S**2 = 0.0000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000633126 -0.000365640 -0.000306849 2 1 0.000172033 0.000464769 0.001121410 3 1 0.001055222 0.000371672 -0.000265512 4 1 -0.000594128 -0.000470801 -0.000549049 ------------------------------------------------------------------- Cartesian Forces: Max 0.001121410 RMS 0.000600700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001152207 RMS 0.000745874 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 Trust test= 2.02D+00 RLast= 1.85D-01 DXMaxT set to 4.91D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.50426 R2 0.00923 0.46394 R3 0.01777 0.00671 0.50104 A1 0.00992 0.00396 0.00043 0.15710 A2 0.00752 0.00648 0.01625 -0.01458 0.16090 A3 0.00998 0.00620 0.01269 -0.01016 -0.00295 A4 -0.01871 -0.01778 -0.01651 0.03492 0.02857 A3 A4 A3 0.15582 A4 0.02841 0.03787 Eigenvalues --- 0.01237 0.16011 0.17437 0.46209 0.48517 Eigenvalues --- 0.525321000.00000 RFO step: Lambda=-1.14566607D-05. Quartic linear search produced a step of 0.04749. Iteration 1 RMS(Cart)= 0.00415145 RMS(Int)= 0.00020127 Iteration 2 RMS(Cart)= 0.00001820 RMS(Int)= 0.00020040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89946 0.00115 -0.00067 0.00210 0.00142 1.90089 R2 1.89947 0.00111 -0.00052 0.00211 0.00158 1.90105 R3 1.90022 0.00089 -0.00057 0.00145 0.00088 1.90109 A1 2.02506 -0.00041 0.00244 -0.00077 0.00134 2.02639 A2 2.01899 0.00048 0.00182 0.00400 0.00557 2.02455 A3 2.02063 0.00026 0.00181 0.00279 0.00434 2.02497 A4 3.82908 -0.00028 -0.00795 -0.00781 -0.01595 3.81314 Item Value Threshold Converged? Maximum Force 0.001152 0.000450 NO RMS Force 0.000746 0.000300 NO Maximum Displacement 0.006927 0.001800 NO RMS Displacement 0.004144 0.001200 NO Predicted change in Energy=-5.697213D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.048934 -0.079665 0.031796 2 1 0 -0.020828 0.039235 1.028211 3 1 0 0.966015 0.037335 -0.364811 4 1 0 -0.513288 -0.813402 -0.365196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.005907 0.000000 3 H 1.005994 1.707153 0.000000 4 H 1.006015 1.706192 1.706485 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 Rotational constants (GHZ): 322.1082755 321.7068321 172.1723360 Standard basis: 6-31G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 15 basis functions, 34 primitive gaussians, 15 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9769789713 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 15 NBsUse= 15 1.00D-06 NBFU= 15 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 1712515. SCF Done: E(RB+HF-LYP) = -56.5318869699 A.U. after 7 cycles Convg = 0.1888D-08 -V/T = 2.0057 S**2 = 0.0000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000064099 -0.000179297 -0.000090047 2 1 0.000067238 0.000119770 0.000166839 3 1 0.000090592 0.000085333 0.000023413 4 1 -0.000093731 -0.000025805 -0.000100205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179297 RMS 0.000102711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000174623 RMS 0.000119241 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 Trust test= 1.28D+00 RLast= 1.76D-02 DXMaxT set to 4.91D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.49438 R2 0.01807 0.47778 R3 0.01059 0.01648 0.49625 A1 0.01261 0.01543 -0.00074 0.14398 A2 -0.00066 0.00584 0.01012 -0.01122 0.15721 A3 0.00265 0.00781 0.00615 -0.01155 -0.00570 A4 -0.01321 -0.00889 -0.01392 0.02521 0.03231 A3 A4 A3 0.15256 A4 0.02861 0.03094 Eigenvalues --- 0.00931 0.15983 0.16295 0.46360 0.48532 Eigenvalues --- 0.521441000.00000 RFO step: Lambda=-3.91611120D-07. Quartic linear search produced a step of 0.31024. Iteration 1 RMS(Cart)= 0.00214703 RMS(Int)= 0.00002508 Iteration 2 RMS(Cart)= 0.00000652 RMS(Int)= 0.00002419 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90089 0.00017 0.00044 -0.00036 0.00008 1.90097 R2 1.90105 0.00008 0.00049 -0.00060 -0.00010 1.90095 R3 1.90109 0.00011 0.00027 -0.00039 -0.00012 1.90097 A1 2.02639 -0.00013 0.00042 0.00064 0.00102 2.02741 A2 2.02455 0.00014 0.00173 0.00118 0.00288 2.02743 A3 2.02497 0.00008 0.00135 0.00107 0.00238 2.02735 A4 3.81314 -0.00008 -0.00495 -0.00429 -0.00926 3.80388 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000119 0.000300 YES Maximum Displacement 0.003932 0.001800 NO RMS Displacement 0.002146 0.001200 NO Predicted change in Energy=-5.872736D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.049848 -0.081746 0.032499 2 1 0 -0.020937 0.040244 1.028510 3 1 0 0.966083 0.038220 -0.365035 4 1 0 -0.514162 -0.813216 -0.365974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.005948 0.000000 3 H 1.005938 1.707683 0.000000 4 H 1.005951 1.707704 1.707651 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 Rotational constants (GHZ): 322.1884400 322.1667635 171.9568406 Standard basis: 6-31G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 15 basis functions, 34 primitive gaussians, 15 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9766830376 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 15 NBsUse= 15 1.00D-06 NBFU= 15 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 1712515. SCF Done: E(RB+HF-LYP) = -56.5318876229 A.U. after 7 cycles Convg = 0.1405D-08 -V/T = 2.0057 S**2 = 0.0000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000007520 -0.000024916 0.000006788 2 1 -0.000000739 -0.000001119 -0.000024178 3 1 -0.000012314 0.000004018 0.000005417 4 1 0.000005532 0.000022017 0.000011973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024916 RMS 0.000013434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024159 RMS 0.000014457 Search for a local minimum. Step number 7 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 Trust test= 1.11D+00 RLast= 1.00D-02 DXMaxT set to 4.91D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.49705 R2 0.02606 0.48212 R3 0.00942 0.02278 0.49191 A1 0.00033 0.01973 -0.01621 0.12692 A2 0.00415 0.01155 0.01316 -0.01479 0.16223 A3 0.00033 0.01170 0.00230 -0.01837 -0.00454 A4 -0.01631 -0.00716 -0.01823 0.01835 0.03195 A3 A4 A3 0.15040 A4 0.02713 0.02717 Eigenvalues --- 0.00785 0.15897 0.16232 0.45732 0.48540 Eigenvalues --- 0.531231000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.07992. Iteration 1 RMS(Cart)= 0.00026684 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90097 -0.00002 0.00001 -0.00009 -0.00009 1.90088 R2 1.90095 -0.00001 -0.00001 -0.00005 -0.00006 1.90089 R3 1.90097 -0.00002 -0.00001 -0.00008 -0.00009 1.90088 A1 2.02741 0.00000 0.00008 0.00015 0.00023 2.02764 A2 2.02743 0.00000 0.00023 0.00004 0.00027 2.02770 A3 2.02735 0.00001 0.00019 0.00013 0.00032 2.02767 A4 3.80388 -0.00001 -0.00074 -0.00051 -0.00126 3.80262 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000501 0.001800 YES RMS Displacement 0.000267 0.001200 YES Predicted change in Energy=-8.288722D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0059 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0059 -DE/DX = 0.0 ! ! R3 R(1,4) 1.006 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.1622 -DE/DX = 0.0 ! ! A2 A(2,1,4) 116.1632 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.1584 -DE/DX = 0.0 ! ! A4 L(2,1,3,4,-2) 217.946 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.049848 -0.081746 0.032499 2 1 0 -0.020937 0.040244 1.028510 3 1 0 0.966083 0.038220 -0.365035 4 1 0 -0.514162 -0.813216 -0.365974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.005948 0.000000 3 H 1.005938 1.707683 0.000000 4 H 1.005951 1.707704 1.707651 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 Rotational constants (GHZ): 322.1884400 322.1667635 171.9568406 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.28486 -0.83204 -0.46685 -0.46684 -0.21973 Alpha virt. eigenvalues -- 0.08513 0.17594 0.17594 0.72280 0.74493 Alpha virt. eigenvalues -- 0.74496 0.86588 0.95544 0.95545 1.20514 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.841248 0.341212 0.341211 0.341210 2 H 0.341212 0.432653 -0.031081 -0.031079 3 H 0.341211 -0.031081 0.432662 -0.031084 4 H 0.341210 -0.031079 -0.031084 0.432661 Mulliken atomic charges: 1 1 N -0.864880 2 H 0.288296 3 H 0.288292 4 H 0.288292 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 26.5902 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6288 Y= -1.0936 Z= 0.4469 Tot= 1.3383 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.3510 YY= -7.7437 ZZ= -6.0158 XY= 1.1900 XZ= -0.4869 YZ= 0.8491 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3525 YY= -1.0402 ZZ= 0.6877 XY= 1.1900 XZ= -0.4869 YZ= 0.8491 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3696 YYY= 1.8109 ZZZ= 0.4482 XYY= -1.0906 XXY= 0.6060 XXZ= -0.9528 XZZ= -0.4348 YZZ= 0.7233 YYZ= -0.7500 XYZ= -0.1704 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.0457 YYYY= -9.4023 ZZZZ= -8.7800 XXXY= 0.0611 XXXZ= -0.3783 YYYX= 0.2580 YYYZ= 0.1760 ZZZX= -0.0017 ZZZY= 0.0041 XXYY= -3.1553 XXZZ= -3.2752 YYZZ= -3.3132 XXYZ= 0.0594 YYXZ= 0.2328 ZZXY= 0.0376 N-N= 1.197668303755D+01 E-N=-1.560074950655D+02 KE= 5.621216915689D+01 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G|H3N1|PCUSER|17-Feb-2009|0||# opt b3lyp/ 6-31g nosymm geom=connectivity||Ammonia (1.01A) Optimisation||0,1|N,0. 0498484741,-0.0817456963,0.0324988998|H,-0.0209367275,0.0402441302,1.0 285103245|H,0.9660834211,0.03822041,-0.36503486|H,-0.5141624865,-0.813 2155462,-0.3659741661||Version=IA32W-G03RevE.01|HF=-56.5318876|RMSD=1. 405e-009|RMSF=1.343e-005|Thermal=0.|Dipole=0.2473763,-0.4302592,0.1758 178|PG=C01 [X(H3N1)]||@ THOSE WITH THE GOLD MAKE THE RULES. -- PETER'S GOLDEN RULE Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 17 05:01:35 2009.