Entering Link 1 = C:\G03W\l1.exe PID= 3924. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 24-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\bc608\Year 3 Labs\Computational Labs\Module 3\Exercise 1\Diels Alder\Starting materials\BUTADIENE_ B3LYP_FREQ.chk --------------------------------------------------- # freq rb3lyp/6-31g(d) geom=connectivity pop=(full) --------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/7=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.73573 0.5632 -0.00001 H 1.19369 1.55193 -0.00009 C -0.73573 0.5632 0.00002 H -1.19369 1.55193 0.00017 C -1.54684 -0.50321 -0.00009 H -2.62663 -0.38836 -0.00002 H -1.17125 -1.52354 -0.00024 C 1.54684 -0.50321 0.00007 H 2.62663 -0.38836 0.00003 H 1.17125 -1.52354 0.00019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735733 0.563205 -0.000008 2 1 0 1.193691 1.551931 -0.000093 3 6 0 -0.735733 0.563205 0.000025 4 1 0 -1.193691 1.551931 0.000167 5 6 0 -1.546837 -0.503210 -0.000093 6 1 0 -2.626627 -0.388357 -0.000023 7 1 0 -1.171249 -1.523542 -0.000244 8 6 0 1.546837 -0.503210 0.000072 9 1 0 2.626627 -0.388357 0.000027 10 1 0 1.171249 -1.523542 0.000194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089635 0.000000 3 C 1.471466 2.168007 0.000000 4 H 2.168007 2.387382 1.089635 0.000000 5 C 2.519398 3.425506 1.339824 2.085261 0.000000 6 H 3.494414 4.284803 2.116825 2.412057 1.085881 7 H 2.826852 3.879623 2.131710 3.075555 1.087265 8 C 1.339824 2.085261 2.519398 3.425506 3.093674 9 H 2.116825 2.412057 3.494414 4.284803 4.175044 10 H 2.131710 3.075555 2.826852 3.879623 2.903286 6 7 8 9 10 6 H 0.000000 7 H 1.845744 0.000000 8 C 4.175044 2.903286 0.000000 9 H 5.253253 3.963900 1.085881 0.000000 10 H 3.963900 2.342497 1.087265 1.845744 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735733 0.563205 -0.000008 2 1 0 1.193691 1.551931 -0.000093 3 6 0 -0.735733 0.563205 0.000025 4 1 0 -1.193691 1.551931 0.000167 5 6 0 -1.546837 -0.503210 -0.000093 6 1 0 -2.626627 -0.388357 -0.000023 7 1 0 -1.171249 -1.523542 -0.000244 8 6 0 1.546837 -0.503210 0.000072 9 1 0 2.626627 -0.388357 0.000027 10 1 0 1.171249 -1.523542 0.000194 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4890351 5.6178382 4.4535540 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4505141256 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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= 5280170. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -155.985949523 A.U. after 12 cycles Convg = 0.1678D-08 -V/T = 2.0103 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 72 NOA= 15 NOB= 15 NVA= 57 NVB= 57 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4275056. There are 33 degrees of freedom in the 1st order CPHF. 30 vectors were produced by pass 0. AX will form 30 AO Fock derivatives at one time. 30 vectors were produced by pass 1. 30 vectors were produced by pass 2. 30 vectors were produced by pass 3. 30 vectors were produced by pass 4. 10 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.78D-15 Conv= 1.00D-12. Inverted reduced A of dimension 163 with in-core refinement. Isotropic polarizability for W= 0.000000 41.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19201 -10.19170 -10.18281 -10.18281 -0.79825 Alpha occ. eigenvalues -- -0.72473 -0.61822 -0.52665 -0.48753 -0.43660 Alpha occ. eigenvalues -- -0.41614 -0.35981 -0.34781 -0.31708 -0.22735 Alpha virt. eigenvalues -- -0.03012 0.09643 0.10085 0.11473 0.15316 Alpha virt. eigenvalues -- 0.19203 0.20160 0.21004 0.30626 0.34060 Alpha virt. eigenvalues -- 0.43260 0.46726 0.52743 0.53218 0.58672 Alpha virt. eigenvalues -- 0.59540 0.62694 0.64102 0.67725 0.68961 Alpha virt. eigenvalues -- 0.69324 0.83372 0.86037 0.88102 0.89353 Alpha virt. eigenvalues -- 0.93026 0.95614 0.98679 1.05505 1.07750 Alpha virt. eigenvalues -- 1.18329 1.23834 1.34038 1.45807 1.48266 Alpha virt. eigenvalues -- 1.52120 1.65586 1.75247 1.77705 1.87988 Alpha virt. eigenvalues -- 1.96080 2.00783 2.10507 2.16320 2.21973 Alpha virt. eigenvalues -- 2.25189 2.27883 2.54175 2.54999 2.55380 Alpha virt. eigenvalues -- 2.62132 2.86570 3.07927 4.06619 4.14860 Alpha virt. eigenvalues -- 4.20068 4.48261 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.19201 -10.19170 -10.18281 -10.18281 -0.79825 1 1 C 1S 0.70116 0.70134 0.03336 -0.03198 -0.13436 2 2S 0.03462 0.03510 0.00198 -0.00200 0.26107 3 2PX 0.00012 -0.00032 0.00019 -0.00016 -0.02499 4 2PY 0.00000 -0.00011 -0.00023 0.00028 -0.04150 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00729 -0.01458 -0.00405 0.00341 0.17214 7 3PX -0.00078 0.00227 -0.00099 0.00085 -0.00686 8 3PY 0.00054 0.00227 0.00149 -0.00113 0.00411 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00690 -0.00604 -0.00004 0.00016 0.00603 11 4YY -0.00664 -0.00634 -0.00010 0.00011 0.00094 12 4ZZ -0.00690 -0.00662 -0.00025 0.00019 -0.01424 13 4XY -0.00008 -0.00023 -0.00004 0.00006 -0.00133 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00028 -0.00024 0.00002 -0.00003 0.06541 17 2S 0.00138 0.00088 0.00011 0.00005 0.00962 18 3 C 1S 0.70117 -0.70134 -0.03336 -0.03197 -0.13436 19 2S 0.03462 -0.03510 -0.00198 -0.00200 0.26107 20 2PX -0.00012 -0.00032 0.00019 0.00016 0.02499 21 2PY 0.00000 0.00011 0.00023 0.00028 -0.04150 22 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 3S -0.00729 0.01458 0.00405 0.00341 0.17214 24 3PX 0.00078 0.00227 -0.00099 -0.00085 0.00686 25 3PY 0.00054 -0.00227 -0.00149 -0.00113 0.00411 26 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 4XX -0.00690 0.00604 0.00004 0.00016 0.00603 28 4YY -0.00664 0.00634 0.00010 0.00011 0.00094 29 4ZZ -0.00690 0.00662 0.00025 0.00019 -0.01424 30 4XY 0.00008 -0.00023 -0.00004 -0.00006 0.00133 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 H 1S -0.00028 0.00024 -0.00002 -0.00003 0.06541 34 2S 0.00138 -0.00088 -0.00011 0.00005 0.00962 35 5 C 1S 0.03163 -0.03302 0.70126 0.70116 -0.09269 36 2S 0.00112 -0.00129 0.03486 0.03480 0.17707 37 2PX -0.00022 0.00012 0.00005 -0.00001 0.05141 38 2PY -0.00021 0.00020 0.00000 0.00004 0.05398 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 40 3S 0.00275 -0.00416 -0.00997 -0.00921 0.13109 41 3PX 0.00112 -0.00175 -0.00074 -0.00031 0.00876 42 3PY 0.00085 -0.00080 -0.00058 -0.00066 0.00592 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XX -0.00043 0.00046 -0.00659 -0.00665 0.00255 45 4YY -0.00046 0.00063 -0.00655 -0.00656 0.00335 46 4ZZ -0.00044 0.00037 -0.00687 -0.00694 -0.01011 47 4XY -0.00001 0.00005 0.00010 0.00011 0.00434 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S -0.00003 0.00003 -0.00024 -0.00022 0.04151 51 2S 0.00027 -0.00021 0.00146 0.00161 0.00796 52 7 H 1S -0.00011 0.00014 -0.00022 -0.00025 0.04608 53 2S -0.00010 0.00038 0.00180 0.00140 0.00976 54 8 C 1S 0.03163 0.03302 -0.70111 0.70131 -0.09269 55 2S 0.00112 0.00129 -0.03485 0.03481 0.17707 56 2PX 0.00022 0.00012 0.00005 0.00001 -0.05141 57 2PY -0.00021 -0.00020 0.00000 0.00004 0.05398 58 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 3S 0.00275 0.00416 0.00997 -0.00921 0.13109 60 3PX -0.00112 -0.00175 -0.00074 0.00031 -0.00876 61 3PY 0.00085 0.00080 0.00058 -0.00066 0.00592 62 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XX -0.00043 -0.00046 0.00658 -0.00665 0.00255 64 4YY -0.00046 -0.00063 0.00654 -0.00656 0.00335 65 4ZZ -0.00044 -0.00037 0.00687 -0.00694 -0.01011 66 4XY 0.00001 0.00005 0.00010 -0.00011 -0.00434 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 H 1S -0.00003 -0.00003 0.00024 -0.00022 0.04151 70 2S 0.00027 0.00021 -0.00146 0.00161 0.00796 71 10 H 1S -0.00011 -0.00014 0.00022 -0.00025 0.04608 72 2S -0.00010 -0.00038 -0.00180 0.00140 0.00976 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.72473 -0.61822 -0.52665 -0.48753 -0.43660 1 1 C 1S 0.09020 0.07483 0.08783 -0.00803 -0.01278 2 2S -0.18086 -0.15295 -0.18359 0.01930 0.02478 3 2PX -0.11238 0.13726 -0.10450 -0.18253 0.20460 4 2PY 0.06161 -0.13261 -0.07739 -0.18791 -0.20963 5 2PZ -0.00001 0.00000 0.00001 0.00001 0.00000 6 3S -0.11643 -0.12892 -0.15466 0.00954 0.01888 7 3PX -0.02879 0.03421 -0.02630 -0.05618 0.06767 8 3PY -0.01781 -0.04549 -0.06109 -0.06067 -0.07523 9 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 10 4XX 0.00760 -0.00486 0.00950 -0.00036 -0.00188 11 4YY -0.00590 0.00289 -0.00423 -0.00531 -0.00325 12 4ZZ 0.00815 0.00681 0.00672 -0.00014 -0.00094 13 4XY 0.00555 -0.00603 -0.00866 0.00125 -0.00272 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.05582 -0.08586 -0.13633 -0.12543 -0.05173 17 2S -0.00501 -0.03359 -0.06582 -0.09337 -0.04536 18 3 C 1S -0.09020 0.07483 -0.08783 -0.00803 -0.01278 19 2S 0.18086 -0.15295 0.18359 0.01930 0.02478 20 2PX -0.11238 -0.13726 -0.10450 0.18253 -0.20460 21 2PY -0.06161 -0.13261 0.07739 -0.18791 -0.20963 22 2PZ -0.00001 -0.00001 0.00002 -0.00002 -0.00001 23 3S 0.11643 -0.12892 0.15466 0.00954 0.01888 24 3PX -0.02879 -0.03421 -0.02630 0.05618 -0.06767 25 3PY 0.01781 -0.04549 0.06109 -0.06067 -0.07523 26 3PZ 0.00000 0.00000 0.00001 -0.00001 0.00000 27 4XX -0.00760 -0.00486 -0.00950 -0.00036 -0.00188 28 4YY 0.00590 0.00289 0.00423 -0.00531 -0.00325 29 4ZZ -0.00815 0.00681 -0.00672 -0.00014 -0.00094 30 4XY 0.00555 0.00603 -0.00866 -0.00125 0.00272 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 H 1S 0.05582 -0.08586 0.13633 -0.12543 -0.05173 34 2S 0.00501 -0.03359 0.06582 -0.09337 -0.04536 35 5 C 1S -0.12940 -0.10610 0.06178 0.01136 -0.00215 36 2S 0.25064 0.21112 -0.12669 -0.02446 0.00644 37 2PX 0.02695 -0.04294 0.08010 0.20932 0.10085 38 2PY 0.05820 -0.05626 0.19040 -0.08812 0.28399 39 2PZ 0.00001 0.00000 0.00002 -0.00002 0.00004 40 3S 0.21553 0.18305 -0.11754 -0.02855 -0.02392 41 3PX 0.00448 -0.02008 0.04112 0.08545 0.02410 42 3PY 0.00079 -0.02424 0.07231 -0.03403 0.09577 43 3PZ 0.00000 0.00000 0.00001 -0.00001 0.00001 44 4XX 0.00203 0.00317 -0.00574 -0.00317 -0.00322 45 4YY 0.00443 0.00056 0.00139 0.00183 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4XZ 0.00166 49 4YZ 0.00285 50 6 H 1S 0.52919 51 2S 0.32649 52 7 H 1S 0.52984 53 2S 0.32941 54 8 C 1S 1.99170 55 2S 0.70288 56 2PX 0.74571 57 2PY 0.75388 58 2PZ 0.55720 59 3S 0.58877 60 3PX 0.28375 61 3PY 0.25013 62 3PZ 0.44953 63 4XX 0.01352 64 4YY 0.01078 65 4ZZ -0.02580 66 4XY 0.00792 67 4XZ 0.00166 68 4YZ 0.00285 69 9 H 1S 0.52919 70 2S 0.32649 71 10 H 1S 0.52984 72 2S 0.32941 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.752953 0.364297 0.448105 -0.043445 -0.038769 0.004446 2 H 0.364297 0.612878 -0.043445 -0.006886 0.006464 -0.000167 3 C 0.448105 -0.043445 4.752953 0.364297 0.653737 -0.020404 4 H -0.043445 -0.006886 0.364297 0.612878 -0.057724 -0.008376 5 C -0.038769 0.006464 0.653737 -0.057724 5.057231 0.364732 6 H 0.004446 -0.000167 -0.020404 -0.008376 0.364732 0.558584 7 H -0.012456 0.000017 -0.030957 0.006018 0.364826 -0.043115 8 C 0.653737 -0.057724 -0.038769 0.006464 -0.021283 0.000081 9 H -0.020404 -0.008376 0.004446 -0.000167 0.000081 0.000001 10 H -0.030957 0.006018 -0.012456 0.000017 0.005192 -0.000102 7 8 9 10 1 C -0.012456 0.653737 -0.020404 -0.030957 2 H 0.000017 -0.057724 -0.008376 0.006018 3 C -0.030957 -0.038769 0.004446 -0.012456 4 H 0.006018 0.006464 -0.000167 0.000017 5 C 0.364826 -0.021283 0.000081 0.005192 6 H -0.043115 0.000081 0.000001 -0.000102 7 H 0.566540 0.005192 -0.000102 0.003287 8 C 0.005192 5.057231 0.364732 0.364826 9 H -0.000102 0.364732 0.558584 -0.043115 10 H 0.003287 0.364826 -0.043115 0.566540 Mulliken atomic charges: 1 1 C -0.077508 2 H 0.126924 3 C -0.077508 4 H 0.126924 5 C -0.334486 6 H 0.144320 7 H 0.140751 8 C -0.334486 9 H 0.144320 10 H 0.140751 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.049415 2 H 0.000000 3 C 0.049415 4 H 0.000000 5 C -0.049415 6 H 0.000000 7 H 0.000000 8 C -0.049415 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.066498 2 H -0.005287 3 C 0.066498 4 H -0.005287 5 C -0.114621 6 H 0.026651 7 H 0.026758 8 C -0.114621 9 H 0.026651 10 H 0.026758 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.061212 2 H 0.000000 3 C 0.061212 4 H 0.000000 5 C -0.061212 6 H 0.000000 7 H 0.000000 8 C -0.061212 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 308.6268 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0850 Z= 0.0000 Tot= 0.0850 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.7357 YY= -22.4597 ZZ= -27.9017 XY= 0.0000 XZ= -0.0002 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6300 YY= 1.9060 ZZ= -3.5360 XY= 0.0000 XZ= -0.0002 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.2952 ZZZ= 0.0001 XYY= 0.0000 XXY= 0.1071 XXZ= 0.0002 XZZ= 0.0000 YZZ= 0.2105 YYZ= 0.0001 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -264.1769 YYYY= -95.2407 ZZZZ= -28.9105 XXXY= 0.0000 XXXZ= -0.0055 YYYX= 0.0000 YYYZ= -0.0005 ZZZX= -0.0049 ZZZY= -0.0007 XXYY= -64.1041 XXZZ= -59.1172 YYZZ= -23.0037 XXYZ= -0.0001 YYXZ= -0.0014 ZZXY= 0.0000 N-N= 1.044505141256D+02 E-N=-5.693512415545D+02 KE= 1.543943326031D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.19201 15.87643 2 (A)--O -10.19170 15.88398 3 (A)--O -10.18281 15.88002 4 (A)--O -10.18281 15.87958 5 (A)--O -0.79825 1.52307 6 (A)--O -0.72473 1.58309 7 (A)--O -0.61822 1.36280 8 (A)--O -0.52665 1.29127 9 (A)--O -0.48753 0.95425 10 (A)--O -0.43660 1.27371 11 (A)--O -0.41614 1.13935 12 (A)--O -0.35981 1.23256 13 (A)--O -0.34781 1.20150 14 (A)--O -0.31708 0.98518 15 (A)--O -0.22735 1.13038 16 (A)--V -0.03012 1.21315 17 (A)--V 0.09643 1.45384 18 (A)--V 0.10085 0.89807 19 (A)--V 0.11473 0.96029 20 (A)--V 0.15316 0.98332 21 (A)--V 0.19203 1.24159 22 (A)--V 0.20160 1.26921 23 (A)--V 0.21004 1.00448 24 (A)--V 0.30626 1.26913 25 (A)--V 0.34060 1.46343 26 (A)--V 0.43260 1.41827 27 (A)--V 0.46726 1.50728 28 (A)--V 0.52743 1.98785 29 (A)--V 0.53218 1.61897 30 (A)--V 0.58672 2.12778 31 (A)--V 0.59540 2.06636 32 (A)--V 0.62694 1.52304 33 (A)--V 0.64102 2.22052 34 (A)--V 0.67725 2.31243 35 (A)--V 0.68961 2.32056 36 (A)--V 0.69324 2.22967 37 (A)--V 0.83372 2.61258 38 (A)--V 0.86037 2.74761 39 (A)--V 0.88102 2.82864 40 (A)--V 0.89353 2.67347 41 (A)--V 0.93026 2.69243 42 (A)--V 0.95614 2.62482 43 (A)--V 0.98679 2.69008 44 (A)--V 1.05505 2.04316 45 (A)--V 1.07750 2.27782 46 (A)--V 1.18329 2.24466 47 (A)--V 1.23834 2.35187 48 (A)--V 1.34038 2.49948 49 (A)--V 1.45807 2.59090 50 (A)--V 1.48266 2.52730 51 (A)--V 1.52120 2.71383 52 (A)--V 1.65586 2.77892 53 (A)--V 1.75247 2.89627 54 (A)--V 1.77705 3.08462 55 (A)--V 1.87988 3.21170 56 (A)--V 1.96080 3.32972 57 (A)--V 2.00783 3.34427 58 (A)--V 2.10507 3.51619 59 (A)--V 2.16320 3.34529 60 (A)--V 2.21973 3.53100 61 (A)--V 2.25189 3.70005 62 (A)--V 2.27883 3.50605 63 (A)--V 2.54175 3.95491 64 (A)--V 2.54999 3.81679 65 (A)--V 2.55380 4.25726 66 (A)--V 2.62132 4.47832 67 (A)--V 2.86570 4.74417 68 (A)--V 3.07927 5.00162 69 (A)--V 4.06619 10.11517 70 (A)--V 4.14860 10.10736 71 (A)--V 4.20068 10.03196 72 (A)--V 4.48261 10.06198 Total kinetic energy from orbitals= 1.543943326031D+02 Exact polarizability: 62.389 0.000 45.818 0.001 0.001 15.435 Approx polarizability: 91.707 0.000 71.479 0.003 0.001 21.396 Full mass-weighted force constant matrix: Low frequencies --- -126.8700 -20.1185 -7.6574 -0.0010 0.0005 0.0011 Low frequencies --- 5.1829 297.5400 517.3433 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.7658451 0.2503649 3.9501123 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -126.8429 297.5400 517.3418 Red. masses -- 1.4349 2.5654 1.1883 Frc consts -- 0.0136 0.1338 0.1874 IR Inten -- 0.0000 0.0145 11.1636 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.00 0.10 0.00 0.00 0.00 0.08 2 1 0.00 0.00 0.46 0.12 0.04 0.00 0.00 0.00 -0.32 3 6 0.00 0.00 -0.12 0.00 0.10 0.00 0.00 0.00 0.08 4 1 0.00 0.00 -0.46 -0.12 0.04 0.00 0.00 0.00 -0.32 5 6 0.00 0.00 0.08 0.24 -0.07 0.00 0.00 0.00 -0.04 6 1 0.00 0.00 -0.16 0.21 -0.36 0.00 0.00 0.00 -0.53 7 1 0.00 0.00 0.49 0.49 0.02 0.00 0.00 0.00 0.33 8 6 0.00 0.00 -0.08 -0.24 -0.07 0.00 0.00 0.00 -0.04 9 1 0.00 0.00 0.16 -0.21 -0.36 0.00 0.00 0.00 -0.53 10 1 0.00 0.00 -0.49 -0.49 0.02 0.00 0.00 0.00 0.33 4 5 6 A A A Frequencies -- 567.7161 748.3709 888.3915 Red. masses -- 2.0765 1.7503 2.1196 Frc consts -- 0.3943 0.5776 0.9856 IR Inten -- 4.8988 0.0000 0.0485 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.17 0.00 0.00 0.00 0.18 0.16 0.06 0.00 2 1 0.02 0.21 0.00 0.00 0.00 -0.07 0.12 0.08 0.00 3 6 0.11 -0.17 0.00 0.00 0.00 -0.18 -0.16 0.06 0.00 4 1 0.02 -0.21 0.00 0.00 0.00 0.07 -0.12 0.08 0.00 5 6 -0.07 -0.05 0.00 0.00 0.00 0.01 -0.14 -0.03 0.00 6 1 -0.03 0.36 0.00 0.00 0.00 0.62 -0.20 -0.54 0.00 7 1 -0.48 -0.20 0.00 0.00 0.00 -0.27 0.28 0.12 0.00 8 6 -0.07 0.05 0.00 0.00 0.00 -0.01 0.14 -0.03 0.00 9 1 -0.03 -0.36 0.00 0.00 0.00 -0.62 0.20 -0.54 0.00 10 1 -0.48 0.20 0.00 0.00 0.00 0.27 -0.28 0.12 0.00 7 8 9 A A A Frequencies -- 927.7289 929.6305 1037.4219 Red. masses -- 1.4202 1.3621 1.0889 Frc consts -- 0.7202 0.6935 0.6905 IR Inten -- 0.0000 70.2468 25.6021 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.00 0.00 0.04 0.00 0.00 -0.06 2 1 0.00 0.00 -0.02 0.00 0.00 -0.04 0.00 0.00 0.56 3 6 0.00 0.00 -0.06 0.00 0.00 0.04 0.00 0.00 -0.06 4 1 0.00 0.00 0.02 0.00 0.00 -0.04 0.00 0.00 0.56 5 6 0.00 0.00 0.12 0.00 0.00 -0.12 0.00 0.00 0.00 6 1 0.00 0.00 -0.46 0.00 0.00 0.50 0.00 0.00 -0.23 7 1 0.00 0.00 -0.52 0.00 0.00 0.48 0.00 0.00 0.35 8 6 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 0.00 0.00 9 1 0.00 0.00 0.46 0.00 0.00 0.50 0.00 0.00 -0.23 10 1 0.00 0.00 0.52 0.00 0.00 0.48 0.00 0.00 0.35 10 11 12 A A A Frequencies -- 1039.4030 1073.7674 1121.5394 Red. masses -- 1.1233 1.4507 1.6136 Frc consts -- 0.7150 0.9855 1.1959 IR Inten -- 0.0000 0.0104 9.9940 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.09 0.08 0.00 0.08 0.07 0.00 2 1 0.00 0.00 0.61 0.48 -0.10 0.00 0.29 -0.03 0.00 3 6 0.00 0.00 0.07 -0.09 0.08 0.00 0.08 -0.07 0.00 4 1 0.00 0.00 -0.61 -0.48 -0.10 0.00 0.29 0.03 0.00 5 6 0.00 0.00 0.00 0.02 -0.07 0.00 -0.12 0.02 0.00 6 1 0.00 0.00 0.19 0.05 0.26 0.00 -0.17 -0.48 0.00 7 1 0.00 0.00 -0.30 -0.35 -0.21 0.00 0.31 0.17 0.00 8 6 0.00 0.00 0.00 -0.02 -0.07 0.00 -0.12 -0.02 0.00 9 1 0.00 0.00 -0.19 -0.05 0.26 0.00 -0.17 0.48 0.00 10 1 0.00 0.00 0.30 0.35 -0.21 0.00 0.31 -0.17 0.00 13 14 15 A A A Frequencies -- 1330.7460 1374.1024 1461.2913 Red. masses -- 1.2790 1.2645 1.1542 Frc consts -- 1.3345 1.4067 1.4521 IR Inten -- 0.2982 0.5051 2.8924 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.00 -0.02 -0.07 0.00 -0.05 0.06 0.00 2 1 0.52 -0.31 0.00 0.51 -0.33 0.00 0.28 -0.09 0.00 3 6 -0.02 0.06 0.00 0.02 -0.07 0.00 -0.05 -0.06 0.00 4 1 0.52 0.31 0.00 -0.51 -0.33 0.00 0.28 0.09 0.00 5 6 0.00 -0.09 0.00 -0.01 0.08 0.00 -0.01 -0.03 0.00 6 1 -0.01 -0.08 0.00 0.00 0.05 0.00 0.06 0.47 0.00 7 1 -0.27 -0.20 0.00 0.28 0.19 0.00 0.40 0.14 0.00 8 6 0.00 0.09 0.00 0.01 0.08 0.00 -0.01 0.03 0.00 9 1 -0.01 0.08 0.00 0.00 0.05 0.00 0.06 -0.47 0.00 10 1 -0.27 0.20 0.00 -0.28 0.19 0.00 0.40 -0.14 0.00 16 17 18 A A A Frequencies -- 1489.2284 1690.9617 1724.6442 Red. masses -- 1.3004 4.2771 3.6441 Frc consts -- 1.6993 7.2055 6.3862 IR Inten -- 6.7513 1.7498 0.8225 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.03 0.00 0.24 -0.16 0.00 0.16 -0.20 0.00 2 1 -0.18 0.10 0.00 -0.17 0.01 0.00 -0.41 0.03 0.00 3 6 -0.11 -0.03 0.00 -0.24 -0.16 0.00 0.16 0.20 0.00 4 1 0.18 0.10 0.00 0.17 0.01 0.00 -0.41 -0.03 0.00 5 6 0.00 -0.03 0.00 0.17 0.19 0.00 -0.14 -0.18 0.00 6 1 0.07 0.52 0.00 0.13 -0.32 0.00 -0.12 0.30 0.00 7 1 0.39 0.12 0.00 -0.45 -0.02 0.00 0.33 -0.03 0.00 8 6 0.00 -0.03 0.00 -0.17 0.19 0.00 -0.14 0.18 0.00 9 1 -0.07 0.52 0.00 -0.13 -0.32 0.00 -0.12 -0.30 0.00 10 1 -0.39 0.12 0.00 0.45 -0.02 0.00 0.33 0.03 0.00 19 20 21 A A A Frequencies -- 3148.8463 3162.9554 3166.7423 Red. masses -- 1.0840 1.0711 1.0637 Frc consts -- 6.3326 6.3133 6.2851 IR Inten -- 12.4148 39.6736 4.3569 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.00 -0.02 -0.04 0.00 0.00 -0.01 0.00 2 1 0.29 0.63 0.00 0.23 0.49 0.00 0.04 0.10 0.00 3 6 -0.02 0.05 0.00 0.02 -0.04 0.00 0.00 0.01 0.00 4 1 0.29 -0.63 0.00 -0.23 0.49 0.00 0.04 -0.10 0.00 5 6 0.01 0.00 0.00 -0.02 -0.02 0.00 -0.02 -0.04 0.00 6 1 -0.13 0.02 0.00 0.34 -0.04 0.00 0.42 -0.06 0.00 7 1 0.02 -0.04 0.00 -0.11 0.28 0.00 -0.20 0.51 0.00 8 6 0.01 0.00 0.00 0.02 -0.02 0.00 -0.02 0.04 0.00 9 1 -0.13 -0.02 0.00 -0.34 -0.04 0.00 0.42 0.06 0.00 10 1 0.02 0.04 0.00 0.11 0.28 0.00 -0.20 -0.51 0.00 22 23 24 A A A Frequencies -- 3173.5063 3245.0041 3248.1711 Red. masses -- 1.0782 1.1157 1.1160 Frc consts -- 6.3975 6.9216 6.9374 IR Inten -- 0.5733 19.2447 11.8487 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.00 0.00 0.01 0.00 0.00 0.01 0.00 2 1 0.18 0.39 0.00 -0.03 -0.07 0.00 -0.04 -0.08 0.00 3 6 0.01 -0.04 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 4 1 -0.18 0.39 0.00 -0.03 0.07 0.00 0.04 -0.08 0.00 5 6 0.02 0.04 0.00 0.06 -0.04 0.00 -0.06 0.04 0.00 6 1 -0.31 0.04 0.00 -0.55 0.06 0.00 0.53 -0.05 0.00 7 1 0.16 -0.42 0.00 -0.15 0.41 0.00 0.15 -0.42 0.00 8 6 -0.02 0.04 0.00 0.06 0.04 0.00 0.06 0.04 0.00 9 1 0.31 0.04 0.00 -0.55 -0.06 0.00 -0.53 -0.05 0.00 10 1 -0.16 -0.42 0.00 -0.15 -0.41 0.00 -0.15 -0.42 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 83.98428 321.25190 405.23618 X 1.00000 0.00000 -0.00003 Y 0.00000 1.00000 -0.00002 Z 0.00003 0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03131 0.26961 0.21374 Rotational constants (GHZ): 21.48904 5.61784 4.45355 1 imaginary frequencies ignored. Zero-point vibrational energy 223492.6 (Joules/Mol) 53.41602 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 428.09 744.34 816.82 1076.74 1278.20 (Kelvin) 1334.79 1337.53 1492.62 1495.47 1544.91 1613.64 1914.64 1977.02 2102.47 2142.66 2432.91 2481.38 4530.48 4550.78 4556.23 4565.96 4668.83 4673.39 Zero-point correction= 0.085124 (Hartree/Particle) Thermal correction to Energy= 0.089165 Thermal correction to Enthalpy= 0.090109 Thermal correction to Gibbs Free Energy= 0.059054 Sum of electronic and zero-point Energies= -155.900826 Sum of electronic and thermal Energies= -155.896784 Sum of electronic and thermal Enthalpies= -155.895840 Sum of electronic and thermal Free Energies= -155.926896 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 55.952 13.856 65.362 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.907 Vibrational 54.174 7.895 3.571 Vibration 1 0.691 1.678 1.431 Vibration 2 0.872 1.212 0.616 Vibration 3 0.924 1.101 0.509 Q Log10(Q) Ln(Q) Total Bot 0.687379D-27 -27.162804 -62.544667 Total V=0 0.980318D+12 11.991367 27.611143 Vib (Bot) 0.117588D-38 -38.929638 -89.638804 Vib (Bot) 1 0.640046D+00 -0.193789 -0.446215 Vib (Bot) 2 0.312766D+00 -0.504780 -1.162300 Vib (Bot) 3 0.271707D+00 -0.565899 -1.303031 Vib (V=0) 0.167700D+01 0.224533 0.517006 Vib (V=0) 1 0.131219D+01 0.117998 0.271700 Vib (V=0) 2 0.108976D+01 0.037333 0.085962 Vib (V=0) 3 0.106906D+01 0.029000 0.066776 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.374302D+05 4.573222 10.530234 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000088275 0.000042149 -0.000000626 2 1 0.000023096 0.000000762 -0.000000528 3 6 0.000088272 0.000042149 0.000001566 4 1 -0.000023095 0.000000758 -0.000000407 5 6 -0.000126117 -0.000130191 0.000001004 6 1 0.000020205 0.000053678 -0.000000554 7 1 0.000036986 0.000033605 -0.000000906 8 6 0.000126118 -0.000130192 0.000000539 9 1 -0.000020204 0.000053679 -0.000000013 10 1 -0.000036987 0.000033603 -0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130192 RMS 0.000057007 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000088( 1) 0.000042( 11) -0.000001( 21) 2 H 0.000023( 2) 0.000001( 12) -0.000001( 22) 3 C 0.000088( 3) 0.000042( 13) 0.000002( 23) 4 H -0.000023( 4) 0.000001( 14) 0.000000( 24) 5 C -0.000126( 5) -0.000130( 15) 0.000001( 25) 6 H 0.000020( 6) 0.000054( 16) -0.000001( 26) 7 H 0.000037( 7) 0.000034( 17) -0.000001( 27) 8 C 0.000126( 8) -0.000130( 18) 0.000001( 28) 9 H -0.000020( 9) 0.000054( 19) 0.000000( 29) 10 H -0.000037( 10) 0.000034( 20) 0.000000( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000130192 RMS 0.000057007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.00089 0.00812 0.01483 0.02667 0.03393 Eigenvalues --- 0.05515 0.06209 0.07081 0.07532 0.08369 Eigenvalues --- 0.11379 0.13425 0.14927 0.17055 0.23068 Eigenvalues --- 0.24657 0.39854 0.50806 0.69898 0.82896 Eigenvalues --- 0.90978 0.98272 1.39305 1.46637 Eigenvalue 1 out of range, new value = 0.000892 Eigenvector: 1 X1 0.00000 Y1 0.00000 Z1 0.10723 X2 0.00001 Y2 0.00003 Z2 0.44397 X3 0.00000 Y3 0.00001 Z3 -0.10723 X4 -0.00001 Y4 0.00005 Z4 -0.44397 X5 -0.00001 Y5 -0.00001 Z5 0.10832 X6 -0.00002 Y6 0.00005 Z6 -0.11143 X7 -0.00003 Y7 -0.00008 Z7 0.51696 X8 0.00001 Y8 -0.00001 Z8 -0.10832 X9 0.00002 Y9 0.00004 Z9 0.11143 X10 0.00003 Y10 -0.00006 Z10 -0.51696 Angle between quadratic step and forces= 72.66 degrees. Linear search not attempted -- first point. TrRot= 0.000000 -0.000113 0.000004 0.000000 -0.000003 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.39033 -0.00009 0.00000 -0.00005 -0.00005 1.39028 Y1 1.06430 0.00004 0.00000 -0.00031 -0.00043 1.06388 Z1 -0.00001 0.00000 0.00000 -0.00007 -0.00006 -0.00008 X2 2.25575 0.00002 0.00000 0.00005 0.00005 2.25580 Y2 2.93272 0.00000 0.00000 -0.00032 -0.00043 2.93229 Z2 -0.00018 0.00000 0.00000 -0.00031 -0.00030 -0.00048 X3 -1.39033 0.00009 0.00000 0.00005 0.00005 -1.39028 Y3 1.06430 0.00004 0.00000 -0.00031 -0.00043 1.06388 Z3 0.00005 0.00000 0.00000 0.00009 0.00009 0.00013 X4 -2.25575 -0.00002 0.00000 -0.00005 -0.00005 -2.25580 Y4 2.93272 0.00000 0.00000 -0.00032 -0.00043 2.93229 Z4 0.00032 0.00000 0.00000 0.00029 0.00029 0.00060 X5 -2.92310 -0.00013 0.00000 -0.00055 -0.00055 -2.92364 Y5 -0.95093 -0.00013 0.00000 -0.00008 -0.00019 -0.95112 Z5 -0.00018 0.00000 0.00000 -0.00006 -0.00007 -0.00025 X6 -4.96360 0.00002 0.00000 -0.00034 -0.00034 -4.96394 Y6 -0.73389 0.00005 0.00000 0.00130 0.00119 -0.73270 Z6 -0.00004 0.00000 0.00000 0.00005 0.00004 0.00000 X7 -2.21334 0.00004 0.00000 -0.00059 -0.00059 -2.21393 Y7 -2.87908 0.00003 0.00000 -0.00002 -0.00014 -2.87921 Z7 -0.00046 0.00000 0.00000 -0.00036 -0.00036 -0.00082 X8 2.92310 0.00013 0.00000 0.00055 0.00055 2.92364 Y8 -0.95093 -0.00013 0.00000 -0.00008 -0.00019 -0.95112 Z8 0.00014 0.00000 0.00000 0.00008 0.00009 0.00022 X9 4.96360 -0.00002 0.00000 0.00034 0.00034 4.96394 Y9 -0.73389 0.00005 0.00000 0.00130 0.00119 -0.73270 Z9 0.00005 0.00000 0.00000 -0.00008 -0.00006 -0.00001 X10 2.21334 -0.00004 0.00000 0.00059 0.00059 2.21393 Y10 -2.87908 0.00003 0.00000 -0.00002 -0.00014 -2.87921 Z10 0.00037 0.00000 0.00000 0.00035 0.00036 0.00072 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.001187 0.001800 YES RMS Displacement 0.000434 0.001200 YES Predicted change in Energy=-1.123769D-07 Optimization completed. -- Stationary point found. 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3,0.00000015,-0.00000010,-0.00007877,-0.00000025,0.00000107,0.00042663 ,0.00000003,-0.00000020,-0.00013388,-0.00000060,-0.00000022,0.00100978 ,0.00001179,0.00003336,-0.03586962,0.00000016,0.00000113,0.00267646,-0 .00001266,-0.00003603,0.02180497||0.00008827,-0.00004215,0.00000063,-0 .00002310,-0.00000076,0.00000053,-0.00008827,-0.00004215,-0.00000157,0 .00002310,-0.00000076,0.00000041,0.00012612,0.00013019,-0.00000100,-0. 00002021,-0.00005368,0.00000055,-0.00003699,-0.00003361,0.00000091,-0. 00012612,0.00013019,-0.00000054,0.00002020,-0.00005368,0.00000001,0.00 003699,-0.00003360,0.00000007|||@ IF YOU BELIEVE CERTAIN WORDS, YOU BELIEVE THEIR HIDDEN ARGUMENTS. WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE, YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS. SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS TO THE CONVINCED. -- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 2 minutes 25.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 24 19:53:44 2011.