Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Input=/home/callan/butadiene-hf.com Output=/home/callan/butadiene-hf.log Initial command: /apps/gaussian/g03_d02-opt/l1.exe /tmp/pbs.2120869.cx1/Gau-22466.inp -scrdir=/tmp/pbs.2120869.cx1/ Entering Link 1 = /apps/gaussian/g03_d02-opt/l1.exe PID= 22472. 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 4-Nov-2008 ****************************************** %mem=500MB %nproc=1 Will use up to 1 processors via shared memory. %chk=/home/callan/butadiene-hf.chk ------------------------------- # HF/sto-3g pop=full nosymm opt ------------------------------- 1/18=20,38=1/1,3; 2/9=110,15=1,17=6,18=5,40=1/2; 3/6=3,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7/30=1/1,2,3,16; 1/18=20/3(3); 2/9=110,15=1/2; 6/7=3,19=2,28=1/1; 99//99; 2/9=110,15=1/2; 3/6=3,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/18=20/3(-5); 2/9=110,15=1/2; 6/7=3,19=2,28=1/1; 99/9=1/99; --------- butadiene --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -6.9442 -0.24159 -0.0177 C -8.48374 -0.27909 -0.01967 C -9.13257 -1.46888 -0.01671 C -6.29538 0.94819 -0.02065 H -9.04115 0.63425 -0.02338 H -10.20225 -1.49493 -0.01809 H -6.85278 1.86153 -0.02435 H -8.57517 -2.38222 -0.013 H -6.3868 -1.15493 -0.01399 H -5.2257 0.97425 -0.01927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,4) 1.3552 estimate D2E/DX2 ! ! R3 R(1,9) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.3552 estimate D2E/DX2 ! ! R5 R(2,5) 1.07 estimate D2E/DX2 ! ! R6 R(3,6) 1.07 estimate D2E/DX2 ! ! R7 R(3,8) 1.07 estimate D2E/DX2 ! ! R8 R(4,7) 1.07 estimate D2E/DX2 ! ! R9 R(4,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,9) 120.0 estimate D2E/DX2 ! ! A3 A(4,1,9) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,5) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,5) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,6) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,8) 120.0 estimate D2E/DX2 ! ! A9 A(6,3,8) 120.0 estimate D2E/DX2 ! ! A10 A(1,4,7) 120.0 estimate D2E/DX2 ! ! A11 A(1,4,10) 120.0 estimate D2E/DX2 ! ! A12 A(7,4,10) 120.0 estimate D2E/DX2 ! ! D1 D(4,1,2,3) -179.9998 estimate D2E/DX2 ! ! D2 D(4,1,2,5) 0.0002 estimate D2E/DX2 ! ! D3 D(9,1,2,3) 0.0001 estimate D2E/DX2 ! ! D4 D(9,1,2,5) -179.9999 estimate D2E/DX2 ! ! D5 D(2,1,4,7) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,4,10) 179.9999 estimate D2E/DX2 ! ! D7 D(9,1,4,7) -179.9999 estimate D2E/DX2 ! ! D8 D(9,1,4,10) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,6) -180.0 estimate D2E/DX2 ! ! D10 D(1,2,3,8) 0.0 estimate D2E/DX2 ! ! D11 D(5,2,3,6) 0.0 estimate D2E/DX2 ! ! D12 D(5,2,3,8) -179.9999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.944202 -0.241591 -0.017695 2 6 0 -8.483744 -0.279092 -0.019672 3 6 0 -9.132569 -1.468875 -0.016714 4 6 0 -6.295378 0.948193 -0.020649 5 1 0 -9.041146 0.634248 -0.023380 6 1 0 -10.202251 -1.494931 -0.018087 7 1 0 -6.852780 1.861532 -0.024355 8 1 0 -8.575167 -2.382215 -0.013004 9 1 0 -6.386801 -1.154931 -0.013988 10 1 0 -5.225696 0.974248 -0.019275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.509019 1.355200 0.000000 4 C 1.355200 2.509019 3.727182 0.000000 5 H 2.272510 1.070000 2.105120 2.763659 0.000000 6 H 3.490808 2.105120 1.070000 4.607875 2.425200 7 H 2.105120 2.691159 4.035977 1.070000 2.509019 8 H 2.691159 2.105120 1.070000 4.035977 3.052261 9 H 1.070000 2.272510 2.763659 2.105120 3.201062 10 H 2.105120 3.490808 4.607875 1.070000 3.830571 6 7 8 9 10 6 H 0.000000 7 H 4.741818 0.000000 8 H 1.853294 4.579972 0.000000 9 H 3.830571 3.052261 2.509019 0.000000 10 H 5.555442 1.853294 4.741818 2.425200 0.000000 Symmetry turned off by external request. Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 Rotational constants (GHZ): 38.7833696 4.3628860 3.9217174 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 102.5091104405 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 26 RedAO= T NBF= 26 NBsUse= 26 1.00D-06 NBFU= 26 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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= 891385. SCF Done: E(RHF) = -153.009921749 A.U. after 9 cycles Convg = 0.8340D-08 -V/T = 2.0075 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.03024 -11.02992 -11.01316 -11.01315 -1.01838 Alpha occ. eigenvalues -- -0.94050 -0.76223 -0.71463 -0.59346 -0.58431 Alpha occ. eigenvalues -- -0.50543 -0.49195 -0.43806 -0.37906 -0.26361 Alpha virt. eigenvalues -- 0.24976 0.39466 0.60390 0.64203 0.69415 Alpha virt. eigenvalues -- 0.69614 0.71012 0.88768 0.90682 0.98743 Alpha virt. eigenvalues -- 1.03958 Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- -11.03024 -11.02992 -11.01316 -11.01315 -1.01838 1 1 C 1S -0.70117 0.70191 0.01406 -0.01240 -0.14491 2 2S -0.02876 0.02109 0.00604 -0.00555 0.38489 3 2PX 0.00219 0.00354 0.00148 -0.00162 -0.01969 4 2PY -0.00067 0.00086 0.00295 -0.00274 0.04589 5 2PZ 0.00001 0.00000 -0.00001 0.00001 -0.00017 6 2 C 1S 0.70118 0.70191 -0.01406 -0.01240 -0.14491 7 2S 0.02876 0.02109 -0.00604 -0.00555 0.38489 8 2PX 0.00219 -0.00354 0.00148 0.00162 0.01969 9 2PY -0.00067 -0.00086 0.00295 0.00274 -0.04589 10 2PZ 0.00001 0.00000 -0.00001 -0.00001 0.00018 11 3 C 1S 0.01450 0.01288 0.70149 0.70151 -0.10698 12 2S -0.00492 -0.00472 0.02571 0.02554 0.27919 13 2PX -0.00155 -0.00146 0.00053 0.00043 0.04388 14 2PY -0.00281 -0.00287 0.00092 0.00084 0.06684 15 2PZ 0.00001 0.00001 0.00000 0.00000 -0.00016 16 4 C 1S -0.01450 0.01288 -0.70147 0.70153 -0.10698 17 2S 0.00492 -0.00472 -0.02571 0.02555 0.27919 18 2PX -0.00155 0.00146 0.00053 -0.00043 -0.04388 19 2PY -0.00281 0.00287 0.00092 -0.00084 -0.06684 20 2PZ 0.00001 -0.00001 0.00000 0.00000 0.00016 21 5 H 1S -0.00497 -0.00492 0.00019 0.00014 0.09166 22 6 H 1S 0.00002 -0.00005 -0.00492 -0.00492 0.06173 23 7 H 1S -0.00004 -0.00015 0.00492 -0.00492 0.06741 24 8 H 1S 0.00004 -0.00015 -0.00492 -0.00492 0.06741 25 9 H 1S 0.00497 -0.00492 -0.00019 0.00014 0.09166 26 10 H 1S -0.00002 -0.00005 0.00492 -0.00492 0.06173 6 7 8 9 10 O O O O O EIGENVALUES -- -0.94050 -0.76223 -0.71463 -0.59346 -0.58431 1 1 C 1S 0.09674 0.08914 -0.09754 -0.00473 0.04397 2 2S -0.26017 -0.27485 0.30037 0.01032 -0.13526 3 2PX -0.10576 0.12828 0.12765 0.26160 -0.02246 4 2PY -0.09595 0.10913 -0.16978 -0.08562 -0.24763 5 2PZ 0.00017 -0.00018 0.00072 0.00063 0.00077 6 2 C 1S -0.09674 0.08914 0.09754 -0.00473 -0.04397 7 2S 0.26017 -0.27485 -0.30037 0.01032 0.13526 8 2PX -0.10576 -0.12828 0.12765 -0.26160 -0.02246 9 2PY -0.09595 -0.10913 -0.16978 0.08562 -0.24763 10 2PZ 0.00017 0.00018 0.00072 -0.00063 0.00077 11 3 C 1S -0.14447 -0.11787 -0.05726 0.00612 0.01753 12 2S 0.38957 0.35170 0.17722 -0.02440 -0.06949 13 2PX 0.02617 -0.08563 0.01629 -0.24962 0.32923 14 2PY 0.06121 -0.09930 -0.16795 0.19975 0.16165 15 2PZ -0.00016 0.00020 0.00056 -0.00099 -0.00007 16 4 C 1S 0.14447 -0.11787 0.05726 0.00612 -0.01753 17 2S -0.38957 0.35170 -0.17722 -0.02440 0.06949 18 2PX 0.02617 0.08563 0.01629 0.24962 0.32923 19 2PY 0.06121 0.09930 -0.16795 -0.19975 0.16165 20 2PZ -0.00016 -0.00020 0.00056 0.00098 -0.00007 21 5 H 1S 0.06785 -0.12004 -0.26332 0.16315 -0.09564 22 6 H 1S 0.10999 0.18873 0.06648 0.18128 -0.30237 23 7 H 1S -0.10454 0.15847 -0.17687 -0.24330 0.00502 24 8 H 1S 0.10454 0.15847 0.17687 -0.24330 -0.00502 25 9 H 1S -0.06785 -0.12004 0.26332 0.16315 0.09564 26 10 H 1S -0.10999 0.18873 -0.06648 0.18128 0.30237 11 12 13 14 15 O O O O O EIGENVALUES -- -0.50543 -0.49195 -0.43806 -0.37906 -0.26361 1 1 C 1S -0.01500 -0.00605 0.02180 0.00000 0.00000 2 2S 0.06022 0.00730 -0.09792 0.00000 0.00000 3 2PX -0.00854 0.07274 0.42396 -0.00065 0.00055 4 2PY -0.23001 0.36399 -0.02680 0.00154 -0.00131 5 2PZ 0.00073 -0.00107 0.00066 0.47759 -0.40560 6 2 C 1S 0.01500 -0.00605 0.02180 0.00000 0.00000 7 2S -0.06022 0.00730 -0.09792 0.00000 0.00000 8 2PX -0.00854 -0.07274 -0.42396 -0.00065 -0.00055 9 2PY -0.23001 -0.36399 0.02680 0.00154 0.00131 10 2PZ 0.00073 0.00108 -0.00066 0.47759 0.40560 11 3 C 1S -0.00461 -0.02478 -0.01042 0.00000 0.00000 12 2S 0.00839 0.07365 0.02867 0.00000 0.00000 13 2PX -0.20033 0.13232 0.26206 -0.00052 -0.00071 14 2PY 0.29806 0.32100 0.00670 0.00122 0.00169 15 2PZ -0.00124 -0.00086 0.00034 0.37864 0.52294 16 4 C 1S 0.00461 -0.02478 -0.01042 0.00000 0.00000 17 2S -0.00839 0.07365 0.02867 0.00000 0.00000 18 2PX -0.20033 -0.13232 -0.26206 -0.00052 0.00071 19 2PY 0.29806 -0.32100 -0.00670 0.00122 -0.00169 20 2PZ -0.00123 0.00086 -0.00034 0.37864 -0.52294 21 5 H 1S -0.20447 -0.27260 0.21745 0.00000 0.00000 22 6 H 1S 0.18585 -0.09841 -0.26793 0.00000 0.00000 23 7 H 1S 0.32392 -0.17317 0.17300 0.00000 0.00000 24 8 H 1S -0.32392 -0.17317 0.17300 0.00000 0.00000 25 9 H 1S 0.20447 -0.27260 0.21745 0.00000 0.00000 26 10 H 1S -0.18585 -0.09841 -0.26793 0.00000 0.00000 16 17 18 19 20 V V V V V EIGENVALUES -- 0.24976 0.39466 0.60390 0.64203 0.69415 1 1 C 1S 0.00000 0.00000 0.08953 -0.14034 -0.03688 2 2S 0.00000 0.00000 -0.51443 0.85160 0.20911 3 2PX 0.00065 -0.00093 0.65941 -0.14700 0.08493 4 2PY -0.00153 0.00221 -0.13883 -0.46840 0.12645 5 2PZ -0.47537 0.68360 0.00135 0.00131 -0.00029 6 2 C 1S 0.00000 0.00000 -0.08953 0.14034 0.03688 7 2S 0.00000 0.00000 0.51443 -0.85160 -0.20911 8 2PX 0.00065 0.00093 0.65941 -0.14700 0.08493 9 2PY -0.00153 -0.00221 -0.13883 -0.46840 0.12645 10 2PZ -0.47537 -0.68360 0.00135 0.00131 -0.00029 11 3 C 1S 0.00000 0.00000 0.01530 0.00035 -0.15356 12 2S 0.00000 0.00000 -0.08497 -0.02772 0.98997 13 2PX -0.00085 -0.00069 0.32570 0.15540 -0.13258 14 2PY 0.00200 0.00163 -0.30827 -0.05024 -0.26398 15 2PZ 0.62045 0.50485 0.00144 0.00037 0.00067 16 4 C 1S 0.00000 0.00000 -0.01530 -0.00035 0.15356 17 2S 0.00000 0.00000 0.08497 0.02772 -0.98997 18 2PX -0.00085 0.00069 0.32570 0.15540 -0.13258 19 2PY 0.00200 -0.00163 -0.30827 -0.05024 -0.26398 20 2PZ 0.62045 -0.50485 0.00144 0.00037 0.00067 21 5 H 1S 0.00000 0.00000 0.16792 0.80804 0.03989 22 6 H 1S 0.00000 0.00000 0.41286 0.14007 -0.62959 23 7 H 1S 0.00000 0.00000 0.41073 0.10495 0.64133 24 8 H 1S 0.00000 0.00000 -0.41073 -0.10495 -0.64133 25 9 H 1S 0.00000 0.00000 -0.16792 -0.80804 -0.03989 26 10 H 1S 0.00000 0.00000 -0.41286 -0.14007 0.62959 21 22 23 24 25 V V V V V EIGENVALUES -- 0.69614 0.71012 0.88768 0.90682 0.98743 1 1 C 1S 0.07738 0.04949 -0.08377 -0.09629 -0.00417 2 2S -0.52374 -0.30416 0.59031 0.68730 0.06893 3 2PX -0.24765 -0.16268 0.43214 0.19415 0.78198 4 2PY 0.28728 0.01892 -0.11614 0.62431 -0.10316 5 2PZ -0.00126 -0.00028 0.00096 -0.00175 0.00140 6 2 C 1S 0.07738 0.04949 -0.08377 0.09629 0.00417 7 2S -0.52374 -0.30416 0.59031 -0.68730 -0.06893 8 2PX 0.24765 0.16268 -0.43214 0.19415 0.78198 9 2PY -0.28728 -0.01892 0.11614 0.62431 -0.10316 10 2PZ 0.00126 0.00028 -0.00096 -0.00175 0.00140 11 3 C 1S 0.03678 -0.13635 0.04082 -0.07045 -0.01828 12 2S -0.24885 0.88066 -0.27850 0.50105 0.13620 13 2PX 0.54491 0.06234 0.46849 0.61436 -0.47321 14 2PY 0.12154 -0.36649 -0.57576 0.57799 0.52393 15 2PZ 0.00035 0.00127 0.00250 -0.00103 -0.00234 16 4 C 1S 0.03678 -0.13635 0.04082 0.07045 0.01828 17 2S -0.24885 0.88066 -0.27850 -0.50105 -0.13620 18 2PX -0.54491 -0.06234 -0.46849 0.61436 -0.47321 19 2PY -0.12154 0.36649 0.57576 0.57799 0.52393 20 2PZ -0.00035 -0.00127 -0.00250 -0.00103 -0.00234 21 5 H 1S 0.59183 0.30150 -0.47850 -0.05687 0.39171 22 6 H 1S 0.64167 -0.38715 0.48485 0.29481 -0.38859 23 7 H 1S -0.08670 -0.78146 -0.44554 0.05401 -0.47658 24 8 H 1S -0.08670 -0.78146 -0.44554 -0.05401 0.47658 25 9 H 1S 0.59183 0.30150 -0.47850 0.05687 -0.39171 26 10 H 1S 0.64167 -0.38715 0.48485 -0.29481 0.38859 26 V EIGENVALUES -- 1.03958 1 1 C 1S -0.05119 2 2S 0.38638 3 2PX 0.15698 4 2PY 0.91801 5 2PZ -0.00275 6 2 C 1S -0.05119 7 2S 0.38638 8 2PX -0.15698 9 2PY -0.91801 10 2PZ 0.00275 11 3 C 1S 0.07580 12 2S -0.58185 13 2PX -0.45540 14 2PY -0.53787 15 2PZ 0.00112 16 4 C 1S 0.07580 17 2S -0.58185 18 2PX 0.45540 19 2PY 0.53787 20 2PZ -0.00111 21 5 H 1S 0.36575 22 6 H 1S -0.12926 23 7 H 1S 0.04875 24 8 H 1S 0.04875 25 9 H 1S 0.36575 26 10 H 1S -0.12926 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.07037 2 2S -0.21739 0.82921 3 2PX -0.00140 -0.02541 0.59678 4 2PY 0.00336 -0.02850 0.00365 0.61366 5 2PZ -0.00001 0.00006 -0.00027 0.00056 0.78521 6 2 C 1S 0.01887 -0.05311 0.09883 0.00197 0.00013 7 2S -0.05311 0.10642 -0.29873 -0.00309 -0.00040 8 2PX -0.09883 0.29873 -0.48452 -0.01964 -0.00077 9 2PY -0.00197 0.00309 -0.01964 -0.00459 0.00040 10 2PZ -0.00013 0.00040 -0.00077 0.00040 0.12715 11 3 C 1S -0.00525 0.02012 -0.02009 -0.01318 0.00002 12 2S 0.01718 -0.05979 0.06725 0.05428 -0.00008 13 2PX 0.02118 -0.09068 0.07439 0.02891 0.00009 14 2PY 0.00724 -0.02700 0.06058 0.01169 -0.00016 15 2PZ 0.00001 -0.00004 -0.00001 -0.00020 -0.06255 16 4 C 1S 0.02617 -0.06611 -0.05483 -0.10262 0.00026 17 2S -0.06696 0.09191 0.13551 0.26272 -0.00066 18 2PX 0.05690 -0.14317 -0.09989 -0.19181 -0.00059 19 2PY 0.10045 -0.25381 -0.19695 -0.35544 0.00341 20 2PZ -0.00025 0.00062 -0.00057 0.00342 0.78587 21 5 H 1S 0.02556 -0.09882 0.12183 -0.03801 0.00029 22 6 H 1S -0.02042 0.08543 -0.09655 -0.02089 -0.00006 23 7 H 1S 0.02578 -0.09075 0.00344 -0.12422 0.00041 24 8 H 1S 0.01538 -0.06247 0.06101 0.01847 0.00002 25 9 H 1S -0.11282 0.28508 0.26945 -0.47366 0.00190 26 10 H 1S 0.02763 -0.08823 -0.10475 -0.06199 0.00006 6 7 8 9 10 6 2 C 1S 2.07037 7 2S -0.21739 0.82921 8 2PX 0.00140 0.02541 0.59678 9 2PY -0.00336 0.02850 0.00365 0.61366 10 2PZ 0.00001 -0.00006 -0.00027 0.00056 0.78521 11 3 C 1S 0.02617 -0.06611 0.05483 0.10262 -0.00026 12 2S -0.06696 0.09191 -0.13551 -0.26272 0.00066 13 2PX -0.05690 0.14317 -0.09989 -0.19181 -0.00059 14 2PY -0.10045 0.25381 -0.19695 -0.35544 0.00342 15 2PZ 0.00025 -0.00062 -0.00057 0.00342 0.78587 16 4 C 1S -0.00525 0.02012 0.02009 0.01318 -0.00002 17 2S 0.01718 -0.05979 -0.06725 -0.05428 0.00008 18 2PX -0.02118 0.09068 0.07439 0.02891 0.00009 19 2PY -0.00724 0.02700 0.06058 0.01169 -0.00016 20 2PZ -0.00001 0.00004 -0.00001 -0.00020 -0.06255 21 5 H 1S -0.11282 0.28508 -0.26945 0.47366 -0.00190 22 6 H 1S 0.02763 -0.08823 0.10475 0.06199 -0.00006 23 7 H 1S 0.01538 -0.06247 -0.06101 -0.01847 -0.00002 24 8 H 1S 0.02578 -0.09075 -0.00344 0.12422 -0.00041 25 9 H 1S 0.02556 -0.09882 -0.12183 0.03801 -0.00029 26 10 H 1S -0.02042 0.08543 0.09655 0.02089 0.00006 11 12 13 14 15 11 3 C 1S 2.07030 12 2S -0.21092 0.79583 13 2PX 0.00095 -0.01190 0.61447 14 2PY 0.00228 -0.02375 -0.00362 0.60852 15 2PZ -0.00001 0.00006 -0.00029 0.00072 0.83368 16 4 C 1S 0.00328 -0.01203 -0.00837 -0.00906 0.00002 17 2S -0.01203 0.04080 0.03391 0.03469 -0.00007 18 2PX 0.00837 -0.03391 -0.01656 -0.02686 0.00042 19 2PY 0.00906 -0.03469 -0.02686 -0.02079 -0.00081 20 2PZ -0.00002 0.00007 0.00042 -0.00081 -0.26021 21 5 H 1S 0.02894 -0.09940 0.00292 -0.12682 0.00041 22 6 H 1S -0.11054 0.28241 -0.54953 -0.01943 -0.00069 23 7 H 1S -0.00215 0.00599 0.00738 0.01281 -0.00003 24 8 H 1S -0.11123 0.28429 0.28279 -0.46987 0.00190 25 9 H 1S 0.01052 -0.03831 -0.02495 -0.01477 0.00001 26 10 H 1S 0.00668 -0.02588 -0.01824 -0.02774 0.00006 16 17 18 19 20 16 4 C 1S 2.07030 17 2S -0.21092 0.79583 18 2PX -0.00095 0.01190 0.61447 19 2PY -0.00228 0.02375 -0.00362 0.60852 20 2PZ 0.00001 -0.00006 -0.00029 0.00072 0.83368 21 5 H 1S 0.01052 -0.03831 0.02495 0.01477 -0.00001 22 6 H 1S 0.00668 -0.02588 0.01824 0.02774 -0.00006 23 7 H 1S -0.11123 0.28429 -0.28279 0.46987 -0.00190 24 8 H 1S -0.00215 0.00599 -0.00738 -0.01281 0.00003 25 9 H 1S 0.02894 -0.09940 -0.00292 0.12682 -0.00041 26 10 H 1S -0.11054 0.28241 0.54953 0.01943 0.00069 21 22 23 24 25 21 5 H 1S 0.59194 22 6 H 1S -0.07596 0.59260 23 7 H 1S 0.01011 -0.00784 0.59197 24 8 H 1S 0.11904 -0.14945 0.00322 0.59197 25 9 H 1S 0.09227 0.00054 0.11904 0.01011 0.59194 26 10 H 1S 0.00054 0.02255 -0.14945 -0.00784 -0.07596 26 26 10 H 1S 0.59260 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.07037 2 2S -0.05399 0.82921 3 2PX 0.00000 0.00000 0.59678 4 2PY 0.00000 0.00000 0.00000 0.61366 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.78521 6 2 C 1S 0.00000 -0.00141 -0.00441 0.00000 0.00000 7 2S -0.00141 0.03177 0.10047 0.00003 0.00000 8 2PX -0.00441 0.10047 0.15207 0.00023 0.00000 9 2PY 0.00000 0.00003 0.00023 -0.00075 0.00000 10 2PZ 0.00000 0.00000 0.00000 0.00000 0.02090 11 3 C 1S 0.00000 0.00003 0.00005 0.00002 0.00000 12 2S 0.00002 -0.00300 -0.00443 -0.00200 0.00000 13 2PX 0.00006 -0.00597 -0.00552 -0.00154 0.00000 14 2PY 0.00001 -0.00100 -0.00322 -0.00011 0.00000 15 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00129 16 4 C 1S 0.00000 -0.00276 -0.00182 -0.00623 0.00000 17 2S -0.00279 0.03561 0.02621 0.09317 0.00000 18 2PX -0.00189 0.02769 -0.01026 0.04510 0.00000 19 2PY -0.00610 0.09001 0.04631 0.07118 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.18148 21 5 H 1S 0.00010 -0.00774 -0.01167 -0.00152 0.00000 22 6 H 1S 0.00000 0.00045 0.00080 0.00007 0.00000 23 7 H 1S 0.00016 -0.00968 0.00002 -0.01687 0.00000 24 8 H 1S 0.00002 -0.00212 -0.00182 -0.00072 0.00000 25 9 H 1S -0.00736 0.14320 0.06654 0.19166 0.00000 26 10 H 1S 0.00017 -0.00941 -0.01162 -0.00487 0.00000 6 7 8 9 10 6 2 C 1S 2.07037 7 2S -0.05399 0.82921 8 2PX 0.00000 0.00000 0.59678 9 2PY 0.00000 0.00000 0.00000 0.61366 10 2PZ 0.00000 0.00000 0.00000 0.00000 0.78521 11 3 C 1S 0.00000 -0.00276 -0.00182 -0.00623 0.00000 12 2S -0.00279 0.03561 0.02621 0.09317 0.00000 13 2PX -0.00189 0.02769 -0.01026 0.04510 0.00000 14 2PY -0.00610 0.09001 0.04631 0.07118 0.00000 15 2PZ 0.00000 0.00000 0.00000 0.00000 0.18148 16 4 C 1S 0.00000 0.00003 0.00005 0.00002 0.00000 17 2S 0.00002 -0.00300 -0.00443 -0.00200 0.00000 18 2PX 0.00006 -0.00597 -0.00552 -0.00154 0.00000 19 2PY 0.00001 -0.00100 -0.00322 -0.00011 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00129 21 5 H 1S -0.00736 0.14320 0.06654 0.19166 0.00000 22 6 H 1S 0.00017 -0.00941 -0.01162 -0.00487 0.00000 23 7 H 1S 0.00002 -0.00212 -0.00182 -0.00072 0.00000 24 8 H 1S 0.00016 -0.00968 0.00002 -0.01687 0.00000 25 9 H 1S 0.00010 -0.00774 -0.01167 -0.00152 0.00000 26 10 H 1S 0.00000 0.00045 0.00080 0.00007 0.00000 11 12 13 14 15 11 3 C 1S 2.07030 12 2S -0.05239 0.79583 13 2PX 0.00000 0.00000 0.61447 14 2PY 0.00000 0.00000 0.00000 0.60852 15 2PZ 0.00000 0.00000 0.00000 0.00000 0.83368 16 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00008 0.00010 0.00009 0.00000 18 2PX 0.00000 0.00010 0.00007 0.00011 0.00000 19 2PY 0.00000 0.00009 0.00011 0.00006 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00018 21 5 H 1S 0.00018 -0.01060 0.00002 -0.01722 0.00000 22 6 H 1S -0.00721 0.14186 0.26043 0.00022 0.00000 23 7 H 1S 0.00000 0.00001 0.00001 0.00002 0.00000 24 8 H 1S -0.00726 0.14280 0.06983 0.19013 0.00000 25 9 H 1S 0.00001 -0.00111 -0.00106 -0.00007 0.00000 26 10 H 1S 0.00000 -0.00001 -0.00001 -0.00001 0.00000 16 17 18 19 20 16 4 C 1S 2.07030 17 2S -0.05239 0.79583 18 2PX 0.00000 0.00000 0.61447 19 2PY 0.00000 0.00000 0.00000 0.60852 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.83368 21 5 H 1S 0.00001 -0.00111 -0.00106 -0.00007 0.00000 22 6 H 1S 0.00000 -0.00001 -0.00001 -0.00001 0.00000 23 7 H 1S -0.00726 0.14280 0.06983 0.19013 0.00000 24 8 H 1S 0.00000 0.00001 0.00001 0.00002 0.00000 25 9 H 1S 0.00018 -0.01060 0.00002 -0.01722 0.00000 26 10 H 1S -0.00721 0.14186 0.26043 0.00022 0.00000 21 22 23 24 25 21 5 H 1S 0.59194 22 6 H 1S -0.00432 0.59260 23 7 H 1S 0.00049 0.00000 0.59197 24 8 H 1S 0.00195 -0.02256 0.00000 0.59197 25 9 H 1S 0.00109 0.00000 0.00195 0.00049 0.59194 26 10 H 1S 0.00000 0.00000 -0.02256 0.00000 -0.00432 26 26 10 H 1S 0.59260 Gross orbital populations: 1 1 1 C 1S 1.99296 2 2S 1.16139 3 2PX 0.93471 4 2PY 0.98050 5 2PZ 0.98631 6 2 C 1S 1.99296 7 2S 1.16139 8 2PX 0.93471 9 2PY 0.98050 10 2PZ 0.98631 11 3 C 1S 1.99292 12 2S 1.15946 13 2PX 0.99164 14 2PY 0.97895 15 2PZ 1.01369 16 4 C 1S 1.99292 17 2S 1.15946 18 2PX 0.99164 19 2PY 0.97895 20 2PZ 1.01369 21 5 H 1S 0.93450 22 6 H 1S 0.93658 23 7 H 1S 0.93638 24 8 H 1S 0.93638 25 9 H 1S 0.93450 26 10 H 1S 0.93658 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.787250 0.393791 -0.027886 0.584918 -0.020834 0.001321 2 C 0.393791 4.787250 0.584918 -0.027886 0.394048 -0.025729 3 C -0.027886 0.584918 4.818035 0.000635 -0.027626 0.395297 4 C 0.584918 -0.027886 0.000635 4.818035 -0.002237 -0.000019 5 H -0.020834 0.394048 -0.027626 -0.002237 0.591936 -0.004322 6 H 0.001321 -0.025729 0.395297 -0.000019 -0.004322 0.592595 7 H -0.026368 -0.004645 0.000041 0.395512 0.000492 -0.000002 8 H -0.004645 -0.026368 0.395512 0.000041 0.001946 -0.022560 9 H 0.394048 -0.020834 -0.002237 -0.027626 0.001092 0.000001 10 H -0.025729 0.001321 -0.000019 0.395297 0.000001 0.000000 7 8 9 10 1 C -0.026368 -0.004645 0.394048 -0.025729 2 C -0.004645 -0.026368 -0.020834 0.001321 3 C 0.000041 0.395512 -0.002237 -0.000019 4 C 0.395512 0.000041 -0.027626 0.395297 5 H 0.000492 0.001946 0.001092 0.000001 6 H -0.000002 -0.022560 0.000001 0.000000 7 H 0.591965 0.000001 0.001946 -0.022560 8 H 0.000001 0.591965 0.000492 -0.000002 9 H 0.001946 0.000492 0.591936 -0.004322 10 H -0.022560 -0.000002 -0.004322 0.592595 Mulliken atomic charges: 1 1 C -0.055867 2 C -0.055867 3 C -0.136670 4 C -0.136670 5 H 0.065503 6 H 0.063416 7 H 0.063617 8 H 0.063617 9 H 0.065503 10 H 0.063416 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.009637 2 C 0.009637 3 C -0.009637 4 C -0.009637 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): = 6719.3802 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= -22.4027 YY= -22.4355 ZZ= -25.1894 XY= -0.4974 XZ= 0.0054 YZ= -0.0096 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9398 YY= 0.9071 ZZ= -1.8469 XY= -0.4974 XZ= 0.0054 YZ= -0.0096 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 518.4426 YYY= 17.5226 ZZZ= 1.4118 XYY= 173.3257 XXY= 13.5065 XXZ= 0.3352 XZZ= 194.3105 YZZ= 6.5582 YYZ= 0.4241 XYZ= 0.0817 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8229.2278 YYYY= -167.8991 ZZZZ= -20.4470 XXXY= -287.0677 XXXZ= -8.6377 YYYX= -204.1962 YYYZ= -0.2260 ZZZX= -10.8272 ZZZY= -0.2150 XXYY= -1408.5358 XXZZ= -1546.3680 YYZZ= -34.2729 XXYZ= -0.7554 YYXZ= -3.2551 ZZXY= -74.2930 N-N= 1.025091104405D+02 E-N=-5.613508902954D+02 KE= 1.518690253429D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -11.03024 15.62706 2 O -11.02992 15.65910 3 O -11.01316 15.64015 4 O -11.01315 15.64071 5 O -1.01838 1.39775 6 O -0.94050 1.44041 7 O -0.76223 1.31184 8 O -0.71463 1.08467 9 O -0.59346 0.94428 10 O -0.58431 1.08460 11 O -0.50543 1.08087 12 O -0.49195 1.25432 13 O -0.43806 1.23418 14 O -0.37906 1.17697 15 O -0.26361 1.35758 16 V 0.24976 1.72704 17 V 0.39466 1.96950 18 V 0.60390 2.38745 19 V 0.64203 2.43247 20 V 0.69415 2.51453 21 V 0.69614 2.23296 22 V 0.71012 2.45996 23 V 0.88768 2.72131 24 V 0.90682 3.20237 25 V 0.98743 2.85792 26 V 1.03958 3.31301 Total kinetic energy from orbitals= 1.518690253429D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017038458 0.086358300 -0.000301705 2 6 0.017038461 -0.086358300 0.000302016 3 6 0.033407973 0.072347299 -0.000188072 4 6 -0.033407974 -0.072347295 0.000187925 5 1 -0.000460945 0.014615600 -0.000047848 6 1 -0.010214781 -0.006892863 0.000008361 7 1 0.000068451 0.011671356 -0.000037614 8 1 -0.000068449 -0.011671360 0.000037547 9 1 0.000460944 -0.014615601 0.000047733 10 1 0.010214779 0.006892862 -0.000008342 ------------------------------------------------------------------- Cartesian Forces: Max 0.086358300 RMS 0.031198639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.058289953 RMS 0.017455396 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00237 0.01459 0.01459 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 0.539301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.35442422D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04295187 RMS(Int)= 0.00099035 Iteration 2 RMS(Cart)= 0.00170327 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.03925 0.00000 -0.12714 -0.12714 2.78304 R2 2.56096 -0.05829 0.00000 -0.10356 -0.10356 2.45739 R3 2.02201 0.01272 0.00000 0.03212 0.03212 2.05413 R4 2.56096 -0.05829 0.00000 -0.10356 -0.10356 2.45739 R5 2.02201 0.01272 0.00000 0.03212 0.03212 2.05413 R6 2.02201 0.01038 0.00000 0.02622 0.02622 2.04823 R7 2.02201 0.00993 0.00000 0.02508 0.02508 2.04708 R8 2.02201 0.00993 0.00000 0.02508 0.02508 2.04708 R9 2.02201 0.01038 0.00000 0.02622 0.02622 2.04823 A1 2.09440 0.01349 0.00000 0.05538 0.05538 2.14978 A2 2.09440 -0.01404 0.00000 -0.06746 -0.06746 2.02693 A3 2.09440 0.00056 0.00000 0.01208 0.01208 2.10648 A4 2.09440 0.01349 0.00000 0.05538 0.05538 2.14978 A5 2.09440 -0.01404 0.00000 -0.06746 -0.06746 2.02693 A6 2.09440 0.00056 0.00000 0.01208 0.01208 2.10648 A7 2.09440 0.00482 0.00000 0.02624 0.02624 2.12064 A8 2.09440 0.00380 0.00000 0.02069 0.02069 2.11509 A9 2.09440 -0.00861 0.00000 -0.04693 -0.04693 2.04746 A10 2.09440 0.00380 0.00000 0.02069 0.02069 2.11509 A11 2.09440 0.00482 0.00000 0.02624 0.02624 2.12064 A12 2.09440 -0.00861 0.00000 -0.04693 -0.04693 2.04746 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.058290 0.000450 NO RMS Force 0.017455 0.000300 NO Maximum Displacement 0.099451 0.001800 NO RMS Displacement 0.044029 0.001200 NO Predicted change in Energy=-1.253119D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.979094 -0.213687 -0.017832 2 6 0 -8.448853 -0.306995 -0.019534 3 6 0 -9.090005 -1.438343 -0.016754 4 6 0 -6.337941 0.917660 -0.020609 5 1 0 -8.988519 0.636569 -0.023315 6 1 0 -10.173244 -1.475466 -0.018111 7 1 0 -6.867639 1.862584 -0.024380 8 1 0 -8.560308 -2.383267 -0.012982 9 1 0 -6.439428 -1.157251 -0.014052 10 1 0 -5.254702 0.954784 -0.019252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472719 0.000000 3 C 2.440436 1.300396 0.000000 4 C 1.300396 2.440436 3.622792 0.000000 5 H 2.181916 1.086999 2.077402 2.665442 0.000000 6 H 3.434339 2.082991 1.083876 4.520687 2.421630 7 H 2.079271 2.684649 3.979333 1.083271 2.449745 8 H 2.684649 2.079271 1.083271 3.979333 3.050062 9 H 1.086999 2.181916 2.665442 2.077402 3.117009 10 H 2.082991 3.434339 4.520687 1.083876 3.747354 6 7 8 9 10 6 H 0.000000 7 H 4.697835 0.000000 8 H 1.850862 4.570833 0.000000 9 H 3.747354 3.050062 2.449745 0.000000 10 H 5.486180 1.850862 4.697835 2.421630 0.000000 Symmetry turned off by external request. Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 42.0035612 4.5810266 4.1305385 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 105.0127005344 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 26 RedAO= T NBF= 26 NBsUse= 26 1.00D-06 NBFU= 26 Initial guess read from the read-write file: Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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= 891385. SCF Done: E(RHF) = -153.019221934 A.U. after 9 cycles Convg = 0.1574D-08 -V/T = 2.0062 S**2 = 0.0000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002642576 -0.015705114 0.000054281 2 6 -0.002642576 0.015705114 -0.000054309 3 6 -0.013959261 -0.017017426 0.000035906 4 6 0.013959261 0.017017425 -0.000035942 5 1 0.001665092 -0.002324396 0.000009784 6 1 0.002708075 -0.003068817 0.000013600 7 1 0.003560657 -0.000065743 0.000005078 8 1 -0.003560657 0.000065744 -0.000005063 9 1 -0.001665092 0.002324396 -0.000009759 10 1 -0.002708075 0.003068817 -0.000013575 ------------------------------------------------------------------- Cartesian Forces: Max 0.017017426 RMS 0.007191205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024720853 RMS 0.007072040 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 7.42D-01 RLast= 2.54D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00237 0.01512 0.01512 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.14972 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16074 0.20810 0.22000 Eigenvalues --- 0.30803 0.37224 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37685 0.53930 0.746871000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.65671613D-03. Quartic linear search produced a step of -0.18777. Iteration 1 RMS(Cart)= 0.03515714 RMS(Int)= 0.00016353 Iteration 2 RMS(Cart)= 0.00015290 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78304 0.01618 0.02387 0.00884 0.03271 2.81575 R2 2.45739 0.02472 0.01945 0.00910 0.02855 2.48594 R3 2.05413 -0.00284 -0.00603 0.00284 -0.00320 2.05094 R4 2.45739 0.02472 0.01945 0.00910 0.02855 2.48594 R5 2.05413 -0.00284 -0.00603 0.00284 -0.00320 2.05094 R6 2.04823 -0.00260 -0.00492 0.00171 -0.00321 2.04501 R7 2.04708 -0.00180 -0.00471 0.00313 -0.00158 2.04551 R8 2.04708 -0.00180 -0.00471 0.00313 -0.00158 2.04551 R9 2.04823 -0.00260 -0.00492 0.00171 -0.00321 2.04501 A1 2.14978 0.00502 -0.01040 0.03517 0.02477 2.17455 A2 2.02693 -0.00281 0.01267 -0.03197 -0.01930 2.00763 A3 2.10648 -0.00221 -0.00227 -0.00320 -0.00547 2.10101 A4 2.14978 0.00502 -0.01040 0.03517 0.02477 2.17455 A5 2.02693 -0.00281 0.01267 -0.03197 -0.01930 2.00763 A6 2.10648 -0.00221 -0.00227 -0.00320 -0.00547 2.10101 A7 2.12064 0.00222 -0.00493 0.01963 0.01470 2.13534 A8 2.11509 0.00204 -0.00389 0.01693 0.01305 2.12813 A9 2.04746 -0.00425 0.00881 -0.03656 -0.02775 2.01971 A10 2.11509 0.00204 -0.00389 0.01693 0.01305 2.12813 A11 2.12064 0.00222 -0.00493 0.01963 0.01470 2.13534 A12 2.04746 -0.00425 0.00881 -0.03656 -0.02775 2.01971 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.024721 0.000450 NO RMS Force 0.007072 0.000300 NO Maximum Displacement 0.085255 0.001800 NO RMS Displacement 0.035155 0.001200 NO Predicted change in Energy=-1.369971D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.971341 -0.200811 -0.017861 2 6 0 -8.456605 -0.319872 -0.019501 3 6 0 -9.114549 -1.459016 -0.016722 4 6 0 -6.313398 0.938333 -0.020643 5 1 0 -8.992874 0.623683 -0.023277 6 1 0 -10.195823 -1.503134 -0.018053 7 1 0 -6.822524 1.893552 -0.024421 8 1 0 -8.605423 -2.414235 -0.012946 9 1 0 -6.435073 -1.144366 -0.014084 10 1 0 -5.232124 0.982451 -0.019312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490029 0.000000 3 C 2.485240 1.315502 0.000000 4 C 1.315502 2.485240 3.686969 0.000000 5 H 2.183212 1.085308 2.086260 2.697889 0.000000 6 H 3.477546 2.103566 1.082174 4.586283 2.443453 7 H 2.099654 2.751271 4.061176 1.082436 2.514556 8 H 2.751271 2.099654 1.082436 4.061176 3.062543 9 H 1.085308 2.183212 2.697889 2.086260 3.109410 10 H 2.103566 3.477546 4.586283 1.082174 3.777826 6 7 8 9 10 6 H 0.000000 7 H 4.787135 0.000000 8 H 1.832895 4.662176 0.000000 9 H 3.777826 3.062543 2.514556 0.000000 10 H 5.551256 1.832895 4.787135 2.443453 0.000000 Symmetry turned off by external request. Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 42.6101878 4.4185415 4.0034014 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 103.9201892345 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 26 RedAO= T NBF= 26 NBsUse= 26 1.00D-06 NBFU= 26 Initial guess read from the read-write file: Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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= 891385. SCF Done: E(RHF) = -153.020278442 A.U. after 8 cycles Convg = 0.6855D-08 -V/T = 2.0069 S**2 = 0.0000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001948802 -0.001948538 0.000008840 2 6 -0.001948802 0.001948538 -0.000008910 3 6 0.002614484 0.001485861 -0.000001257 4 6 -0.002614484 -0.001485862 0.000001207 5 1 -0.000922517 -0.001131277 0.000002403 6 1 0.000871143 0.000933929 -0.000001840 7 1 0.000008818 -0.000558527 0.000001851 8 1 -0.000008818 0.000558527 -0.000001781 9 1 0.000922517 0.001131277 -0.000002355 10 1 -0.000871143 -0.000933929 0.000001841 ------------------------------------------------------------------- Cartesian Forces: Max 0.002614484 RMS 0.001175075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004317963 RMS 0.001477918 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 7.71D-01 RLast= 8.42D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00237 0.01519 0.01519 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.14863 0.16000 0.16000 Eigenvalues --- 0.16000 0.16019 0.16576 0.22000 0.22723 Eigenvalues --- 0.30843 0.37216 0.37230 0.37230 0.37230 Eigenvalues --- 0.37236 0.37819 0.53930 0.851071000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.48229437D-05. Quartic linear search produced a step of -0.17709. Iteration 1 RMS(Cart)= 0.00762109 RMS(Int)= 0.00001519 Iteration 2 RMS(Cart)= 0.00002290 RMS(Int)= 0.00000000 Iteration 3 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 2.81575 -0.00091 -0.00579 0.00607 0.00027 2.81602 R2 2.48594 -0.00432 -0.00506 0.00089 -0.00417 2.48177 R3 2.05094 -0.00053 0.00057 -0.00227 -0.00170 2.04924 R4 2.48594 -0.00432 -0.00506 0.00089 -0.00417 2.48177 R5 2.05094 -0.00053 0.00057 -0.00227 -0.00170 2.04924 R6 2.04501 -0.00091 0.00057 -0.00296 -0.00239 2.04262 R7 2.04551 -0.00050 0.00028 -0.00177 -0.00149 2.04401 R8 2.04551 -0.00050 0.00028 -0.00177 -0.00149 2.04401 R9 2.04501 -0.00091 0.00057 -0.00296 -0.00239 2.04262 A1 2.17455 -0.00258 -0.00439 -0.00565 -0.01004 2.16451 A2 2.00763 0.00268 0.00342 0.00929 0.01271 2.02034 A3 2.10101 -0.00011 0.00097 -0.00364 -0.00267 2.09834 A4 2.17455 -0.00258 -0.00439 -0.00565 -0.01004 2.16451 A5 2.00763 0.00268 0.00342 0.00929 0.01271 2.02034 A6 2.10101 -0.00011 0.00097 -0.00364 -0.00267 2.09834 A7 2.13534 -0.00105 -0.00260 -0.00305 -0.00565 2.12969 A8 2.12813 0.00026 -0.00231 0.00316 0.00085 2.12898 A9 2.01971 0.00079 0.00491 -0.00011 0.00480 2.02452 A10 2.12813 0.00026 -0.00231 0.00316 0.00085 2.12898 A11 2.13534 -0.00105 -0.00260 -0.00305 -0.00565 2.12969 A12 2.01971 0.00079 0.00491 -0.00011 0.00480 2.02452 D1 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D2 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D3 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00001 -3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.004318 0.000450 NO RMS Force 0.001478 0.000300 NO Maximum Displacement 0.013072 0.001800 NO RMS Displacement 0.007629 0.001200 NO Predicted change in Energy=-8.991176D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.970899 -0.205621 -0.017848 2 6 0 -8.457048 -0.315062 -0.019520 3 6 0 -9.109840 -1.454623 -0.016728 4 6 0 -6.318107 0.933941 -0.020634 5 1 0 -8.998731 0.624357 -0.023292 6 1 0 -10.189939 -1.496423 -0.018065 7 1 0 -6.829441 1.887082 -0.024404 8 1 0 -8.598506 -2.407765 -0.012952 9 1 0 -6.429216 -1.145039 -0.014079 10 1 0 -5.238007 0.975740 -0.019296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490174 0.000000 3 C 2.476909 1.313296 0.000000 4 C 1.313296 2.476909 3.674102 0.000000 5 H 2.191117 1.084409 2.081957 2.698443 0.000000 6 H 3.468197 2.097267 1.080909 4.571407 2.432429 7 H 2.097489 2.738351 4.045649 1.081645 2.510039 8 H 2.738351 2.097489 1.081645 4.045649 3.058439 9 H 1.084409 2.191117 2.698443 2.081957 3.119816 10 H 2.097267 3.468197 4.571407 1.080909 3.777106 6 7 8 9 10 6 H 0.000000 7 H 4.768763 0.000000 8 H 1.833911 4.644937 0.000000 9 H 3.777106 3.058439 2.510039 0.000000 10 H 5.534729 1.833911 4.768763 2.432429 0.000000 Symmetry turned off by external request. Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 42.2632343 4.4498051 4.0259242 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 104.0910118500 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 26 RedAO= T NBF= 26 NBsUse= 26 1.00D-06 NBFU= 26 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= 891385. SCF Done: E(RHF) = -153.020364460 A.U. after 8 cycles Convg = 0.1797D-08 -V/T = 2.0067 S**2 = 0.0000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000695578 0.000035136 -0.000000960 2 6 0.000695578 -0.000035136 0.000000996 3 6 0.000262309 -0.000029604 0.000000463 4 6 -0.000262309 0.000029604 -0.000000421 5 1 0.000134846 0.000085061 -0.000000071 6 1 -0.000294626 -0.000079293 -0.000000129 7 1 0.000041258 0.000074921 -0.000000229 8 1 -0.000041258 -0.000074921 0.000000156 9 1 -0.000134846 -0.000085061 0.000000068 10 1 0.000294626 0.000079293 0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000695578 RMS 0.000213006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000744972 RMS 0.000170666 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 9.57D-01 RLast= 2.66D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00237 0.01510 0.01510 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.14501 0.15990 0.16000 Eigenvalues --- 0.16000 0.16000 0.17048 0.22000 0.22305 Eigenvalues --- 0.31692 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37246 0.39685 0.53930 0.855691000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.18867417D-06. Quartic linear search produced a step of -0.06037. Iteration 1 RMS(Cart)= 0.00076297 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81602 -0.00074 -0.00002 -0.00221 -0.00223 2.81379 R2 2.48177 0.00020 0.00025 0.00012 0.00037 2.48214 R3 2.04924 0.00001 0.00010 -0.00015 -0.00005 2.04919 R4 2.48177 0.00020 0.00025 0.00012 0.00037 2.48214 R5 2.04924 0.00001 0.00010 -0.00015 -0.00005 2.04919 R6 2.04262 0.00030 0.00014 0.00052 0.00066 2.04328 R7 2.04401 0.00005 0.00009 -0.00002 0.00007 2.04408 R8 2.04401 0.00005 0.00009 -0.00002 0.00007 2.04408 R9 2.04262 0.00030 0.00014 0.00052 0.00066 2.04328 A1 2.16451 0.00007 0.00061 -0.00046 0.00015 2.16466 A2 2.02034 -0.00020 -0.00077 -0.00008 -0.00085 2.01949 A3 2.09834 0.00013 0.00016 0.00054 0.00070 2.09904 A4 2.16451 0.00007 0.00061 -0.00046 0.00015 2.16466 A5 2.02034 -0.00020 -0.00077 -0.00008 -0.00085 2.01949 A6 2.09834 0.00013 0.00016 0.00054 0.00070 2.09904 A7 2.12969 0.00004 0.00034 -0.00016 0.00018 2.12986 A8 2.12898 0.00005 -0.00005 0.00043 0.00038 2.12937 A9 2.02452 -0.00010 -0.00029 -0.00027 -0.00056 2.02396 A10 2.12898 0.00005 -0.00005 0.00043 0.00038 2.12937 A11 2.12969 0.00004 0.00034 -0.00016 0.00018 2.12986 A12 2.02452 -0.00010 -0.00029 -0.00027 -0.00056 2.02396 D1 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D2 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D3 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D4 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000745 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.002525 0.001800 NO RMS Displacement 0.000763 0.001200 YES Predicted change in Energy=-1.452035D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.971491 -0.205614 -0.017845 2 6 0 -8.456455 -0.315068 -0.019515 3 6 0 -9.109435 -1.454749 -0.016730 4 6 0 -6.318511 0.934067 -0.020636 5 1 0 -8.997395 0.624750 -0.023283 6 1 0 -10.189880 -1.496670 -0.018066 7 1 0 -6.829423 1.887475 -0.024414 8 1 0 -8.598524 -2.408158 -0.012959 9 1 0 -6.430552 -1.145433 -0.014072 10 1 0 -5.238066 0.975987 -0.019300 --------------------------------------------------------------------- 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 C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 42.2870819 4.4512014 4.0272835 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 104.1021518309 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 26 RedAO= T NBF= 26 NBsUse= 26 1.00D-06 NBFU= 26 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= 891385. SCF Done: E(RHF) = -153.020365560 A.U. after 7 cycles Convg = 0.4757D-08 -V/T = 2.0067 S**2 = 0.0000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000201857 0.000212603 -0.000000518 2 6 -0.000201857 -0.000212603 0.000000525 3 6 -0.000028377 0.000172408 -0.000000605 4 6 0.000028377 -0.000172408 0.000000536 5 1 -0.000036040 0.000010503 -0.000000125 6 1 0.000019513 -0.000013557 0.000000042 7 1 -0.000018964 0.000012252 -0.000000007 8 1 0.000018963 -0.000012252 0.000000097 9 1 0.000036040 -0.000010503 0.000000100 10 1 -0.000019513 0.000013557 -0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212603 RMS 0.000089054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000231262 RMS 0.000056586 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 Trust test= 7.57D-01 RLast= 3.09D-03 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00237 0.01511 0.01511 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.14408 0.16000 0.16000 Eigenvalues --- 0.16000 0.16089 0.16965 0.22000 0.22378 Eigenvalues --- 0.35937 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37450 0.43895 0.53930 0.858401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.03424447D-07. Quartic linear search produced a step of -0.19512. Iteration 1 RMS(Cart)= 0.00021144 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81379 0.00023 0.00044 0.00010 0.00054 2.81433 R2 2.48214 -0.00013 -0.00007 -0.00012 -0.00019 2.48195 R3 2.04919 0.00003 0.00001 0.00006 0.00007 2.04925 R4 2.48214 -0.00013 -0.00007 -0.00012 -0.00019 2.48195 R5 2.04919 0.00003 0.00001 0.00006 0.00007 2.04925 R6 2.04328 -0.00002 -0.00013 0.00012 -0.00001 2.04328 R7 2.04408 0.00002 -0.00001 0.00007 0.00005 2.04413 R8 2.04408 0.00002 -0.00001 0.00007 0.00005 2.04413 R9 2.04328 -0.00002 -0.00013 0.00012 -0.00001 2.04328 A1 2.16466 0.00005 -0.00003 0.00026 0.00023 2.16489 A2 2.01949 0.00000 0.00016 -0.00021 -0.00004 2.01945 A3 2.09904 -0.00005 -0.00014 -0.00006 -0.00019 2.09884 A4 2.16466 0.00005 -0.00003 0.00026 0.00023 2.16489 A5 2.01949 0.00000 0.00016 -0.00021 -0.00004 2.01945 A6 2.09904 -0.00005 -0.00014 -0.00006 -0.00019 2.09884 A7 2.12986 0.00003 -0.00003 0.00019 0.00016 2.13002 A8 2.12937 -0.00002 -0.00007 -0.00003 -0.00011 2.12926 A9 2.02396 0.00000 0.00011 -0.00016 -0.00005 2.02390 A10 2.12937 -0.00002 -0.00007 -0.00003 -0.00011 2.12926 A11 2.12986 0.00003 -0.00003 0.00019 0.00016 2.13002 A12 2.02396 0.00000 0.00011 -0.00016 -0.00005 2.02390 D1 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D2 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D3 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D4 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.000492 0.001800 YES RMS Displacement 0.000211 0.001200 YES Predicted change in Energy=-1.205107D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.489 -DE/DX = 0.0002 ! ! R2 R(1,4) 1.3135 -DE/DX = -0.0001 ! ! R3 R(1,9) 1.0844 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3135 -DE/DX = -0.0001 ! ! R5 R(2,5) 1.0844 -DE/DX = 0.0 ! ! R6 R(3,6) 1.0813 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0817 -DE/DX = 0.0 ! ! R8 R(4,7) 1.0817 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0813 -DE/DX = 0.0 ! ! A1 A(2,1,4) 124.0258 -DE/DX = 0.0001 ! ! A2 A(2,1,9) 115.7083 -DE/DX = 0.0 ! ! A3 A(4,1,9) 120.2659 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 124.0258 -DE/DX = 0.0001 ! ! A5 A(1,2,5) 115.7083 -DE/DX = 0.0 ! ! A6 A(3,2,5) 120.2659 -DE/DX = -0.0001 ! ! A7 A(2,3,6) 122.0322 -DE/DX = 0.0 ! ! A8 A(2,3,8) 122.0037 -DE/DX = 0.0 ! ! A9 A(6,3,8) 115.9641 -DE/DX = 0.0 ! ! A10 A(1,4,7) 122.0037 -DE/DX = 0.0 ! ! A11 A(1,4,10) 122.0322 -DE/DX = 0.0 ! ! A12 A(7,4,10) 115.9641 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -180.0003 -DE/DX = 0.0 ! ! D2 D(4,1,2,5) -0.0004 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -0.0003 -DE/DX = 0.0 ! ! D4 D(9,1,2,5) -180.0003 -DE/DX = 0.0 ! ! D5 D(2,1,4,7) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,4,10) 180.0 -DE/DX = 0.0 ! ! D7 D(9,1,4,7) -180.0001 -DE/DX = 0.0 ! ! D8 D(9,1,4,10) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) -180.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 0.0 -DE/DX = 0.0 ! ! D11 D(5,2,3,6) 0.0 -DE/DX = 0.0 ! ! D12 D(5,2,3,8) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.971491 -0.205614 -0.017845 2 6 0 -8.456455 -0.315068 -0.019515 3 6 0 -9.109435 -1.454749 -0.016730 4 6 0 -6.318511 0.934067 -0.020636 5 1 0 -8.997395 0.624750 -0.023283 6 1 0 -10.189880 -1.496670 -0.018066 7 1 0 -6.829423 1.887475 -0.024414 8 1 0 -8.598524 -2.408158 -0.012959 9 1 0 -6.430552 -1.145433 -0.014072 10 1 0 -5.238066 0.975987 -0.019300 --------------------------------------------------------------------- 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 C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 42.2870819 4.4512014 4.0272835 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.03211 -11.03189 -11.01797 -11.01796 -1.03528 Alpha occ. eigenvalues -- -0.95243 -0.76874 -0.70922 -0.59654 -0.59152 Alpha occ. eigenvalues -- -0.50457 -0.49789 -0.43252 -0.39906 -0.27615 Alpha virt. eigenvalues -- 0.25594 0.42029 0.57838 0.66972 0.68182 Alpha virt. eigenvalues -- 0.69639 0.70850 0.88559 0.93627 1.01905 Alpha virt. eigenvalues -- 1.10667 Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- -11.03211 -11.03189 -11.01797 -11.01796 -1.03528 1 1 C 1S 0.70083 0.70155 0.02449 -0.02318 -0.14892 2 2S 0.02975 0.02130 0.00700 -0.00626 0.38604 3 2PX -0.00253 0.00345 0.00149 -0.00176 -0.02520 4 2PY 0.00059 0.00123 0.00294 -0.00279 0.04718 5 2PZ -0.00001 0.00000 -0.00001 0.00001 -0.00019 6 2 C 1S -0.70083 0.70155 -0.02449 -0.02318 -0.14892 7 2S -0.02975 0.02130 -0.00700 -0.00626 0.38604 8 2PX -0.00253 -0.00345 0.00149 0.00176 0.02520 9 2PY 0.00059 -0.00123 0.00294 0.00279 -0.04718 10 2PZ -0.00001 0.00000 -0.00001 -0.00001 0.00019 11 3 C 1S -0.02485 0.02355 0.70117 0.70122 -0.10619 12 2S 0.00496 -0.00478 0.02604 0.02586 0.27257 13 2PX 0.00170 -0.00155 0.00070 0.00060 0.04868 14 2PY 0.00276 -0.00284 0.00117 0.00110 0.07224 15 2PZ -0.00001 0.00001 0.00000 0.00000 -0.00017 16 4 C 1S 0.02485 0.02355 -0.70117 0.70122 -0.10619 17 2S -0.00496 -0.00478 -0.02604 0.02586 0.27257 18 2PX 0.00170 0.00155 0.00070 -0.00060 -0.04868 19 2PY 0.00276 0.00284 0.00117 -0.00110 -0.07224 20 2PZ -0.00001 -0.00001 0.00000 0.00000 0.00017 21 5 H 1S 0.00490 -0.00483 0.00031 0.00017 0.08675 22 6 H 1S 0.00005 -0.00009 -0.00484 -0.00485 0.05629 23 7 H 1S -0.00004 -0.00015 0.00484 -0.00484 0.06137 24 8 H 1S 0.00004 -0.00015 -0.00484 -0.00484 0.06137 25 9 H 1S -0.00490 -0.00483 -0.00031 0.00017 0.08675 26 10 H 1S -0.00005 -0.00009 0.00484 -0.00485 0.05629 6 7 8 9 10 O O O O O EIGENVALUES -- -0.95243 -0.76874 -0.70922 -0.59654 -0.59152 1 1 C 1S 0.09929 0.08552 -0.09460 0.04103 -0.00714 2 2S -0.26039 -0.25893 0.29048 -0.11777 0.01922 3 2PX -0.11076 0.15413 0.13295 -0.01560 0.28124 4 2PY -0.10677 0.11632 -0.17032 -0.26517 -0.06150 5 2PZ 0.00019 -0.00017 0.00073 0.00084 0.00058 6 2 C 1S -0.09929 0.08552 0.09460 -0.04103 -0.00714 7 2S 0.26039 -0.25893 -0.29048 0.11777 0.01922 8 2PX -0.11076 -0.15413 0.13295 -0.01560 -0.28124 9 2PY -0.10677 -0.11632 -0.17032 -0.26517 0.06150 10 2PZ 0.00019 0.00016 0.00073 0.00083 -0.00058 11 3 C 1S -0.14535 -0.11945 -0.05525 0.01917 0.00686 12 2S 0.38501 0.35324 0.17314 -0.08188 -0.03141 13 2PX 0.03347 -0.08617 0.01373 0.31085 -0.21995 14 2PY 0.06909 -0.09024 -0.18102 0.17951 0.23650 15 2PZ -0.00018 0.00017 0.00060 -0.00016 -0.00106 16 4 C 1S 0.14535 -0.11945 0.05525 -0.01917 0.00686 17 2S -0.38501 0.35324 -0.17314 0.08188 -0.03141 18 2PX 0.03347 0.08617 0.01373 0.31085 0.21995 19 2PY 0.06909 0.09024 -0.18102 0.17951 -0.23650 20 2PZ -0.00018 -0.00017 0.00060 -0.00016 0.00106 21 5 H 1S 0.06194 -0.10700 -0.25834 -0.11541 0.15281 22 6 H 1S 0.10306 0.18573 0.06633 -0.28299 0.15261 23 7 H 1S -0.09832 0.15436 -0.18136 0.04128 -0.25458 24 8 H 1S 0.09832 0.15436 0.18136 -0.04128 -0.25458 25 9 H 1S -0.06194 -0.10700 0.25834 0.11541 0.15281 26 10 H 1S -0.10306 0.18573 -0.06633 0.28299 0.15261 11 12 13 14 15 O O O O O EIGENVALUES -- -0.50457 -0.49789 -0.43252 -0.39906 -0.27615 1 1 C 1S -0.00179 -0.02104 0.02079 0.00000 0.00000 2 2S -0.01654 0.08555 -0.08402 0.00000 0.00000 3 2PX 0.14918 -0.00226 0.38169 -0.00065 0.00055 4 2PY 0.34964 -0.20695 -0.12236 0.00154 -0.00130 5 2PZ -0.00093 0.00067 0.00092 0.47500 -0.40397 6 2 C 1S -0.00179 0.02104 0.02079 0.00000 0.00000 7 2S -0.01654 -0.08555 -0.08402 0.00000 0.00000 8 2PX -0.14918 -0.00226 -0.38169 -0.00065 -0.00055 9 2PY -0.34964 -0.20695 0.12236 0.00153 0.00130 10 2PZ 0.00092 0.00066 -0.00091 0.47500 0.40397 11 3 C 1S -0.02655 -0.00623 -0.00053 0.00000 0.00000 12 2S 0.06929 0.01192 -0.00588 0.00000 0.00000 13 2PX 0.22742 -0.22998 0.22280 -0.00051 -0.00071 14 2PY 0.28466 0.27884 -0.08534 0.00120 0.00168 15 2PZ -0.00061 -0.00121 0.00058 0.37132 0.52083 16 4 C 1S -0.02655 0.00623 -0.00053 0.00000 0.00000 17 2S 0.06929 -0.01192 -0.00588 0.00000 0.00000 18 2PX -0.22742 -0.22998 -0.22280 -0.00051 0.00071 19 2PY -0.28466 0.27884 0.08534 0.00120 -0.00168 20 2PZ 0.00061 -0.00121 -0.00058 0.37132 -0.52083 21 5 H 1S -0.22177 -0.20208 0.29254 0.00000 0.00000 22 6 H 1S -0.18266 0.21927 -0.24523 0.00000 0.00000 23 7 H 1S -0.10353 0.32278 0.21742 0.00000 0.00000 24 8 H 1S -0.10353 -0.32278 0.21742 0.00000 0.00000 25 9 H 1S -0.22177 0.20208 0.29254 0.00000 0.00000 26 10 H 1S -0.18266 -0.21927 -0.24523 0.00000 0.00000 16 17 18 19 20 V V V V V EIGENVALUES -- 0.25594 0.42029 0.57838 0.66972 0.68182 1 1 C 1S 0.00000 0.00000 0.02696 0.08061 -0.16851 2 2S 0.00000 0.00000 -0.15961 -0.53310 1.03474 3 2PX 0.00065 -0.00095 0.51561 -0.24561 -0.30609 4 2PY -0.00153 0.00226 -0.30279 0.29687 -0.34989 5 2PZ -0.47521 0.69856 0.00168 -0.00129 0.00071 6 2 C 1S 0.00000 0.00000 -0.02696 0.08061 0.16851 7 2S 0.00000 0.00000 0.15961 -0.53310 -1.03474 8 2PX 0.00065 0.00095 0.51561 0.24561 -0.30609 9 2PY -0.00153 -0.00225 -0.30279 -0.29687 -0.34989 10 2PZ -0.47521 -0.69856 0.00168 0.00129 0.00071 11 3 C 1S 0.00000 0.00000 0.01823 -0.00698 -0.05508 12 2S 0.00000 0.00000 -0.11501 0.03553 0.32148 13 2PX -0.00086 -0.00070 0.34970 0.53288 -0.08037 14 2PY 0.00203 0.00165 -0.31033 -0.07069 0.03573 15 2PZ 0.62832 0.51242 0.00148 0.00095 -0.00022 16 4 C 1S 0.00000 0.00000 -0.01823 -0.00698 0.05508 17 2S 0.00000 0.00000 0.11501 0.03553 -0.32148 18 2PX -0.00086 0.00070 0.34970 -0.53288 -0.08037 19 2PY 0.00203 -0.00166 -0.31033 0.07069 0.03573 20 2PZ 0.62832 -0.51242 0.00148 -0.00096 -0.00023 21 5 H 1S 0.00000 0.00000 0.47298 0.62594 0.68018 22 6 H 1S 0.00000 0.00000 0.44667 0.49151 -0.26860 23 7 H 1S 0.00000 0.00000 0.40896 -0.37158 0.08087 24 8 H 1S 0.00000 0.00000 -0.40896 -0.37158 -0.08087 25 9 H 1S 0.00000 0.00000 -0.47298 0.62594 -0.68018 26 10 H 1S 0.00000 0.00000 -0.44667 0.49151 0.26860 21 22 23 24 25 V V V V V EIGENVALUES -- 0.69639 0.70850 0.88559 0.93627 1.01905 1 1 C 1S 0.01542 0.02238 -0.08316 -0.09704 -0.02590 2 2S -0.11414 -0.11631 0.59492 0.71351 0.24640 3 2PX 0.18956 -0.06949 0.44317 -0.15203 0.88072 4 2PY 0.24042 -0.08927 -0.22827 0.59578 0.21456 5 2PZ -0.00052 0.00019 0.00134 -0.00213 0.00051 6 2 C 1S -0.01542 0.02238 -0.08316 0.09704 0.02590 7 2S 0.11414 -0.11631 0.59492 -0.71351 -0.24640 8 2PX 0.18956 0.06949 -0.44317 -0.15203 0.88072 9 2PY 0.24042 0.08927 0.22827 0.59578 0.21456 10 2PZ -0.00052 -0.00019 -0.00134 -0.00213 0.00051 11 3 C 1S -0.14195 -0.14068 0.03427 -0.05836 -0.04782 12 2S 0.92652 0.91045 -0.23802 0.44112 0.38419 13 2PX -0.11287 -0.14185 0.45501 0.76522 -0.14905 14 2PY -0.31398 -0.38693 -0.53502 0.32789 0.71558 15 2PZ 0.00086 0.00105 0.00235 -0.00002 -0.00251 16 4 C 1S 0.14195 -0.14068 0.03427 0.05836 0.04782 17 2S -0.92652 0.91045 -0.23802 -0.44112 -0.38419 18 2PX -0.11287 0.14185 -0.45501 0.76522 -0.14905 19 2PY -0.31398 0.38693 0.53502 0.32789 0.71558 20 2PZ 0.00086 -0.00106 -0.00235 -0.00002 -0.00252 21 5 H 1S -0.17521 0.07807 -0.54197 -0.17271 0.26979 22 6 H 1S -0.55617 -0.58168 0.44998 0.41904 -0.22177 23 7 H 1S 0.65881 -0.69696 -0.41775 0.22489 -0.37759 24 8 H 1S -0.65881 -0.69696 -0.41775 -0.22489 0.37759 25 9 H 1S 0.17521 0.07807 -0.54197 0.17271 -0.26979 26 10 H 1S 0.55617 -0.58168 0.44998 -0.41904 0.22177 26 V EIGENVALUES -- 1.10667 1 1 C 1S -0.06516 2 2S 0.53660 3 2PX 0.22642 4 2PY 0.92045 5 2PZ -0.00266 6 2 C 1S -0.06516 7 2S 0.53660 8 2PX -0.22642 9 2PY -0.92045 10 2PZ 0.00266 11 3 C 1S 0.07976 12 2S -0.65895 13 2PX -0.46638 14 2PY -0.60876 15 2PZ 0.00133 16 4 C 1S 0.07976 17 2S -0.65895 18 2PX 0.46638 19 2PY 0.60876 20 2PZ -0.00133 21 5 H 1S 0.28289 22 6 H 1S -0.11046 23 7 H 1S 0.00784 24 8 H 1S 0.00784 25 9 H 1S 0.28289 26 10 H 1S -0.11046 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.07077 2 2S -0.21069 0.79713 3 2PX -0.00169 -0.01929 0.60329 4 2PY 0.00118 -0.03332 -0.00260 0.62067 5 2PZ -0.00001 0.00008 -0.00023 0.00050 0.77764 6 2 C 1S 0.02001 -0.05492 0.10192 0.00329 0.00013 7 2S -0.05492 0.09993 -0.29544 -0.00088 -0.00040 8 2PX -0.10192 0.29544 -0.48249 -0.02224 -0.00076 9 2PY -0.00329 0.00088 -0.02224 -0.00641 0.00039 10 2PZ -0.00013 0.00040 -0.00076 0.00039 0.12487 11 3 C 1S -0.00535 0.01968 -0.01909 -0.01457 0.00002 12 2S 0.01599 -0.05345 0.05685 0.05895 -0.00011 13 2PX 0.02180 -0.09319 0.07276 0.03462 0.00008 14 2PY 0.00596 -0.01915 0.05102 0.01297 -0.00019 15 2PZ 0.00001 -0.00007 0.00003 -0.00021 -0.06805 16 4 C 1S 0.02878 -0.07303 -0.05739 -0.10731 0.00027 17 2S -0.07343 0.10241 0.13024 0.26404 -0.00068 18 2PX 0.06150 -0.15062 -0.09761 -0.19759 -0.00055 19 2PY 0.10384 -0.25193 -0.19164 -0.34034 0.00334 20 2PZ -0.00025 0.00061 -0.00057 0.00333 0.77355 21 5 H 1S 0.02695 -0.10321 0.12779 -0.04256 0.00031 22 6 H 1S -0.02132 0.08942 -0.09880 -0.02325 -0.00006 23 7 H 1S 0.02596 -0.08399 0.00721 -0.12525 0.00041 24 8 H 1S 0.01640 -0.06680 0.06556 0.02013 0.00002 25 9 H 1S -0.10724 0.27567 0.28363 -0.48182 0.00194 26 10 H 1S 0.02808 -0.08851 -0.10406 -0.05263 0.00003 6 7 8 9 10 6 2 C 1S 2.07077 7 2S -0.21069 0.79713 8 2PX 0.00169 0.01929 0.60329 9 2PY -0.00118 0.03332 -0.00260 0.62067 10 2PZ 0.00001 -0.00008 -0.00023 0.00050 0.77764 11 3 C 1S 0.02878 -0.07303 0.05739 0.10731 -0.00027 12 2S -0.07343 0.10241 -0.13024 -0.26404 0.00067 13 2PX -0.06150 0.15062 -0.09761 -0.19759 -0.00055 14 2PY -0.10384 0.25193 -0.19164 -0.34034 0.00333 15 2PZ 0.00025 -0.00061 -0.00057 0.00332 0.77355 16 4 C 1S -0.00535 0.01968 0.01909 0.01457 -0.00002 17 2S 0.01599 -0.05345 -0.05685 -0.05895 0.00011 18 2PX -0.02180 0.09319 0.07276 0.03462 0.00008 19 2PY -0.00596 0.01915 0.05102 0.01297 -0.00019 20 2PZ -0.00001 0.00007 0.00003 -0.00021 -0.06805 21 5 H 1S -0.10724 0.27567 -0.28363 0.48182 -0.00194 22 6 H 1S 0.02808 -0.08851 0.10406 0.05263 -0.00003 23 7 H 1S 0.01640 -0.06680 -0.06556 -0.02013 -0.00002 24 8 H 1S 0.02596 -0.08399 -0.00721 0.12525 -0.00041 25 9 H 1S 0.02695 -0.10321 -0.12779 0.04256 -0.00031 26 10 H 1S -0.02132 0.08942 0.09880 0.02325 0.00006 11 12 13 14 15 11 3 C 1S 2.07080 12 2S -0.20840 0.78268 13 2PX 0.00013 -0.01739 0.62073 14 2PY 0.00068 -0.03083 -0.00699 0.61029 15 2PZ 0.00000 0.00008 -0.00025 0.00066 0.81830 16 4 C 1S 0.00345 -0.01227 -0.00874 -0.00900 0.00002 17 2S -0.01227 0.03965 0.03423 0.03346 -0.00006 18 2PX 0.00874 -0.03423 -0.01741 -0.02700 0.00043 19 2PY 0.00900 -0.03346 -0.02700 -0.02018 -0.00083 20 2PZ -0.00002 0.00006 0.00043 -0.00083 -0.26679 21 5 H 1S 0.02955 -0.09963 0.00743 -0.12405 0.00041 22 6 H 1S -0.10874 0.28328 -0.55410 -0.00445 -0.00074 23 7 H 1S -0.00195 0.00403 0.00679 0.01145 -0.00003 24 8 H 1S -0.10790 0.27867 0.27550 -0.48238 0.00193 25 9 H 1S 0.01189 -0.04440 -0.02911 -0.02003 0.00002 26 10 H 1S 0.00659 -0.02401 -0.01795 -0.02625 0.00006 16 17 18 19 20 16 4 C 1S 2.07080 17 2S -0.20840 0.78268 18 2PX -0.00013 0.01739 0.62073 19 2PY -0.00068 0.03083 -0.00699 0.61029 20 2PZ 0.00000 -0.00008 -0.00025 0.00066 0.81830 21 5 H 1S 0.01189 -0.04440 0.02911 0.02003 -0.00003 22 6 H 1S 0.00659 -0.02401 0.01795 0.02625 -0.00006 23 7 H 1S -0.10790 0.27867 -0.27550 0.48238 -0.00193 24 8 H 1S -0.00195 0.00403 -0.00679 -0.01145 0.00003 25 9 H 1S 0.02955 -0.09963 -0.00743 0.12405 -0.00041 26 10 H 1S -0.10874 0.28328 0.55410 0.00445 0.00074 21 22 23 24 25 21 5 H 1S 0.60373 22 6 H 1S -0.09061 0.59538 23 7 H 1S 0.01448 -0.00841 0.59777 24 8 H 1S 0.13139 -0.15604 0.00389 0.59777 25 9 H 1S 0.10471 -0.00099 0.13139 0.01448 0.60373 26 10 H 1S -0.00099 0.02255 -0.15604 -0.00841 -0.09061 26 26 10 H 1S 0.59538 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.07077 2 2S -0.05233 0.79713 3 2PX 0.00000 0.00000 0.60329 4 2PY 0.00000 0.00000 0.00000 0.62067 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.77764 6 2 C 1S 0.00000 -0.00166 -0.00512 -0.00001 0.00000 7 2S -0.00166 0.03215 0.10467 0.00002 0.00000 8 2PX -0.00512 0.10467 0.15354 0.00082 0.00000 9 2PY -0.00001 0.00002 0.00082 -0.00114 0.00000 10 2PZ 0.00000 0.00000 0.00000 0.00000 0.02259 11 3 C 1S 0.00000 0.00003 0.00006 0.00003 0.00000 12 2S 0.00002 -0.00288 -0.00395 -0.00239 0.00000 13 2PX 0.00007 -0.00647 -0.00554 -0.00199 0.00000 14 2PY 0.00001 -0.00078 -0.00293 -0.00015 0.00000 15 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00151 16 4 C 1S 0.00000 -0.00336 -0.00218 -0.00712 0.00000 17 2S -0.00338 0.04192 0.02710 0.09588 0.00000 18 2PX -0.00234 0.03134 -0.01039 0.04905 0.00000 19 2PY -0.00689 0.09148 0.04758 0.06284 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.19235 21 5 H 1S 0.00013 -0.00944 -0.01406 -0.00192 0.00000 22 6 H 1S 0.00000 0.00050 0.00086 0.00008 0.00000 23 7 H 1S 0.00016 -0.00907 0.00007 -0.01718 0.00000 24 8 H 1S 0.00002 -0.00205 -0.00175 -0.00073 0.00000 25 9 H 1S -0.00677 0.13618 0.06639 0.19593 0.00000 26 10 H 1S 0.00018 -0.00956 -0.01182 -0.00408 0.00000 6 7 8 9 10 6 2 C 1S 2.07077 7 2S -0.05233 0.79713 8 2PX 0.00000 0.00000 0.60329 9 2PY 0.00000 0.00000 0.00000 0.62067 10 2PZ 0.00000 0.00000 0.00000 0.00000 0.77764 11 3 C 1S 0.00000 -0.00336 -0.00218 -0.00712 0.00000 12 2S -0.00338 0.04192 0.02710 0.09588 0.00000 13 2PX -0.00234 0.03134 -0.01039 0.04905 0.00000 14 2PY -0.00689 0.09148 0.04758 0.06284 0.00000 15 2PZ 0.00000 0.00000 0.00000 0.00000 0.19235 16 4 C 1S 0.00000 0.00003 0.00006 0.00003 0.00000 17 2S 0.00002 -0.00288 -0.00395 -0.00239 0.00000 18 2PX 0.00007 -0.00647 -0.00554 -0.00199 0.00000 19 2PY 0.00001 -0.00078 -0.00293 -0.00015 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00151 21 5 H 1S -0.00677 0.13618 0.06639 0.19593 0.00000 22 6 H 1S 0.00018 -0.00956 -0.01182 -0.00408 0.00000 23 7 H 1S 0.00002 -0.00205 -0.00175 -0.00073 0.00000 24 8 H 1S 0.00016 -0.00907 0.00007 -0.01718 0.00000 25 9 H 1S 0.00013 -0.00944 -0.01406 -0.00192 0.00000 26 10 H 1S 0.00000 0.00050 0.00086 0.00008 0.00000 11 12 13 14 15 11 3 C 1S 2.07080 12 2S -0.05176 0.78268 13 2PX 0.00000 0.00000 0.62073 14 2PY 0.00000 0.00000 0.00000 0.61029 15 2PZ 0.00000 0.00000 0.00000 0.00000 0.81830 16 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00010 0.00012 0.00010 0.00000 18 2PX 0.00000 0.00012 0.00008 0.00013 0.00000 19 2PY 0.00000 0.00010 0.00013 0.00006 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00022 21 5 H 1S 0.00019 -0.01106 0.00006 -0.01744 0.00000 22 6 H 1S -0.00691 0.14045 0.26037 0.00008 0.00000 23 7 H 1S 0.00000 0.00000 0.00001 0.00002 0.00000 24 8 H 1S -0.00685 0.13809 0.06118 0.19988 0.00000 25 9 H 1S 0.00001 -0.00149 -0.00141 -0.00011 0.00000 26 10 H 1S 0.00000 -0.00001 -0.00001 -0.00001 0.00000 16 17 18 19 20 16 4 C 1S 2.07080 17 2S -0.05176 0.78268 18 2PX 0.00000 0.00000 0.62073 19 2PY 0.00000 0.00000 0.00000 0.61029 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.81830 21 5 H 1S 0.00001 -0.00149 -0.00141 -0.00011 0.00000 22 6 H 1S 0.00000 -0.00001 -0.00001 -0.00001 0.00000 23 7 H 1S -0.00685 0.13809 0.06118 0.19988 0.00000 24 8 H 1S 0.00000 0.00000 0.00001 0.00002 0.00000 25 9 H 1S 0.00019 -0.01106 0.00006 -0.01744 0.00000 26 10 H 1S -0.00691 0.14045 0.26037 0.00008 0.00000 21 22 23 24 25 21 5 H 1S 0.60373 22 6 H 1S -0.00508 0.59538 23 7 H 1S 0.00071 0.00000 0.59777 24 8 H 1S 0.00212 -0.02428 0.00000 0.59777 25 9 H 1S 0.00149 0.00000 0.00212 0.00071 0.60373 26 10 H 1S 0.00000 0.00000 -0.02428 0.00000 -0.00508 26 26 10 H 1S 0.59538 Gross orbital populations: 1 1 1 C 1S 1.99287 2 2S 1.13783 3 2PX 0.94662 4 2PY 0.98862 5 2PZ 0.99107 6 2 C 1S 1.99287 7 2S 1.13783 8 2PX 0.94662 9 2PY 0.98862 10 2PZ 0.99107 11 3 C 1S 1.99294 12 2S 1.14956 13 2PX 0.99498 14 2PY 0.98417 15 2PZ 1.00892 16 4 C 1S 1.99294 17 2S 1.14956 18 2PX 0.99498 19 2PY 0.98417 20 2PZ 1.00892 21 5 H 1S 0.93815 22 6 H 1S 0.93615 23 7 H 1S 0.93811 24 8 H 1S 0.93811 25 9 H 1S 0.93815 26 10 H 1S 0.93615 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.764840 0.404595 -0.028394 0.603897 -0.025287 0.001445 2 C 0.404595 4.764840 0.603897 -0.028394 0.391728 -0.025284 3 C -0.028394 0.603897 4.799290 0.000722 -0.028253 0.393994 4 C 0.603897 -0.028394 0.000722 4.799290 -0.002995 -0.000020 5 H -0.025287 0.391728 -0.028253 -0.002995 0.603734 -0.005077 6 H 0.001445 -0.025284 0.393994 -0.000020 -0.005077 0.595377 7 H -0.026021 -0.004513 0.000034 0.392303 0.000705 -0.000002 8 H -0.004513 -0.026021 0.392303 0.000034 0.002117 -0.024283 9 H 0.391728 -0.025287 -0.002995 -0.028253 0.001486 -0.000003 10 H -0.025284 0.001445 -0.000020 0.393994 -0.000003 0.000000 7 8 9 10 1 C -0.026021 -0.004513 0.391728 -0.025284 2 C -0.004513 -0.026021 -0.025287 0.001445 3 C 0.000034 0.392303 -0.002995 -0.000020 4 C 0.392303 0.000034 -0.028253 0.393994 5 H 0.000705 0.002117 0.001486 -0.000003 6 H -0.000002 -0.024283 -0.000003 0.000000 7 H 0.597772 0.000001 0.002117 -0.024283 8 H 0.000001 0.597772 0.000705 -0.000002 9 H 0.002117 0.000705 0.603734 -0.005077 10 H -0.024283 -0.000002 -0.005077 0.595377 Mulliken atomic charges: 1 1 C -0.057007 2 C -0.057007 3 C -0.130578 4 C -0.130578 5 H 0.061846 6 H 0.063851 7 H 0.061887 8 H 0.061887 9 H 0.061846 10 H 0.063851 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.004840 2 C 0.004840 3 C -0.004840 4 C -0.004840 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): = 6713.1043 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= -22.4431 YY= -22.2852 ZZ= -25.1454 XY= -0.1834 XZ= 0.0043 YZ= -0.0095 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8481 YY= 1.0060 ZZ= -1.8542 XY= -0.1834 XZ= 0.0043 YZ= -0.0095 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 519.3757 YYY= 17.4053 ZZZ= 1.4093 XYY= 172.0028 XXY= 8.6721 XXZ= 0.3533 XZZ= 193.9705 YZZ= 6.5467 YYZ= 0.4212 XYZ= 0.0755 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8236.3859 YYYY= -165.4309 ZZZZ= -20.3951 XXXY= -229.9538 XXXZ= -8.8557 YYYX= -201.9563 YYYZ= -0.2280 ZZZX= -10.8034 ZZZY= -0.2156 XXYY= -1395.0602 XXZZ= -1542.4014 YYZZ= -34.0773 XXYZ= -0.6650 YYXZ= -3.2307 ZZXY= -74.0926 N-N= 1.041021518309D+02 E-N=-5.645119674084D+02 KE= 1.519946589358D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -11.03211 15.62422 2 O -11.03189 15.65544 3 O -11.01797 15.63908 4 O -11.01796 15.63961 5 O -1.03528 1.43684 6 O -0.95243 1.48240 7 O -0.76874 1.31577 8 O -0.70922 1.06928 9 O -0.59654 1.08479 10 O -0.59152 0.96665 11 O -0.50457 1.30610 12 O -0.49789 1.07298 13 O -0.43252 1.18311 14 O -0.39906 1.16589 15 O -0.27615 1.35516 16 V 0.25594 1.74219 17 V 0.42029 2.01785 18 V 0.57838 2.03451 19 V 0.66972 2.17840 20 V 0.68182 2.84734 21 V 0.69639 2.45649 22 V 0.70850 2.44520 23 V 0.88559 2.69874 24 V 0.93627 3.14285 25 V 1.01905 3.11984 26 V 1.10667 3.51455 Total kinetic energy from orbitals= 1.519946589358D+02 1\1\GINC-CX1-2-2-1\FOpt\RHF\STO-3G\C4H6\CALLAN\04-Nov-2008\0\\# HF/sto -3g pop=full nosymm opt\\butadiene\\0,1\C,-6.971491181,-0.2056144045,- 0.0178445731\C,-8.4564554422,-0.315068213,-0.0195154534\C,-9.109435384 2,-1.4547494477,-0.0167296044\C,-6.3185112309,0.9340668107,-0.02063645 26\H,-8.9973945206,0.6247502469,-0.0232832454\H,-10.1898804211,-1.4966 697142,-0.0180663414\H,-6.8294229155,1.8874753342,-0.0244135505\H,-8.5 985236907,-2.4081579922,-0.0129590088\H,-6.4305521097,-1.1454328478,-0 .0140716237\H,-5.2380661941,0.9759870776,-0.0192996166\\Version=AM64L- G03RevD.02\HF=-153.0203656\RMSD=4.757e-09\RMSF=8.905e-05\Thermal=0.\Di pole=0.,0.,-0.0000002\PG=C01 [X(C4H6)]\\@ ROSE IS A RED TY COBB IS BLUE 'CAUSE PETE JUST HIT NO. 4592. Job cpu time: 0 days 0 hours 0 minutes 0.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 03 at Tue Nov 4 13:56:49 2008.