Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Input=/home/callan/butadiene/tutorialfiles/butadieneorbitals.com Output=/home/callan/butadiene/tutorialfiles/butadieneorbitals.log Initial command: /apps/gaussian/g03_d02-opt/l1.exe /tmp/pbs.2191550.cx1/Gau-20146.inp -scrdir=/tmp/pbs.2191550.cx1/ Entering Link 1 = /apps/gaussian/g03_d02-opt/l1.exe PID= 20147. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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 D.02, 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: AM64L-G03RevD.02 1-Mar-2006 3-Dec-2008 ****************************************** %mem=500MB %nproc=1 Will use up to 1 processors via shared memory. %chk=/work/callan/butadiene/tutorialfiles/butadieneorbitals.chk -------------------------------------------------- #P HF/sto-3g pop=full nosymm geom=check guess=read -------------------------------------------------- 1/29=2,38=1/1; 2/15=1,40=1/2; 3/6=3,11=9,16=1,25=1,30=1/1,2,3; 4/5=1/1; 5/5=2,32=1,38=6/2; 6/7=3,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Wed Dec 3 12:16:41 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l101.exe) --------------------------- butadiene HF/sto3g orbitals --------------------------- Redundant internal coordinates taken from checkpoint file: /work/callan/butadiene/tutorialfiles/butadieneorbitals.chk Charge = 0 Multiplicity = 1 C,0,0.6301702544,-0.3964352367,0. C,0,-0.6301702544,0.3964352367,0. C,0,-1.8319585467,-0.1336296485,0. C,0,1.8319585467,0.1336296485,0. H,0,-0.508065979,1.4739223899,0. H,0,-2.7265932148,0.4736177342,0. H,0,1.9862975953,1.2042426909,0. H,0,-1.9862975953,-1.2042426909,0. H,0,0.508065979,-1.4739223899,0. H,0,2.7265932148,-0.4736177342,0. Recover connectivity data from disk. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 1 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 1 1 1 1 1 1 AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Leave Link 101 at Wed Dec 3 12:16:41 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.630170 -0.396435 0.000000 2 6 0 -0.630170 0.396435 0.000000 3 6 0 -1.831959 -0.133630 0.000000 4 6 0 1.831959 0.133630 0.000000 5 1 0 -0.508066 1.473922 0.000000 6 1 0 -2.726593 0.473618 0.000000 7 1 0 1.986298 1.204243 0.000000 8 1 0 -1.986298 -1.204243 0.000000 9 1 0 0.508066 -1.473922 0.000000 10 1 0 2.726593 -0.473618 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488994 0.000000 3 C 2.476115 1.313493 0.000000 4 C 1.313493 2.476115 3.673652 0.000000 5 H 2.189479 1.084384 2.082526 2.696683 0.000000 6 H 3.467687 2.097843 1.081259 4.571213 2.433613 7 H 2.097916 2.738331 4.045860 1.081681 2.508900 8 H 2.738331 2.097916 1.081681 4.045860 3.059042 9 H 1.084384 2.189479 2.696683 2.082526 3.118062 10 H 2.097843 3.467687 4.571213 1.081259 3.775703 6 7 8 9 10 6 H 0.000000 7 H 4.769188 0.000000 8 H 1.833917 4.645677 0.000000 9 H 3.775703 3.059042 2.508900 0.000000 10 H 5.534844 1.833917 4.769188 2.433613 0.000000 Symmetry turned off by external request. Stoichiometry C4H6 Framework group C2H[SGH(C4H6)] Deg. of freedom 9 Full point group C2H Rotational constants (GHZ): 42.2870818 4.4512014 4.0272835 Leave Link 202 at Wed Dec 3 12:16:42 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l301.exe) Standard basis: STO-3G (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 26 basis functions, 78 primitive gaussians, 26 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.1021518482 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Dec 3 12:16:42 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 26 RedAO= T NBF= 26 NBsUse= 26 1.00D-06 NBFU= 26 Leave Link 302 at Wed Dec 3 12:16:42 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Dec 3 12:16:42 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l401.exe) Initial guess read from the checkpoint file: /work/callan/butadiene/tutorialfiles/butadieneorbitals.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Dec 3 12:16:43 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l502.exe) Warning! Cutoffs for single-point calculations used. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-04 within 128 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 integrals in memory in canonical form, NReq= 891385. IEnd= 19767 IEndB= 19767 NGot= 65536000 MDV= 65471786 LenX= 65471786 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -145.673298484333 DIIS: error= 1.13D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -145.673298484333 IErMin= 1 ErrMin= 1.13D-01 ErrMax= 1.13D-01 EMaxC= 1.00D-01 BMatC= 3.24D-01 BMatP= 3.24D-01 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.533 Goal= None Shift= 0.000 GapD= 0.533 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.28D-01 MaxDP=1.47D+00 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -148.587547971976 Delta-E= -2.914249487643 Rises=F Damp=T DIIS: error= 7.78D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -148.587547971976 IErMin= 2 ErrMin= 7.78D-02 ErrMax= 7.78D-02 EMaxC= 1.00D-01 BMatC= 1.43D-01 BMatP= 3.24D-01 IDIUse=3 WtCom= 2.22D-01 WtEn= 7.78D-01 Coeff-Com: -0.114D+01 0.214D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.252D+00 0.125D+01 Gap= 0.734 Goal= None Shift= 0.000 RMSDP=1.19D-01 MaxDP=7.49D-01 DE=-2.91D+00 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -152.998335877913 Delta-E= -4.410787905937 Rises=F Damp=F DIIS: error= 2.56D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -152.998335877913 IErMin= 3 ErrMin= 2.56D-02 ErrMax= 2.56D-02 EMaxC= 1.00D-01 BMatC= 1.25D-02 BMatP= 1.43D-01 IDIUse=3 WtCom= 7.44D-01 WtEn= 2.56D-01 Coeff-Com: 0.293D+00-0.729D+00 0.144D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.218D+00-0.542D+00 0.132D+01 Gap= 0.532 Goal= None Shift= 0.000 RMSDP=7.62D-03 MaxDP=4.45D-02 DE=-4.41D+00 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -153.019930729252 Delta-E= -0.021594851339 Rises=F Damp=F DIIS: error= 2.58D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -153.019930729252 IErMin= 4 ErrMin= 2.58D-03 ErrMax= 2.58D-03 EMaxC= 1.00D-01 BMatC= 3.18D-04 BMatP= 1.25D-02 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.58D-02 Coeff-Com: 0.421D-01-0.102D+00 0.103D+00 0.957D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.410D-01-0.991D-01 0.100D+00 0.958D+00 Gap= 0.532 Goal= None Shift= 0.000 RMSDP=1.06D-03 MaxDP=6.07D-03 DE=-2.16D-02 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -153.020330362278 Delta-E= -0.000399633026 Rises=F Damp=F DIIS: error= 1.08D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -153.020330362278 IErMin= 5 ErrMin= 1.08D-03 ErrMax= 1.08D-03 EMaxC= 1.00D-01 BMatC= 2.43D-05 BMatP= 3.18D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.08D-02 Coeff-Com: -0.119D-01 0.226D-01-0.354D-01 0.151D+00 0.873D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.117D-01 0.224D-01-0.350D-01 0.150D+00 0.875D+00 Gap= 0.532 Goal= None Shift= 0.000 RMSDP=2.65D-04 MaxDP=2.39D-03 DE=-4.00D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -153.020363697025 Delta-E= -0.000033334747 Rises=F Damp=F DIIS: error= 1.91D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -153.020363697025 IErMin= 6 ErrMin= 1.91D-04 ErrMax= 1.91D-04 EMaxC= 1.00D-01 BMatC= 1.22D-06 BMatP= 2.43D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.91D-03 Coeff-Com: -0.378D-03 0.121D-02-0.960D-03-0.592D-01 0.112D-01 0.105D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.378D-03 0.121D-02-0.958D-03-0.591D-01 0.111D-01 0.105D+01 Gap= 0.532 Goal= None Shift= 0.000 RMSDP=6.42D-05 MaxDP=3.27D-04 DE=-3.33D-05 OVMax= 0.00D+00 SCF Done: E(RHF) = -153.020363697 A.U. after 6 cycles Convg = 0.6424D-04 -V/T = 2.0067 S**2 = 0.0000 KE= 1.519945598746D+02 PE=-5.645111951815D+02 EE= 1.553941197617D+02 Leave Link 502 at Wed Dec 3 12:16:43 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.03206 -11.03184 -11.01817 -11.01815 -1.03527 Alpha occ. eigenvalues -- -0.95247 -0.76876 -0.70915 -0.59656 -0.59148 Alpha occ. eigenvalues -- -0.50458 -0.49787 -0.43245 -0.39911 -0.27618 Alpha virt. eigenvalues -- 0.25591 0.42024 0.57829 0.66966 0.68186 Alpha virt. eigenvalues -- 0.69630 0.70840 0.88548 0.93616 1.01896 Alpha virt. eigenvalues -- 1.10661 Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- -11.03206 -11.03184 -11.01817 -11.01815 -1.03527 1 1 C 1S 0.70081 0.70154 0.02492 -0.02359 -0.14890 2 2S 0.02975 0.02129 0.00702 -0.00627 0.38595 3 2PX -0.00168 0.00351 0.00294 -0.00307 0.00773 4 2PY 0.00198 -0.00106 0.00149 -0.00120 0.05293 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 C 1S -0.70081 0.70154 -0.02492 -0.02359 -0.14890 7 2S -0.02975 0.02129 -0.00702 -0.00627 0.38595 8 2PX -0.00168 -0.00351 0.00294 0.00307 -0.00773 9 2PY 0.00198 0.00106 0.00149 0.00120 -0.05293 10 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 C 1S -0.02528 0.02396 0.70115 0.70121 -0.10622 12 2S 0.00495 -0.00477 0.02605 0.02587 0.27268 13 2PX 0.00301 -0.00293 0.00126 0.00114 0.08207 14 2PY 0.00121 -0.00137 0.00053 0.00053 0.02928 15 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 C 1S 0.02528 0.02396 -0.70115 0.70121 -0.10622 17 2S -0.00495 -0.00477 -0.02605 0.02587 0.27268 18 2PX 0.00301 0.00293 0.00126 -0.00114 -0.08207 19 2PY 0.00121 0.00137 0.00053 -0.00053 -0.02928 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00490 -0.00483 0.00032 0.00018 0.08672 22 6 H 1S 0.00005 -0.00009 -0.00484 -0.00485 0.05631 23 7 H 1S -0.00004 -0.00015 0.00484 -0.00484 0.06141 24 8 H 1S 0.00004 -0.00015 -0.00484 -0.00484 0.06141 25 9 H 1S -0.00490 -0.00483 -0.00032 0.00018 0.08672 26 10 H 1S -0.00005 -0.00009 0.00484 -0.00485 0.05631 6 7 8 9 10 O O O O O EIGENVALUES -- -0.95247 -0.76876 -0.70915 -0.59656 -0.59148 1 1 C 1S 0.09927 0.08555 -0.09464 0.04096 -0.00715 2 2S -0.26028 -0.25900 0.29057 -0.11749 0.01923 3 2PX -0.15248 0.19301 0.00614 -0.16981 0.18995 4 2PY -0.02024 0.00214 -0.21577 -0.20424 -0.21613 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 C 1S -0.09927 0.08555 0.09464 -0.04096 -0.00715 7 2S 0.26028 -0.25900 -0.29057 0.11749 0.01923 8 2PX -0.15248 -0.19301 0.00614 -0.16981 -0.18995 9 2PY -0.02024 -0.00214 -0.21577 -0.20424 0.21613 10 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 C 1S -0.14536 -0.11942 -0.05524 0.01912 0.00684 12 2S 0.38509 0.35318 0.17313 -0.08168 -0.03135 13 2PX 0.06795 -0.12299 -0.09661 0.35674 -0.03667 14 2PY 0.03576 -0.02156 -0.15397 -0.04009 0.32102 15 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 C 1S 0.14536 -0.11942 0.05524 -0.01912 0.00684 17 2S -0.38509 0.35318 -0.17313 0.08168 -0.03135 18 2PX 0.06795 0.12299 -0.09661 0.35674 0.03667 19 2PY 0.03576 0.02156 -0.15397 -0.04009 -0.32102 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.06190 -0.10700 -0.25823 -0.11555 0.15262 22 6 H 1S 0.10306 0.18574 0.06646 -0.28301 0.15263 23 7 H 1S -0.09835 0.15437 -0.18145 0.04103 -0.25469 24 8 H 1S 0.09835 0.15437 0.18145 -0.04103 -0.25469 25 9 H 1S -0.06190 -0.10700 0.25823 0.11555 0.15262 26 10 H 1S -0.10306 0.18574 -0.06646 0.28301 0.15263 11 12 13 14 15 O O O O O EIGENVALUES -- -0.50458 -0.49787 -0.43245 -0.39911 -0.27618 1 1 C 1S -0.00174 -0.02105 -0.02079 0.00000 0.00000 2 2S -0.01676 0.08561 0.08402 0.00000 0.00000 3 2PX 0.32761 -0.12464 -0.23442 0.00000 0.00000 4 2PY 0.19267 -0.16537 0.32522 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.47508 -0.40407 6 2 C 1S -0.00174 0.02105 -0.02079 0.00000 0.00000 7 2S -0.01676 -0.08561 0.08402 0.00000 0.00000 8 2PX -0.32761 -0.12464 0.23442 0.00000 0.00000 9 2PY -0.19267 -0.16537 -0.32522 0.00000 0.00000 10 2PZ 0.00000 0.00000 0.00000 0.47508 0.40407 11 3 C 1S -0.02658 -0.00624 0.00050 0.00000 0.00000 12 2S 0.06942 0.01197 0.00595 0.00000 0.00000 13 2PX 0.35213 -0.01962 -0.12840 0.00000 0.00000 14 2PY 0.09395 0.36088 0.20082 0.00000 0.00000 15 2PZ 0.00000 0.00000 0.00000 0.37123 0.52076 16 4 C 1S -0.02658 0.00624 0.00050 0.00000 0.00000 17 2S 0.06942 -0.01197 0.00595 0.00000 0.00000 18 2PX -0.35213 -0.01962 0.12840 0.00000 0.00000 19 2PY -0.09395 0.36088 -0.20082 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.37123 -0.52076 21 5 H 1S -0.22162 -0.20219 -0.29282 0.00000 0.00000 22 6 H 1S -0.18294 0.21918 0.24499 0.00000 0.00000 23 7 H 1S -0.10318 0.32273 -0.21741 0.00000 0.00000 24 8 H 1S -0.10318 -0.32273 -0.21741 0.00000 0.00000 25 9 H 1S -0.22162 0.20219 -0.29282 0.00000 0.00000 26 10 H 1S -0.18294 -0.21918 0.24499 0.00000 0.00000 16 17 18 19 20 V V V V V EIGENVALUES -- 0.25591 0.42024 0.57829 0.66966 0.68186 1 1 C 1S 0.00000 0.00000 -0.02700 0.08059 -0.16848 2 2S 0.00000 0.00000 0.15984 -0.53296 1.03450 3 2PX 0.00000 0.00000 -0.23545 -0.02159 -0.45320 4 2PY 0.00000 0.00000 0.54953 0.38449 -0.10001 5 2PZ -0.47514 0.69851 0.00000 0.00000 0.00000 6 2 C 1S 0.00000 0.00000 0.02700 0.08059 0.16848 7 2S 0.00000 0.00000 -0.15984 -0.53296 -1.03450 8 2PX 0.00000 0.00000 -0.23545 0.02159 -0.45320 9 2PY 0.00000 0.00000 0.54953 -0.38449 -0.10001 10 2PZ -0.47514 -0.69851 0.00000 0.00000 0.00000 11 3 C 1S 0.00000 0.00000 -0.01821 -0.00703 -0.05540 12 2S 0.00000 0.00000 0.11489 0.03584 0.32357 13 2PX 0.00000 0.00000 -0.09737 0.38696 -0.04407 14 2PY 0.00000 0.00000 0.45746 -0.37339 0.07598 15 2PZ 0.62838 0.51250 0.00000 0.00000 0.00000 16 4 C 1S 0.00000 0.00000 0.01821 -0.00703 0.05540 17 2S 0.00000 0.00000 -0.11489 0.03584 -0.32357 18 2PX 0.00000 0.00000 -0.09737 -0.38696 -0.04407 19 2PY 0.00000 0.00000 0.45746 0.37339 0.07598 20 2PZ 0.62838 -0.51250 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 0.00000 -0.47274 0.62574 0.67989 22 6 H 1S 0.00000 0.00000 -0.44665 0.49146 -0.26975 23 7 H 1S 0.00000 0.00000 -0.40918 -0.37201 0.08239 24 8 H 1S 0.00000 0.00000 0.40918 -0.37201 -0.08239 25 9 H 1S 0.00000 0.00000 0.47274 0.62574 -0.67989 26 10 H 1S 0.00000 0.00000 0.44665 0.49146 0.26975 21 22 23 24 25 V V V V V EIGENVALUES -- 0.69630 0.70840 0.88548 0.93616 1.01896 1 1 C 1S 0.01580 0.02232 0.08321 -0.09704 -0.02591 2 2S -0.11646 -0.11592 -0.59520 0.71346 0.24646 3 2PX 0.29606 -0.10879 -0.22144 0.23091 0.83646 4 2PY 0.08148 -0.03087 0.44678 0.56994 -0.34972 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 C 1S -0.01580 0.02232 0.08321 0.09704 0.02591 7 2S 0.11646 -0.11592 -0.59520 -0.71346 -0.24646 8 2PX 0.29606 0.10879 0.22144 0.23091 0.83646 9 2PY 0.08148 0.03087 -0.44678 0.56994 -0.34972 10 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 C 1S -0.14182 -0.14066 -0.03431 -0.05835 -0.04785 12 2S 0.92575 0.91032 0.23831 0.44104 0.38438 13 2PX -0.27711 -0.34393 -0.04877 0.81042 0.30468 14 2PY -0.18597 -0.22737 0.70044 -0.19015 0.66431 15 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 C 1S 0.14182 -0.14066 -0.03431 0.05835 0.04785 17 2S -0.92575 0.91032 0.23831 -0.44104 -0.38438 18 2PX -0.27711 0.34393 0.04877 0.81042 0.30468 19 2PY -0.18597 0.22737 -0.70044 -0.19015 0.66431 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S -0.17687 0.07770 0.54220 -0.17281 0.26976 22 6 H 1S -0.55564 -0.58177 -0.44993 0.41908 -0.22167 23 7 H 1S 0.65860 -0.69692 0.41744 0.22495 -0.37738 24 8 H 1S -0.65860 -0.69692 0.41744 -0.22495 0.37738 25 9 H 1S 0.17687 0.07770 0.54220 0.17281 -0.26976 26 10 H 1S 0.55564 -0.58177 -0.44993 -0.41908 0.22167 26 V EIGENVALUES -- 1.10661 1 1 C 1S 0.06515 2 2S -0.53654 3 2PX -0.72838 4 2PY -0.60672 5 2PZ 0.00000 6 2 C 1S 0.06515 7 2S -0.53654 8 2PX 0.72838 9 2PY 0.60672 10 2PZ 0.00000 11 3 C 1S -0.07976 12 2S 0.65897 13 2PX 0.73652 14 2PY 0.21331 15 2PZ 0.00000 16 4 C 1S -0.07976 17 2S 0.65897 18 2PX -0.73652 19 2PY -0.21331 20 2PZ 0.00000 21 5 H 1S -0.28294 22 6 H 1S 0.11045 23 7 H 1S -0.00789 24 8 H 1S -0.00789 25 9 H 1S -0.28294 26 10 H 1S 0.11045 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.07076 2 2S -0.21064 0.79696 3 2PX -0.00063 -0.03545 0.60674 4 2PY 0.00196 -0.01543 0.00742 0.61689 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.77794 6 2 C 1S 0.02001 -0.05494 0.08399 -0.05783 0.00000 7 2S -0.05494 0.10000 -0.23834 0.17463 0.00000 8 2PX -0.08399 0.23834 -0.33607 0.22081 0.00000 9 2PY 0.05783 -0.17463 0.22081 -0.15275 0.00000 10 2PZ 0.00000 0.00000 0.00000 0.00000 0.12484 11 3 C 1S -0.00536 0.01968 -0.02400 -0.00040 0.00000 12 2S 0.01600 -0.05347 0.08073 0.01370 0.00000 13 2PX 0.02109 -0.08638 0.09259 -0.02409 0.00000 14 2PY -0.00813 0.03985 -0.00766 -0.00690 0.00000 15 2PZ 0.00000 0.00000 0.00000 0.00000 -0.06813 16 4 C 1S 0.02878 -0.07301 -0.10986 -0.05233 0.00000 17 2S -0.07345 0.10242 0.26156 0.13530 0.00000 18 2PX 0.11112 -0.27063 -0.36894 -0.17647 0.00000 19 2PY 0.04711 -0.11345 -0.17061 -0.06905 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.77357 21 5 H 1S 0.02695 -0.10321 0.07764 -0.11007 0.00000 22 6 H 1S -0.02132 0.08942 -0.09331 0.03990 0.00000 23 7 H 1S 0.02595 -0.08395 -0.06845 -0.10510 0.00000 24 8 H 1S 0.01641 -0.06681 0.06472 -0.02270 0.00000 25 9 H 1S -0.10725 0.27570 -0.05752 -0.55612 0.00000 26 10 H 1S 0.02807 -0.08845 -0.11498 0.01940 0.00000 6 7 8 9 10 6 2 C 1S 2.07076 7 2S -0.21064 0.79696 8 2PX 0.00063 0.03545 0.60674 9 2PY -0.00196 0.01543 0.00742 0.61689 10 2PZ 0.00000 0.00000 0.00000 0.00000 0.77794 11 3 C 1S 0.02878 -0.07301 0.10986 0.05233 0.00000 12 2S -0.07345 0.10242 -0.26156 -0.13530 0.00000 13 2PX -0.11112 0.27063 -0.36894 -0.17647 0.00000 14 2PY -0.04711 0.11345 -0.17061 -0.06905 0.00000 15 2PZ 0.00000 0.00000 0.00000 0.00000 0.77357 16 4 C 1S -0.00536 0.01968 0.02400 0.00040 0.00000 17 2S 0.01600 -0.05347 -0.08073 -0.01370 0.00000 18 2PX -0.02109 0.08638 0.09259 -0.02409 0.00000 19 2PY 0.00813 -0.03985 -0.00766 -0.00690 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.06813 21 5 H 1S -0.10725 0.27570 0.05752 0.55612 0.00000 22 6 H 1S 0.02807 -0.08845 0.11498 -0.01940 0.00000 23 7 H 1S 0.01641 -0.06681 -0.06472 0.02270 0.00000 24 8 H 1S 0.02595 -0.08395 0.06845 0.10510 0.00000 25 9 H 1S 0.02695 -0.10321 -0.07764 0.11007 0.00000 26 10 H 1S -0.02132 0.08942 0.09331 -0.03990 0.00000 11 12 13 14 15 11 3 C 1S 2.07081 12 2S -0.20844 0.78281 13 2PX 0.00047 -0.03214 0.61062 14 2PY 0.00045 -0.01445 -0.00697 0.62073 15 2PZ 0.00000 0.00000 0.00000 0.00000 0.81801 16 4 C 1S 0.00345 -0.01227 -0.01237 -0.00206 0.00000 17 2S -0.01227 0.03968 0.04741 0.00664 0.00000 18 2PX 0.01237 -0.04741 -0.04418 -0.00932 0.00000 19 2PY 0.00206 -0.00664 -0.00932 0.00659 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.26677 21 5 H 1S 0.02956 -0.09970 -0.06767 -0.10427 0.00000 22 6 H 1S -0.10873 0.28322 -0.44877 0.32510 0.00000 23 7 H 1S -0.00195 0.00403 0.01226 0.00519 0.00000 24 8 H 1S -0.10790 0.27864 -0.06438 -0.55178 0.00000 25 9 H 1S 0.01189 -0.04442 -0.03532 0.00115 0.00000 26 10 H 1S 0.00659 -0.02402 -0.03002 -0.01048 0.00000 16 17 18 19 20 16 4 C 1S 2.07081 17 2S -0.20844 0.78281 18 2PX -0.00047 0.03214 0.61062 19 2PY -0.00045 0.01445 -0.00697 0.62073 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.81801 21 5 H 1S 0.01189 -0.04442 0.03532 -0.00115 0.00000 22 6 H 1S 0.00659 -0.02402 0.03002 0.01048 0.00000 23 7 H 1S -0.10790 0.27864 0.06438 0.55178 0.00000 24 8 H 1S -0.00195 0.00403 -0.01226 -0.00519 0.00000 25 9 H 1S 0.02956 -0.09970 0.06767 0.10427 0.00000 26 10 H 1S -0.10873 0.28322 0.44877 -0.32510 0.00000 21 22 23 24 25 21 5 H 1S 0.60383 22 6 H 1S -0.09058 0.59536 23 7 H 1S 0.01448 -0.00841 0.59772 24 8 H 1S 0.13138 -0.15603 0.00389 0.59772 25 9 H 1S 0.10474 -0.00099 0.13138 0.01448 0.60383 26 10 H 1S -0.00099 0.02255 -0.15603 -0.00841 -0.09058 26 26 10 H 1S 0.59536 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.07076 2 2S -0.05232 0.79696 3 2PX 0.00000 0.00000 0.60674 4 2PY 0.00000 0.00000 0.00000 0.61689 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.77794 6 2 C 1S 0.00000 -0.00166 -0.00358 -0.00155 0.00000 7 2S -0.00166 0.03217 0.07167 0.03304 0.00000 8 2PX -0.00358 0.07167 0.06004 0.04994 0.00000 9 2PY -0.00155 0.03304 0.04994 -0.00589 0.00000 10 2PZ 0.00000 0.00000 0.00000 0.00000 0.02258 11 3 C 1S 0.00000 0.00003 0.00008 0.00000 0.00000 12 2S 0.00002 -0.00288 -0.00646 0.00012 0.00000 13 2PX 0.00007 -0.00691 -0.01003 -0.00034 0.00000 14 2PY 0.00000 -0.00034 -0.00011 -0.00014 0.00000 15 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00152 16 4 C 1S 0.00000 -0.00336 -0.00768 -0.00161 0.00000 17 2S -0.00338 0.04193 0.10016 0.02285 0.00000 18 2PX -0.00777 0.10363 0.08601 0.03750 0.00000 19 2PY -0.00145 0.01916 0.03626 -0.01070 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.19236 21 5 H 1S 0.00013 -0.00944 -0.00480 -0.01118 0.00000 22 6 H 1S 0.00000 0.00050 0.00085 0.00009 0.00000 23 7 H 1S 0.00016 -0.00907 -0.00608 -0.01102 0.00000 24 8 H 1S 0.00002 -0.00205 -0.00278 0.00030 0.00000 25 9 H 1S -0.00677 0.13619 0.00304 0.25927 0.00000 26 10 H 1S 0.00018 -0.00956 -0.01580 -0.00010 0.00000 6 7 8 9 10 6 2 C 1S 2.07076 7 2S -0.05232 0.79696 8 2PX 0.00000 0.00000 0.60674 9 2PY 0.00000 0.00000 0.00000 0.61689 10 2PZ 0.00000 0.00000 0.00000 0.00000 0.77794 11 3 C 1S 0.00000 -0.00336 -0.00768 -0.00161 0.00000 12 2S -0.00338 0.04193 0.10016 0.02285 0.00000 13 2PX -0.00777 0.10363 0.08601 0.03750 0.00000 14 2PY -0.00145 0.01916 0.03626 -0.01070 0.00000 15 2PZ 0.00000 0.00000 0.00000 0.00000 0.19236 16 4 C 1S 0.00000 0.00003 0.00008 0.00000 0.00000 17 2S 0.00002 -0.00288 -0.00646 0.00012 0.00000 18 2PX 0.00007 -0.00691 -0.01003 -0.00034 0.00000 19 2PY 0.00000 -0.00034 -0.00011 -0.00014 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00152 21 5 H 1S -0.00677 0.13619 0.00304 0.25927 0.00000 22 6 H 1S 0.00018 -0.00956 -0.01580 -0.00010 0.00000 23 7 H 1S 0.00002 -0.00205 -0.00278 0.00030 0.00000 24 8 H 1S 0.00016 -0.00907 -0.00608 -0.01102 0.00000 25 9 H 1S 0.00013 -0.00944 -0.00480 -0.01118 0.00000 26 10 H 1S 0.00000 0.00050 0.00085 0.00009 0.00000 11 12 13 14 15 11 3 C 1S 2.07081 12 2S -0.05177 0.78281 13 2PX 0.00000 0.00000 0.61062 14 2PY 0.00000 0.00000 0.00000 0.62073 15 2PZ 0.00000 0.00000 0.00000 0.00000 0.81801 16 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00010 0.00022 0.00000 0.00000 18 2PX 0.00000 0.00022 0.00038 0.00001 0.00000 19 2PY 0.00000 0.00000 0.00001 0.00001 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00022 21 5 H 1S 0.00019 -0.01107 -0.00606 -0.01133 0.00000 22 6 H 1S -0.00691 0.14042 0.17461 0.08586 0.00000 23 7 H 1S 0.00000 0.00000 0.00003 0.00000 0.00000 24 8 H 1S -0.00685 0.13808 0.00432 0.25675 0.00000 25 9 H 1S 0.00001 -0.00149 -0.00149 -0.00003 0.00000 26 10 H 1S 0.00000 -0.00001 -0.00001 0.00000 0.00000 16 17 18 19 20 16 4 C 1S 2.07081 17 2S -0.05177 0.78281 18 2PX 0.00000 0.00000 0.61062 19 2PY 0.00000 0.00000 0.00000 0.62073 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.81801 21 5 H 1S 0.00001 -0.00149 -0.00149 -0.00003 0.00000 22 6 H 1S 0.00000 -0.00001 -0.00001 0.00000 0.00000 23 7 H 1S -0.00685 0.13808 0.00432 0.25675 0.00000 24 8 H 1S 0.00000 0.00000 0.00003 0.00000 0.00000 25 9 H 1S 0.00019 -0.01107 -0.00606 -0.01133 0.00000 26 10 H 1S -0.00691 0.14042 0.17461 0.08586 0.00000 21 22 23 24 25 21 5 H 1S 0.60383 22 6 H 1S -0.00508 0.59536 23 7 H 1S 0.00071 0.00000 0.59772 24 8 H 1S 0.00212 -0.02428 0.00000 0.59772 25 9 H 1S 0.00149 0.00000 0.00212 0.00071 0.60383 26 10 H 1S 0.00000 0.00000 -0.02428 0.00000 -0.00508 26 26 10 H 1S 0.59536 Gross orbital populations: 1 1 1 C 1S 1.99287 2 2S 1.13770 3 2PX 0.95747 4 2PY 0.97746 5 2PZ 0.99137 6 2 C 1S 1.99287 7 2S 1.13770 8 2PX 0.95747 9 2PY 0.97746 10 2PZ 0.99137 11 3 C 1S 1.99294 12 2S 1.14966 13 2PX 0.98479 14 2PY 0.99467 15 2PZ 1.00863 16 4 C 1S 1.99294 17 2S 1.14966 18 2PX 0.98479 19 2PY 0.99467 20 2PZ 1.00863 21 5 H 1S 0.93825 22 6 H 1S 0.93612 23 7 H 1S 0.93807 24 8 H 1S 0.93807 25 9 H 1S 0.93825 26 10 H 1S 0.93612 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.764654 0.404618 -0.028395 0.603898 -0.025288 0.001445 2 C 0.404618 4.764654 0.603898 -0.028395 0.391738 -0.025276 3 C -0.028395 0.603898 4.799437 0.000722 -0.028265 0.393982 4 C 0.603898 -0.028395 0.000722 4.799437 -0.002997 -0.000020 5 H -0.025288 0.391738 -0.028265 -0.002997 0.603830 -0.005075 6 H 0.001445 -0.025276 0.393982 -0.000020 -0.005075 0.595356 7 H -0.026012 -0.004513 0.000034 0.392296 0.000705 -0.000002 8 H -0.004513 -0.026012 0.392296 0.000034 0.002116 -0.024282 9 H 0.391738 -0.025288 -0.002997 -0.028265 0.001486 -0.000003 10 H -0.025276 0.001445 -0.000020 0.393982 -0.000003 0.000000 7 8 9 10 1 C -0.026012 -0.004513 0.391738 -0.025276 2 C -0.004513 -0.026012 -0.025288 0.001445 3 C 0.000034 0.392296 -0.002997 -0.000020 4 C 0.392296 0.000034 -0.028265 0.393982 5 H 0.000705 0.002116 0.001486 -0.000003 6 H -0.000002 -0.024282 -0.000003 0.000000 7 H 0.597725 0.000001 0.002116 -0.024282 8 H 0.000001 0.597725 0.000705 -0.000002 9 H 0.002116 0.000705 0.603830 -0.005075 10 H -0.024282 -0.000002 -0.005075 0.595356 Mulliken atomic charges: 1 1 C -0.056869 2 C -0.056869 3 C -0.130691 4 C -0.130691 5 H 0.061753 6 H 0.063875 7 H 0.061932 8 H 0.061932 9 H 0.061753 10 H 0.063875 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.004885 2 C 0.004885 3 C -0.004885 4 C -0.004885 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 330.8760 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.5588 YY= -22.1667 ZZ= -25.1454 XY= 0.0225 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7315 YY= 1.1236 ZZ= -1.8551 XY= 0.0225 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -325.7399 YYYY= -58.2047 ZZZZ= -20.3416 XXXY= -6.6284 XXXZ= 0.0000 YYYX= 0.2992 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -63.9216 XXZZ= -63.8036 YYZZ= -14.6700 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.4192 N-N= 1.041021518482D+02 E-N=-5.645118892852D+02 KE= 1.519945598746D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -11.03206 15.62422 2 O -11.03184 15.65544 3 O -11.01817 15.63907 4 O -11.01815 15.63960 5 O -1.03527 1.43685 6 O -0.95247 1.48238 7 O -0.76876 1.31572 8 O -0.70915 1.06950 9 O -0.59656 1.08449 10 O -0.59148 0.96665 11 O -0.50458 1.30620 12 O -0.49787 1.07305 13 O -0.43245 1.18303 14 O -0.39911 1.16589 15 O -0.27618 1.35517 16 V 0.25591 1.74220 17 V 0.42024 2.01784 18 V 0.57829 2.03459 19 V 0.66966 2.17837 20 V 0.68186 2.84742 21 V 0.69630 2.45625 22 V 0.70840 2.44505 23 V 0.88548 2.69897 24 V 0.93616 3.14276 25 V 1.01896 3.12003 26 V 1.10661 3.51453 Total kinetic energy from orbitals= 1.519945598746D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Dec 3 12:16:43 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l9999.exe) 1\1\GINC-CX1-3-1-4\SP\RHF\STO-3G\C4H6\CALLAN\03-Dec-2008\0\\#P HF/sto- 3g pop=full nosymm geom=check guess=read\\butadiene HF/sto3g orbitals\ \0,1\C,0,0.6301702544,-0.3964352367,0.\C,0,-0.6301702544,0.3964352367, 0.\C,0,-1.8319585467,-0.1336296485,0.\C,0,1.8319585467,0.1336296485,0. \H,0,-0.508065979,1.4739223899,0.\H,0,-2.7265932148,0.4736177342,0.\H, 0,1.9862975953,1.2042426909,0.\H,0,-1.9862975953,-1.2042426909,0.\H,0, 0.508065979,-1.4739223899,0.\H,0,2.7265932148,-0.4736177342,0.\\Versio n=AM64L-G03RevD.02\HF=-153.0203637\RMSD=6.424e-05\Thermal=0.\Dipole=0. ,0.,0.\PG=C02H [SGH(C4H6)]\\@ A MUSTACHE HAIR ACROSS A CHIP IS LIKE A REDWOOD TREE FALLING THROUGH A HOUSING PROJECT. - AN IBM MANAGER IN EAST FISHKILL, NEW YORK AS QUOTED IN "FROM SANDS TO CIRCUITS", IBM INNOVATION JANUARY 1985. Job cpu time: 0 days 0 hours 0 minutes 0.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Wed Dec 3 12:16:44 2008.