Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11284. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 01-Dec-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise2\Oxygenreactant.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcfc freq pm6 geom=connectivity gfprint integral=grid=ultrafin e pop=full ---------------------------------------------------------------------- 1/10=4,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -2.08512 4.2657 -1.34547 O -3.50056 2.16667 -0.83424 C -1.47963 2.49554 -0.80318 C -4.15464 4.75413 -1.61264 C -4.79942 3.44993 -1.2805 H -1.06195 1.60066 -0.07397 H -0.72239 1.42006 -1.72746 H -6.05212 3.15444 -1.2122 H -4.84871 5.50282 -1.78621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.9479 calculate D2E/DX2 analytically ! ! R2 R(1,4) 2.1431 calculate D2E/DX2 analytically ! ! R3 R(2,3) 2.0477 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.8796 calculate D2E/DX2 analytically ! ! R5 R(3,6) 1.2276 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.6076 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.4923 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.0356 calculate D2E/DX2 analytically ! ! R9 R(5,8) 1.2889 calculate D2E/DX2 analytically ! ! A1 A(3,1,4) 122.82 calculate D2E/DX2 analytically ! ! A2 A(3,2,5) 125.1648 calculate D2E/DX2 analytically ! ! A3 A(1,3,2) 80.4998 calculate D2E/DX2 analytically ! ! A4 A(1,3,6) 159.0027 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 126.4646 calculate D2E/DX2 analytically ! ! A6 A(2,3,6) 103.163 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 110.4081 calculate D2E/DX2 analytically ! ! A8 A(6,3,7) 72.1565 calculate D2E/DX2 analytically ! ! A9 A(1,4,5) 100.9709 calculate D2E/DX2 analytically ! ! A10 A(1,4,9) 146.397 calculate D2E/DX2 analytically ! ! A11 A(5,4,9) 112.3062 calculate D2E/DX2 analytically ! ! A12 A(2,5,4) 110.5445 calculate D2E/DX2 analytically ! ! A13 A(2,5,8) 120.167 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 129.2046 calculate D2E/DX2 analytically ! ! D1 D(4,1,3,2) 0.0 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,6) -102.0253 calculate D2E/DX2 analytically ! ! D3 D(4,1,3,7) 108.4182 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,9) 172.024 calculate D2E/DX2 analytically ! ! D6 D(5,2,3,1) 0.0 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) 158.9049 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,7) -125.4986 calculate D2E/DX2 analytically ! ! D9 D(3,2,5,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(3,2,5,8) -176.967 calculate D2E/DX2 analytically ! ! D11 D(1,4,5,2) 0.0 calculate D2E/DX2 analytically ! ! D12 D(1,4,5,8) 176.6156 calculate D2E/DX2 analytically ! ! D13 D(9,4,5,2) -175.2387 calculate D2E/DX2 analytically ! ! D14 D(9,4,5,8) 1.3769 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 47 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.085120 4.265701 -1.345466 2 8 0 -3.500556 2.166666 -0.834243 3 6 0 -1.479630 2.495537 -0.803180 4 6 0 -4.154639 4.754131 -1.612637 5 6 0 -4.799423 3.449932 -1.280498 6 1 0 -1.061951 1.600658 -0.073969 7 1 0 -0.722394 1.420057 -1.727457 8 1 0 -6.052122 3.154444 -1.212197 9 1 0 -4.848709 5.502816 -1.786213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.582780 0.000000 3 C 1.947864 2.047747 0.000000 4 C 2.143094 2.780053 3.593347 0.000000 5 C 2.834985 1.879619 3.487081 1.492313 0.000000 6 H 3.125065 2.616329 1.227604 4.677244 4.340994 7 H 3.178149 3.012216 1.607591 4.786391 4.576279 8 H 4.121863 2.762072 4.637795 2.513919 1.288888 9 H 3.059761 3.722051 4.621773 1.035563 2.114831 6 7 8 9 6 H 0.000000 7 H 1.697627 0.000000 8 H 5.348984 5.628462 0.000000 9 H 5.700716 5.805071 2.700472 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 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 8 0 -0.454105 1.345435 -0.030797 2 8 0 -0.328515 -1.234290 -0.029822 3 6 0 -1.915592 0.058697 -0.081161 4 6 0 1.606538 0.760646 0.037224 5 6 0 1.480128 -0.726291 0.031153 6 1 0 -2.821668 -0.629057 -0.542715 7 1 0 -2.943058 -0.267312 1.111475 8 1 0 2.405952 -1.622521 0.001932 9 1 0 2.593285 1.071424 -0.009036 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9699858 3.6786212 2.4463183 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom O1 Shell 1 SP 6 bf 1 - 4 -0.858133214208 2.542502848456 -0.058198462127 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O2 Shell 2 SP 6 bf 5 - 8 -0.620803088642 -2.332470841755 -0.056355378338 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -3.619943761419 0.110921827147 -0.153371856463 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 3.035917120435 1.437412060947 0.070342949771 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 2.797035923889 -1.372490838050 0.058871449025 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 21 - 21 -5.332179861403 -1.188744968921 -1.025582298163 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 22 - 22 -5.561574103465 -0.505146742882 2.100383094960 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 23 - 23 4.546590953474 -3.066119632557 0.003650893122 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 24 - 24 4.900597736763 2.024696990483 -0.017076220199 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 101.5640643901 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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. SCF Done: E(RPM6) = 0.639247542512 A.U. after 19 cycles NFock= 18 Conv=0.96D-08 -V/T= 1.0481 Range of M.O.s used for correlation: 1 24 NBasis= 24 NAE= 14 NBE= 14 NFC= 0 NFV= 0 NROrb= 24 NOA= 14 NOB= 14 NVA= 10 NVB= 10 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871704. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 30. LinEq1: Iter= 0 NonCon= 27 RMS=1.85D-02 Max=1.14D-01 NDo= 27 AX will form 30 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 27 RMS=3.87D-03 Max=2.33D-02 NDo= 30 LinEq1: Iter= 2 NonCon= 27 RMS=1.09D-03 Max=6.69D-03 NDo= 30 LinEq1: Iter= 3 NonCon= 27 RMS=2.13D-04 Max=1.13D-03 NDo= 30 LinEq1: Iter= 4 NonCon= 27 RMS=5.99D-05 Max=3.01D-04 NDo= 30 LinEq1: Iter= 5 NonCon= 27 RMS=1.28D-05 Max=6.89D-05 NDo= 30 LinEq1: Iter= 6 NonCon= 27 RMS=2.75D-06 Max=1.35D-05 NDo= 30 LinEq1: Iter= 7 NonCon= 27 RMS=5.97D-07 Max=2.69D-06 NDo= 30 LinEq1: Iter= 8 NonCon= 27 RMS=1.36D-07 Max=6.71D-07 NDo= 30 LinEq1: Iter= 9 NonCon= 16 RMS=2.63D-08 Max=1.37D-07 NDo= 30 LinEq1: Iter= 10 NonCon= 0 RMS=4.87D-09 Max=2.42D-08 NDo= 30 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.90772 -0.88744 -0.84509 -0.75770 -0.68502 Alpha occ. eigenvalues -- -0.55378 -0.48966 -0.44975 -0.41238 -0.40681 Alpha occ. eigenvalues -- -0.38458 -0.35544 -0.34802 -0.32461 Alpha virt. eigenvalues -- -0.07066 -0.02396 -0.01504 0.00372 0.04497 Alpha virt. eigenvalues -- 0.05960 0.11167 0.14264 0.15631 0.19102 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -0.90772 -0.88744 -0.84509 -0.75770 -0.68502 1 1 O 1S 0.16743 0.97427 -0.05728 -0.04227 -0.00025 2 1PX 0.04126 -0.02114 -0.01089 -0.07826 -0.04847 3 1PY -0.03017 -0.03416 -0.01491 -0.07288 -0.00935 4 1PZ 0.00054 -0.00200 -0.00043 -0.00456 -0.00053 5 2 O 1S 0.08841 0.03149 0.97156 -0.09878 -0.10918 6 1PX 0.05861 -0.01393 0.02575 -0.11471 0.16068 7 1PY 0.03562 0.00931 0.04474 0.05897 0.03372 8 1PZ 0.00185 -0.00018 0.00183 -0.00460 0.00531 9 3 C 1S 0.00683 0.07700 0.09800 0.76598 0.05497 10 1PX 0.01762 0.06671 0.03622 -0.19539 -0.02987 11 1PY 0.00695 0.05733 -0.05499 -0.11361 0.02385 12 1PZ 0.00073 0.00205 -0.00064 -0.02988 -0.00259 13 4 C 1S 0.64438 -0.09247 -0.08268 0.03260 -0.34959 14 1PX 0.10977 -0.07905 -0.04364 0.03125 -0.23190 15 1PY -0.19355 0.04655 -0.01053 0.00556 -0.31904 16 1PZ -0.00593 -0.00066 0.00041 -0.00023 0.00787 17 5 C 1S 0.53332 -0.09365 0.03965 -0.03831 0.57893 18 1PX 0.07644 -0.03245 -0.12035 0.03160 0.07792 19 1PY 0.22536 -0.02992 -0.05877 0.03286 -0.19399 20 1PZ -0.00169 -0.00025 -0.00357 0.00102 -0.00226 21 6 H 1S -0.00296 0.00452 0.05011 0.48773 0.03360 22 7 H 1S -0.00101 0.00700 0.02507 0.27682 0.02266 23 8 H 1S 0.16420 -0.03644 0.00185 -0.01704 0.36655 24 9 H 1S 0.35159 -0.07177 -0.06581 0.03490 -0.40182 6 7 8 9 10 O O O O O Eigenvalues -- -0.55378 -0.48966 -0.44975 -0.41238 -0.40681 1 1 O 1S -0.04228 0.07983 -0.02823 0.02575 -0.03973 2 1PX 0.15307 0.51739 -0.14184 -0.18465 0.48137 3 1PY -0.11830 0.38265 -0.13741 0.25817 -0.36524 4 1PZ 0.00681 0.00627 0.01520 0.29347 0.20786 5 2 O 1S -0.05475 0.01044 -0.07819 0.04488 -0.03373 6 1PX 0.06771 0.20680 0.69722 -0.01262 -0.15380 7 1PY 0.14478 -0.18671 0.10107 -0.24483 0.25770 8 1PZ 0.00664 -0.00496 0.04111 0.24024 0.15922 9 3 C 1S 0.00771 -0.22303 0.09894 -0.04236 0.05811 10 1PX 0.02294 -0.47573 -0.05903 -0.19127 0.17319 11 1PY -0.02155 -0.28170 0.25577 0.10348 -0.11087 12 1PZ 0.00126 -0.09350 0.09127 0.52709 0.30149 13 4 C 1S 0.11144 0.05807 0.03535 -0.04332 0.11978 14 1PX -0.40195 -0.12504 0.05299 0.10470 -0.26774 15 1PY -0.33794 0.12865 0.21909 -0.16931 0.29425 16 1PZ 0.01494 -0.00377 -0.01209 0.20594 0.14468 17 5 C 1S -0.02744 0.01842 0.05791 -0.01832 0.00588 18 1PX -0.33342 -0.08926 -0.47066 0.06682 0.02581 19 1PY 0.50951 -0.08967 -0.22426 0.13442 -0.20083 20 1PZ 0.01208 -0.00461 -0.01499 0.20025 0.14198 21 6 H 1S -0.00179 0.28171 -0.04960 -0.16399 -0.15285 22 7 H 1S -0.00284 0.07722 0.09652 0.43097 0.17027 23 8 H 1S -0.42612 0.01695 -0.08994 -0.07369 0.17269 24 9 H 1S -0.29907 -0.00317 0.14612 -0.02794 -0.00839 11 12 13 14 15 O O O O V Eigenvalues -- -0.38458 -0.35544 -0.34802 -0.32461 -0.07066 1 1 O 1S 0.00450 0.03325 -0.00623 0.00034 -0.06172 2 1PX -0.09622 -0.09865 -0.03219 -0.02143 -0.10479 3 1PY 0.02411 0.44830 -0.14511 -0.07451 0.56671 4 1PZ 0.05360 0.27973 0.83523 0.29070 0.01709 5 2 O 1S -0.00991 -0.05891 0.01291 0.00036 -0.00118 6 1PX 0.04042 -0.04304 0.04513 -0.00800 -0.10223 7 1PY 0.03813 0.70622 -0.19578 -0.08639 -0.05699 8 1PZ 0.26424 -0.02754 -0.41145 0.80925 0.01933 9 3 C 1S -0.00114 -0.04516 0.00959 -0.00028 0.29305 10 1PX 0.03211 0.12346 -0.02275 -0.00125 0.10586 11 1PY -0.03097 -0.31285 0.06456 -0.00812 0.31200 12 1PZ -0.33297 0.05635 -0.15468 -0.15081 -0.03454 13 4 C 1S 0.00209 -0.10759 0.02454 -0.01282 0.28025 14 1PX 0.04333 0.18906 -0.03790 0.00603 -0.44591 15 1PY 0.00683 -0.03740 0.00399 -0.01932 0.28903 16 1PZ 0.60783 -0.05180 0.03495 -0.37578 -0.01197 17 5 C 1S 0.01425 0.06183 -0.01664 -0.00223 -0.00270 18 1PX -0.04908 -0.14016 0.02778 0.00170 -0.02841 19 1PY -0.02149 -0.01851 0.00624 0.00925 -0.04169 20 1PZ 0.57083 -0.06811 -0.08863 -0.19900 -0.04077 21 6 H 1S 0.14266 0.00953 0.07946 0.09638 -0.18433 22 7 H 1S -0.28336 -0.00937 -0.15161 -0.18277 -0.16456 23 8 H 1S -0.01747 -0.04282 0.00519 -0.00651 0.10156 24 9 H 1S 0.01212 0.07009 -0.01355 0.00587 -0.13196 16 17 18 19 20 V V V V V Eigenvalues -- -0.02396 -0.01504 0.00372 0.04497 0.05960 1 1 O 1S -0.00560 0.00214 -0.00232 0.00095 -0.01582 2 1PX 0.56490 -0.15900 -0.04027 -0.08390 0.06791 3 1PY 0.13530 -0.12875 -0.00272 0.02177 0.10583 4 1PZ 0.03169 0.01159 0.04509 -0.02565 0.05377 5 2 O 1S 0.03923 0.07947 0.00380 0.02575 -0.00511 6 1PX 0.14545 0.02636 -0.04073 0.54883 0.19358 7 1PY 0.12636 0.47275 0.02954 0.00430 -0.06746 8 1PZ 0.00399 0.03664 -0.12841 -0.00611 0.04468 9 3 C 1S 0.32030 -0.26958 -0.03650 0.09656 -0.02041 10 1PX -0.04392 -0.44212 -0.04134 0.17276 0.39367 11 1PY 0.42349 0.40592 0.04377 -0.33716 -0.06126 12 1PZ -0.04252 -0.15339 -0.02702 0.25406 -0.55683 13 4 C 1S -0.21738 0.10422 0.00367 0.12745 0.02265 14 1PX 0.30851 -0.14356 -0.04543 -0.08203 -0.00123 15 1PY -0.22497 0.06652 0.02356 -0.05623 -0.03692 16 1PZ -0.01694 0.04243 -0.64526 -0.04681 -0.00356 17 5 C 1S -0.06699 -0.19362 0.01986 -0.34696 -0.09858 18 1PX 0.19642 0.30646 -0.01743 0.40232 0.11137 19 1PY 0.10133 0.12374 -0.01365 0.17874 0.04889 20 1PZ 0.05144 -0.05706 0.74169 0.06004 0.00064 21 6 H 1S -0.21964 0.12898 0.01117 0.05662 -0.15928 22 7 H 1S -0.17941 0.16562 0.03755 -0.22909 0.64180 23 8 H 1S -0.03921 0.17420 -0.00348 0.23822 0.05816 24 9 H 1S 0.07680 -0.08737 0.00839 -0.11807 -0.02697 21 22 23 24 V V V V Eigenvalues -- 0.11167 0.14264 0.15631 0.19102 1 1 O 1S 0.00436 -0.03262 -0.00155 -0.01197 2 1PX 0.02688 0.13577 0.01099 -0.06158 3 1PY 0.00455 0.12720 -0.01304 0.02645 4 1PZ 0.00182 -0.00789 -0.00049 -0.00308 5 2 O 1S -0.02809 -0.00847 -0.00523 0.00614 6 1PX -0.13983 -0.00459 -0.01335 0.03819 7 1PY -0.02905 -0.02851 -0.06130 0.00912 8 1PZ -0.00577 -0.00760 -0.00196 0.00275 9 3 C 1S 0.00955 -0.23549 0.00313 0.00296 10 1PX -0.05347 0.49289 0.01223 -0.00805 11 1PY 0.02698 0.38300 -0.00867 -0.02379 12 1PZ -0.01729 0.22451 0.00163 -0.00325 13 4 C 1S 0.13407 -0.01884 -0.35908 -0.31591 14 1PX 0.02175 0.00841 0.03689 -0.54587 15 1PY -0.44272 -0.04286 0.41424 -0.22251 16 1PZ -0.00021 0.00244 0.00880 0.02689 17 5 C 1S -0.41395 -0.01525 0.11929 -0.03431 18 1PX -0.48386 -0.02091 -0.21188 0.12492 19 1PY -0.10222 -0.00891 0.67398 -0.04764 20 1PZ 0.00462 -0.00005 0.00657 -0.00658 21 6 H 1S -0.04116 0.67888 0.00017 -0.01368 22 7 H 1S -0.00601 0.05339 0.00085 -0.00134 23 8 H 1S 0.58154 0.01525 0.40517 -0.06867 24 9 H 1S 0.06096 0.02867 0.12630 0.72188 Density Matrix: 1 2 3 4 5 1 1 O 1S 1.98934 2 1PX 0.00338 1.21656 3 1PY 0.08417 -0.11721 1.23041 4 1PZ 0.00377 -0.03484 -0.03283 1.98582 5 2 O 1S -0.00042 -0.00929 0.01312 -0.00276 1.98103 6 1PX -0.00441 -0.10109 0.01827 0.00534 -0.05036 7 1PY -0.01123 0.01966 0.17181 -0.01256 -0.08919 8 1PZ 0.00272 -0.00348 -0.02165 0.00461 -0.00485 9 3 C 1S 0.02455 -0.30642 -0.42857 -0.01736 0.01005 10 1PX 0.05888 -0.22883 -0.43718 -0.01239 0.07498 11 1PY 0.06458 -0.43692 -0.43246 -0.05578 -0.07239 12 1PZ -0.00758 0.04763 0.06106 0.08637 0.01195 13 4 C 1S 0.02113 0.32297 -0.23139 0.00248 0.00212 14 1PX -0.06366 -0.57642 0.41604 -0.00424 0.01057 15 1PY 0.02894 0.33231 -0.20168 0.00177 -0.00844 16 1PZ -0.00404 -0.02676 0.02655 0.05688 0.00163 17 5 C 1S -0.00046 -0.01014 0.01999 0.00100 0.03089 18 1PX 0.00525 -0.02771 0.01436 -0.00636 -0.11492 19 1PY -0.00214 -0.07438 0.05679 -0.00213 -0.03457 20 1PZ -0.00104 -0.01626 0.01937 -0.06447 -0.00337 21 6 H 1S 0.01346 0.09874 0.16128 0.04704 0.00103 22 7 H 1S 0.00139 0.08394 0.13862 -0.07014 0.00603 23 8 H 1S 0.00825 0.10001 -0.07731 -0.00064 0.00200 24 9 H 1S 0.00337 -0.08261 0.07444 0.00255 0.00967 6 7 8 9 10 6 1PX 1.21228 7 1PY -0.06024 1.49271 8 1PZ -0.02214 -0.02084 1.95929 9 3 C 1S -0.11974 0.19337 -0.00397 1.34444 10 1PX -0.29717 0.52191 -0.00806 -0.05945 0.71768 11 1PY 0.32921 -0.44044 -0.02635 0.01057 0.12358 12 1PZ -0.05458 0.08818 0.06208 -0.00291 -0.00692 13 4 C 1S 0.01854 -0.04146 -0.01467 0.00045 -0.01124 14 1PX -0.03770 0.02639 0.01626 0.00533 0.00446 15 1PY 0.10282 0.04770 -0.00850 0.00866 0.00951 16 1PZ -0.00141 0.00156 -0.16856 0.00348 0.00198 17 5 C 1S 0.33968 0.17853 0.02015 0.00471 -0.01008 18 1PX -0.71597 -0.38760 -0.03986 -0.01839 0.04218 19 1PY -0.26780 -0.06443 -0.01237 -0.01346 0.00637 20 1PZ -0.02405 -0.00674 0.19662 0.00264 0.00305 21 6 H 1S 0.01561 -0.07350 0.02715 0.62227 -0.43330 22 7 H 1S 0.01479 -0.04084 -0.05410 0.39913 -0.31085 23 8 H 1S -0.08247 -0.05164 -0.01066 0.00959 0.03685 24 9 H 1S 0.06155 0.05253 0.01167 0.01063 0.00693 11 12 13 14 15 11 1PY 0.58229 12 1PZ 0.11637 1.09484 13 4 C 1S -0.00103 0.00572 1.19900 14 1PX 0.04905 -0.01744 0.11138 0.75340 15 1PY -0.03500 0.01110 0.01616 0.15500 0.87479 16 1PZ 0.01144 -0.00525 0.03079 -0.02568 0.02323 17 5 C 1S 0.00229 -0.00578 0.27992 -0.10002 -0.53199 18 1PX -0.06658 0.02157 -0.01430 0.17955 -0.08077 19 1PY -0.01079 0.00454 0.47496 -0.13311 -0.59327 20 1PZ 0.00342 -0.00555 0.03566 -0.01511 0.02186 21 6 H 1S -0.30442 -0.50374 0.00175 -0.00649 0.00018 22 7 H 1S 0.00045 0.83317 0.01215 -0.02327 0.01017 23 8 H 1S -0.04282 0.01215 -0.08139 0.07328 0.08172 24 9 H 1S 0.01586 -0.00546 0.68836 0.56681 0.37985 16 17 18 19 20 16 1PZ 1.15679 17 5 C 1S 0.00618 1.28105 18 1PX -0.00715 0.10456 0.79412 19 1PY -0.01791 -0.05348 -0.07499 0.94223 20 1PZ 0.96865 -0.00129 -0.00125 -0.00952 0.87723 21 6 H 1S -0.00681 0.01262 -0.02089 -0.00498 -0.00061 22 7 H 1S 0.00730 0.00164 -0.00059 0.00026 -0.00504 23 8 H 1S 0.00127 0.62022 0.46191 -0.55117 -0.00292 24 9 H 1S -0.03473 -0.04110 0.05054 -0.04836 -0.01958 21 22 23 24 21 6 H 1S 0.81936 22 7 H 1S -0.02567 0.88922 23 8 H 1S -0.00795 0.00090 0.78071 24 9 H 1S -0.00200 -0.00765 0.04775 0.82542 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 1.98934 2 1PX 0.00000 1.21656 3 1PY 0.00000 0.00000 1.23041 4 1PZ 0.00000 0.00000 0.00000 1.98582 5 2 O 1S 0.00000 0.00000 0.00000 0.00000 1.98103 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.21228 7 1PY 0.00000 1.49271 8 1PZ 0.00000 0.00000 1.95929 9 3 C 1S 0.00000 0.00000 0.00000 1.34444 10 1PX 0.00000 0.00000 0.00000 0.00000 0.71768 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.58229 12 1PZ 0.00000 1.09484 13 4 C 1S 0.00000 0.00000 1.19900 14 1PX 0.00000 0.00000 0.00000 0.75340 15 1PY 0.00000 0.00000 0.00000 0.00000 0.87479 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.15679 17 5 C 1S 0.00000 1.28105 18 1PX 0.00000 0.00000 0.79412 19 1PY 0.00000 0.00000 0.00000 0.94223 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.87723 21 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 21 6 H 1S 0.81936 22 7 H 1S 0.00000 0.88922 23 8 H 1S 0.00000 0.00000 0.78071 24 9 H 1S 0.00000 0.00000 0.00000 0.82542 Gross orbital populations: 1 1 1 O 1S 1.98934 2 1PX 1.21656 3 1PY 1.23041 4 1PZ 1.98582 5 2 O 1S 1.98103 6 1PX 1.21228 7 1PY 1.49271 8 1PZ 1.95929 9 3 C 1S 1.34444 10 1PX 0.71768 11 1PY 0.58229 12 1PZ 1.09484 13 4 C 1S 1.19900 14 1PX 0.75340 15 1PY 0.87479 16 1PZ 1.15679 17 5 C 1S 1.28105 18 1PX 0.79412 19 1PY 0.94223 20 1PZ 0.87723 21 6 H 1S 0.81936 22 7 H 1S 0.88922 23 8 H 1S 0.78071 24 9 H 1S 0.82542 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.422136 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.645299 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.739244 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.983983 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.894624 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.819363 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 O 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.889218 0.000000 0.000000 8 H 0.000000 0.780709 0.000000 9 H 0.000000 0.000000 0.825424 Mulliken charges: 1 1 O -0.422136 2 O -0.645299 3 C 0.260756 4 C 0.016017 5 C 0.105376 6 H 0.180637 7 H 0.110782 8 H 0.219291 9 H 0.174576 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.422136 2 O -0.645299 3 C 0.552176 4 C 0.190593 5 C 0.324666 APT charges: 1 1 O -0.422136 2 O -0.645299 3 C 0.260756 4 C 0.016017 5 C 0.105376 6 H 0.180637 7 H 0.110782 8 H 0.219291 9 H 0.174576 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.422136 2 O -0.645299 3 C 0.552176 4 C 0.190593 5 C 0.324666 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5642 Y= -0.5280 Z= 0.0863 Tot= 0.7775 N-N= 1.015640643901D+02 E-N=-1.729496408314D+02 KE=-1.328398083892D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -0.907723 -0.846362 2 O -0.887441 -0.684959 3 O -0.845087 -0.689230 4 O -0.757700 -0.731796 5 O -0.685016 -0.659200 6 O -0.553784 -0.505561 7 O -0.489658 -0.403964 8 O -0.449754 -0.356166 9 O -0.412377 -0.376577 10 O -0.406813 -0.327086 11 O -0.384584 -0.362597 12 O -0.355436 -0.246398 13 O -0.348024 -0.220598 14 O -0.324609 -0.231498 15 V -0.070660 -0.284151 16 V -0.023963 -0.236760 17 V -0.015038 -0.258471 18 V 0.003725 -0.247825 19 V 0.044972 -0.210891 20 V 0.059602 -0.267714 21 V 0.111671 -0.223525 22 V 0.142639 -0.212083 23 V 0.156314 -0.174035 24 V 0.191022 -0.191900 Total kinetic energy from orbitals=-1.328398083892D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 98.164 2.426 60.923 -3.962 -1.141 11.167 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.022578759 -0.072156464 0.023570398 2 8 -0.014446371 0.079480663 -0.026150367 3 6 -0.088058205 -0.037679197 -0.079218750 4 6 -0.023568971 -0.217949934 0.060676871 5 6 0.115242966 0.044561381 -0.000361457 6 1 -0.031717562 0.075687215 -0.006062019 7 1 -0.057947531 0.086940096 0.037089217 8 1 0.091713188 0.008382408 -0.003058254 9 1 0.031361244 0.032733832 -0.006485640 ------------------------------------------------------------------- Cartesian Forces: Max 0.217949934 RMS 0.068201442 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.164508423 RMS 0.059509433 Search for a local minimum. Step number 1 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.10518 -0.06135 -0.04436 -0.01648 -0.00906 Eigenvalues --- -0.00247 -0.00086 0.00325 0.00637 0.01610 Eigenvalues --- 0.02395 0.02952 0.04122 0.04762 0.05203 Eigenvalues --- 0.09477 0.10465 0.12678 0.13921 0.21969 Eigenvalues --- 0.28879 RFO step: Lambda=-3.52551970D-01 EMin=-1.05182163D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.286 Iteration 1 RMS(Cart)= 0.04259108 RMS(Int)= 0.00330052 Iteration 2 RMS(Cart)= 0.00339803 RMS(Int)= 0.00015962 Iteration 3 RMS(Cart)= 0.00000392 RMS(Int)= 0.00015960 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.68093 -0.14359 0.00000 -0.10643 -0.10652 3.57441 R2 4.04986 -0.10397 0.00000 0.03449 0.03455 4.08441 R3 3.86968 -0.10452 0.00000 0.11248 0.11238 3.98206 R4 3.55197 -0.14836 0.00000 -0.21944 -0.21941 3.33256 R5 2.31984 -0.06957 0.00000 -0.04163 -0.04163 2.27821 R6 3.03791 -0.10678 0.00000 -0.03332 -0.03332 3.00459 R7 2.82006 -0.16451 0.00000 -0.07260 -0.07245 2.74761 R8 1.95693 0.00373 0.00000 0.00288 0.00288 1.95981 R9 2.43565 -0.09122 0.00000 -0.05105 -0.05105 2.38460 A1 2.14361 -0.03841 0.00000 -0.01448 -0.01467 2.12894 A2 2.18454 -0.03414 0.00000 -0.00377 -0.00396 2.18058 A3 1.40499 0.02950 0.00000 -0.00912 -0.00917 1.39581 A4 2.77512 -0.03029 0.00000 0.02045 0.02023 2.79535 A5 2.20722 -0.02339 0.00000 -0.01251 -0.01269 2.19454 A6 1.80053 -0.02015 0.00000 -0.00734 -0.00669 1.79384 A7 1.92698 -0.01492 0.00000 -0.00569 -0.00579 1.92119 A8 1.25937 0.04875 0.00000 0.00167 0.00144 1.26080 A9 1.76227 0.01560 0.00000 -0.00601 -0.00577 1.75650 A10 2.55511 -0.05174 0.00000 -0.03751 -0.03763 2.51748 A11 1.96011 0.03634 0.00000 0.04303 0.04290 2.00301 A12 1.92937 0.02744 0.00000 0.03338 0.03357 1.96293 A13 2.09731 -0.02949 0.00000 -0.01591 -0.01601 2.08130 A14 2.25505 0.00199 0.00000 -0.01720 -0.01730 2.23774 D1 0.00000 0.00098 0.00000 0.00165 0.00156 0.00156 D2 -1.78068 -0.00817 0.00000 0.03845 0.03870 -1.74198 D3 1.89225 0.00211 0.00000 -0.01290 -0.01284 1.87941 D4 0.00000 -0.00228 0.00000 0.00022 0.00021 0.00021 D5 3.00239 0.00646 0.00000 -0.00056 -0.00050 3.00189 D6 0.00000 0.00036 0.00000 -0.00326 -0.00325 -0.00325 D7 2.77341 -0.02751 0.00000 0.01494 0.01502 2.78843 D8 -2.19036 0.01629 0.00000 0.01353 0.01359 -2.17678 D9 0.00000 -0.00198 0.00000 0.00432 0.00433 0.00433 D10 -3.08866 -0.00134 0.00000 0.00001 -0.00002 -3.08868 D11 0.00000 0.00204 0.00000 -0.00220 -0.00229 -0.00229 D12 3.08252 0.00021 0.00000 0.00290 0.00282 3.08535 D13 -3.05849 0.00457 0.00000 0.00444 0.00447 -3.05402 D14 0.02403 0.00274 0.00000 0.00953 0.00959 0.03362 Item Value Threshold Converged? Maximum Force 0.164508 0.000450 NO RMS Force 0.059509 0.000300 NO Maximum Displacement 0.128402 0.001800 NO RMS Displacement 0.045125 0.001200 NO Predicted change in Energy=-6.217742D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.063032 4.238376 -1.337537 2 8 0 -3.568504 2.208368 -0.844620 3 6 0 -1.484801 2.519221 -0.800953 4 6 0 -4.155076 4.710332 -1.606151 5 6 0 -4.763539 3.432718 -1.272215 6 1 0 -1.096148 1.622577 -0.094986 7 1 0 -0.754480 1.453760 -1.727988 8 1 0 -5.990633 3.145724 -1.207410 9 1 0 -4.828332 5.478865 -1.784000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.574945 0.000000 3 C 1.891498 2.107214 0.000000 4 C 2.161376 2.680265 3.546785 0.000000 5 C 2.818881 1.763513 3.436086 1.453973 0.000000 6 H 3.053064 2.649084 1.205574 4.601618 4.255847 7 H 3.101426 3.044421 1.589959 4.710006 4.494058 8 H 4.078832 2.622396 4.567300 2.444639 1.261873 9 H 3.063499 3.628464 4.572206 1.037086 2.110176 6 7 8 9 6 H 0.000000 7 H 1.676881 0.000000 8 H 5.245326 5.527299 0.000000 9 H 5.626093 5.727205 2.669634 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 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 8 0 -0.538142 1.317987 -0.030792 2 8 0 -0.206158 -1.235467 -0.029020 3 6 0 -1.904297 0.010927 -0.085386 4 6 0 1.554991 0.783799 0.039827 5 6 0 1.462277 -0.667174 0.028832 6 1 0 -2.757380 -0.720261 -0.522449 7 1 0 -2.888864 -0.353760 1.108600 8 1 0 2.401734 -1.509194 0.001542 9 1 0 2.521085 1.157750 -0.008836 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1454244 3.7848561 2.5143987 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 102.3781735985 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise2\Oxygenreactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999794 -0.000027 0.000028 -0.020315 Ang= -2.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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. SCF Done: E(RPM6) = 0.577354077794 A.U. after 18 cycles NFock= 17 Conv=0.53D-08 -V/T= 1.0431 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.013468497 -0.087413574 0.029055561 2 8 -0.033835985 0.086136546 -0.029369218 3 6 -0.080374195 -0.019467212 -0.089098034 4 6 -0.021410407 -0.192132904 0.054675220 5 6 0.119747377 0.015525142 0.007600814 6 1 -0.029867384 0.071314310 -0.001433071 7 1 -0.056352282 0.086658601 0.037885252 8 1 0.083319899 0.007108432 -0.002897291 9 1 0.032241474 0.032270660 -0.006419232 ------------------------------------------------------------------- Cartesian Forces: Max 0.192132904 RMS 0.065290201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.159424455 RMS 0.057714032 Search for a local minimum. Step number 2 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.19D-02 DEPred=-6.22D-02 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1084D-01 Trust test= 9.95D-01 RLast= 3.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.15142 -0.06108 -0.04283 -0.01608 -0.00906 Eigenvalues --- -0.00247 -0.00086 0.00322 0.00637 0.01609 Eigenvalues --- 0.02377 0.02945 0.04116 0.04330 0.05039 Eigenvalues --- 0.09450 0.10328 0.11542 0.13446 0.17771 Eigenvalues --- 0.27418 RFO step: Lambda=-3.51561908D-01 EMin=-1.51415776D-01 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.402 Iteration 1 RMS(Cart)= 0.06812486 RMS(Int)= 0.02217517 Iteration 2 RMS(Cart)= 0.02401287 RMS(Int)= 0.00035078 Iteration 3 RMS(Cart)= 0.00014515 RMS(Int)= 0.00033556 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00033556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.57441 -0.15508 0.00000 0.04126 0.04144 3.61586 R2 4.08441 -0.09583 0.00000 -0.14080 -0.14052 3.94389 R3 3.98206 -0.09127 0.00000 -0.33308 -0.33333 3.64873 R4 3.33256 -0.15942 0.00000 0.13545 0.13519 3.46775 R5 2.27821 -0.06351 0.00000 -0.08242 -0.08242 2.19579 R6 3.00459 -0.10605 0.00000 -0.07262 -0.07262 2.93197 R7 2.74761 -0.14068 0.00000 -0.22949 -0.22947 2.51814 R8 1.95981 0.00408 0.00000 0.01598 0.01598 1.97579 R9 2.38460 -0.08279 0.00000 -0.11300 -0.11300 2.27160 A1 2.12894 -0.03609 0.00000 -0.05990 -0.05937 2.06957 A2 2.18058 -0.03244 0.00000 -0.02733 -0.02816 2.15242 A3 1.39581 0.02934 0.00000 0.04195 0.04217 1.43799 A4 2.79535 -0.02904 0.00000 -0.01458 -0.01469 2.78065 A5 2.19454 -0.02277 0.00000 -0.02849 -0.02851 2.16602 A6 1.79384 -0.02180 0.00000 -0.02700 -0.02672 1.76713 A7 1.92119 -0.01515 0.00000 -0.02256 -0.02217 1.89903 A8 1.26080 0.04794 0.00000 0.03715 0.03698 1.29778 A9 1.75650 0.01255 0.00000 0.03399 0.03422 1.79072 A10 2.51748 -0.05052 0.00000 -0.07248 -0.07273 2.44476 A11 2.00301 0.03820 0.00000 0.04007 0.04001 2.04302 A12 1.96293 0.02665 0.00000 0.01129 0.01104 1.97397 A13 2.08130 -0.02764 0.00000 -0.06909 -0.06895 2.01234 A14 2.23774 0.00095 0.00000 0.05759 0.05771 2.29545 D1 0.00156 0.00094 0.00000 0.01120 0.01107 0.01264 D2 -1.74198 -0.00730 0.00000 -0.02110 -0.02097 -1.76295 D3 1.87941 0.00179 0.00000 0.01149 0.01114 1.89056 D4 0.00021 -0.00219 0.00000 -0.01450 -0.01416 -0.01396 D5 3.00189 0.00645 0.00000 0.01120 0.01026 3.01215 D6 -0.00325 0.00035 0.00000 -0.00717 -0.00724 -0.01050 D7 2.78843 -0.02670 0.00000 -0.01762 -0.01763 2.77080 D8 -2.17678 0.01572 0.00000 0.01051 0.01062 -2.16616 D9 0.00433 -0.00195 0.00000 -0.00072 -0.00059 0.00375 D10 -3.08868 -0.00139 0.00000 0.00168 0.00141 -3.08727 D11 -0.00229 0.00193 0.00000 0.00726 0.00757 0.00528 D12 3.08535 0.00043 0.00000 0.00005 0.00045 3.08579 D13 -3.05402 0.00431 0.00000 0.00155 0.00085 -3.05317 D14 0.03362 0.00281 0.00000 -0.00565 -0.00628 0.02734 Item Value Threshold Converged? Maximum Force 0.159424 0.000450 NO RMS Force 0.057714 0.000300 NO Maximum Displacement 0.265167 0.001800 NO RMS Displacement 0.086707 0.001200 NO Predicted change in Energy=-9.956849D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.111327 4.265234 -1.353820 2 8 0 -3.466010 2.189000 -0.839094 3 6 0 -1.563640 2.517085 -0.801347 4 6 0 -4.150214 4.645993 -1.585357 5 6 0 -4.701338 3.470267 -1.286021 6 1 0 -1.199847 1.661434 -0.104450 7 1 0 -0.860742 1.491725 -1.729687 8 1 0 -5.850312 3.126092 -1.206090 9 1 0 -4.801115 5.443110 -1.769993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.531967 0.000000 3 C 1.913430 1.930822 0.000000 4 C 2.087018 2.657415 3.440535 0.000000 5 C 2.710115 1.835054 3.314907 1.332543 0.000000 6 H 3.028448 2.439984 1.161960 4.450319 4.114417 7 H 3.065549 2.840206 1.551529 4.559699 4.342999 8 H 3.911455 2.587996 4.348593 2.311769 1.202077 9 H 2.965729 3.638449 4.470027 1.045543 2.033788 6 7 8 9 6 H 0.000000 7 H 1.668888 0.000000 8 H 4.998566 5.276469 0.000000 9 H 5.481263 5.580467 2.605258 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 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 8 0 -0.402245 1.342441 -0.025042 2 8 0 -0.361029 -1.189189 -0.027713 3 6 0 -1.826682 0.066369 -0.086955 4 6 0 1.563119 0.642704 0.032929 5 6 0 1.400972 -0.679935 0.030904 6 1 0 -2.674742 -0.595734 -0.525776 7 1 0 -2.784387 -0.226517 1.098060 8 1 0 2.197032 -1.580283 0.005402 9 1 0 2.543833 1.001694 -0.016915 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4884276 4.0222352 2.6609329 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 103.9435447245 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise2\Oxygenreactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999519 -0.000022 -0.000336 0.031001 Ang= -3.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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. SCF Done: E(RPM6) = 0.494892251430 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 1.0363 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.030599284 -0.076882280 0.026426283 2 8 0.003144521 0.076176614 -0.024543873 3 6 -0.110132629 -0.025039712 -0.098113380 4 6 0.040233682 -0.104139033 0.034714866 5 6 0.077751463 -0.057023435 0.024835440 6 1 -0.020422175 0.064417991 0.007508223 7 1 -0.055279093 0.086531849 0.039044679 8 1 0.063728065 0.002595985 -0.001552665 9 1 0.031575451 0.033362021 -0.008319573 ------------------------------------------------------------------- Cartesian Forces: Max 0.110132629 RMS 0.055399730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.140752843 RMS 0.051534148 Search for a local minimum. Step number 3 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -8.25D-02 DEPred=-9.96D-02 R= 8.28D-01 TightC=F SS= 1.41D+00 RLast= 5.06D-01 DXNew= 8.4853D-01 1.5183D+00 Trust test= 8.28D-01 RLast= 5.06D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.06806 -0.04387 -0.01634 -0.00907 -0.00246 Eigenvalues --- -0.00086 0.00329 0.00633 0.01609 0.02389 Eigenvalues --- 0.02947 0.03611 0.04165 0.04874 0.05622 Eigenvalues --- 0.09529 0.10514 0.13063 0.15083 0.26225 Eigenvalues --- 2.48054 RFO step: Lambda=-2.97187418D-01 EMin=-6.80645200D-02 Quartic linear search produced a step of 1.24434. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.723 Iteration 1 RMS(Cart)= 0.12733049 RMS(Int)= 0.10925418 Iteration 2 RMS(Cart)= 0.05013967 RMS(Int)= 0.05882822 Iteration 3 RMS(Cart)= 0.04656830 RMS(Int)= 0.01315367 Iteration 4 RMS(Cart)= 0.01314793 RMS(Int)= 0.00417381 Iteration 5 RMS(Cart)= 0.00003950 RMS(Int)= 0.00417361 Iteration 6 RMS(Cart)= 0.00000010 RMS(Int)= 0.00417361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.61586 -0.14074 0.05157 -0.68631 -0.63075 2.98511 R2 3.94389 -0.11078 -0.17485 0.23735 0.06097 4.00486 R3 3.64873 -0.10958 -0.41478 -0.28888 -0.69989 2.94883 R4 3.46775 -0.14075 0.16823 -0.08984 0.07707 3.54482 R5 2.19579 -0.04933 -0.10256 -0.03412 -0.13668 2.05911 R6 2.93197 -0.10559 -0.09037 -0.15147 -0.24183 2.69013 R7 2.51814 -0.04212 -0.28554 0.11092 -0.17983 2.33831 R8 1.97579 0.00725 0.01989 0.00250 0.02239 1.99818 R9 2.27160 -0.06176 -0.14061 -0.01139 -0.15200 2.11959 A1 2.06957 -0.03017 -0.07388 0.00146 -0.06869 2.00088 A2 2.15242 -0.03040 -0.03504 -0.02789 -0.05962 2.09280 A3 1.43799 0.04142 0.05248 0.14235 0.20798 1.64597 A4 2.78065 -0.03227 -0.01828 -0.04457 -0.06471 2.71595 A5 2.16602 -0.02391 -0.03548 -0.03267 -0.06950 2.09652 A6 1.76713 -0.02884 -0.03324 -0.10484 -0.13992 1.62721 A7 1.89903 -0.01755 -0.02758 -0.06090 -0.08805 1.81097 A8 1.29778 0.04986 0.04601 0.06040 0.10307 1.40085 A9 1.79072 0.00528 0.04258 -0.09523 -0.06368 1.72704 A10 2.44476 -0.04761 -0.09050 -0.00537 -0.09080 2.35396 A11 2.04302 0.04266 0.04978 0.10044 0.15584 2.19886 A12 1.97397 0.01384 0.01373 -0.02081 -0.01684 1.95713 A13 2.01234 -0.02501 -0.08580 -0.02309 -0.10387 1.90848 A14 2.29545 0.01112 0.07181 0.04376 0.12037 2.41582 D1 0.01264 0.00085 0.01378 0.00584 0.01991 0.03254 D2 -1.76295 -0.01419 -0.02610 -0.05690 -0.08321 -1.84616 D3 1.89056 0.00550 0.01387 0.02482 0.03797 1.92853 D4 -0.01396 -0.00237 -0.01762 -0.01571 -0.03199 -0.04595 D5 3.01215 0.00624 0.01276 -0.01321 -0.00425 3.00789 D6 -0.01050 0.00057 -0.00901 0.00325 -0.00723 -0.01773 D7 2.77080 -0.02829 -0.02194 -0.02846 -0.05205 2.71876 D8 -2.16616 0.01377 0.01322 -0.00375 0.01126 -2.15490 D9 0.00375 -0.00274 -0.00073 -0.01706 -0.01820 -0.01445 D10 -3.08727 -0.00218 0.00175 -0.01603 -0.01708 -3.10435 D11 0.00528 0.00264 0.00943 0.01545 0.02353 0.02881 D12 3.08579 0.00063 0.00056 0.01116 0.01109 3.09689 D13 -3.05317 0.00301 0.00106 0.01846 0.01722 -3.03595 D14 0.02734 0.00100 -0.00781 0.01418 0.00478 0.03213 Item Value Threshold Converged? Maximum Force 0.140753 0.000450 NO RMS Force 0.051534 0.000300 NO Maximum Displacement 0.572742 0.001800 NO RMS Displacement 0.217949 0.001200 NO Predicted change in Energy=-2.566036D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.058160 4.089099 -1.326838 2 8 0 -3.268684 2.193561 -0.834763 3 6 0 -1.765386 2.611739 -0.850403 4 6 0 -4.113291 4.552087 -1.557974 5 6 0 -4.591949 3.443335 -1.288413 6 1 0 -1.478540 1.836368 -0.140600 7 1 0 -1.163824 1.679459 -1.742306 8 1 0 -5.602946 2.969565 -1.181165 9 1 0 -4.661766 5.434730 -1.753398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.302297 0.000000 3 C 1.579651 1.560456 0.000000 4 C 2.119279 2.607497 3.127021 0.000000 5 C 2.615066 1.875837 2.978735 1.237379 0.000000 6 H 2.611114 1.952963 1.089634 4.040544 3.686887 7 H 2.603616 2.349121 1.423557 4.121326 3.881922 8 H 3.720227 2.484142 3.868373 2.205773 1.121640 9 H 2.961662 3.645510 4.144115 1.057390 2.046152 6 7 8 9 6 H 0.000000 7 H 1.639856 0.000000 8 H 4.402004 4.656722 0.000000 9 H 5.067766 5.132035 2.700057 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 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 8 0 -0.472780 1.234090 -0.015655 2 8 0 -0.490538 -1.068103 -0.028501 3 6 0 -1.548060 0.078423 -0.074858 4 6 0 1.538953 0.568380 0.017654 5 6 0 1.337539 -0.652370 0.035238 6 1 0 -2.302074 -0.552438 -0.544731 7 1 0 -2.379534 -0.182103 1.050882 8 1 0 1.935088 -1.601520 0.024065 9 1 0 2.482470 1.041562 -0.045173 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8457653 4.6517224 3.1046873 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 108.5318228293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise2\Oxygenreactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.000053 -0.001741 0.007773 Ang= 0.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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. SCF Done: E(RPM6) = 0.277833504190 A.U. after 17 cycles NFock= 16 Conv=0.50D-08 -V/T= 1.0195 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.018240152 -0.064644438 0.029824110 2 8 -0.029423623 0.058640434 -0.022675412 3 6 -0.105548400 -0.005771605 -0.112221575 4 6 0.083841328 0.030309136 0.000201105 5 6 0.035903514 -0.158454785 0.047931252 6 1 0.009902000 0.042961344 0.027746490 7 1 -0.041503766 0.077217437 0.035515285 8 1 0.032048320 -0.004793747 0.000241771 9 1 0.033020779 0.024536224 -0.006563027 ------------------------------------------------------------------- Cartesian Forces: Max 0.158454785 RMS 0.056133186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.124849273 RMS 0.044840583 Search for a local minimum. Step number 4 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.17D-01 DEPred=-2.57D-01 R= 8.46D-01 TightC=F SS= 1.41D+00 RLast= 1.10D+00 DXNew= 1.4270D+00 3.2937D+00 Trust test= 8.46D-01 RLast= 1.10D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.04592 -0.01672 -0.00891 -0.00246 -0.00086 Eigenvalues --- 0.00320 0.00607 0.01596 0.02340 0.02841 Eigenvalues --- 0.03193 0.04110 0.04957 0.06166 0.09505 Eigenvalues --- 0.10482 0.12803 0.15093 0.17696 0.26491 Eigenvalues --- 2.82481 RFO step: Lambda=-2.38411368D-01 EMin=-4.59242239D-02 Quartic linear search produced a step of 0.48666. Iteration 1 RMS(Cart)= 0.16423788 RMS(Int)= 0.13673751 Iteration 2 RMS(Cart)= 0.07036411 RMS(Int)= 0.08510126 Iteration 3 RMS(Cart)= 0.04459939 RMS(Int)= 0.04545203 Iteration 4 RMS(Cart)= 0.03627489 RMS(Int)= 0.01209232 Iteration 5 RMS(Cart)= 0.01074956 RMS(Int)= 0.00659353 Iteration 6 RMS(Cart)= 0.00003694 RMS(Int)= 0.00659345 Iteration 7 RMS(Cart)= 0.00000013 RMS(Int)= 0.00659345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98511 -0.11621 -0.30696 -0.18377 -0.48750 2.49761 R2 4.00486 -0.09591 0.02967 -0.42675 -0.40045 3.60441 R3 2.94883 -0.05781 -0.34061 0.10943 -0.22610 2.72273 R4 3.54482 -0.12485 0.03751 -0.97309 -0.93487 2.60995 R5 2.05911 -0.00989 -0.06651 0.03910 -0.02741 2.03170 R6 2.69013 -0.09036 -0.11769 -0.21450 -0.33219 2.35794 R7 2.33831 0.09199 -0.08752 0.26124 0.16909 2.50740 R8 1.99818 0.00457 0.01090 -0.02550 -0.01461 1.98357 R9 2.11959 -0.02684 -0.07397 -0.02744 -0.10142 2.01818 A1 2.00088 -0.01440 -0.03343 -0.11144 -0.14862 1.85226 A2 2.09280 -0.02421 -0.02902 -0.03636 -0.06343 2.02937 A3 1.64597 0.05324 0.10122 0.08600 0.20721 1.85318 A4 2.71595 -0.04118 -0.03149 -0.15492 -0.19455 2.52139 A5 2.09652 -0.02151 -0.03382 -0.03125 -0.07160 2.02492 A6 1.62721 -0.02462 -0.06809 -0.00091 -0.05426 1.57295 A7 1.81097 -0.01342 -0.04285 0.00884 -0.03445 1.77652 A8 1.40085 0.04708 0.05016 0.13381 0.17288 1.57373 A9 1.72704 -0.00744 -0.03099 -0.02032 -0.06426 1.66278 A10 2.35396 -0.03724 -0.04419 -0.04504 -0.08277 2.27119 A11 2.19886 0.04497 0.07584 0.06407 0.14635 2.34520 A12 1.95713 -0.00730 -0.00820 0.08466 0.06866 2.02579 A13 1.90848 -0.01548 -0.05055 -0.01548 -0.06217 1.84631 A14 2.41582 0.02267 0.05858 -0.06937 -0.00673 2.40909 D1 0.03254 0.00068 0.00969 -0.06901 -0.05888 -0.02633 D2 -1.84616 -0.02903 -0.04049 -0.14691 -0.17351 -2.01967 D3 1.92853 0.01276 0.01848 -0.01226 0.00392 1.93245 D4 -0.04595 -0.00211 -0.01557 0.06118 0.04516 -0.00079 D5 3.00789 0.00491 -0.00207 0.04833 0.04615 3.05404 D6 -0.01773 0.00210 -0.00352 0.06767 0.06784 0.05011 D7 2.71876 -0.03221 -0.02533 -0.06823 -0.08575 2.63301 D8 -2.15490 0.01015 0.00548 0.06949 0.07897 -2.07593 D9 -0.01445 -0.00466 -0.00886 -0.03762 -0.04133 -0.05578 D10 -3.10435 -0.00399 -0.00831 -0.03208 -0.03749 3.14135 D11 0.02881 0.00346 0.01145 -0.00796 0.00186 0.03067 D12 3.09689 0.00022 0.00540 -0.01050 -0.00458 3.09231 D13 -3.03595 0.00269 0.00838 0.01032 0.01785 -3.01810 D14 0.03213 -0.00056 0.00233 0.00778 0.01141 0.04354 Item Value Threshold Converged? Maximum Force 0.124849 0.000450 NO RMS Force 0.044841 0.000300 NO Maximum Displacement 0.715744 0.001800 NO RMS Displacement 0.293416 0.001200 NO Predicted change in Energy=-3.410497D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.064675 4.014164 -1.294392 2 8 0 -3.391557 2.297432 -0.874625 3 6 0 -2.022337 2.740631 -0.943459 4 6 0 -3.909335 4.437312 -1.531546 5 6 0 -4.352544 3.223559 -1.230014 6 1 0 -1.759523 2.058679 -0.154935 7 1 0 -1.542579 1.956116 -1.786842 8 1 0 -5.290831 2.725547 -1.119710 9 1 0 -4.371164 5.356501 -1.740339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.209975 0.000000 3 C 1.321678 1.440808 0.000000 4 C 1.907372 2.297548 2.604868 0.000000 5 C 2.421475 1.381126 2.396915 1.326858 0.000000 6 H 2.283725 1.799581 1.075128 3.489219 3.039161 7 H 2.179599 2.089822 1.247768 3.438465 3.132470 8 H 3.478380 1.962293 3.273278 2.237918 1.067973 9 H 2.705666 3.326709 3.604828 1.049661 2.193221 6 7 8 9 6 H 0.000000 7 H 1.649456 0.000000 8 H 3.720973 3.884132 0.000000 9 H 4.495532 4.423310 2.855325 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 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 8 0 -0.590835 1.136495 -0.029565 2 8 0 -0.234749 -1.044601 -0.032722 3 6 0 -1.241526 -0.013909 -0.032012 4 6 0 1.264268 0.695780 0.019704 5 6 0 1.077212 -0.617775 0.031217 6 1 0 -1.894764 -0.648364 -0.603542 7 1 0 -1.881217 -0.283157 1.004919 8 1 0 1.672098 -1.504663 0.020868 9 1 0 2.108827 1.316463 -0.037403 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3153148 6.8111094 4.0243559 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 115.2565515269 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise2\Oxygenreactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998993 0.000170 -0.001216 -0.044857 Ang= 5.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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. SCF Done: E(RPM6) = 0.369539441487E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 1.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.051293314 0.068180782 -0.009460536 2 8 -0.056850334 -0.017746940 -0.005031345 3 6 0.003483792 -0.079175422 -0.055068227 4 6 0.043057370 -0.042132052 0.016812914 5 6 0.034077942 -0.007406641 0.006998598 6 1 0.026658002 0.024720203 0.035878621 7 1 -0.015409849 0.041145386 0.015923962 8 1 -0.010626630 0.001546805 -0.003161708 9 1 0.026903021 0.010867878 -0.002892280 ------------------------------------------------------------------- Cartesian Forces: Max 0.079175422 RMS 0.033993555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.080020770 RMS 0.022835961 Search for a local minimum. Step number 5 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.41D-01 DEPred=-3.41D-01 R= 7.06D-01 TightC=F SS= 1.41D+00 RLast= 1.31D+00 DXNew= 2.4000D+00 3.9344D+00 Trust test= 7.06D-01 RLast= 1.31D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01881 -0.00913 -0.00244 -0.00086 0.00306 Eigenvalues --- 0.00599 0.01586 0.02295 0.02820 0.03561 Eigenvalues --- 0.04106 0.04980 0.06027 0.09276 0.10345 Eigenvalues --- 0.13233 0.15273 0.18849 0.25310 0.28012 Eigenvalues --- 3.02445 RFO step: Lambda=-1.20668471D-01 EMin=-1.88100814D-02 Quartic linear search produced a step of 0.10290. Iteration 1 RMS(Cart)= 0.16050201 RMS(Int)= 0.12788757 Iteration 2 RMS(Cart)= 0.09462186 RMS(Int)= 0.07160379 Iteration 3 RMS(Cart)= 0.03790629 RMS(Int)= 0.03471719 Iteration 4 RMS(Cart)= 0.03304538 RMS(Int)= 0.00974220 Iteration 5 RMS(Cart)= 0.00034685 RMS(Int)= 0.00973458 Iteration 6 RMS(Cart)= 0.00000237 RMS(Int)= 0.00973458 Iteration 7 RMS(Cart)= 0.00000002 RMS(Int)= 0.00973458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49761 0.02914 -0.05017 -0.19893 -0.26167 2.23594 R2 3.60441 -0.08002 -0.04121 -0.83471 -0.87765 2.72676 R3 2.72273 0.04013 -0.02327 0.50311 0.47298 3.19572 R4 2.60995 -0.01620 -0.09620 0.25165 0.16535 2.77530 R5 2.03170 0.01715 -0.00282 0.00625 0.00343 2.03513 R6 2.35794 -0.04256 -0.03418 -0.21130 -0.24548 2.11246 R7 2.50740 0.00342 0.01740 -0.05681 -0.02842 2.47898 R8 1.98357 -0.00174 -0.00150 -0.00202 -0.00352 1.98005 R9 2.01818 0.00829 -0.01044 -0.05069 -0.06112 1.95705 A1 1.85226 -0.00489 -0.01529 0.11690 0.07940 1.93166 A2 2.02937 -0.03207 -0.00653 -0.31305 -0.31286 1.71651 A3 1.85318 0.00661 0.02132 0.03635 0.04339 1.89656 A4 2.52139 -0.03894 -0.02002 -0.18101 -0.20263 2.31876 A5 2.02492 -0.00964 -0.00737 -0.05355 -0.06010 1.96482 A6 1.57295 0.02249 -0.00558 0.08944 0.09756 1.67051 A7 1.77652 0.00509 -0.00355 0.01981 0.02574 1.80226 A8 1.57373 0.02927 0.01779 0.15377 0.16341 1.73714 A9 1.66278 0.02389 -0.00661 0.32604 0.32634 1.98912 A10 2.27119 -0.04036 -0.00852 -0.41090 -0.42522 1.84597 A11 2.34520 0.01690 0.01506 0.09360 0.10290 2.44810 A12 2.02579 0.00628 0.00707 -0.16908 -0.14165 1.88414 A13 1.84631 0.00403 -0.00640 0.10654 0.08962 1.93593 A14 2.40909 -0.01043 -0.00069 0.06097 0.05048 2.45957 D1 -0.02633 -0.00034 -0.00606 -0.03033 -0.04675 -0.07308 D2 -2.01967 -0.01862 -0.01786 -0.09504 -0.09853 -2.11820 D3 1.93245 0.00522 0.00040 -0.01005 -0.02029 1.91216 D4 -0.00079 -0.00185 0.00465 -0.00039 0.01042 0.00963 D5 3.05404 0.00481 0.00475 0.11168 0.09576 -3.13339 D6 0.05011 0.00184 0.00698 0.04564 0.05632 0.10643 D7 2.63301 -0.02713 -0.00882 -0.09473 -0.09969 2.53332 D8 -2.07593 0.00747 0.00813 0.08107 0.09266 -1.98328 D9 -0.05578 -0.00364 -0.00425 -0.04414 -0.03902 -0.09480 D10 3.14135 -0.00163 -0.00386 -0.02568 -0.02373 3.11762 D11 0.03067 0.00411 0.00019 0.03422 0.03810 0.06878 D12 3.09231 0.00224 -0.00047 0.00460 0.01301 3.10532 D13 -3.01810 0.00169 0.00184 -0.04495 -0.05257 -3.07068 D14 0.04354 -0.00019 0.00117 -0.07457 -0.07767 -0.03414 Item Value Threshold Converged? Maximum Force 0.080021 0.000450 NO RMS Force 0.022836 0.000300 NO Maximum Displacement 1.009640 0.001800 NO RMS Displacement 0.294763 0.001200 NO Predicted change in Energy=-1.480786D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.315671 3.963525 -1.296704 2 8 0 -3.573636 2.038276 -0.795228 3 6 0 -2.098261 2.835995 -1.011405 4 6 0 -3.733552 4.187733 -1.443065 5 6 0 -4.467015 3.122639 -1.222885 6 1 0 -1.603248 2.374804 -0.173508 7 1 0 -1.618902 2.266973 -1.845702 8 1 0 -5.457375 2.822044 -1.186119 9 1 0 -3.836886 5.197952 -1.701245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.353835 0.000000 3 C 1.183211 1.691100 0.000000 4 C 1.442941 2.250651 2.165111 0.000000 5 C 2.311021 1.468625 2.395388 1.311819 0.000000 6 H 2.071992 2.093374 1.076943 3.071918 3.140319 7 H 1.914464 2.230870 1.117865 2.884992 3.038390 8 H 3.344475 2.077393 3.363684 2.214202 1.035627 9 H 2.000389 3.297532 3.012895 1.047797 2.220994 6 7 8 9 6 H 0.000000 7 H 1.675740 0.000000 8 H 4.009950 3.934086 0.000000 9 H 3.910662 3.678444 2.921691 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 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 8 0 -0.918742 0.731387 -0.033556 2 8 0 0.436300 -1.193284 -0.039977 3 6 0 -1.077250 -0.440450 0.007198 4 6 0 0.486846 1.056572 -0.007988 5 6 0 1.275276 0.009317 0.042072 6 1 0 -1.564189 -1.137172 -0.654070 7 1 0 -1.503368 -0.782213 0.982515 8 1 0 2.280220 -0.240758 0.050676 9 1 0 0.537644 2.102690 -0.038542 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3898940 7.6900797 4.3343239 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.3135653935 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise2\Oxygenreactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.966850 0.005328 -0.003347 -0.255268 Ang= 29.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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. SCF Done: E(RPM6) = -0.113190639648E-02 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.061441838 0.234353629 -0.041371118 2 8 0.011458231 0.066570826 -0.030169324 3 6 0.022393812 -0.294739488 0.042777840 4 6 0.012817682 0.045978280 -0.011172961 5 6 0.038649501 -0.071387702 0.031556549 6 1 0.003433668 0.015897224 0.024662380 7 1 -0.003606141 -0.007145637 -0.009400767 8 1 -0.016801569 -0.002100834 -0.001967408 9 1 -0.006903344 0.012573702 -0.004915192 ------------------------------------------------------------------- Cartesian Forces: Max 0.294739488 RMS 0.078556148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.246486558 RMS 0.045008469 Search for a local minimum. Step number 6 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.81D-02 DEPred=-1.48D-01 R= 2.57D-01 Trust test= 2.57D-01 RLast= 1.31D+00 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01010 -0.00253 -0.00084 0.00278 0.00560 Eigenvalues --- 0.01532 0.02130 0.02637 0.04020 0.04727 Eigenvalues --- 0.05375 0.06771 0.09937 0.11078 0.13276 Eigenvalues --- 0.14194 0.17158 0.23528 0.28428 0.69449 Eigenvalues --- 3.04372 RFO step: Lambda=-1.00245749D-01 EMin=-1.00960122D-02 Quartic linear search produced a step of -0.32293. Iteration 1 RMS(Cart)= 0.11053691 RMS(Int)= 0.11134496 Iteration 2 RMS(Cart)= 0.05106758 RMS(Int)= 0.05415249 Iteration 3 RMS(Cart)= 0.03116323 RMS(Int)= 0.02089318 Iteration 4 RMS(Cart)= 0.01711010 RMS(Int)= 0.00877694 Iteration 5 RMS(Cart)= 0.00005528 RMS(Int)= 0.00877656 Iteration 6 RMS(Cart)= 0.00000020 RMS(Int)= 0.00877656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.23594 0.24649 0.08450 0.42511 0.51359 2.74953 R2 2.72676 -0.00485 0.28342 -0.10135 0.18080 2.90756 R3 3.19572 -0.05441 -0.15274 0.06699 -0.08248 3.11324 R4 2.77530 -0.03094 -0.05340 -0.14603 -0.20166 2.57364 R5 2.03513 0.01396 -0.00111 -0.02559 -0.02670 2.00843 R6 2.11246 0.00911 0.07927 -0.79274 -0.71347 1.39899 R7 2.47898 0.04804 0.00918 0.04392 0.04848 2.52746 R8 1.98005 0.01401 0.00114 0.00931 0.01045 1.99050 R9 1.95705 0.01661 0.01974 -0.10807 -0.08834 1.86872 A1 1.93166 -0.02240 -0.02564 -0.05448 -0.07572 1.85594 A2 1.71651 0.03704 0.10103 0.04722 0.14623 1.86273 A3 1.89656 -0.03260 -0.01401 -0.08707 -0.10598 1.79058 A4 2.31876 -0.01386 0.06544 -0.36506 -0.29690 2.02186 A5 1.96482 0.01256 0.01941 -0.07788 -0.06232 1.90250 A6 1.67051 0.02295 -0.03150 0.19590 0.13514 1.80565 A7 1.80226 0.00236 -0.00831 0.00966 -0.00364 1.79863 A8 1.73714 0.01227 -0.05277 0.41379 0.36116 2.09831 A9 1.98912 -0.01824 -0.10538 0.04697 -0.06668 1.92243 A10 1.84597 0.01470 0.13732 -0.01641 0.12565 1.97162 A11 2.44810 0.00354 -0.03323 -0.03052 -0.05897 2.38913 A12 1.88414 0.03595 0.04574 0.06097 0.09748 1.98162 A13 1.93593 -0.01443 -0.02894 -0.02793 -0.05293 1.88300 A14 2.45957 -0.02147 -0.01630 -0.03187 -0.04337 2.41621 D1 -0.07308 -0.00152 0.01510 0.17639 0.18992 0.11684 D2 -2.11820 0.01304 0.03182 0.27933 0.28186 -1.83635 D3 1.91216 -0.01137 0.00655 0.09266 0.10302 2.01518 D4 0.00963 0.00260 -0.00336 -0.15176 -0.15975 -0.15012 D5 -3.13339 0.00206 -0.03092 -0.13339 -0.15563 2.99417 D6 0.10643 0.00123 -0.01819 -0.14539 -0.16616 -0.05972 D7 2.53332 -0.01841 0.03219 -0.50217 -0.48388 2.04943 D8 -1.98328 0.00065 -0.02992 -0.02021 -0.05258 -2.03586 D9 -0.09480 -0.00535 0.01260 0.04126 0.05992 -0.03488 D10 3.11762 -0.00467 0.00766 0.03128 0.04905 -3.11652 D11 0.06878 -0.00153 -0.01231 0.04367 0.04538 0.11416 D12 3.10532 -0.00034 -0.00420 0.06151 0.06438 -3.11349 D13 -3.07068 -0.00073 0.01698 0.01594 0.03961 -3.03107 D14 -0.03414 0.00046 0.02508 0.03378 0.05860 0.02447 Item Value Threshold Converged? Maximum Force 0.246487 0.000450 NO RMS Force 0.045008 0.000300 NO Maximum Displacement 0.416870 0.001800 NO RMS Displacement 0.164936 0.001200 NO Predicted change in Energy=-1.279937D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.225000 3.997879 -1.486960 2 8 0 -3.579132 2.054571 -0.971025 3 6 0 -2.033618 2.615397 -1.075730 4 6 0 -3.740932 4.257116 -1.441279 5 6 0 -4.398036 3.111514 -1.229998 6 1 0 -1.651684 2.472611 -0.094243 7 1 0 -1.754500 2.231343 -1.643760 8 1 0 -5.332613 2.798744 -1.148576 9 1 0 -3.989030 5.270768 -1.584288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.424110 0.000000 3 C 1.454989 1.647453 0.000000 4 C 1.538616 2.257991 2.396620 0.000000 5 C 2.360881 1.361910 2.420827 1.337472 0.000000 6 H 2.143547 2.158369 1.062816 3.060052 3.039833 7 H 1.834832 1.952717 0.740312 2.844410 2.816769 8 H 3.348086 1.913116 3.304888 2.178525 0.988882 9 H 2.177503 3.299702 3.336654 1.053325 2.226025 6 7 8 9 6 H 0.000000 7 H 1.571554 0.000000 8 H 3.842813 3.656507 0.000000 9 H 3.938667 3.772899 2.847097 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 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 8 0 -0.843687 0.943273 0.063204 2 8 0 0.292272 -1.197747 0.019133 3 6 0 -1.185160 -0.469323 -0.007247 4 6 0 0.688789 1.024150 -0.047767 5 6 0 1.220663 -0.201311 0.016930 6 1 0 -1.606972 -0.798776 -0.925459 7 1 0 -1.485569 -0.677138 0.636671 8 1 0 2.116224 -0.620592 0.009033 9 1 0 1.041890 2.011202 -0.150441 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6471204 7.6091324 4.1397082 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 116.4909635970 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise2\Oxygenreactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997643 -0.005868 0.000630 0.068359 Ang= -7.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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. SCF Done: E(RPM6) = 0.131582913231E-01 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 1.0009 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.061598018 0.007411727 0.017808713 2 8 0.059877839 0.003519887 0.002444240 3 6 -0.153273866 0.114433100 0.146170706 4 6 0.052217233 -0.006734542 -0.003102006 5 6 0.046746926 0.011704091 0.003009814 6 1 0.002133232 0.007531609 0.023577801 7 1 0.100655771 -0.135274927 -0.187610807 8 1 -0.052120697 -0.006509760 0.000623942 9 1 0.005361579 0.003918815 -0.002922403 ------------------------------------------------------------------- Cartesian Forces: Max 0.187610807 RMS 0.071464732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.252077764 RMS 0.044878655 Search for a local minimum. Step number 7 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 DE= 1.43D-02 DEPred=-1.28D-01 R=-1.12D-01 Trust test=-1.12D-01 RLast= 1.28D+00 DXMaxT set to 1.20D+00 ITU= -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.54077. Iteration 1 RMS(Cart)= 0.07441351 RMS(Int)= 0.03507033 Iteration 2 RMS(Cart)= 0.02668594 RMS(Int)= 0.00201852 Iteration 3 RMS(Cart)= 0.00022440 RMS(Int)= 0.00200362 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00200362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74953 -0.00505 -0.27773 0.00000 -0.27798 2.47155 R2 2.90756 -0.06282 -0.09777 0.00000 -0.09745 2.81011 R3 3.11324 -0.05136 0.04460 0.00000 0.04413 3.15737 R4 2.57364 0.01416 0.10905 0.00000 0.10907 2.68271 R5 2.00843 0.02153 0.01444 0.00000 0.01444 2.02287 R6 1.39899 0.25208 0.38582 0.00000 0.38582 1.78481 R7 2.52746 0.00282 -0.02621 0.00000 -0.02575 2.50171 R8 1.99050 0.00291 -0.00565 0.00000 -0.00565 1.98485 R9 1.86872 0.05137 0.04777 0.00000 0.04777 1.91649 A1 1.85594 0.00914 0.04095 0.00000 0.04131 1.89725 A2 1.86273 -0.00931 -0.07908 0.00000 -0.07952 1.78321 A3 1.79058 0.00656 0.05731 0.00000 0.06057 1.85116 A4 2.02186 -0.01354 0.16055 0.00000 0.16027 2.18214 A5 1.90250 0.00756 0.03370 0.00000 0.03452 1.93702 A6 1.80565 -0.00470 -0.07308 0.00000 -0.06670 1.73895 A7 1.79863 0.00342 0.00197 0.00000 0.00243 1.80106 A8 2.09831 0.00273 -0.19531 0.00000 -0.19470 1.90361 A9 1.92243 -0.00300 0.03606 0.00000 0.03732 1.95975 A10 1.97162 -0.00482 -0.06795 0.00000 -0.06858 1.90304 A11 2.38913 0.00782 0.03189 0.00000 0.03126 2.42040 A12 1.98162 -0.00259 -0.05271 0.00000 -0.05176 1.92986 A13 1.88300 0.01149 0.02862 0.00000 0.02836 1.91136 A14 2.41621 -0.00887 0.02345 0.00000 0.02289 2.43910 D1 0.11684 -0.00446 -0.10270 0.00000 -0.10157 0.01526 D2 -1.83635 0.00303 -0.15242 0.00000 -0.14658 -1.98293 D3 2.01518 0.00491 -0.05571 0.00000 -0.05569 1.95948 D4 -0.15012 0.00529 0.08639 0.00000 0.08709 -0.06303 D5 2.99417 0.00445 0.08416 0.00000 0.08282 3.07699 D6 -0.05972 0.00612 0.08985 0.00000 0.09029 0.03057 D7 2.04943 -0.00802 0.26167 0.00000 0.26573 2.31517 D8 -2.03586 -0.00552 0.02843 0.00000 0.02860 -2.00726 D9 -0.03488 -0.00200 -0.03240 0.00000 -0.03442 -0.06930 D10 -3.11652 -0.00194 -0.02653 0.00000 -0.02953 3.13714 D11 0.11416 -0.00134 -0.02454 0.00000 -0.02859 0.08557 D12 -3.11349 -0.00025 -0.03481 0.00000 -0.03720 3.13249 D13 -3.03107 -0.00025 -0.02142 0.00000 -0.02271 -3.05378 D14 0.02447 0.00084 -0.03169 0.00000 -0.03133 -0.00686 Item Value Threshold Converged? Maximum Force 0.252078 0.000450 NO RMS Force 0.044879 0.000300 NO Maximum Displacement 0.226623 0.001800 NO RMS Displacement 0.089407 0.001200 NO Predicted change in Energy=-3.817038D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.272369 3.982142 -1.379897 2 8 0 -3.576340 2.042339 -0.881596 3 6 0 -2.064710 2.735320 -1.043911 4 6 0 -3.738727 4.221025 -1.443433 5 6 0 -4.437029 3.117645 -1.225501 6 1 0 -1.620033 2.412431 -0.125282 7 1 0 -1.681514 2.251682 -1.758963 8 1 0 -5.402017 2.811276 -1.166697 9 1 0 -3.911807 5.236081 -1.650580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.389871 0.000000 3 C 1.307889 1.670806 0.000000 4 C 1.487047 2.255815 2.273602 0.000000 5 C 2.336012 1.419626 2.409781 1.323846 0.000000 6 H 2.112722 2.129816 1.070455 3.081785 3.105363 7 H 1.867430 2.098561 0.944481 2.865309 2.937233 8 H 3.348295 2.001411 3.340428 2.197842 1.014160 9 H 2.081679 3.302099 3.167588 1.050336 2.223583 6 7 8 9 6 H 0.000000 7 H 1.642721 0.000000 8 H 3.942972 3.808683 0.000000 9 H 3.943572 3.727276 2.886962 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 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 8 0 -0.900566 0.820154 0.009789 2 8 0 0.385276 -1.194187 -0.013012 3 6 0 -1.119936 -0.469197 0.004872 4 6 0 0.567552 1.054224 -0.024077 5 6 0 1.257215 -0.074620 0.027349 6 1 0 -1.588574 -1.009665 -0.791462 7 1 0 -1.486173 -0.753095 0.827865 8 1 0 2.219598 -0.394518 0.024902 9 1 0 0.748484 2.087100 -0.084380 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0492237 7.6408311 4.2365899 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 116.8076656549 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise2\Oxygenreactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999672 -0.003055 -0.000372 0.025423 Ang= -2.93 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999072 0.002882 -0.000933 -0.042970 Ang= 4.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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. SCF Done: E(RPM6) = -0.387380505180E-01 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 0.9975 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.052709345 0.092696511 -0.008218482 2 8 0.034707672 0.043342567 -0.014922702 3 6 -0.066729137 -0.081522873 0.063119785 4 6 0.033869674 0.017760344 -0.003830411 5 6 0.045733352 -0.036203651 0.017454988 6 1 0.002019451 0.012496606 0.021959893 7 1 0.035909773 -0.052396206 -0.071030139 8 1 -0.032128790 -0.004088931 -0.001241860 9 1 -0.000672650 0.007915633 -0.003291072 ------------------------------------------------------------------- Cartesian Forces: Max 0.092696511 RMS 0.041212407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.095175583 RMS 0.026206930 Search for a local minimum. Step number 8 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 ITU= 0 -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.04911 -0.00265 -0.00083 0.00271 0.00555 Eigenvalues --- 0.01384 0.02137 0.02652 0.03925 0.04819 Eigenvalues --- 0.05515 0.06958 0.09912 0.11397 0.13338 Eigenvalues --- 0.14049 0.17584 0.25509 0.33272 0.52874 Eigenvalues --- 2.97042 RFO step: Lambda=-1.62694324D-01 EMin=-4.91147166D-02 Quartic linear search produced a step of -0.01093. Iteration 1 RMS(Cart)= 0.10919536 RMS(Int)= 0.10762909 Iteration 2 RMS(Cart)= 0.05868711 RMS(Int)= 0.06150438 Iteration 3 RMS(Cart)= 0.03228628 RMS(Int)= 0.02849976 Iteration 4 RMS(Cart)= 0.02537961 RMS(Int)= 0.00615738 Iteration 5 RMS(Cart)= 0.00012300 RMS(Int)= 0.00615651 Iteration 6 RMS(Cart)= 0.00000026 RMS(Int)= 0.00615651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47155 0.09121 -0.00258 0.48350 0.47471 2.94626 R2 2.81011 -0.03551 -0.00091 -0.24888 -0.25136 2.55875 R3 3.15737 -0.05481 0.00042 -0.33209 -0.33120 2.82616 R4 2.68271 -0.01845 0.00101 -0.32058 -0.31436 2.36835 R5 2.02287 0.01591 0.00013 -0.09209 -0.09196 1.93091 R6 1.78481 0.09518 0.00358 0.78244 0.78603 2.57084 R7 2.50171 0.02300 -0.00025 -0.01011 -0.00688 2.49482 R8 1.98485 0.00841 -0.00005 0.03444 0.03439 2.01923 R9 1.91649 0.03173 0.00044 -0.01296 -0.01251 1.90397 A1 1.89725 -0.00503 0.00038 -0.03664 -0.05050 1.84674 A2 1.78321 0.01273 -0.00073 0.11773 0.11892 1.90214 A3 1.85116 -0.00916 0.00050 -0.11947 -0.12615 1.72500 A4 2.18214 -0.01554 0.00149 0.06044 0.05787 2.24001 A5 1.93702 0.00987 0.00030 0.07740 0.07790 2.01491 A6 1.73895 0.00615 -0.00075 0.00636 0.01034 1.74928 A7 1.80106 0.00123 0.00001 -0.02081 -0.01539 1.78567 A8 1.90361 0.00817 -0.00182 -0.03824 -0.04378 1.85984 A9 1.95975 -0.01127 0.00032 -0.05361 -0.05625 1.90350 A10 1.90304 0.00494 -0.00062 0.04372 0.04462 1.94766 A11 2.42040 0.00634 0.00030 0.00985 0.01136 2.43175 A12 1.92986 0.01271 -0.00050 0.08990 0.09249 2.02235 A13 1.91136 -0.00021 0.00027 -0.01213 -0.01411 1.89724 A14 2.43910 -0.01250 0.00022 -0.07636 -0.07730 2.36180 D1 0.01526 -0.00384 -0.00097 0.18006 0.17740 0.19266 D2 -1.98293 0.00582 -0.00148 0.24056 0.24505 -1.73788 D3 1.95948 -0.00268 -0.00052 0.12868 0.12224 2.08173 D4 -0.06303 0.00380 0.00079 -0.14870 -0.14288 -0.20591 D5 3.07699 0.00386 0.00080 -0.17244 -0.16121 2.91579 D6 0.03057 0.00428 0.00083 -0.15686 -0.15085 -0.12028 D7 2.31517 -0.01459 0.00239 -0.14101 -0.13582 2.17935 D8 -2.00726 -0.00356 0.00026 -0.18548 -0.18331 -2.19057 D9 -0.06930 -0.00294 -0.00028 0.05996 0.07310 0.00380 D10 3.13714 -0.00220 -0.00021 0.04805 0.06264 -3.08340 D11 0.08557 0.00020 -0.00018 0.03961 0.05296 0.13853 D12 3.13249 0.00050 -0.00030 0.06518 0.07434 -3.07636 D13 -3.05378 0.00012 -0.00018 0.07359 0.07911 -2.97467 D14 -0.00686 0.00042 -0.00030 0.09916 0.10049 0.09362 Item Value Threshold Converged? Maximum Force 0.095176 0.000450 NO RMS Force 0.026207 0.000300 NO Maximum Displacement 0.728835 0.001800 NO RMS Displacement 0.195842 0.001200 NO Predicted change in Energy=-1.766934D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.407706 4.140619 -1.502957 2 8 0 -3.517710 2.180266 -0.947430 3 6 0 -2.116891 2.703419 -0.973180 4 6 0 -3.751690 4.292399 -1.439131 5 6 0 -4.307807 3.117519 -1.208204 6 1 0 -1.801230 2.422583 -0.042829 7 1 0 -1.510716 1.865999 -1.857512 8 1 0 -5.252088 2.773674 -1.135828 9 1 0 -4.038707 5.313463 -1.568788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.320282 0.000000 3 C 1.559096 1.495542 0.000000 4 C 1.354033 2.181198 2.326915 0.000000 5 C 2.178072 1.253276 2.242058 1.320204 0.000000 6 H 2.334831 1.955332 1.021795 3.041408 2.850256 7 H 2.470668 2.225991 1.360428 3.329328 3.132350 8 H 3.177079 1.842741 3.140198 2.156319 1.007538 9 H 2.009990 3.236425 3.295520 1.068532 2.241564 6 7 8 9 6 H 0.000000 7 H 1.920224 0.000000 8 H 3.636802 3.916958 0.000000 9 H 3.961318 4.284753 2.847854 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 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 8 0 0.266507 1.185073 0.064844 2 8 0 -0.674488 -0.935171 0.011932 3 6 0 -1.119251 0.488702 -0.094917 4 6 0 1.188599 0.198244 -0.031689 5 6 0 0.578076 -0.970396 0.035241 6 1 0 -1.708269 0.432743 -0.927978 7 1 0 -1.960467 0.610321 0.967312 8 1 0 0.873969 -1.933364 0.051776 9 1 0 2.174069 0.591784 -0.157134 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0349021 8.3304591 4.4910627 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.6630528393 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise2\Oxygenreactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.893424 -0.002420 0.012488 0.449033 Ang= -53.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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. SCF Done: E(RPM6) = -0.117338010478E-01 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 0.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.077955376 -0.050137288 0.025886125 2 8 0.111305688 -0.107050625 0.025309071 3 6 -0.014038766 -0.033781446 -0.100015886 4 6 -0.007238726 0.049514241 -0.009536058 5 6 -0.095573638 0.061306879 -0.014978480 6 1 0.020622437 0.019368942 0.030188442 7 1 -0.037502141 0.066117114 0.046772853 8 1 -0.050853069 -0.005633522 -0.000440465 9 1 -0.004677162 0.000295706 -0.003185602 ------------------------------------------------------------------- Cartesian Forces: Max 0.111305688 RMS 0.052043898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.141474180 RMS 0.034905379 Search for a local minimum. Step number 9 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 9 8 DE= 2.70D-02 DEPred=-1.77D-01 R=-1.53D-01 Trust test=-1.53D-01 RLast= 1.20D+00 DXMaxT set to 6.00D-01 ITU= -1 0 -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.60767. Iteration 1 RMS(Cart)= 0.09317731 RMS(Int)= 0.04945739 Iteration 2 RMS(Cart)= 0.03627167 RMS(Int)= 0.01424692 Iteration 3 RMS(Cart)= 0.01287922 RMS(Int)= 0.00149926 Iteration 4 RMS(Cart)= 0.00002762 RMS(Int)= 0.00149900 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00149900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94626 -0.04559 -0.28847 0.00000 -0.28720 2.65907 R2 2.55875 0.05112 0.15274 0.00000 0.15317 2.71192 R3 2.82616 0.00217 0.20126 0.00000 0.20134 3.02751 R4 2.36835 0.14147 0.19102 0.00000 0.18987 2.55821 R5 1.93091 0.02853 0.05588 0.00000 0.05588 1.98679 R6 2.57084 -0.08781 -0.47764 0.00000 -0.47764 2.09320 R7 2.49482 0.04973 0.00418 0.00000 0.00346 2.49828 R8 2.01923 0.00193 -0.02090 0.00000 -0.02090 1.99834 R9 1.90397 0.04955 0.00760 0.00000 0.00760 1.91158 A1 1.84674 0.01894 0.03069 0.00000 0.03414 1.88088 A2 1.90214 -0.01387 -0.07227 0.00000 -0.07276 1.82938 A3 1.72500 0.03592 0.07666 0.00000 0.07852 1.80353 A4 2.24001 -0.02569 -0.03517 0.00000 -0.03439 2.20562 A5 2.01491 -0.01817 -0.04734 0.00000 -0.04733 1.96758 A6 1.74928 0.00518 -0.00628 0.00000 -0.00748 1.74181 A7 1.78567 -0.00073 0.00935 0.00000 0.00816 1.79383 A8 1.85984 0.01743 0.02660 0.00000 0.02754 1.88737 A9 1.90350 -0.00168 0.03418 0.00000 0.03486 1.93836 A10 1.94766 0.00488 -0.02712 0.00000 -0.02746 1.92021 A11 2.43175 -0.00321 -0.00690 0.00000 -0.00721 2.42455 A12 2.02235 -0.03878 -0.05620 0.00000 -0.05697 1.96538 A13 1.89724 0.03164 0.00858 0.00000 0.00916 1.90641 A14 2.36180 0.00728 0.04697 0.00000 0.04723 2.40903 D1 0.19266 0.00158 -0.10780 0.00000 -0.10767 0.08499 D2 -1.73788 -0.02600 -0.14891 0.00000 -0.15050 -1.88838 D3 2.08173 0.01475 -0.07428 0.00000 -0.07287 2.00886 D4 -0.20591 0.00052 0.08682 0.00000 0.08570 -0.12021 D5 2.91579 -0.00010 0.09796 0.00000 0.09544 3.01123 D6 -0.12028 0.00037 0.09167 0.00000 0.09068 -0.02960 D7 2.17935 -0.01182 0.08253 0.00000 0.08191 2.26125 D8 -2.19057 0.00797 0.11139 0.00000 0.11104 -2.07953 D9 0.00380 -0.00095 -0.04442 0.00000 -0.04769 -0.04389 D10 -3.08340 -0.00347 -0.03807 0.00000 -0.04179 -3.12519 D11 0.13853 -0.00485 -0.03218 0.00000 -0.03564 0.10289 D12 -3.07636 -0.00121 -0.04517 0.00000 -0.04751 -3.12387 D13 -2.97467 -0.00412 -0.04808 0.00000 -0.04952 -3.02419 D14 0.09362 -0.00048 -0.06106 0.00000 -0.06139 0.03224 Item Value Threshold Converged? Maximum Force 0.141474 0.000450 NO RMS Force 0.034905 0.000300 NO Maximum Displacement 0.443272 0.001800 NO RMS Displacement 0.119934 0.001200 NO Predicted change in Energy=-1.725542D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.322108 4.042901 -1.429359 2 8 0 -3.555901 2.097283 -0.901304 3 6 0 -2.084064 2.720188 -1.012534 4 6 0 -3.742403 4.247668 -1.446716 5 6 0 -4.388204 3.117204 -1.217003 6 1 0 -1.692098 2.419953 -0.084316 7 1 0 -1.614787 2.100568 -1.801702 8 1 0 -5.345880 2.797978 -1.152118 9 1 0 -3.959099 5.266198 -1.630809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.363582 0.000000 3 C 1.407117 1.602088 0.000000 4 C 1.435084 2.226300 2.296039 0.000000 5 C 2.273931 1.353748 2.347017 1.322034 0.000000 6 H 2.200003 2.060424 1.051364 3.066011 3.006347 7 H 2.100381 2.139778 1.107671 3.043485 3.011190 8 H 3.281751 1.938532 3.265727 2.181634 1.011562 9 H 2.053479 3.276702 3.221830 1.057475 2.230144 6 7 8 9 6 H 0.000000 7 H 1.748542 0.000000 8 H 3.825340 3.850895 0.000000 9 H 3.953738 3.942869 2.871310 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 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 8 0 -0.653412 1.025033 0.030438 2 8 0 0.114526 -1.210044 -0.004515 3 6 0 -1.186516 -0.275623 -0.033387 4 6 0 0.776384 0.915493 -0.025687 5 6 0 1.158510 -0.348903 0.029620 6 1 0 -1.694812 -0.701790 -0.849098 7 1 0 -1.717713 -0.566518 0.894053 8 1 0 2.023274 -0.873712 0.033796 9 1 0 1.210066 1.876307 -0.109407 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8390736 8.0807391 4.3367617 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.0148275201 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise2\Oxygenreactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994103 -0.002906 0.003938 0.108325 Ang= -12.45 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.936864 0.000284 -0.007928 -0.349603 Ang= 40.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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. SCF Done: E(RPM6) = -0.677627262318E-01 A.U. after 12 cycles NFock= 11 Conv=0.79D-08 -V/T= 0.9956 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001678904 0.006316108 0.008340628 2 8 0.059742410 -0.004916349 -0.000352372 3 6 -0.050485972 -0.048892699 -0.021749146 4 6 0.025084602 0.027773878 -0.006228192 5 6 0.001756532 -0.005785352 0.005960310 6 1 0.008015163 0.016288983 0.022380573 7 1 -0.001727549 0.009075558 -0.004039646 8 1 -0.038554463 -0.004600249 -0.001095517 9 1 -0.002151818 0.004740122 -0.003216638 ------------------------------------------------------------------- Cartesian Forces: Max 0.059742410 RMS 0.022033617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037882111 RMS 0.013416872 Search for a local minimum. Step number 10 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 10 ITU= 0 -1 0 -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00275 -0.00085 0.00281 0.00569 0.01470 Eigenvalues --- 0.02162 0.02685 0.04011 0.04797 0.05503 Eigenvalues --- 0.06987 0.10015 0.11365 0.13344 0.13910 Eigenvalues --- 0.18062 0.25763 0.31926 0.34705 0.59216 Eigenvalues --- 3.02768 RFO step: Lambda=-3.08828533D-02 EMin=-2.75099874D-03 Quartic linear search produced a step of -0.00361. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.738 Iteration 1 RMS(Cart)= 0.08731906 RMS(Int)= 0.04512563 Iteration 2 RMS(Cart)= 0.03283410 RMS(Int)= 0.00694345 Iteration 3 RMS(Cart)= 0.00129067 RMS(Int)= 0.00680538 Iteration 4 RMS(Cart)= 0.00000926 RMS(Int)= 0.00680538 Iteration 5 RMS(Cart)= 0.00000018 RMS(Int)= 0.00680538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65907 0.00688 -0.00068 -0.00180 -0.00289 2.65617 R2 2.71192 -0.00957 0.00035 0.24616 0.24451 2.95642 R3 3.02751 -0.03785 0.00047 -0.22103 -0.21914 2.80837 R4 2.55821 0.02871 0.00045 0.05837 0.06023 2.61844 R5 1.98679 0.01810 0.00013 -0.02507 -0.02493 1.96186 R6 2.09320 -0.00293 -0.00111 0.09222 0.09111 2.18430 R7 2.49828 0.03147 0.00001 -0.07465 -0.07490 2.42339 R8 1.99834 0.00557 -0.00005 0.01712 0.01707 2.01541 R9 1.91158 0.03788 0.00002 0.05894 0.05896 1.97053 A1 1.88088 0.00344 0.00006 -0.04649 -0.05663 1.82425 A2 1.82938 0.00042 -0.00017 0.03318 0.02914 1.85852 A3 1.80353 0.01294 0.00017 0.07084 0.06643 1.86996 A4 2.20562 -0.02058 -0.00008 -0.37032 -0.37890 1.82672 A5 1.96758 -0.00601 -0.00011 0.02797 0.02378 1.99136 A6 1.74181 0.00489 -0.00001 0.17027 0.17442 1.91623 A7 1.79383 0.00184 0.00003 0.05160 0.04632 1.84014 A8 1.88737 0.01319 0.00006 0.14964 0.12796 2.01533 A9 1.93836 -0.00859 0.00008 -0.06302 -0.07096 1.86741 A10 1.92021 0.00528 -0.00006 0.04466 0.04686 1.96707 A11 2.42455 0.00331 -0.00002 0.01936 0.02129 2.44584 A12 1.96538 -0.00803 -0.00013 0.03515 0.03043 1.99581 A13 1.90641 0.01211 0.00002 0.06709 0.06932 1.97573 A14 2.40903 -0.00402 0.00011 -0.10140 -0.09877 2.31025 D1 0.08499 -0.00107 -0.00025 -0.18067 -0.18585 -0.10086 D2 -1.88838 -0.00766 -0.00034 -0.26575 -0.24665 -2.13503 D3 2.00886 0.00552 -0.00018 -0.07171 -0.07999 1.92887 D4 -0.12021 0.00222 0.00021 0.25170 0.24773 0.12752 D5 3.01123 0.00256 0.00024 0.32522 0.32248 -2.94948 D6 -0.02960 0.00193 0.00022 0.06725 0.07821 0.04862 D7 2.26125 -0.01312 0.00019 -0.23592 -0.23847 2.02279 D8 -2.07953 0.00290 0.00026 -0.01007 0.00066 -2.07887 D9 -0.04389 -0.00060 -0.00009 0.07509 0.08433 0.04045 D10 -3.12519 -0.00130 -0.00008 0.06907 0.07365 -3.05154 D11 0.10289 -0.00103 -0.00006 -0.20584 -0.20620 -0.10331 D12 -3.12387 0.00071 -0.00010 -0.18571 -0.18275 2.97656 D13 -3.02419 -0.00149 -0.00011 -0.31088 -0.31376 2.94524 D14 0.03224 0.00025 -0.00014 -0.29075 -0.29031 -0.25807 Item Value Threshold Converged? Maximum Force 0.037882 0.000450 NO RMS Force 0.013417 0.000300 NO Maximum Displacement 0.424151 0.001800 NO RMS Displacement 0.110543 0.001200 NO Predicted change in Energy=-2.355189D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.252671 4.017095 -1.204908 2 8 0 -3.505879 2.069439 -0.977697 3 6 0 -2.129804 2.628977 -1.021310 4 6 0 -3.784428 4.250051 -1.421753 5 6 0 -4.368981 3.130462 -1.199559 6 1 0 -1.678723 2.525711 -0.091978 7 1 0 -1.603024 2.082451 -1.893019 8 1 0 -5.374065 2.868889 -1.106081 9 1 0 -4.006971 5.236866 -1.759556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.327126 0.000000 3 C 1.405587 1.486125 0.000000 4 C 1.564472 2.242732 2.350748 0.000000 5 C 2.294540 1.385618 2.301559 1.282401 0.000000 6 H 1.947371 2.081149 1.038169 3.029133 2.971523 7 H 2.153691 2.111597 1.155883 3.111126 3.038048 8 H 3.327347 2.036104 3.254223 2.129366 1.042761 9 H 2.207497 3.300756 3.296945 1.066508 2.209431 6 7 8 9 6 H 0.000000 7 H 1.856329 0.000000 8 H 3.847301 3.931730 0.000000 9 H 3.943591 3.968262 2.811279 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 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 8 0 -0.558575 1.095668 -0.054142 2 8 0 -0.104102 -1.186007 -0.000021 3 6 0 -1.181335 -0.162377 0.017741 4 6 0 0.971445 0.781679 0.035416 5 6 0 1.096011 -0.493615 -0.016177 6 1 0 -1.742821 -0.227807 -0.853034 7 1 0 -1.763406 -0.345410 0.999452 8 1 0 1.927470 -1.114993 -0.115750 9 1 0 1.563450 1.656805 0.180755 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7412061 8.0978291 4.3372862 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 116.8435427416 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise2\Oxygenreactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997335 -0.006736 -0.000313 0.072639 Ang= -8.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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. SCF Done: E(RPM6) = -0.650193862635E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 0.9957 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.063409557 0.029217827 -0.024101652 2 8 0.011618010 -0.004359722 0.004432843 3 6 -0.004272942 -0.022680862 -0.032108455 4 6 0.094610698 0.064742526 -0.009718209 5 6 -0.026190541 -0.059408435 0.012388935 6 1 0.013306270 -0.012786150 0.028947363 7 1 -0.012737759 0.015267879 0.015971581 8 1 -0.019255594 -0.010131603 -0.000400736 9 1 0.006331414 0.000138541 0.004588330 ------------------------------------------------------------------- Cartesian Forces: Max 0.094610698 RMS 0.031717687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.083046454 RMS 0.019611579 Search for a local minimum. Step number 11 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 11 10 DE= 2.74D-03 DEPred=-2.36D-02 R=-1.16D-01 Trust test=-1.16D-01 RLast= 9.78D-01 DXMaxT set to 3.00D-01 ITU= -1 0 -1 0 -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.54025. Iteration 1 RMS(Cart)= 0.06093718 RMS(Int)= 0.00468452 Iteration 2 RMS(Cart)= 0.00460746 RMS(Int)= 0.00164244 Iteration 3 RMS(Cart)= 0.00001502 RMS(Int)= 0.00164239 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00164239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65617 0.02547 0.00156 0.00000 0.00172 2.65789 R2 2.95642 -0.06055 -0.13209 0.00000 -0.13174 2.82468 R3 2.80837 -0.00567 0.11839 0.00000 0.11812 2.92649 R4 2.61844 0.00379 -0.03254 0.00000 -0.03284 2.58560 R5 1.96186 0.03297 0.01347 0.00000 0.01347 1.97533 R6 2.18430 -0.02507 -0.04922 0.00000 -0.04922 2.13508 R7 2.42339 0.08305 0.04046 0.00000 0.04053 2.46392 R8 2.01541 -0.00265 -0.00922 0.00000 -0.00922 2.00619 R9 1.97053 0.02107 -0.03185 0.00000 -0.03185 1.93868 A1 1.82425 0.01165 0.03060 0.00000 0.03331 1.85755 A2 1.85852 -0.00514 -0.01574 0.00000 -0.01459 1.84393 A3 1.86996 0.00699 -0.03589 0.00000 -0.03493 1.83503 A4 1.82672 0.00906 0.20470 0.00000 0.20691 2.03363 A5 1.99136 -0.00788 -0.01284 0.00000 -0.01141 1.97995 A6 1.91623 -0.00539 -0.09423 0.00000 -0.09507 1.82116 A7 1.84014 -0.00228 -0.02502 0.00000 -0.02409 1.81606 A8 2.01533 -0.00017 -0.06913 0.00000 -0.06369 1.95164 A9 1.86741 -0.00268 0.03833 0.00000 0.04035 1.90776 A10 1.96707 -0.00515 -0.02532 0.00000 -0.02586 1.94121 A11 2.44584 0.00783 -0.01150 0.00000 -0.01201 2.43383 A12 1.99581 -0.01044 -0.01644 0.00000 -0.01533 1.98048 A13 1.97573 0.00081 -0.03745 0.00000 -0.03797 1.93776 A14 2.31025 0.00968 0.05336 0.00000 0.05275 2.36300 D1 -0.10086 0.00161 0.10041 0.00000 0.10159 0.00073 D2 -2.13503 0.00031 0.13325 0.00000 0.12948 -2.00555 D3 1.92887 -0.00109 0.04321 0.00000 0.04490 1.97377 D4 0.12752 -0.00335 -0.13384 0.00000 -0.13279 -0.00527 D5 -2.94948 -0.00374 -0.17422 0.00000 -0.17343 -3.12291 D6 0.04862 -0.00406 -0.04225 0.00000 -0.04490 0.00371 D7 2.02279 0.00756 0.12883 0.00000 0.13004 2.15282 D8 -2.07887 0.00273 -0.00036 0.00000 -0.00326 -2.08212 D9 0.04045 0.00007 -0.04556 0.00000 -0.04796 -0.00751 D10 -3.05154 -0.00118 -0.03979 0.00000 -0.04098 -3.09253 D11 -0.10331 0.00094 0.11140 0.00000 0.11152 0.00820 D12 2.97656 0.00197 0.09873 0.00000 0.09800 3.07457 D13 2.94524 0.00043 0.16951 0.00000 0.17021 3.11545 D14 -0.25807 0.00146 0.15684 0.00000 0.15670 -0.10138 Item Value Threshold Converged? Maximum Force 0.083046 0.000450 NO RMS Force 0.019612 0.000300 NO Maximum Displacement 0.237805 0.001800 NO RMS Displacement 0.060629 0.001200 NO Predicted change in Energy=-6.546526D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.287033 4.035373 -1.330748 2 8 0 -3.532650 2.084036 -0.937137 3 6 0 -2.104100 2.676608 -1.016864 4 6 0 -3.762615 4.250447 -1.434188 5 6 0 -4.379277 3.123900 -1.209150 6 1 0 -1.683786 2.465750 -0.083310 7 1 0 -1.608321 2.087133 -1.843455 8 1 0 -5.359296 2.830438 -1.132181 9 1 0 -3.987467 5.256257 -1.688828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.348235 0.000000 3 C 1.406495 1.548630 0.000000 4 C 1.494757 2.234564 2.324177 0.000000 5 C 2.285400 1.368241 2.326687 1.303849 0.000000 6 H 2.093735 2.071961 1.045298 3.054758 2.994386 7 H 2.125830 2.127079 1.129837 3.080326 3.025793 8 H 3.306070 1.982875 3.260869 2.158014 1.025906 9 H 2.123736 3.291638 3.263923 1.061628 2.220484 6 7 8 9 6 H 0.000000 7 H 1.801987 0.000000 8 H 3.839597 3.889502 0.000000 9 H 3.958732 3.965803 2.841895 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 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 8 0 -0.584541 1.074759 -0.007511 2 8 0 -0.017269 -1.203919 -0.001721 3 6 0 -1.191345 -0.194103 -0.010191 4 6 0 0.891259 0.837611 0.001116 5 6 0 1.121613 -0.445699 0.009738 6 1 0 -1.743215 -0.445719 -0.861529 7 1 0 -1.757458 -0.423620 0.940266 8 1 0 1.958418 -1.037801 -0.030955 9 1 0 1.427571 1.753571 0.022103 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7379769 8.1310860 4.3304118 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 116.8889271145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise2\Oxygenreactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998938 -0.002909 0.000198 0.045986 Ang= -5.28 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999636 0.003877 0.000363 -0.026693 Ang= 3.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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. SCF Done: E(RPM6) = -0.738897650282E-01 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 0.9952 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.034123200 0.016260646 -0.004378051 2 8 0.040282468 -0.003484622 0.001286457 3 6 -0.032689596 -0.037546076 -0.025902941 4 6 0.060962124 0.041396794 -0.008605805 5 6 -0.010112737 -0.028677290 0.008860741 6 1 0.009529064 0.004250079 0.023445132 7 1 -0.007105919 0.012642368 0.005599101 8 1 -0.029200594 -0.006888339 -0.000459743 9 1 0.002458390 0.002046440 0.000155109 ------------------------------------------------------------------- Cartesian Forces: Max 0.060962124 RMS 0.023215441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052926925 RMS 0.014409166 Search for a local minimum. Step number 12 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 11 10 12 ITU= 0 -1 0 -1 0 -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01549 -0.00092 0.00325 0.00596 0.01744 Eigenvalues --- 0.02189 0.02706 0.03595 0.04343 0.06368 Eigenvalues --- 0.07867 0.09799 0.11189 0.13098 0.14351 Eigenvalues --- 0.19698 0.25338 0.30379 0.34116 0.60209 Eigenvalues --- 2.80819 RFO step: Lambda=-3.88468679D-02 EMin=-1.54898461D-02 Quartic linear search produced a step of -0.00093. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.305 Iteration 1 RMS(Cart)= 0.04878123 RMS(Int)= 0.00278051 Iteration 2 RMS(Cart)= 0.00240555 RMS(Int)= 0.00068409 Iteration 3 RMS(Cart)= 0.00000835 RMS(Int)= 0.00068405 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65789 0.01399 0.00000 0.01335 0.01370 2.67159 R2 2.82468 -0.03791 -0.00010 -0.11690 -0.11705 2.70764 R3 2.92649 -0.02676 0.00009 -0.12259 -0.12225 2.80423 R4 2.58560 0.01637 -0.00003 0.03367 0.03340 2.61900 R5 1.97533 0.02391 0.00001 0.03072 0.03073 2.00606 R6 2.13508 -0.01381 -0.00004 -0.04110 -0.04114 2.09394 R7 2.46392 0.05293 0.00003 -0.05228 -0.05261 2.41130 R8 2.00619 0.00138 -0.00001 0.01267 0.01266 2.01884 R9 1.93868 0.02983 -0.00003 0.11554 0.11551 2.05419 A1 1.85755 0.00594 0.00002 0.04513 0.04549 1.90305 A2 1.84393 -0.00344 -0.00001 0.01397 0.01380 1.85773 A3 1.83503 0.01153 -0.00003 -0.03488 -0.03507 1.79996 A4 2.03363 -0.00920 0.00016 0.00050 -0.00061 2.03302 A5 1.97995 -0.00729 -0.00001 -0.05953 -0.05934 1.92060 A6 1.82116 0.00106 -0.00007 -0.04315 -0.04389 1.77727 A7 1.81606 -0.00037 -0.00002 0.04384 0.04272 1.85878 A8 1.95164 0.00668 -0.00006 0.08949 0.08965 2.04129 A9 1.90776 -0.00499 0.00003 -0.01621 -0.01671 1.89105 A10 1.94121 -0.00037 -0.00002 0.03156 0.03163 1.97284 A11 2.43383 0.00535 -0.00001 -0.01461 -0.01453 2.41929 A12 1.98048 -0.00904 -0.00001 -0.00840 -0.00897 1.97150 A13 1.93776 0.00674 -0.00003 0.10539 0.10568 2.04344 A14 2.36300 0.00236 0.00004 -0.09616 -0.09591 2.26709 D1 0.00073 0.00008 0.00008 -0.00513 -0.00500 -0.00427 D2 -2.00555 -0.00415 0.00011 0.07158 0.07140 -1.93415 D3 1.97377 0.00292 0.00003 -0.00189 -0.00060 1.97318 D4 -0.00527 -0.00001 -0.00011 -0.02198 -0.02230 -0.02757 D5 -3.12291 0.00003 -0.00014 -0.04465 -0.04618 3.11410 D6 0.00371 -0.00003 -0.00003 0.02900 0.02826 0.03197 D7 2.15282 -0.00446 0.00010 -0.00840 -0.00706 2.14576 D8 -2.08212 0.00326 0.00000 0.09155 0.09201 -1.99012 D9 -0.00751 0.00012 -0.00003 -0.04583 -0.04579 -0.05331 D10 -3.09253 -0.00086 -0.00003 -0.05410 -0.05602 3.13464 D11 0.00820 -0.00006 0.00009 0.04369 0.04259 0.05080 D12 3.07457 0.00125 0.00008 0.06510 0.06403 3.13859 D13 3.11545 -0.00034 0.00013 0.07721 0.07683 -3.09091 D14 -0.10138 0.00097 0.00012 0.09862 0.09826 -0.00311 Item Value Threshold Converged? Maximum Force 0.052927 0.000450 NO RMS Force 0.014409 0.000300 NO Maximum Displacement 0.127105 0.001800 NO RMS Displacement 0.049340 0.001200 NO Predicted change in Energy=-1.235146D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.334134 4.002645 -1.360684 2 8 0 -3.465389 2.090370 -0.894495 3 6 0 -2.097236 2.650964 -1.020805 4 6 0 -3.747622 4.224722 -1.436225 5 6 0 -4.340925 3.119180 -1.203928 6 1 0 -1.697375 2.468914 -0.054433 7 1 0 -1.618438 2.124172 -1.869951 8 1 0 -5.403345 2.891504 -1.171239 9 1 0 -4.000080 5.237470 -1.664100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.270213 0.000000 3 C 1.413747 1.483935 0.000000 4 C 1.432819 2.220042 2.317986 0.000000 5 C 2.198248 1.385916 2.299326 1.276007 0.000000 6 H 2.112839 1.993709 1.061559 3.032445 2.955088 7 H 2.073701 2.088991 1.108064 3.022226 2.974149 8 H 3.269645 2.115201 3.318260 2.142220 1.087033 9 H 2.095765 3.283661 3.274852 1.068326 2.194330 6 7 8 9 6 H 0.000000 7 H 1.849645 0.000000 8 H 3.893592 3.924604 0.000000 9 H 3.944412 3.925203 2.777700 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 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 8 0 -0.305365 1.131327 -0.002438 2 8 0 -0.309493 -1.138854 -0.013899 3 6 0 -1.207268 0.042634 -0.001680 4 6 0 1.035802 0.627141 -0.008523 5 6 0 0.985908 -0.647523 0.022073 6 1 0 -1.772564 -0.104405 -0.888092 7 1 0 -1.759944 0.008017 0.958090 8 1 0 1.791892 -1.376918 0.025923 9 1 0 1.772826 1.400017 -0.036442 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9278679 8.4955102 4.4870137 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.7204689722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise2\Oxygenreactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994127 0.002669 -0.000348 0.108190 Ang= 12.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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. SCF Done: E(RPM6) = -0.749876571298E-01 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 0.9951 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.010517500 0.034299166 -0.004230845 2 8 -0.002712164 -0.017739840 -0.001111956 3 6 -0.024282098 -0.024206353 -0.013785861 4 6 0.060220531 0.080735627 -0.017339019 5 6 -0.068416213 -0.076161441 0.018664337 6 1 0.014320553 0.006658012 0.014959200 7 1 0.000993348 0.004042655 0.002419532 8 1 0.005721650 -0.009430104 0.001571432 9 1 0.003636894 0.001802278 -0.001146821 ------------------------------------------------------------------- Cartesian Forces: Max 0.080735627 RMS 0.030372534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.107371363 RMS 0.019853394 Search for a local minimum. Step number 13 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 12 13 DE= -1.10D-03 DEPred=-1.24D-02 R= 8.89D-02 Trust test= 8.89D-02 RLast= 3.65D-01 DXMaxT set to 1.50D-01 ITU= -1 0 -1 0 -1 0 -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.02005 -0.00096 0.00368 0.00699 0.01594 Eigenvalues --- 0.02177 0.02657 0.03769 0.05302 0.06079 Eigenvalues --- 0.08191 0.10852 0.11952 0.13431 0.15514 Eigenvalues --- 0.25191 0.30059 0.30983 0.34417 0.61539 Eigenvalues --- 2.93250 RFO step: Lambda=-2.00579721D-02 EMin=-2.00498152D-02 I= 1 Eig= -2.00D-02 Dot1= -1.14D-04 I= 1 Stepn= -3.75D-01 RXN= 3.75D-01 EDone=F I= 2 Eig= -9.63D-04 Dot1= 3.31D-04 I= 2 Stepn= 1.88D-01 RXN= 4.19D-01 EDone=F Mixed 2 eigenvectors in step. Raw Step.Grad= 4.44D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 4.19D-01 in eigenvector direction(s). Step.Grad= 2.91D-04. Quartic linear search produced a step of -0.44592. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.05431784 RMS(Int)= 0.00286122 Iteration 2 RMS(Cart)= 0.00288747 RMS(Int)= 0.00141845 Iteration 3 RMS(Cart)= 0.00000397 RMS(Int)= 0.00141845 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00141845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67159 0.02561 -0.00611 -0.00148 -0.00831 2.66328 R2 2.70764 -0.00577 0.05219 -0.06681 -0.01467 2.69297 R3 2.80423 0.01166 0.05452 0.07685 0.13085 2.93509 R4 2.61900 0.00408 -0.01489 -0.02783 -0.04215 2.57685 R5 2.00606 0.01787 -0.01370 0.00277 -0.01093 1.99512 R6 2.09394 -0.00335 0.01835 -0.02073 -0.00238 2.09156 R7 2.41130 0.10737 0.02346 0.02893 0.05323 2.46453 R8 2.01884 0.00109 -0.00564 -0.00601 -0.01166 2.00719 R9 2.05419 -0.00357 -0.05151 -0.01856 -0.07007 1.98413 A1 1.90305 -0.00991 -0.02029 0.01863 -0.00587 1.89718 A2 1.85773 -0.00402 -0.00615 -0.01036 -0.01947 1.83826 A3 1.79996 0.02694 0.01564 -0.01868 -0.00652 1.79344 A4 2.03302 -0.01379 0.00027 0.11410 0.11499 2.14800 A5 1.92060 -0.00734 0.02646 -0.03838 -0.01256 1.90804 A6 1.77727 0.00317 0.01957 -0.07196 -0.05186 1.72541 A7 1.85878 -0.00306 -0.01905 -0.00620 -0.02380 1.83497 A8 2.04129 0.00071 -0.03998 0.00211 -0.04032 2.00097 A9 1.89105 -0.00061 0.00745 0.01428 0.02043 1.91148 A10 1.97284 -0.00373 -0.01410 -0.00979 -0.02316 1.94968 A11 2.41929 0.00434 0.00648 -0.00449 0.00273 2.42202 A12 1.97150 -0.01239 0.00400 -0.00249 0.00070 1.97221 A13 2.04344 -0.00460 -0.04713 0.01038 -0.03631 2.00713 A14 2.26709 0.01703 0.04277 -0.00774 0.03543 2.30253 D1 -0.00427 0.00082 0.00223 0.14724 0.14803 0.14375 D2 -1.93415 -0.01367 -0.03184 0.19536 0.16459 -1.76955 D3 1.97318 0.00771 0.00027 0.11510 0.11296 2.08613 D4 -0.02757 -0.00026 0.00994 -0.11985 -0.11124 -0.13881 D5 3.11410 0.00034 0.02059 -0.13053 -0.11112 3.00298 D6 0.03197 0.00004 -0.01260 -0.12630 -0.13870 -0.10673 D7 2.14576 -0.00343 0.00315 -0.03706 -0.03627 2.10949 D8 -1.99012 -0.00243 -0.04103 -0.07264 -0.11282 -2.10294 D9 -0.05331 0.00100 0.02042 0.06125 0.08084 0.02753 D10 3.13464 -0.00041 0.02498 0.05864 0.08302 -3.06553 D11 0.05080 0.00006 -0.01899 0.03390 0.01397 0.06476 D12 3.13859 0.00079 -0.02855 0.03756 0.00864 -3.13596 D13 -3.09091 -0.00078 -0.03426 0.04876 0.01380 -3.07711 D14 -0.00311 -0.00004 -0.04382 0.05243 0.00847 0.00536 Item Value Threshold Converged? Maximum Force 0.107371 0.000450 NO RMS Force 0.019853 0.000300 NO Maximum Displacement 0.175762 0.001800 NO RMS Displacement 0.054033 0.001200 NO Predicted change in Energy=-4.195282D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.333521 4.004953 -1.453693 2 8 0 -3.507626 2.073070 -0.949076 3 6 0 -2.082980 2.687693 -1.019736 4 6 0 -3.740600 4.230260 -1.441265 5 6 0 -4.359470 3.108175 -1.198791 6 1 0 -1.756935 2.455129 -0.042872 7 1 0 -1.566809 2.129133 -1.823847 8 1 0 -5.379483 2.873058 -1.116939 9 1 0 -3.977121 5.248470 -1.629639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.316318 0.000000 3 C 1.409348 1.553181 0.000000 4 C 1.425058 2.224858 2.303237 0.000000 5 C 2.230170 1.363612 2.321912 1.304174 0.000000 6 H 2.173665 2.008008 1.055772 3.006912 2.921610 7 H 2.059991 2.129586 1.106805 3.047371 3.024596 8 H 3.266876 2.042549 3.303141 2.152470 1.049956 9 H 2.068505 3.281273 3.243043 1.062157 2.216457 6 7 8 9 6 H 0.000000 7 H 1.820520 0.000000 8 H 3.801466 3.948371 0.000000 9 H 3.905100 3.946845 2.805720 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 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 8 0 -0.444163 1.103299 0.042471 2 8 0 -0.137417 -1.192578 0.028858 3 6 0 -1.212355 -0.074444 -0.052724 4 6 0 0.936039 0.755393 -0.026764 5 6 0 1.060976 -0.542128 0.014454 6 1 0 -1.694848 -0.377300 -0.941619 7 1 0 -1.820195 -0.190396 0.864938 8 1 0 1.904636 -1.166739 -0.008001 9 1 0 1.555091 1.615739 -0.095745 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7760927 8.3968681 4.4220099 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.3987910872 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise2\Oxygenreactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998072 0.002111 0.002812 -0.061965 Ang= 7.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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. SCF Done: E(RPM6) = -0.747522982762E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9951 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.009677796 0.020516269 0.004299582 2 8 0.031807358 -0.010197619 0.000273687 3 6 -0.041924766 -0.039013406 -0.021996429 4 6 0.035387990 0.047266766 -0.009720969 5 6 -0.033136858 -0.031171542 0.009627520 6 1 0.012239241 0.013009277 0.018134141 7 1 -0.000142909 0.004334132 0.001273129 8 1 -0.014043837 -0.008106581 0.000330378 9 1 0.000135985 0.003362704 -0.002221040 ------------------------------------------------------------------- Cartesian Forces: Max 0.047266766 RMS 0.021172484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061531625 RMS 0.013342294 Search for a local minimum. Step number 14 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 12 14 13 ITU= 0 -1 0 -1 0 -1 0 -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.52848. Iteration 1 RMS(Cart)= 0.02846067 RMS(Int)= 0.00077542 Iteration 2 RMS(Cart)= 0.00080361 RMS(Int)= 0.00035261 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00035261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66328 0.01575 0.00439 0.00000 0.00454 2.66782 R2 2.69297 -0.00263 0.00775 0.00000 0.00776 2.70073 R3 2.93509 -0.01679 -0.06915 0.00000 -0.06906 2.86602 R4 2.57685 0.01792 0.02227 0.00000 0.02216 2.59902 R5 1.99512 0.01769 0.00578 0.00000 0.00578 2.00090 R6 2.09156 -0.00318 0.00126 0.00000 0.00126 2.09282 R7 2.46453 0.06153 -0.02813 0.00000 -0.02829 2.43624 R8 2.00719 0.00359 0.00616 0.00000 0.00616 2.01335 R9 1.98413 0.01548 0.03703 0.00000 0.03703 2.02116 A1 1.89718 -0.00432 0.00310 0.00000 0.00413 1.90131 A2 1.83826 -0.00038 0.01029 0.00000 0.01104 1.84929 A3 1.79344 0.01926 0.00344 0.00000 0.00432 1.79776 A4 2.14800 -0.01871 -0.06077 0.00000 -0.06079 2.08721 A5 1.90804 -0.00364 0.00664 0.00000 0.00678 1.91482 A6 1.72541 0.00587 0.02741 0.00000 0.02732 1.75274 A7 1.83497 -0.00100 0.01258 0.00000 0.01237 1.84735 A8 2.00097 0.00522 0.02131 0.00000 0.02190 2.02286 A9 1.91148 -0.00477 -0.01080 0.00000 -0.01042 1.90107 A10 1.94968 0.00136 0.01224 0.00000 0.01205 1.96173 A11 2.42202 0.00341 -0.00144 0.00000 -0.00163 2.42039 A12 1.97221 -0.00961 -0.00037 0.00000 -0.00010 1.97210 A13 2.00713 0.00040 0.01919 0.00000 0.01904 2.02617 A14 2.30253 0.00920 -0.01872 0.00000 -0.01885 2.28367 D1 0.14375 0.00002 -0.07823 0.00000 -0.07789 0.06587 D2 -1.76955 -0.01354 -0.08698 0.00000 -0.08727 -1.85683 D3 2.08613 0.00646 -0.05969 0.00000 -0.05923 2.02690 D4 -0.13881 0.00135 0.05879 0.00000 0.05915 -0.07966 D5 3.00298 0.00237 0.05872 0.00000 0.05918 3.06216 D6 -0.10673 0.00165 0.07330 0.00000 0.07335 -0.03338 D7 2.10949 -0.00932 0.01917 0.00000 0.01960 2.12909 D8 -2.10294 -0.00167 0.05962 0.00000 0.05938 -2.04355 D9 0.02753 -0.00211 -0.04272 0.00000 -0.04253 -0.01500 D10 -3.06553 -0.00220 -0.04387 0.00000 -0.04352 -3.10904 D11 0.06476 0.00145 -0.00738 0.00000 -0.00702 0.05775 D12 -3.13596 0.00108 -0.00457 0.00000 -0.00435 -3.14030 D13 -3.07711 0.00001 -0.00729 0.00000 -0.00706 -3.08416 D14 0.00536 -0.00036 -0.00448 0.00000 -0.00439 0.00097 Item Value Threshold Converged? Maximum Force 0.061532 0.000450 NO RMS Force 0.013342 0.000300 NO Maximum Displacement 0.092374 0.001800 NO RMS Displacement 0.028512 0.001200 NO Predicted change in Energy=-1.165580D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.333419 4.004430 -1.404811 2 8 0 -3.485360 2.082205 -0.920162 3 6 0 -2.090018 2.667980 -1.020499 4 6 0 -3.744646 4.227607 -1.438666 5 6 0 -4.349809 3.114198 -1.201729 6 1 0 -1.725286 2.461761 -0.048097 7 1 0 -1.593269 2.125755 -1.848583 8 1 0 -5.392551 2.882990 -1.145432 9 1 0 -3.990187 5.243015 -1.647880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.292772 0.000000 3 C 1.411750 1.516634 0.000000 4 C 1.429166 2.222347 2.311946 0.000000 5 C 2.213501 1.375341 2.310543 1.289202 0.000000 6 H 2.142504 2.000605 1.058830 3.021540 2.940181 7 H 2.067408 2.108050 1.107470 3.035497 2.998993 8 H 3.268516 2.080716 3.311882 2.146992 1.069550 9 H 2.082800 3.282551 3.261143 1.065417 2.204595 6 7 8 9 6 H 0.000000 7 H 1.836322 0.000000 8 H 3.851027 3.937305 0.000000 9 H 3.927398 3.937361 2.790842 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 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 8 0 -0.359684 1.124392 0.018455 2 8 0 -0.241051 -1.165276 0.006216 3 6 0 -1.211719 -0.000388 -0.025682 4 6 0 0.997993 0.679460 -0.017085 5 6 0 1.016753 -0.609103 0.018897 6 1 0 -1.743785 -0.218655 -0.914719 7 1 0 -1.793289 -0.065560 0.914541 8 1 0 1.835470 -1.297267 0.010452 9 1 0 1.689325 1.488740 -0.064419 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8023399 8.4970346 4.4539529 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.5583596918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise2\Oxygenreactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999704 0.001141 0.001380 -0.024256 Ang= 2.79 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999286 -0.000987 -0.001419 0.037737 Ang= -4.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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. SCF Done: E(RPM6) = -0.762334585554E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 0.9950 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.009949764 0.027650900 -0.000188741 2 8 0.014692691 -0.013420726 -0.000849135 3 6 -0.034101982 -0.031593529 -0.017177189 4 6 0.048432447 0.064076224 -0.013742621 5 6 -0.051441805 -0.054416356 0.014619021 6 1 0.013392697 0.009774692 0.016338018 7 1 0.000335836 0.004215330 0.001954262 8 1 -0.003301668 -0.008791855 0.000769299 9 1 0.002042019 0.002505321 -0.001722916 ------------------------------------------------------------------- Cartesian Forces: Max 0.064076224 RMS 0.024976770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.084905724 RMS 0.016183794 Search for a local minimum. Step number 15 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 12 14 13 15 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00116 0.00292 0.00535 0.01604 0.02183 Eigenvalues --- 0.02629 0.03461 0.04157 0.05433 0.06709 Eigenvalues --- 0.09877 0.11038 0.13343 0.13663 0.19791 Eigenvalues --- 0.24772 0.29476 0.32460 0.34417 0.62795 Eigenvalues --- 2.82124 RFO step: Lambda=-1.25741523D-02 EMin=-1.16250925D-03 Quartic linear search produced a step of 0.00043. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.332 Iteration 1 RMS(Cart)= 0.04947049 RMS(Int)= 0.00288152 Iteration 2 RMS(Cart)= 0.00298736 RMS(Int)= 0.00132749 Iteration 3 RMS(Cart)= 0.00000340 RMS(Int)= 0.00132749 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00132749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66782 0.02075 0.00000 -0.00164 -0.00167 2.66616 R2 2.70073 -0.00468 0.00000 -0.02775 -0.02727 2.67347 R3 2.86602 -0.00319 0.00003 -0.01839 -0.01880 2.84722 R4 2.59902 0.01030 -0.00001 -0.02214 -0.02241 2.57661 R5 2.00090 0.01771 0.00000 0.00381 0.00381 2.00471 R6 2.09282 -0.00337 0.00000 -0.00225 -0.00225 2.09056 R7 2.43624 0.08491 0.00001 0.00680 0.00710 2.44334 R8 2.01335 0.00226 0.00000 0.00128 0.00127 2.01462 R9 2.02116 0.00516 -0.00001 -0.00368 -0.00369 2.01746 A1 1.90131 -0.00755 0.00000 -0.02453 -0.02653 1.87478 A2 1.84929 -0.00220 0.00000 -0.02149 -0.02473 1.82456 A3 1.79776 0.02338 0.00000 0.02474 0.02273 1.82049 A4 2.08721 -0.01616 0.00002 -0.08737 -0.08887 1.99834 A5 1.91482 -0.00566 0.00000 -0.02229 -0.02292 1.89190 A6 1.75274 0.00443 -0.00001 0.09212 0.09418 1.84692 A7 1.84735 -0.00210 0.00000 -0.01308 -0.01327 1.83408 A8 2.02286 0.00285 -0.00001 0.02973 0.02669 2.04955 A9 1.90107 -0.00264 0.00000 0.00671 0.00579 1.90685 A10 1.96173 -0.00134 0.00000 -0.00068 -0.00029 1.96145 A11 2.42039 0.00398 0.00000 -0.00603 -0.00562 2.41477 A12 1.97210 -0.01099 0.00000 0.01036 0.00873 1.98083 A13 2.02617 -0.00235 -0.00001 0.00202 0.00273 2.02890 A14 2.28367 0.01336 0.00001 -0.01130 -0.01061 2.27307 D1 0.06587 0.00043 0.00003 0.10102 0.10136 0.16722 D2 -1.85683 -0.01383 0.00003 0.00977 0.01387 -1.84296 D3 2.02690 0.00708 0.00002 0.08928 0.08784 2.11474 D4 -0.07966 0.00054 -0.00002 -0.03668 -0.03575 -0.11541 D5 3.06216 0.00131 -0.00002 -0.02308 -0.02275 3.03941 D6 -0.03338 0.00066 -0.00003 -0.12926 -0.12964 -0.16302 D7 2.12909 -0.00642 -0.00001 -0.17844 -0.17795 1.95114 D8 -2.04355 -0.00211 -0.00002 -0.10989 -0.10841 -2.15197 D9 -0.01500 -0.00055 0.00002 0.11714 0.11651 0.10150 D10 -3.10904 -0.00130 0.00002 0.09673 0.09589 -3.01315 D11 0.05775 0.00068 0.00000 -0.05362 -0.05442 0.00333 D12 -3.14030 0.00085 0.00000 -0.02877 -0.02961 3.11327 D13 -3.08416 -0.00039 0.00000 -0.07266 -0.07251 3.12651 D14 0.00097 -0.00022 0.00000 -0.04781 -0.04770 -0.04673 Item Value Threshold Converged? Maximum Force 0.084906 0.000450 NO RMS Force 0.016184 0.000300 NO Maximum Displacement 0.181704 0.001800 NO RMS Displacement 0.049915 0.001200 NO Predicted change in Energy=-4.240941D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.330281 3.987881 -1.427789 2 8 0 -3.499785 2.045157 -1.016316 3 6 0 -2.121116 2.652886 -1.022091 4 6 0 -3.726371 4.216827 -1.427270 5 6 0 -4.340990 3.103137 -1.195581 6 1 0 -1.753904 2.546269 -0.032554 7 1 0 -1.576902 2.124445 -1.827345 8 1 0 -5.384365 2.898210 -1.100022 9 1 0 -3.970831 5.235130 -1.626893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.304610 0.000000 3 C 1.410869 1.506684 0.000000 4 C 1.414737 2.221796 2.277482 0.000000 5 C 2.208991 1.363482 2.271710 1.292959 0.000000 6 H 2.087376 2.065672 1.060847 2.937111 2.890631 7 H 2.049297 2.088428 1.106278 3.026274 2.999524 8 H 3.259178 2.070351 3.273386 2.143546 1.067595 9 H 2.070429 3.281862 3.233452 1.066092 2.206455 6 7 8 9 6 H 0.000000 7 H 1.852171 0.000000 8 H 3.800474 3.952782 0.000000 9 H 3.832317 3.930323 2.781523 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 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 8 0 -0.397850 1.114243 0.046683 2 8 0 -0.198384 -1.181715 0.050907 3 6 0 -1.187015 -0.050286 -0.061219 4 6 0 0.957772 0.714397 -0.015721 5 6 0 1.022180 -0.576938 -0.008694 6 1 0 -1.662539 -0.173835 -1.001436 7 1 0 -1.818627 -0.129111 0.843604 8 1 0 1.868107 -1.225548 -0.067608 9 1 0 1.625304 1.545234 -0.041465 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8344540 8.6042601 4.5032741 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.8240517599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise2\Oxygenreactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999850 -0.003144 0.002765 -0.016830 Ang= -1.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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. SCF Done: E(RPM6) = -0.786681778502E-01 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.010210026 0.027917236 -0.002117422 2 8 0.023202335 -0.016924761 0.007584853 3 6 -0.016890184 -0.031951793 -0.019679147 4 6 0.038925793 0.066243341 -0.013944204 5 6 -0.060175424 -0.043191871 0.010719960 6 1 0.007908550 0.002838777 0.015343760 7 1 0.001291492 0.001179834 0.002952307 8 1 -0.005236264 -0.008807621 0.000009368 9 1 0.000763676 0.002696858 -0.000869474 ------------------------------------------------------------------- Cartesian Forces: Max 0.066243341 RMS 0.024032911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081266599 RMS 0.015818279 Search for a local minimum. Step number 16 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 14 13 15 16 DE= -2.43D-03 DEPred=-4.24D-03 R= 5.74D-01 TightC=F SS= 1.41D+00 RLast= 3.69D-01 DXNew= 2.5227D-01 1.1076D+00 Trust test= 5.74D-01 RLast= 3.69D-01 DXMaxT set to 2.52D-01 ITU= 1 0 0 -1 0 -1 0 -1 0 -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00590 0.00403 0.00518 0.01161 0.02146 Eigenvalues --- 0.02415 0.03626 0.04848 0.05632 0.06702 Eigenvalues --- 0.10046 0.12262 0.13227 0.13476 0.17550 Eigenvalues --- 0.24723 0.27207 0.30863 0.37024 0.64640 Eigenvalues --- 2.29773 RFO step: Lambda=-1.29877742D-02 EMin=-5.89586453D-03 Quartic linear search produced a step of 0.01583. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.417 Iteration 1 RMS(Cart)= 0.05588805 RMS(Int)= 0.00391102 Iteration 2 RMS(Cart)= 0.00408974 RMS(Int)= 0.00154801 Iteration 3 RMS(Cart)= 0.00000996 RMS(Int)= 0.00154797 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00154797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66616 0.02898 -0.00003 0.03797 0.03799 2.70414 R2 2.67347 0.00602 -0.00043 -0.07202 -0.07219 2.60128 R3 2.84722 -0.00184 -0.00030 -0.02865 -0.02925 2.81797 R4 2.57661 0.02397 -0.00035 0.01117 0.01065 2.58726 R5 2.00471 0.01676 0.00006 0.04464 0.04470 2.04941 R6 2.09056 -0.00208 -0.00004 -0.02515 -0.02519 2.06537 R7 2.44334 0.08127 0.00011 0.02362 0.02394 2.46727 R8 2.01462 0.00256 0.00002 0.00751 0.00753 2.02215 R9 2.01746 0.00681 -0.00006 0.01366 0.01361 2.03107 A1 1.87478 -0.00111 -0.00042 -0.00742 -0.00913 1.86565 A2 1.82456 0.00445 -0.00039 0.01871 0.01609 1.84065 A3 1.82049 0.01568 0.00036 0.00495 0.00306 1.82355 A4 1.99834 -0.00878 -0.00141 -0.11039 -0.11404 1.88430 A5 1.89190 -0.00157 -0.00036 -0.07668 -0.07785 1.81404 A6 1.84692 -0.00119 0.00149 -0.02377 -0.02576 1.82116 A7 1.83408 -0.00061 -0.00021 0.09648 0.09557 1.92965 A8 2.04955 -0.00043 0.00042 0.12039 0.11545 2.16500 A9 1.90685 -0.00499 0.00009 0.03824 0.03746 1.94431 A10 1.96145 0.00107 0.00000 -0.00874 -0.00857 1.95287 A11 2.41477 0.00392 -0.00009 -0.02903 -0.02890 2.38587 A12 1.98083 -0.01346 0.00014 -0.03428 -0.03532 1.94551 A13 2.02890 -0.00074 0.00004 0.06447 0.06485 2.09375 A14 2.27307 0.01418 -0.00017 -0.02933 -0.02915 2.24391 D1 0.16722 -0.00120 0.00160 -0.08224 -0.07999 0.08723 D2 -1.84296 -0.00519 0.00022 -0.00191 -0.00110 -1.84405 D3 2.11474 0.00466 0.00139 -0.00214 -0.00354 2.11120 D4 -0.11541 0.00228 -0.00057 0.01999 0.01810 -0.09731 D5 3.03941 0.00244 -0.00036 -0.00708 -0.00939 3.03002 D6 -0.16302 0.00200 -0.00205 0.11372 0.11188 -0.05113 D7 1.95114 -0.00096 -0.00282 -0.02092 -0.02561 1.92553 D8 -2.15197 -0.00242 -0.00172 0.15832 0.15902 -1.99295 D9 0.10150 -0.00281 0.00184 -0.11028 -0.10745 -0.00594 D10 -3.01315 -0.00241 0.00152 -0.13924 -0.13876 3.13127 D11 0.00333 0.00138 -0.00086 0.06346 0.06195 0.06527 D12 3.11327 0.00053 -0.00047 0.09928 0.09845 -3.07146 D13 3.12651 0.00109 -0.00115 0.10166 0.09965 -3.05703 D14 -0.04673 0.00023 -0.00076 0.13749 0.13615 0.08942 Item Value Threshold Converged? Maximum Force 0.081267 0.000450 NO RMS Force 0.015818 0.000300 NO Maximum Displacement 0.165358 0.001800 NO RMS Displacement 0.055757 0.001200 NO Predicted change in Energy=-5.558479D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.335699 3.972411 -1.429032 2 8 0 -3.498996 2.039763 -0.928812 3 6 0 -2.126232 2.611695 -1.038836 4 6 0 -3.695486 4.186311 -1.420127 5 6 0 -4.349969 3.081735 -1.183020 6 1 0 -1.751855 2.609473 -0.021008 7 1 0 -1.594664 2.173390 -1.887282 8 1 0 -5.412717 2.921578 -1.172957 9 1 0 -3.938926 5.213585 -1.594786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.310542 0.000000 3 C 1.430970 1.491205 0.000000 4 C 1.376536 2.210807 2.255517 0.000000 5 C 2.216102 1.369118 2.277440 1.305625 0.000000 6 H 2.044751 2.049677 1.084499 2.867343 2.885048 7 H 1.998900 2.136118 1.092948 2.946784 2.985428 8 H 3.261573 2.121210 3.303785 2.146980 1.074794 9 H 2.034287 3.272645 3.219436 1.070075 2.209817 6 7 8 9 6 H 0.000000 7 H 1.922981 0.000000 8 H 3.850494 3.955701 0.000000 9 H 3.747193 3.850182 2.757407 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 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 8 0 -0.470833 1.084761 0.034626 2 8 0 -0.112764 -1.197723 0.008944 3 6 0 -1.180008 -0.156752 -0.023613 4 6 0 0.870870 0.781994 -0.020308 5 6 0 1.069901 -0.507957 0.012386 6 1 0 -1.614108 -0.247856 -1.013257 7 1 0 -1.759854 -0.172403 0.902708 8 1 0 2.002398 -1.041481 0.043791 9 1 0 1.475765 1.661730 -0.092595 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9358764 8.5678389 4.5227366 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.9255994039 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise2\Oxygenreactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999283 0.001068 -0.000443 -0.037855 Ang= 4.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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. SCF Done: E(RPM6) = -0.793957287062E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 0.9948 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.023943001 0.019427760 -0.001915334 2 8 0.016358535 -0.023576772 0.000705756 3 6 -0.013565194 -0.008438162 -0.000931703 4 6 0.011310007 0.062588870 -0.012797604 5 6 -0.049491270 -0.025913960 0.005880928 6 1 0.009344397 -0.005218138 0.004028425 7 1 0.001994503 -0.009696466 0.004071475 8 1 0.001331353 -0.011450077 0.003237166 9 1 -0.001225332 0.002276944 -0.002279109 ------------------------------------------------------------------- Cartesian Forces: Max 0.062588870 RMS 0.019051175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065878109 RMS 0.014157727 Search for a local minimum. Step number 17 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 13 15 16 17 DE= -7.28D-04 DEPred=-5.56D-03 R= 1.31D-01 Trust test= 1.31D-01 RLast= 4.25D-01 DXMaxT set to 2.52D-01 ITU= 0 1 0 0 -1 0 -1 0 -1 0 -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01985 0.00384 0.00503 0.01361 0.02094 Eigenvalues --- 0.02340 0.03508 0.04306 0.06520 0.06845 Eigenvalues --- 0.10103 0.11167 0.13421 0.13701 0.19082 Eigenvalues --- 0.24822 0.27469 0.31084 0.38900 0.65931 Eigenvalues --- 2.04431 RFO step: Lambda=-2.23380701D-02 EMin=-1.98531495D-02 Quartic linear search produced a step of -0.42442. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.517 Iteration 1 RMS(Cart)= 0.05053079 RMS(Int)= 0.00364246 Iteration 2 RMS(Cart)= 0.00328492 RMS(Int)= 0.00184414 Iteration 3 RMS(Cart)= 0.00000592 RMS(Int)= 0.00184413 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00184413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70414 0.02904 -0.01612 0.02452 0.00896 2.71311 R2 2.60128 0.02497 0.03064 0.04093 0.07199 2.67327 R3 2.81797 0.00011 0.01241 -0.07339 -0.06075 2.75722 R4 2.58726 0.02298 -0.00452 0.03130 0.02598 2.61324 R5 2.04941 0.00702 -0.01897 0.04022 0.02125 2.07066 R6 2.06537 0.00170 0.01069 0.00913 0.01982 2.08519 R7 2.46727 0.06588 -0.01016 0.01411 0.00346 2.47073 R8 2.02215 0.00284 -0.00319 0.00722 0.00403 2.02618 R9 2.03107 0.00042 -0.00577 0.03601 0.03024 2.06131 A1 1.86565 -0.00081 0.00387 -0.04309 -0.03912 1.82653 A2 1.84065 0.00481 -0.00683 -0.01858 -0.02689 1.81376 A3 1.82355 0.01242 -0.00130 0.05409 0.05178 1.87533 A4 1.88430 0.00143 0.04840 -0.14335 -0.09906 1.78524 A5 1.81404 0.00537 0.03304 -0.01762 0.01655 1.83060 A6 1.82116 0.00010 0.01093 0.15496 0.16970 1.99086 A7 1.92965 -0.00777 -0.04056 -0.02580 -0.06655 1.86309 A8 2.16500 -0.00758 -0.04900 -0.01798 -0.06600 2.09900 A9 1.94431 -0.01162 -0.01590 -0.00409 -0.02069 1.92362 A10 1.95287 0.00632 0.00364 0.00237 0.00639 1.95927 A11 2.38587 0.00530 0.01227 0.00178 0.01443 2.40030 A12 1.94551 -0.00479 0.01499 0.01066 0.02393 1.96944 A13 2.09375 -0.00974 -0.02752 -0.00560 -0.03217 2.06157 A14 2.24391 0.01453 0.01237 -0.00517 0.00814 2.25205 D1 0.08723 0.00067 0.03395 0.03576 0.07050 0.15774 D2 -1.84405 -0.00553 0.00047 -0.10536 -0.09951 -1.94356 D3 2.11120 -0.00076 0.00150 0.02170 0.02458 2.13578 D4 -0.09731 0.00102 -0.00768 0.01016 0.00466 -0.09264 D5 3.03002 0.00133 0.00398 0.01305 0.01860 3.04863 D6 -0.05113 -0.00027 -0.04749 -0.06512 -0.11359 -0.16472 D7 1.92553 0.00619 0.01087 -0.14170 -0.12457 1.80096 D8 -1.99295 -0.00940 -0.06749 -0.06117 -0.12782 -2.12076 D9 -0.00594 0.00029 0.04560 0.07217 0.11817 0.11223 D10 3.13127 0.00007 0.05889 0.04780 0.10756 -3.04436 D11 0.06527 -0.00058 -0.02629 -0.05222 -0.07931 -0.01403 D12 -3.07146 -0.00025 -0.04178 -0.02522 -0.06714 -3.13860 D13 -3.05703 -0.00094 -0.04229 -0.05611 -0.09816 3.12800 D14 0.08942 -0.00062 -0.05779 -0.02911 -0.08599 0.00344 Item Value Threshold Converged? Maximum Force 0.065878 0.000450 NO RMS Force 0.014158 0.000300 NO Maximum Displacement 0.191558 0.001800 NO RMS Displacement 0.050593 0.001200 NO Predicted change in Energy=-6.602286D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.306336 3.973978 -1.405679 2 8 0 -3.498888 2.003399 -1.030180 3 6 0 -2.166096 2.597094 -1.023846 4 6 0 -3.702332 4.202719 -1.413604 5 6 0 -4.344444 3.085713 -1.191276 6 1 0 -1.716775 2.675993 -0.027580 7 1 0 -1.605645 2.129169 -1.851199 8 1 0 -5.419677 2.910923 -1.135069 9 1 0 -3.944353 5.230952 -1.597427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.333744 0.000000 3 C 1.435714 1.459057 0.000000 4 C 1.414634 2.241743 2.256095 0.000000 5 C 2.233577 1.382867 2.238746 1.307455 0.000000 6 H 1.982802 2.152560 1.095746 2.862585 2.902878 7 H 2.023061 2.067428 1.103436 2.981140 2.975147 8 H 3.300939 2.126977 3.270573 2.166931 1.090796 9 H 2.073608 3.307160 3.229304 1.072207 2.219703 6 7 8 9 6 H 0.000000 7 H 1.907079 0.000000 8 H 3.872106 3.958639 0.000000 9 H 3.735551 3.892945 2.787990 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 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 8 0 -0.456981 1.110891 0.050472 2 8 0 -0.161827 -1.204107 0.045138 3 6 0 -1.154478 -0.139519 -0.055583 4 6 0 0.912872 0.762536 -0.007323 5 6 0 1.048247 -0.537838 -0.019128 6 1 0 -1.626428 -0.060393 -1.041312 7 1 0 -1.774944 -0.196122 0.855125 8 1 0 1.961517 -1.133112 -0.056868 9 1 0 1.550473 1.624276 -0.029616 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8928120 8.4577747 4.4848094 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.6211885726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise2\Oxygenreactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999856 -0.006338 0.000562 0.015703 Ang= -1.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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. SCF Done: E(RPM6) = -0.805846799331E-01 A.U. after 13 cycles NFock= 12 Conv=0.25D-08 -V/T= 0.9947 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.010387827 0.019894656 -0.005127887 2 8 0.005546704 -0.007482597 0.009195180 3 6 0.016979575 -0.006764112 -0.008701624 4 6 0.031664220 0.051152643 -0.010830769 5 6 -0.053655144 -0.028252194 0.005536154 6 1 -0.001710953 -0.013649432 0.004066750 7 1 0.002256306 -0.005757163 0.005412488 8 1 0.008926894 -0.008540554 0.000889798 9 1 0.000380224 -0.000601247 -0.000440091 ------------------------------------------------------------------- Cartesian Forces: Max 0.053655144 RMS 0.018239904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055193425 RMS 0.011895850 Search for a local minimum. Step number 18 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 18 DE= -1.19D-03 DEPred=-6.60D-03 R= 1.80D-01 Trust test= 1.80D-01 RLast= 4.25D-01 DXMaxT set to 2.52D-01 ITU= 0 0 1 0 0 -1 0 -1 0 -1 0 -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -3.60196 0.00405 0.00512 0.01304 0.02141 Eigenvalues --- 0.02290 0.03530 0.04401 0.05183 0.06690 Eigenvalues --- 0.09127 0.11455 0.13288 0.13641 0.17944 Eigenvalues --- 0.19478 0.26505 0.29994 0.38756 0.40089 Eigenvalues --- 0.75558 RFO step: Lambda=-3.60314764D+00 EMin=-3.60195568D+00 I= 1 Eig= -3.60D+00 Dot1= 3.93D-02 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.93D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.28D-02. Quartic linear search produced a step of -0.38962. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.07299484 RMS(Int)= 0.04259560 Iteration 2 RMS(Cart)= 0.03843205 RMS(Int)= 0.00753073 Iteration 3 RMS(Cart)= 0.00800683 RMS(Int)= 0.00161974 Iteration 4 RMS(Cart)= 0.00001581 RMS(Int)= 0.00161969 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00161969 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71311 0.02804 -0.00349 0.18746 0.18286 2.89596 R2 2.67327 0.00130 -0.02805 0.10471 0.07708 2.75035 R3 2.75722 0.00638 0.02367 0.01566 0.03819 2.79540 R4 2.61324 0.01370 -0.01012 0.16337 0.15369 2.76693 R5 2.07066 0.00201 -0.00828 0.13112 0.12284 2.19350 R6 2.08519 -0.00047 -0.00772 -0.01658 -0.02431 2.06089 R7 2.47073 0.05519 -0.00135 0.47145 0.47147 2.94221 R8 2.02618 -0.00059 -0.00157 0.02176 0.02019 2.04637 R9 2.06131 -0.00739 -0.01178 0.06758 0.05580 2.11711 A1 1.82653 0.00841 0.01524 -0.02909 -0.01550 1.81103 A2 1.81376 0.01024 0.01048 0.01187 0.02088 1.83464 A3 1.87533 -0.00283 -0.02017 0.11531 0.09312 1.96845 A4 1.78524 0.01244 0.03860 -0.05968 -0.01824 1.76700 A5 1.83060 0.00823 -0.00645 -0.02541 -0.03155 1.79905 A6 1.99086 -0.01077 -0.06612 -0.01801 -0.08378 1.90708 A7 1.86309 -0.00006 0.02593 -0.00076 0.02594 1.88904 A8 2.09900 -0.00447 0.02572 0.00347 0.02939 2.12839 A9 1.92362 -0.00607 0.00806 -0.02630 -0.01703 1.90659 A10 1.95927 0.00276 -0.00249 0.00668 0.00359 1.96286 A11 2.40030 0.00330 -0.00562 0.01962 0.01342 2.41372 A12 1.96944 -0.00926 -0.00932 -0.06329 -0.07125 1.89820 A13 2.06157 -0.00561 0.01254 -0.00436 0.00745 2.06902 A14 2.25205 0.01487 -0.00317 0.06782 0.06392 2.31597 D1 0.15774 -0.00236 -0.02747 -0.02413 -0.05276 0.10498 D2 -1.94356 0.00498 0.03877 -0.02469 0.01277 -1.93079 D3 2.13578 0.00013 -0.00958 0.01241 0.00227 2.13806 D4 -0.09264 0.00234 -0.00182 0.00671 0.00145 -0.09119 D5 3.04863 0.00186 -0.00725 0.00592 -0.00402 3.04461 D6 -0.16472 0.00215 0.04426 0.04168 0.09128 -0.07344 D7 1.80096 0.00986 0.04854 0.03057 0.07629 1.87725 D8 -2.12076 -0.00594 0.04980 0.01889 0.06852 -2.05224 D9 0.11223 -0.00074 -0.04604 -0.05555 -0.09913 0.01310 D10 -3.04436 -0.00066 -0.04191 -0.04425 -0.08572 -3.13008 D11 -0.01403 -0.00042 0.03090 0.03690 0.06692 0.05288 D12 -3.13860 -0.00026 0.02616 0.02504 0.05179 -3.08681 D13 3.12800 0.00024 0.03825 0.03798 0.07452 -3.08066 D14 0.00344 0.00040 0.03350 0.02612 0.05939 0.06283 Item Value Threshold Converged? Maximum Force 0.055193 0.000450 NO RMS Force 0.011896 0.000300 NO Maximum Displacement 0.277814 0.001800 NO RMS Displacement 0.110006 0.001200 NO Predicted change in Energy=-6.874156D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.235171 4.050779 -1.438874 2 8 0 -3.483299 1.930604 -0.949447 3 6 0 -2.153832 2.572367 -1.043690 4 6 0 -3.663406 4.330770 -1.440297 5 6 0 -4.445475 3.009591 -1.181561 6 1 0 -1.688458 2.646949 0.017065 7 1 0 -1.616354 2.122771 -1.879353 8 1 0 -5.538965 2.768145 -1.148229 9 1 0 -3.879586 5.377965 -1.611473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.508486 0.000000 3 C 1.532478 1.479264 0.000000 4 C 1.455421 2.456454 2.351189 0.000000 5 C 2.456771 1.464196 2.337049 1.556949 0.000000 6 H 2.095088 2.160729 1.160749 2.976504 3.028095 7 H 2.072238 2.094549 1.090574 3.042770 3.045864 8 H 3.555935 2.228621 3.392400 2.458622 1.120325 9 H 2.120216 3.532651 3.342452 1.082891 2.472701 6 7 8 9 6 H 0.000000 7 H 1.968848 0.000000 8 H 4.024799 4.042020 0.000000 9 H 3.861559 3.973697 3.127186 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 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 8 0 -1.252972 -0.350736 0.046466 2 8 0 1.255276 -0.339950 0.013588 3 6 0 0.035974 -1.176703 -0.023425 4 6 0 -0.786016 1.026116 -0.020476 5 6 0 0.770660 1.041691 0.004192 6 1 0 -0.063326 -1.662718 -1.072838 7 1 0 0.000039 -1.768102 0.892166 8 1 0 1.521974 1.872653 0.016644 9 1 0 -1.600831 1.737033 -0.078151 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3377302 7.0375802 3.9362044 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 114.0000064862 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise2\Oxygenreactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.744790 0.002108 0.000906 -0.667295 Ang= 83.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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. SCF Done: E(RPM6) = -0.279008809448E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9981 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.069796730 -0.035297503 0.013380323 2 8 -0.015420281 0.067125550 -0.013022231 3 6 -0.000540734 0.030566356 0.014639763 4 6 -0.026347550 -0.134395141 0.023743549 5 6 0.089317380 0.098458511 -0.017679949 6 1 -0.011985511 -0.009100474 -0.026909391 7 1 0.001385900 -0.004363072 0.004124704 8 1 0.035731266 0.005055752 -0.000223181 9 1 -0.002343741 -0.018049981 0.001946413 ------------------------------------------------------------------- Cartesian Forces: Max 0.134395141 RMS 0.044007104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.164091504 RMS 0.033681642 Search for a local minimum. Step number 19 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 19 18 ITU= 0 0 0 1 0 0 -1 0 -1 0 -1 0 -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.84034. Iteration 1 RMS(Cart)= 0.06414676 RMS(Int)= 0.03097541 Iteration 2 RMS(Cart)= 0.03367809 RMS(Int)= 0.00025875 Iteration 3 RMS(Cart)= 0.00021789 RMS(Int)= 0.00019529 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00019529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89596 -0.04843 -0.15366 0.00000 -0.15354 2.74243 R2 2.75035 -0.05424 -0.06477 0.00000 -0.06486 2.68549 R3 2.79540 -0.03889 -0.03209 0.00000 -0.03193 2.76348 R4 2.76693 -0.05683 -0.12915 0.00000 -0.12919 2.63774 R5 2.19350 -0.02998 -0.10323 0.00000 -0.10323 2.09027 R6 2.06089 -0.00068 0.02043 0.00000 0.02043 2.08131 R7 2.94221 -0.16409 -0.39620 0.00000 -0.39637 2.54583 R8 2.04637 -0.01729 -0.01697 0.00000 -0.01697 2.02940 R9 2.11711 -0.03597 -0.04689 0.00000 -0.04689 2.07021 A1 1.81103 0.00616 0.01303 0.00000 0.01328 1.82430 A2 1.83464 0.00342 -0.01755 0.00000 -0.01722 1.81741 A3 1.96845 -0.03641 -0.07826 0.00000 -0.07790 1.89056 A4 1.76700 0.01495 0.01533 0.00000 0.01519 1.78220 A5 1.79905 0.01351 0.02651 0.00000 0.02642 1.82547 A6 1.90708 0.00097 0.07040 0.00000 0.07027 1.97735 A7 1.88904 0.00632 -0.02180 0.00000 -0.02188 1.86716 A8 2.12839 -0.00401 -0.02470 0.00000 -0.02466 2.10373 A9 1.90659 0.01147 0.01431 0.00000 0.01420 1.92079 A10 1.96286 0.00027 -0.00302 0.00000 -0.00296 1.95990 A11 2.41372 -0.01174 -0.01128 0.00000 -0.01122 2.40250 A12 1.89820 0.01546 0.05987 0.00000 0.05982 1.95801 A13 2.06902 -0.01078 -0.00626 0.00000 -0.00622 2.06279 A14 2.31597 -0.00468 -0.05371 0.00000 -0.05368 2.26229 D1 0.10498 -0.00235 0.04433 0.00000 0.04445 0.14943 D2 -1.93079 0.00377 -0.01073 0.00000 -0.01084 -1.94163 D3 2.13806 -0.00406 -0.00191 0.00000 -0.00184 2.13621 D4 -0.09119 -0.00018 -0.00122 0.00000 -0.00086 -0.09205 D5 3.04461 -0.00003 0.00338 0.00000 0.00368 3.04829 D6 -0.07344 0.00077 -0.07671 0.00000 -0.07739 -0.15083 D7 1.87725 -0.00033 -0.06411 0.00000 -0.06402 1.81323 D8 -2.05224 0.00029 -0.05758 0.00000 -0.05766 -2.10990 D9 0.01310 0.00128 0.08330 0.00000 0.08294 0.09604 D10 -3.13008 0.00030 0.07204 0.00000 0.07196 -3.05812 D11 0.05288 -0.00113 -0.05623 0.00000 -0.05606 -0.00318 D12 -3.08681 0.00005 -0.04352 0.00000 -0.04358 -3.13039 D13 -3.08066 -0.00144 -0.06262 0.00000 -0.06239 3.14013 D14 0.06283 -0.00026 -0.04991 0.00000 -0.04991 0.01292 Item Value Threshold Converged? Maximum Force 0.164092 0.000450 NO RMS Force 0.033682 0.000300 NO Maximum Displacement 0.232787 0.001800 NO RMS Displacement 0.092385 0.001200 NO Predicted change in Energy=-1.050113D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.295201 3.986375 -1.410414 2 8 0 -3.496539 1.991042 -1.017707 3 6 0 -2.163803 2.592916 -1.026915 4 6 0 -3.696371 4.223411 -1.417784 5 6 0 -4.360572 3.073712 -1.189821 6 1 0 -1.712083 2.670842 -0.020243 7 1 0 -1.606791 2.128359 -1.855751 8 1 0 -5.439054 2.888505 -1.137680 9 1 0 -3.934131 5.254780 -1.599545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.361946 0.000000 3 C 1.451230 1.462369 0.000000 4 C 1.421098 2.276723 2.271576 0.000000 5 C 2.268783 1.395834 2.254662 1.347197 0.000000 6 H 2.000807 2.154378 1.106125 2.881143 2.923134 7 H 2.030876 2.071791 1.101383 2.991220 2.986715 8 H 3.341185 2.143175 3.290427 2.213002 1.095510 9 H 2.081036 3.343951 3.247690 1.073913 2.259820 6 7 8 9 6 H 0.000000 7 H 1.916889 0.000000 8 H 3.896967 3.972365 0.000000 9 H 3.756118 3.905977 2.842072 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 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 8 0 -0.470928 1.122299 0.049466 2 8 0 -0.157791 -1.218781 0.040507 3 6 0 -1.155428 -0.153443 -0.050584 4 6 0 0.909879 0.791463 -0.009157 5 6 0 1.064374 -0.546830 -0.015590 6 1 0 -1.631442 -0.083946 -1.046623 7 1 0 -1.770907 -0.210336 0.861004 8 1 0 1.982367 -1.143959 -0.045067 9 1 0 1.536784 1.662955 -0.037114 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7932875 8.2091753 4.3896679 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.0044092224 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise2\Oxygenreactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000456 -0.000075 -0.004249 Ang= 0.49 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.747618 -0.001715 -0.000669 0.664126 Ang= -83.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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. SCF Done: E(RPM6) = -0.833362393648E-01 A.U. after 10 cycles NFock= 9 Conv=0.60D-08 -V/T= 0.9945 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.021195653 0.008458449 -0.001441451 2 8 0.001667398 0.007941244 0.005494582 3 6 0.013339822 0.001025857 -0.005378779 4 6 0.012086887 0.001102070 -0.001256370 5 6 -0.018408722 0.009979099 -0.002016859 6 1 -0.003592316 -0.012836394 -0.001307509 7 1 0.002080192 -0.005516139 0.005273286 8 1 0.014099469 -0.006136288 0.000590152 9 1 -0.000077076 -0.004017898 0.000042948 ------------------------------------------------------------------- Cartesian Forces: Max 0.021195653 RMS 0.008417712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013829051 RMS 0.006039573 Search for a local minimum. Step number 20 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 19 18 20 ITU= 0 0 0 0 1 0 0 -1 0 -1 0 -1 0 -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00390 0.00509 0.01115 0.02076 0.02279 Eigenvalues --- 0.03481 0.04025 0.05130 0.06675 0.08040 Eigenvalues --- 0.10901 0.12328 0.13367 0.15843 0.19326 Eigenvalues --- 0.25895 0.28616 0.31602 0.39485 0.71107 Eigenvalues --- 0.77808 RFO step: Lambda=-8.84085913D-03 EMin= 3.90044559D-03 Quartic linear search produced a step of -0.01698. Iteration 1 RMS(Cart)= 0.04835285 RMS(Int)= 0.00319958 Iteration 2 RMS(Cart)= 0.00277534 RMS(Int)= 0.00137324 Iteration 3 RMS(Cart)= 0.00000648 RMS(Int)= 0.00137322 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00137322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74243 0.01155 -0.00050 0.01063 0.01002 2.75245 R2 2.68549 -0.00839 -0.00021 -0.04606 -0.04631 2.63917 R3 2.76348 -0.00341 -0.00011 0.02169 0.02161 2.78509 R4 2.63774 0.00026 -0.00042 0.00733 0.00697 2.64472 R5 2.09027 -0.00356 -0.00033 -0.01409 -0.01442 2.07585 R6 2.08131 -0.00059 0.00007 -0.01133 -0.01126 2.07005 R7 2.54583 -0.00236 -0.00128 0.00333 0.00212 2.54795 R8 2.02940 -0.00385 -0.00005 -0.01464 -0.01469 2.01471 R9 2.07021 -0.01281 -0.00015 -0.07581 -0.07596 1.99425 A1 1.82430 0.00714 0.00004 0.04387 0.04280 1.86710 A2 1.81741 0.00851 -0.00006 0.03045 0.02958 1.84699 A3 1.89056 -0.01215 -0.00026 -0.04562 -0.04649 1.84406 A4 1.78220 0.01383 0.00005 0.07712 0.07520 1.85739 A5 1.82547 0.00994 0.00009 0.10208 0.10101 1.92648 A6 1.97735 -0.00822 0.00023 -0.07497 -0.07468 1.90267 A7 1.86716 0.00177 -0.00007 0.02444 0.02378 1.89094 A8 2.10373 -0.00443 -0.00008 -0.06564 -0.07056 2.03317 A9 1.92079 -0.00054 0.00005 0.00457 0.00366 1.92445 A10 1.95990 0.00122 -0.00001 0.01287 0.01279 1.97269 A11 2.40250 -0.00068 -0.00004 -0.01750 -0.01767 2.38483 A12 1.95801 -0.00259 0.00019 -0.01965 -0.02003 1.93799 A13 2.06279 -0.00752 -0.00002 -0.08604 -0.08592 1.97688 A14 2.26229 0.01011 -0.00017 0.10528 0.10513 2.36742 D1 0.14943 -0.00262 0.00014 -0.08656 -0.08624 0.06319 D2 -1.94163 0.00509 -0.00003 -0.02003 -0.01642 -1.95805 D3 2.13621 -0.00111 -0.00001 -0.02971 -0.03236 2.10385 D4 -0.09205 0.00164 -0.00001 0.07342 0.07508 -0.01697 D5 3.04829 0.00131 0.00001 0.03119 0.03220 3.08050 D6 -0.15083 0.00230 -0.00024 0.06685 0.06574 -0.08509 D7 1.81323 0.00733 -0.00021 0.09268 0.09177 1.90500 D8 -2.10990 -0.00434 -0.00018 -0.04127 -0.03974 -2.14964 D9 0.09604 0.00006 0.00027 -0.01617 -0.01721 0.07883 D10 -3.05812 -0.00031 0.00023 -0.04545 -0.04294 -3.10105 D11 -0.00318 -0.00074 -0.00018 -0.03745 -0.03700 -0.04018 D12 -3.13039 -0.00013 -0.00014 -0.00203 -0.00105 -3.13145 D13 3.14013 -0.00029 -0.00021 0.02052 0.02044 -3.12262 D14 0.01292 0.00032 -0.00016 0.05593 0.05639 0.06931 Item Value Threshold Converged? Maximum Force 0.013829 0.000450 NO RMS Force 0.006040 0.000300 NO Maximum Displacement 0.156763 0.001800 NO RMS Displacement 0.048021 0.001200 NO Predicted change in Energy=-4.839078D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.327640 4.014875 -1.386515 2 8 0 -3.504321 2.036296 -0.995476 3 6 0 -2.147743 2.610052 -1.046518 4 6 0 -3.703503 4.248780 -1.438999 5 6 0 -4.380642 3.111224 -1.183253 6 1 0 -1.711608 2.587887 -0.038558 7 1 0 -1.585446 2.096052 -1.833652 8 1 0 -5.397556 2.834479 -1.128650 9 1 0 -3.946086 5.270296 -1.624239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.335008 0.000000 3 C 1.456532 1.473807 0.000000 4 C 1.396591 2.265275 2.293438 0.000000 5 C 2.252270 1.399524 2.292533 1.348316 0.000000 6 H 2.057371 2.105651 1.098494 2.947448 2.950924 7 H 2.105389 2.094801 1.095424 3.045678 3.044128 8 H 3.299123 2.058924 3.258588 2.228537 1.055312 9 H 2.062029 3.324041 3.262620 1.066140 2.246085 6 7 8 9 6 H 0.000000 7 H 1.865524 0.000000 8 H 3.851665 3.946452 0.000000 9 H 3.834396 3.961350 2.878467 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 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 8 0 -0.295486 1.164055 0.020966 2 8 0 -0.312607 -1.170880 0.027942 3 6 0 -1.187908 0.013767 -0.022693 4 6 0 1.010002 0.668078 0.007730 5 6 0 0.997152 -0.679921 -0.018535 6 1 0 -1.689429 0.046726 -0.999463 7 1 0 -1.836948 0.000800 0.859652 8 1 0 1.727701 -1.441428 -0.027897 9 1 0 1.747940 1.436963 -0.022568 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6816677 8.3576326 4.3901835 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.1026581911 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise2\Oxygenreactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997688 0.002048 -0.000726 0.067920 Ang= 7.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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. SCF Done: E(RPM6) = -0.873360693412E-01 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 0.9943 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.006201829 0.001061267 -0.003131539 2 8 0.008943423 0.002780989 0.001838554 3 6 -0.007418311 -0.001302352 0.002513500 4 6 -0.003142288 -0.003601741 0.004089085 5 6 0.003947816 0.004038363 -0.004046395 6 1 -0.000344104 -0.002888743 0.000312590 7 1 -0.001392112 0.001645934 -0.000928875 8 1 -0.006592801 -0.002553658 0.000737778 9 1 -0.000203453 0.000819941 -0.001384698 ------------------------------------------------------------------- Cartesian Forces: Max 0.008943423 RMS 0.003644408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007580509 RMS 0.002249332 Search for a local minimum. Step number 21 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 14 13 15 16 17 19 18 20 21 DE= -4.00D-03 DEPred=-4.84D-03 R= 8.27D-01 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 4.2426D-01 9.3490D-01 Trust test= 8.27D-01 RLast= 3.12D-01 DXMaxT set to 4.24D-01 ITU= 1 0 0 0 0 1 0 0 -1 0 -1 0 -1 0 -1 0 1 1 1 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00407 0.00512 0.01078 0.02097 0.02303 Eigenvalues --- 0.03918 0.04564 0.05701 0.06458 0.07637 Eigenvalues --- 0.10846 0.12315 0.14373 0.17524 0.22869 Eigenvalues --- 0.23740 0.28016 0.30185 0.39358 0.57299 Eigenvalues --- 0.68537 RFO step: Lambda=-2.05805123D-03 EMin= 4.06510246D-03 Quartic linear search produced a step of -0.08455. Iteration 1 RMS(Cart)= 0.04656622 RMS(Int)= 0.00211348 Iteration 2 RMS(Cart)= 0.00206087 RMS(Int)= 0.00063910 Iteration 3 RMS(Cart)= 0.00000236 RMS(Int)= 0.00063910 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75245 0.00044 -0.00085 0.02407 0.02321 2.77565 R2 2.63917 0.00405 0.00392 0.01139 0.01547 2.65464 R3 2.78509 -0.00758 -0.00183 -0.05895 -0.06096 2.72413 R4 2.64472 0.00095 -0.00059 -0.01827 -0.01894 2.62578 R5 2.07585 0.00021 0.00122 0.01645 0.01767 2.09352 R6 2.07005 -0.00082 0.00095 -0.00327 -0.00232 2.06773 R7 2.54795 -0.00146 -0.00018 -0.00192 -0.00198 2.54597 R8 2.01471 0.00107 0.00124 -0.00117 0.00007 2.01478 R9 1.99425 0.00706 0.00642 0.03657 0.04300 2.03725 A1 1.86710 -0.00324 -0.00362 -0.02947 -0.03271 1.83439 A2 1.84699 0.00190 -0.00250 0.02942 0.02675 1.87374 A3 1.84406 0.00223 0.00393 0.00841 0.01185 1.85592 A4 1.85739 0.00265 -0.00636 0.08557 0.07923 1.93663 A5 1.92648 -0.00235 -0.00854 -0.05390 -0.06182 1.86466 A6 1.90267 -0.00173 0.00631 -0.01911 -0.01376 1.88891 A7 1.89094 -0.00101 -0.00201 0.03349 0.03174 1.92268 A8 2.03317 0.00045 0.00597 -0.04958 -0.04257 1.99060 A9 1.92445 0.00095 -0.00031 0.01780 0.01690 1.94135 A10 1.97269 -0.00054 -0.00108 -0.02034 -0.02255 1.95014 A11 2.38483 -0.00035 0.00149 0.00618 0.00650 2.39132 A12 1.93799 -0.00185 0.00169 -0.02110 -0.01949 1.91850 A13 1.97688 0.00013 0.00726 -0.01199 -0.00502 1.97186 A14 2.36742 0.00172 -0.00889 0.03457 0.02539 2.39281 D1 0.06319 0.00060 0.00729 -0.03896 -0.03114 0.03205 D2 -1.95805 0.00033 0.00139 -0.05996 -0.06017 -2.01823 D3 2.10385 -0.00053 0.00274 -0.02188 -0.01856 2.08529 D4 -0.01697 -0.00064 -0.00635 0.01123 0.00430 -0.01267 D5 3.08050 0.00034 -0.00272 0.07692 0.07260 -3.13009 D6 -0.08509 -0.00041 -0.00556 0.05019 0.04502 -0.04007 D7 1.90500 0.00297 -0.00776 0.14433 0.13665 2.04166 D8 -2.14964 0.00166 0.00336 0.09191 0.09522 -2.05443 D9 0.07883 -0.00016 0.00146 -0.04721 -0.04537 0.03347 D10 -3.10105 0.00001 0.00363 -0.01473 -0.01220 -3.11325 D11 -0.04018 0.00068 0.00313 0.02488 0.02731 -0.01288 D12 -3.13145 0.00053 0.00009 -0.01578 -0.01609 3.13565 D13 -3.12262 -0.00065 -0.00173 -0.06233 -0.06479 3.09578 D14 0.06931 -0.00080 -0.00477 -0.10300 -0.10818 -0.03888 Item Value Threshold Converged? Maximum Force 0.007581 0.000450 NO RMS Force 0.002249 0.000300 NO Maximum Displacement 0.173730 0.001800 NO RMS Displacement 0.046707 0.001200 NO Predicted change in Energy=-1.149866D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.316566 4.038596 -1.367754 2 8 0 -3.494075 2.070535 -0.959352 3 6 0 -2.162219 2.617598 -1.029592 4 6 0 -3.703705 4.250877 -1.432385 5 6 0 -4.383263 3.113838 -1.186464 6 1 0 -1.684876 2.495953 -0.037292 7 1 0 -1.607246 2.154753 -1.851203 8 1 0 -5.415258 2.807910 -1.126328 9 1 0 -3.937338 5.259881 -1.685489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.329503 0.000000 3 C 1.468813 1.441545 0.000000 4 C 1.404777 2.240892 2.281671 0.000000 5 C 2.271405 1.389502 2.281205 1.347269 0.000000 6 H 2.132817 2.074699 1.107842 3.016905 2.997277 7 H 2.070199 2.088687 1.094196 2.994042 3.011310 8 H 3.342868 2.064593 3.260037 2.259477 1.078064 9 H 2.054117 3.300862 3.250063 1.066178 2.247972 6 7 8 9 6 H 0.000000 7 H 1.847354 0.000000 8 H 3.898598 3.931031 0.000000 9 H 3.928033 3.885693 2.917031 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 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 8 0 -0.361114 1.159905 0.003891 2 8 0 -0.249484 -1.166880 0.017865 3 6 0 -1.175465 -0.062411 -0.009731 4 6 0 0.970528 0.712648 -0.005432 5 6 0 1.033185 -0.633162 -0.007066 6 1 0 -1.770165 -0.132034 -0.941824 7 1 0 -1.777662 -0.052240 0.903790 8 1 0 1.802947 -1.387870 -0.017263 9 1 0 1.660180 1.525491 0.014621 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7368002 8.3764750 4.4050048 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.1761477707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise2\Oxygenreactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999633 0.003915 -0.003621 -0.026551 Ang= 3.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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. SCF Done: E(RPM6) = -0.870979168622E-01 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 0.9943 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.003125322 -0.007556318 0.005048238 2 8 -0.002075983 -0.013886612 0.003459881 3 6 0.012031621 0.005291866 0.001160486 4 6 -0.000453336 0.003047233 -0.001364397 5 6 -0.005471126 0.007697403 -0.002758393 6 1 -0.003000074 0.004759526 -0.003428462 7 1 -0.000880024 -0.002442074 -0.002305895 8 1 0.004570613 0.001784817 -0.000481332 9 1 -0.001596369 0.001304160 0.000669873 ------------------------------------------------------------------- Cartesian Forces: Max 0.013886612 RMS 0.004974724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010493499 RMS 0.003209089 Search for a local minimum. Step number 22 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 14 13 15 16 17 19 18 20 22 21 DE= 2.38D-04 DEPred=-1.15D-03 R=-2.07D-01 Trust test=-2.07D-01 RLast= 2.88D-01 DXMaxT set to 2.12D-01 ITU= -1 1 0 0 0 0 1 0 0 -1 0 -1 0 -1 0 -1 0 1 1 1 ITU= 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.55142. Iteration 1 RMS(Cart)= 0.02574438 RMS(Int)= 0.00063889 Iteration 2 RMS(Cart)= 0.00063145 RMS(Int)= 0.00014224 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00014224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77565 -0.00412 -0.01280 0.00000 -0.01279 2.76286 R2 2.65464 -0.00054 -0.00853 0.00000 -0.00857 2.64607 R3 2.72413 0.00733 0.03362 0.00000 0.03367 2.75779 R4 2.62578 0.01049 0.01044 0.00000 0.01046 2.63624 R5 2.09352 -0.00489 -0.00974 0.00000 -0.00974 2.08378 R6 2.06773 0.00232 0.00128 0.00000 0.00128 2.06901 R7 2.54597 -0.00144 0.00109 0.00000 0.00106 2.54703 R8 2.01478 0.00143 -0.00004 0.00000 -0.00004 2.01474 R9 2.03725 -0.00491 -0.02371 0.00000 -0.02371 2.01354 A1 1.83439 0.00589 0.01804 0.00000 0.01797 1.85236 A2 1.87374 -0.00513 -0.01475 0.00000 -0.01469 1.85905 A3 1.85592 -0.00057 -0.00654 0.00000 -0.00641 1.84951 A4 1.93663 -0.00422 -0.04369 0.00000 -0.04366 1.89296 A5 1.86466 0.00253 0.03409 0.00000 0.03396 1.89862 A6 1.88891 0.00129 0.00759 0.00000 0.00782 1.89673 A7 1.92268 -0.00158 -0.01750 0.00000 -0.01755 1.90512 A8 1.99060 0.00229 0.02347 0.00000 0.02331 2.01391 A9 1.94135 -0.00285 -0.00932 0.00000 -0.00916 1.93219 A10 1.95014 0.00272 0.01243 0.00000 0.01272 1.96286 A11 2.39132 0.00014 -0.00358 0.00000 -0.00330 2.38802 A12 1.91850 0.00272 0.01075 0.00000 0.01078 1.92928 A13 1.97186 -0.00091 0.00277 0.00000 0.00284 1.97470 A14 2.39281 -0.00181 -0.01400 0.00000 -0.01394 2.37887 D1 0.03205 -0.00070 0.01717 0.00000 0.01703 0.04908 D2 -2.01823 0.00032 0.03318 0.00000 0.03351 -1.98472 D3 2.08529 -0.00157 0.01023 0.00000 0.01013 2.09543 D4 -0.01267 -0.00015 -0.00237 0.00000 -0.00226 -0.01493 D5 -3.13009 -0.00028 -0.04003 0.00000 -0.03966 3.11343 D6 -0.04007 0.00150 -0.02483 0.00000 -0.02490 -0.06497 D7 2.04166 -0.00309 -0.07535 0.00000 -0.07537 1.96628 D8 -2.05443 -0.00037 -0.05250 0.00000 -0.05253 -2.10695 D9 0.03347 -0.00154 0.02502 0.00000 0.02495 0.05842 D10 -3.11325 -0.00064 0.00673 0.00000 0.00695 -3.10630 D11 -0.01288 0.00098 -0.01506 0.00000 -0.01490 -0.02778 D12 3.13565 -0.00026 0.00887 0.00000 0.00895 -3.13859 D13 3.09578 0.00119 0.03573 0.00000 0.03590 3.13169 D14 -0.03888 -0.00005 0.05965 0.00000 0.05975 0.02088 Item Value Threshold Converged? Maximum Force 0.010493 0.000450 NO RMS Force 0.003209 0.000300 NO Maximum Displacement 0.095911 0.001800 NO RMS Displacement 0.025752 0.001200 NO Predicted change in Energy=-4.716600D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.322616 4.025466 -1.378075 2 8 0 -3.499753 2.051486 -0.979217 3 6 0 -2.154189 2.613284 -1.039036 4 6 0 -3.703578 4.249660 -1.435998 5 6 0 -4.381965 3.112415 -1.184787 6 1 0 -1.698904 2.546707 -0.036937 7 1 0 -1.595188 2.122153 -1.842189 8 1 0 -5.405769 2.822754 -1.127788 9 1 0 -3.942584 5.266017 -1.651833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.332667 0.000000 3 C 1.462044 1.459361 0.000000 4 C 1.400241 2.254365 2.288211 0.000000 5 C 2.260960 1.395036 2.287654 1.347829 0.000000 6 H 2.091506 2.091934 1.102687 2.979285 2.972608 7 H 2.089773 2.092147 1.094873 3.022679 3.029674 8 H 3.318885 2.061511 3.259529 2.242434 1.065518 9 H 2.058692 3.313868 3.257434 1.066157 2.247040 6 7 8 9 6 H 0.000000 7 H 1.857401 0.000000 8 H 3.873888 3.939764 0.000000 9 H 3.877711 3.928154 2.895698 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 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 8 0 -0.325269 1.162614 0.013268 2 8 0 -0.283713 -1.169660 0.023483 3 6 0 -1.183002 -0.021010 -0.016730 4 6 0 0.992286 0.688704 0.001706 5 6 0 1.013924 -0.658868 -0.013346 6 1 0 -1.728253 -0.032858 -0.975104 7 1 0 -1.810533 -0.024453 0.880454 8 1 0 1.762349 -1.417216 -0.023129 9 1 0 1.709039 1.477941 -0.006006 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7039090 8.3671609 4.3965225 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.1319480939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise2\Oxygenreactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 0.001754 -0.001671 -0.012091 Ang= 1.41 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999891 -0.002162 0.001952 0.014464 Ang= -1.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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. SCF Done: E(RPM6) = -0.878128091827E-01 A.U. after 9 cycles NFock= 8 Conv=0.50D-08 -V/T= 0.9942 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002013054 -0.002983371 0.000661183 2 8 0.004222674 -0.004651406 0.002369319 3 6 0.001030982 0.001806492 0.002032304 4 6 -0.001972831 -0.000641408 0.001668262 5 6 -0.000195358 0.005749977 -0.003387087 6 1 -0.001639367 0.000557981 -0.001618050 7 1 -0.001176531 -0.000192366 -0.001461920 8 1 -0.001480614 -0.000639302 0.000186588 9 1 -0.000802008 0.000993403 -0.000450599 ------------------------------------------------------------------- Cartesian Forces: Max 0.005749977 RMS 0.002213012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005165046 RMS 0.001265878 Search for a local minimum. Step number 23 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 14 13 15 16 17 19 18 20 22 21 23 ITU= 0 -1 1 0 0 0 0 1 0 0 -1 0 -1 0 -1 0 -1 0 1 1 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00433 0.00488 0.00887 0.02080 0.02992 Eigenvalues --- 0.04061 0.04469 0.05445 0.07530 0.08066 Eigenvalues --- 0.10756 0.13495 0.16199 0.22735 0.24261 Eigenvalues --- 0.25481 0.28439 0.29938 0.38455 0.56767 Eigenvalues --- 0.66667 RFO step: Lambda=-5.38337436D-04 EMin= 4.32957288D-03 Quartic linear search produced a step of -0.00005. Iteration 1 RMS(Cart)= 0.02418464 RMS(Int)= 0.00068950 Iteration 2 RMS(Cart)= 0.00070032 RMS(Int)= 0.00024920 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00024920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76286 -0.00180 0.00000 -0.00116 -0.00111 2.76175 R2 2.64607 0.00192 0.00000 -0.00139 -0.00128 2.64479 R3 2.75779 -0.00118 0.00000 -0.00261 -0.00268 2.75511 R4 2.63624 0.00517 0.00000 0.01903 0.01893 2.65517 R5 2.08378 -0.00218 0.00000 -0.01614 -0.01614 2.06764 R6 2.06901 0.00056 0.00000 0.00653 0.00653 2.07554 R7 2.54703 -0.00156 0.00000 -0.00521 -0.00519 2.54184 R8 2.01474 0.00122 0.00000 0.00277 0.00277 2.01751 R9 2.01354 0.00161 0.00000 0.00696 0.00696 2.02050 A1 1.85236 0.00083 0.00000 0.00289 0.00267 1.85503 A2 1.85905 -0.00129 0.00000 -0.00792 -0.00863 1.85042 A3 1.84951 0.00109 0.00000 0.00604 0.00563 1.85514 A4 1.89296 -0.00056 0.00000 0.00421 0.00441 1.89737 A5 1.89862 -0.00016 0.00000 -0.00485 -0.00496 1.89366 A6 1.89673 -0.00043 0.00000 -0.00211 -0.00212 1.89462 A7 1.90512 -0.00126 0.00000 -0.02723 -0.02711 1.87801 A8 2.01391 0.00134 0.00000 0.02301 0.02297 2.03688 A9 1.93219 -0.00081 0.00000 -0.00183 -0.00231 1.92988 A10 1.96286 0.00095 0.00000 0.00869 0.00850 1.97136 A11 2.38802 -0.00013 0.00000 -0.00625 -0.00644 2.38158 A12 1.92928 0.00022 0.00000 0.00518 0.00441 1.93369 A13 1.97470 -0.00034 0.00000 -0.01317 -0.01337 1.96133 A14 2.37887 0.00013 0.00000 0.00924 0.00903 2.38791 D1 0.04908 0.00004 0.00000 -0.02347 -0.02362 0.02546 D2 -1.98472 0.00025 0.00000 -0.02619 -0.02626 -2.01097 D3 2.09543 -0.00093 0.00000 -0.05447 -0.05467 2.04076 D4 -0.01493 -0.00043 0.00000 -0.01883 -0.01897 -0.03390 D5 3.11343 0.00002 0.00000 0.01816 0.01833 3.13176 D6 -0.06497 0.00048 0.00000 0.05630 0.05604 -0.00893 D7 1.96628 0.00019 0.00000 0.06330 0.06306 2.02934 D8 -2.10695 0.00072 0.00000 0.07230 0.07216 -2.03479 D9 0.05842 -0.00078 0.00000 -0.07035 -0.07030 -0.01188 D10 -3.10630 -0.00030 0.00000 -0.02684 -0.02722 -3.13352 D11 -0.02778 0.00078 0.00000 0.05702 0.05713 0.02936 D12 -3.13859 0.00016 0.00000 -0.00043 -0.00061 -3.13920 D13 3.13169 0.00016 0.00000 0.00687 0.00709 3.13877 D14 0.02088 -0.00046 0.00000 -0.05058 -0.05066 -0.02979 Item Value Threshold Converged? Maximum Force 0.005165 0.000450 NO RMS Force 0.001266 0.000300 NO Maximum Displacement 0.078902 0.001800 NO RMS Displacement 0.024359 0.001200 NO Predicted change in Energy=-2.772913D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.320572 4.028831 -1.363343 2 8 0 -3.493294 2.053603 -0.938942 3 6 0 -2.151355 2.616582 -1.027523 4 6 0 -3.700361 4.254888 -1.425426 5 6 0 -4.376790 3.113751 -1.202952 6 1 0 -1.677735 2.544003 -0.043870 7 1 0 -1.636941 2.119421 -1.860912 8 1 0 -5.401215 2.811218 -1.155810 9 1 0 -3.946283 5.267643 -1.657082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.336005 0.000000 3 C 1.461458 1.457941 0.000000 4 C 1.399562 2.263890 2.289496 0.000000 5 C 2.256354 1.405056 2.287033 1.345081 0.000000 6 H 2.087812 2.082762 1.094146 2.987781 2.992154 7 H 2.088247 2.073742 1.098330 3.001261 2.988040 8 H 3.319038 2.064261 3.258210 2.247171 1.069202 9 H 2.064915 3.324301 3.262858 1.067622 2.242949 6 7 8 9 6 H 0.000000 7 H 1.866434 0.000000 8 H 3.895140 3.891724 0.000000 9 H 3.894480 3.909720 2.898641 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 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 8 0 -0.259481 1.178480 0.010160 2 8 0 -0.354723 -1.155559 -0.000439 3 6 0 -1.181887 0.045007 -0.006126 4 6 0 1.030208 0.635272 -0.009830 5 6 0 0.977355 -0.708675 0.006233 6 1 0 -1.752513 0.070217 -0.939349 7 1 0 -1.761150 0.053674 0.926992 8 1 0 1.677726 -1.516550 0.002849 9 1 0 1.795512 1.379669 -0.009925 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7009199 8.3530025 4.3920102 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.1096954800 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise2\Oxygenreactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999611 -0.000775 -0.001875 0.027803 Ang= -3.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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. SCF Done: E(RPM6) = -0.879373345671E-01 A.U. after 12 cycles NFock= 11 Conv=0.70D-08 -V/T= 0.9942 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002602139 -0.001275897 0.001698142 2 8 -0.001136943 0.002356762 -0.000390258 3 6 -0.000470359 -0.000500692 -0.002778007 4 6 -0.001377706 -0.000982077 -0.002127661 5 6 -0.001523510 -0.001803090 0.002454344 6 1 0.000608498 0.000292554 0.001155286 7 1 0.000999331 0.000947196 0.000190638 8 1 0.000251147 0.000375609 -0.000320124 9 1 0.000047403 0.000589636 0.000117639 ------------------------------------------------------------------- Cartesian Forces: Max 0.002778007 RMS 0.001358783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002240262 RMS 0.000834279 Search for a local minimum. Step number 24 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 14 13 15 16 17 18 20 22 21 23 24 DE= -1.25D-04 DEPred=-2.77D-04 R= 4.49D-01 Trust test= 4.49D-01 RLast= 1.77D-01 DXMaxT set to 2.12D-01 ITU= 0 0 -1 1 0 0 0 0 1 0 0 -1 0 -1 0 -1 0 -1 0 1 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00384 0.00436 0.01261 0.02078 0.03161 Eigenvalues --- 0.03857 0.04804 0.05364 0.07882 0.08394 Eigenvalues --- 0.10868 0.13592 0.18157 0.23121 0.24973 Eigenvalues --- 0.27567 0.28624 0.30936 0.36933 0.65218 Eigenvalues --- 0.71739 RFO step: Lambda=-1.63964411D-04 EMin= 3.83690087D-03 Quartic linear search produced a step of -0.34957. Iteration 1 RMS(Cart)= 0.02036133 RMS(Int)= 0.00048496 Iteration 2 RMS(Cart)= 0.00048861 RMS(Int)= 0.00019897 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00019897 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76175 -0.00164 0.00039 -0.00163 -0.00132 2.76043 R2 2.64479 0.00224 0.00045 0.00818 0.00846 2.65325 R3 2.75511 0.00112 0.00094 -0.00165 -0.00059 2.75452 R4 2.65517 -0.00121 -0.00662 0.00929 0.00281 2.65799 R5 2.06764 0.00128 0.00564 -0.00309 0.00256 2.07019 R6 2.07554 -0.00011 -0.00228 0.00346 0.00118 2.07672 R7 2.54184 0.00047 0.00182 -0.00081 0.00098 2.54281 R8 2.01751 0.00052 -0.00097 0.00439 0.00342 2.02093 R9 2.02050 -0.00036 -0.00243 0.00311 0.00068 2.02118 A1 1.85503 -0.00017 -0.00093 0.00138 -0.00031 1.85472 A2 1.85042 0.00149 0.00302 0.00118 0.00416 1.85458 A3 1.85514 -0.00048 -0.00197 0.00139 -0.00086 1.85428 A4 1.89737 -0.00038 -0.00154 -0.00388 -0.00546 1.89191 A5 1.89366 -0.00066 0.00173 -0.01044 -0.00856 1.88510 A6 1.89462 -0.00004 0.00074 -0.01298 -0.01216 1.88246 A7 1.87801 0.00173 0.00948 0.00537 0.01489 1.89290 A8 2.03688 -0.00020 -0.00803 0.01930 0.01128 2.04816 A9 1.92988 0.00043 0.00081 0.00014 0.00027 1.93016 A10 1.97136 -0.00039 -0.00297 0.00582 0.00286 1.97421 A11 2.38158 -0.00002 0.00225 -0.00517 -0.00291 2.37867 A12 1.93369 -0.00123 -0.00154 -0.00171 -0.00354 1.93015 A13 1.96133 0.00097 0.00467 -0.00322 0.00143 1.96276 A14 2.38791 0.00028 -0.00316 0.00542 0.00223 2.39014 D1 0.02546 -0.00069 0.00826 -0.06571 -0.05736 -0.03190 D2 -2.01097 -0.00020 0.00918 -0.04937 -0.04009 -2.05106 D3 2.04076 0.00076 0.01911 -0.06382 -0.04468 1.99607 D4 -0.03390 0.00097 0.00663 0.06810 0.07488 0.04097 D5 3.13176 0.00030 -0.00641 0.04218 0.03569 -3.11573 D6 -0.00893 0.00016 -0.01959 0.04110 0.02163 0.01270 D7 2.02934 -0.00055 -0.02204 0.03086 0.00890 2.03824 D8 -2.03479 0.00032 -0.02522 0.04988 0.02478 -2.01001 D9 -0.01188 0.00044 0.02457 -0.00034 0.02426 0.01238 D10 -3.13352 -0.00002 0.00951 -0.01962 -0.00988 3.13979 D11 0.02936 -0.00093 -0.01997 -0.04353 -0.06348 -0.03412 D12 -3.13920 -0.00030 0.00021 -0.01767 -0.01732 3.12666 D13 3.13877 -0.00003 -0.00248 -0.00863 -0.01119 3.12758 D14 -0.02979 0.00060 0.01771 0.01723 0.03497 0.00518 Item Value Threshold Converged? Maximum Force 0.002240 0.000450 NO RMS Force 0.000834 0.000300 NO Maximum Displacement 0.067625 0.001800 NO RMS Displacement 0.020386 0.001200 NO Predicted change in Energy=-1.345475D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.317200 4.033126 -1.327557 2 8 0 -3.492991 2.055130 -0.934275 3 6 0 -2.149719 2.613339 -1.027610 4 6 0 -3.699622 4.250714 -1.441127 5 6 0 -4.379354 3.117030 -1.189421 6 1 0 -1.678495 2.521211 -0.042939 7 1 0 -1.636527 2.144500 -1.878800 8 1 0 -5.403964 2.813158 -1.147052 9 1 0 -3.946672 5.261733 -1.687080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.334443 0.000000 3 C 1.460758 1.457631 0.000000 4 C 1.404041 2.262782 2.292202 0.000000 5 C 2.260706 1.406545 2.291540 1.345597 0.000000 6 H 2.084245 2.074635 1.095499 3.005173 2.994004 7 H 2.081849 2.084844 1.098955 2.980613 2.990679 8 H 3.324006 2.066809 3.262561 2.248962 1.069560 9 H 2.072175 3.324882 3.267710 1.069432 2.243798 6 7 8 9 6 H 0.000000 7 H 1.874583 0.000000 8 H 3.896591 3.895657 0.000000 9 H 3.918965 3.884671 2.900146 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 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 8 0 -0.292143 1.171458 -0.014532 2 8 0 -0.325586 -1.162697 0.000427 3 6 0 -1.184385 0.015059 0.006893 4 6 0 1.015200 0.660040 0.010699 5 6 0 0.997456 -0.685330 -0.006543 6 1 0 -1.767286 0.010860 -0.920645 7 1 0 -1.742098 0.033745 0.953629 8 1 0 1.717245 -1.476438 -0.009925 9 1 0 1.764340 1.423133 0.023489 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6703012 8.3587591 4.3871501 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.0667263398 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise2\Oxygenreactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 0.001106 -0.000883 -0.012518 Ang= 1.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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. SCF Done: E(RPM6) = -0.879296119607E-01 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 0.9942 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001131641 -0.000359095 -0.001177315 2 8 -0.002036019 0.001941151 -0.000251957 3 6 -0.000987981 0.001171685 -0.000862508 4 6 0.000084717 -0.000333367 0.002052993 5 6 0.001081942 -0.002256283 -0.001363573 6 1 0.001497586 0.000110620 0.000260792 7 1 0.000067789 -0.000293100 0.001109972 8 1 0.000649728 0.000442988 -0.000067223 9 1 0.000773878 -0.000424599 0.000298819 ------------------------------------------------------------------- Cartesian Forces: Max 0.002256283 RMS 0.001079372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002337261 RMS 0.000730171 Search for a local minimum. Step number 25 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 15 16 17 18 20 22 21 23 24 25 DE= 7.72D-06 DEPred=-1.35D-04 R=-5.74D-02 Trust test=-5.74D-02 RLast= 1.49D-01 DXMaxT set to 1.06D-01 ITU= -1 0 0 -1 1 0 0 0 0 1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 1 1 1 1 0 Eigenvalues --- 0.00438 0.00483 0.01653 0.02147 0.03303 Eigenvalues --- 0.04608 0.04758 0.05887 0.08069 0.08355 Eigenvalues --- 0.11105 0.13712 0.18168 0.23297 0.24426 Eigenvalues --- 0.27376 0.29171 0.31762 0.37562 0.63703 Eigenvalues --- 0.65284 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 RFO step: Lambda=-5.30056250D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.48755 0.51245 Iteration 1 RMS(Cart)= 0.01384004 RMS(Int)= 0.00018534 Iteration 2 RMS(Cart)= 0.00020750 RMS(Int)= 0.00005608 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005608 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76043 -0.00090 0.00068 -0.00374 -0.00305 2.75738 R2 2.65325 -0.00139 -0.00434 0.00373 -0.00059 2.65266 R3 2.75452 0.00062 0.00030 0.00174 0.00203 2.75656 R4 2.65799 -0.00234 -0.00144 -0.00588 -0.00735 2.65064 R5 2.07019 0.00087 -0.00131 0.00415 0.00283 2.07303 R6 2.07672 -0.00070 -0.00061 -0.00209 -0.00269 2.07403 R7 2.54281 -0.00058 -0.00050 0.00044 -0.00006 2.54275 R8 2.02093 -0.00065 -0.00175 0.00011 -0.00164 2.01929 R9 2.02118 -0.00075 -0.00035 -0.00160 -0.00195 2.01923 A1 1.85472 -0.00016 0.00016 0.00110 0.00139 1.85611 A2 1.85458 0.00012 -0.00213 0.00477 0.00268 1.85726 A3 1.85428 -0.00037 0.00044 -0.00313 -0.00261 1.85168 A4 1.89191 -0.00036 0.00280 -0.00340 -0.00059 1.89131 A5 1.88510 0.00065 0.00439 0.00275 0.00712 1.89222 A6 1.88246 0.00128 0.00623 0.00432 0.01052 1.89298 A7 1.89290 -0.00030 -0.00763 0.00711 -0.00051 1.89239 A8 2.04816 -0.00089 -0.00578 -0.00745 -0.01322 2.03494 A9 1.93016 0.00048 -0.00014 -0.00027 -0.00024 1.92992 A10 1.97421 -0.00089 -0.00146 -0.00478 -0.00618 1.96803 A11 2.37867 0.00042 0.00149 0.00501 0.00656 2.38523 A12 1.93015 -0.00003 0.00181 -0.00226 -0.00035 1.92981 A13 1.96276 0.00026 -0.00073 0.00505 0.00437 1.96713 A14 2.39014 -0.00022 -0.00114 -0.00280 -0.00389 2.38625 D1 -0.03190 0.00054 0.02939 0.00433 0.03367 0.00177 D2 -2.05106 -0.00059 0.02054 0.00257 0.02308 -2.02798 D3 1.99607 0.00033 0.02290 0.01232 0.03520 2.03128 D4 0.04097 -0.00097 -0.03837 -0.00456 -0.04299 -0.00202 D5 -3.11573 -0.00042 -0.01829 -0.00699 -0.02540 -3.14114 D6 0.01270 0.00006 -0.01109 -0.00257 -0.01365 -0.00094 D7 2.03824 0.00008 -0.00456 -0.00599 -0.01056 2.02768 D8 -2.01001 -0.00037 -0.01270 -0.00761 -0.02033 -2.03034 D9 0.01238 -0.00068 -0.01243 -0.00018 -0.01265 -0.00027 D10 3.13979 -0.00013 0.00506 -0.00121 0.00384 -3.13956 D11 -0.03412 0.00105 0.03253 0.00311 0.03559 0.00146 D12 3.12666 0.00030 0.00887 0.00440 0.01328 3.13995 D13 3.12758 0.00033 0.00573 0.00650 0.01215 3.13973 D14 0.00518 -0.00042 -0.01792 0.00779 -0.01015 -0.00497 Item Value Threshold Converged? Maximum Force 0.002337 0.000450 NO RMS Force 0.000730 0.000300 NO Maximum Displacement 0.043289 0.001800 NO RMS Displacement 0.013841 0.001200 NO Predicted change in Energy=-1.015689D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.319476 4.027568 -1.350464 2 8 0 -3.495603 2.056741 -0.938730 3 6 0 -2.150670 2.614123 -1.029872 4 6 0 -3.702771 4.251569 -1.432740 5 6 0 -4.380978 3.113762 -1.196153 6 1 0 -1.675450 2.537674 -0.044109 7 1 0 -1.629931 2.128880 -1.865302 8 1 0 -5.405547 2.813596 -1.152406 9 1 0 -3.944119 5.266028 -1.666085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.331729 0.000000 3 C 1.459144 1.458707 0.000000 4 C 1.403728 2.259255 2.291844 0.000000 5 C 2.260231 1.402657 2.291628 1.345564 0.000000 6 H 2.083535 2.084370 1.096999 2.995958 2.996491 7 H 2.084597 2.084339 1.097531 2.998264 2.997667 8 H 3.322167 2.065520 3.263285 2.246286 1.068530 9 H 2.067091 3.321104 3.264019 1.068562 2.245870 6 7 8 9 6 H 0.000000 7 H 1.867064 0.000000 8 H 3.901035 3.902862 0.000000 9 H 3.901484 3.903441 2.900700 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 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 8 0 -0.310950 1.165327 0.000547 2 8 0 -0.304208 -1.166392 0.000266 3 6 0 -1.184628 -0.003342 -0.000473 4 6 0 1.004450 0.675251 -0.000576 5 6 0 1.007794 -0.670309 0.000371 6 1 0 -1.760048 -0.003873 -0.934442 7 1 0 -1.762476 -0.005083 0.932620 8 1 0 1.742243 -1.446413 -0.001106 9 1 0 1.735845 1.454279 0.000492 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6735597 8.3752753 4.3909665 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.0968592745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise2\Oxygenreactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.000681 0.000716 -0.008183 Ang= -0.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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. SCF Done: E(RPM6) = -0.880281073445E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9942 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000280983 0.000210162 -0.000041756 2 8 0.000006491 -0.000695409 0.000148261 3 6 -0.000751288 0.000713193 -0.000371801 4 6 0.000399807 -0.000260779 -0.000131767 5 6 0.000287878 0.000259324 0.000134780 6 1 0.000101189 -0.000136187 0.000163763 7 1 -0.000008085 0.000009608 0.000077543 8 1 0.000095834 0.000025371 -0.000061204 9 1 0.000149158 -0.000125284 0.000082181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000751288 RMS 0.000296607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000702737 RMS 0.000218383 Search for a local minimum. Step number 26 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 14 13 15 16 17 18 20 22 21 23 24 25 26 DE= -9.85D-05 DEPred=-1.02D-04 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 9.24D-02 DXNew= 1.7838D-01 2.7717D-01 Trust test= 9.70D-01 RLast= 9.24D-02 DXMaxT set to 1.78D-01 ITU= 1 -1 0 0 -1 1 0 0 0 0 1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00432 0.00576 0.01812 0.02146 0.03348 Eigenvalues --- 0.04514 0.04940 0.06587 0.07981 0.08514 Eigenvalues --- 0.11656 0.13703 0.21103 0.23078 0.23729 Eigenvalues --- 0.27654 0.29181 0.32844 0.37900 0.62216 Eigenvalues --- 0.71787 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 RFO step: Lambda=-3.60444950D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86140 0.05689 0.08171 Iteration 1 RMS(Cart)= 0.00146193 RMS(Int)= 0.00000960 Iteration 2 RMS(Cart)= 0.00000363 RMS(Int)= 0.00000848 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75738 -0.00019 0.00053 -0.00045 0.00008 2.75747 R2 2.65266 -0.00070 -0.00061 -0.00117 -0.00178 2.65088 R3 2.75656 -0.00009 -0.00023 -0.00064 -0.00088 2.75568 R4 2.65064 0.00002 0.00079 -0.00011 0.00067 2.65131 R5 2.07303 0.00020 -0.00060 0.00142 0.00082 2.07384 R6 2.07403 -0.00007 0.00028 -0.00083 -0.00055 2.07348 R7 2.54275 -0.00005 -0.00007 0.00003 -0.00004 2.54271 R8 2.01929 -0.00017 -0.00005 -0.00009 -0.00014 2.01915 R9 2.01923 -0.00010 0.00021 -0.00146 -0.00124 2.01798 A1 1.85611 -0.00030 -0.00017 -0.00209 -0.00223 1.85388 A2 1.85726 -0.00067 -0.00071 -0.00201 -0.00271 1.85456 A3 1.85168 0.00056 0.00043 0.00257 0.00301 1.85469 A4 1.89131 -0.00001 0.00053 0.00061 0.00114 1.89245 A5 1.89222 -0.00012 -0.00029 0.00080 0.00051 1.89273 A6 1.89298 -0.00018 -0.00046 -0.00067 -0.00114 1.89184 A7 1.89239 -0.00012 -0.00115 0.00075 -0.00040 1.89199 A8 2.03494 -0.00005 0.00091 -0.00349 -0.00257 2.03236 A9 1.92992 0.00017 0.00001 0.00119 0.00123 1.93115 A10 1.96803 -0.00020 0.00062 -0.00102 -0.00040 1.96763 A11 2.38523 0.00003 -0.00067 -0.00016 -0.00083 2.38440 A12 1.92981 0.00024 0.00034 0.00034 0.00070 1.93051 A13 1.96713 -0.00011 -0.00072 0.00227 0.00155 1.96868 A14 2.38625 -0.00013 0.00036 -0.00260 -0.00224 2.38400 D1 0.00177 -0.00001 0.00002 -0.00079 -0.00077 0.00100 D2 -2.02798 -0.00008 0.00008 -0.00162 -0.00155 -2.02953 D3 2.03128 0.00007 -0.00123 0.00179 0.00056 2.03184 D4 -0.00202 0.00004 -0.00016 0.00151 0.00135 -0.00067 D5 -3.14114 0.00000 0.00060 -0.00340 -0.00280 3.13924 D6 -0.00094 -0.00002 0.00012 -0.00015 -0.00003 -0.00097 D7 2.02768 0.00017 0.00074 0.00155 0.00229 2.02997 D8 -2.03034 -0.00011 0.00079 -0.00276 -0.00197 -2.03232 D9 -0.00027 0.00004 -0.00023 0.00110 0.00087 0.00060 D10 -3.13956 0.00000 0.00027 -0.00334 -0.00308 3.14055 D11 0.00146 -0.00005 0.00025 -0.00167 -0.00142 0.00004 D12 3.13995 0.00001 -0.00043 0.00432 0.00389 -3.13935 D13 3.13973 0.00000 -0.00077 0.00493 0.00416 -3.13929 D14 -0.00497 0.00007 -0.00145 0.01092 0.00947 0.00450 Item Value Threshold Converged? Maximum Force 0.000703 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.003133 0.001800 NO RMS Displacement 0.001463 0.001200 NO Predicted change in Energy=-4.379198D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.319425 4.028709 -1.351460 2 8 0 -3.495248 2.055449 -0.937472 3 6 0 -2.151918 2.615204 -1.030251 4 6 0 -3.702100 4.250668 -1.433642 5 6 0 -4.380212 3.113247 -1.195053 6 1 0 -1.675536 2.537472 -0.044669 7 1 0 -1.630901 2.128970 -1.864547 8 1 0 -5.404738 2.814894 -1.154064 9 1 0 -3.944467 5.265329 -1.664702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.334032 0.000000 3 C 1.459189 1.458242 0.000000 4 C 1.402787 2.260080 2.289221 0.000000 5 C 2.260394 1.403013 2.289214 1.345544 0.000000 6 H 2.084727 2.083458 1.097431 2.995205 2.995025 7 H 2.084786 2.083427 1.097239 2.996190 2.995953 8 H 3.321366 2.066355 3.261295 2.244680 1.067871 9 H 2.065941 3.321746 3.261736 1.068488 2.245418 6 7 8 9 6 H 0.000000 7 H 1.865697 0.000000 8 H 3.900599 3.900914 0.000000 9 H 3.900482 3.902470 2.897892 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 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 8 0 -0.304881 1.167909 0.000524 2 8 0 -0.310484 -1.166116 0.000123 3 6 0 -1.182852 0.002406 -0.000291 4 6 0 1.006731 0.670431 0.000017 5 6 0 1.003806 -0.675110 -0.000181 6 1 0 -1.759932 0.003409 -0.933742 7 1 0 -1.761517 0.003013 0.931954 8 1 0 1.735928 -1.452506 0.001107 9 1 0 1.742340 1.445378 -0.001769 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6877819 8.3649100 4.3915563 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.1038252389 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise2\Oxygenreactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000023 -0.000022 0.002421 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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. SCF Done: E(RPM6) = -0.880301706869E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9942 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000120695 -0.000392142 0.000097601 2 8 -0.000304573 0.000109308 -0.000034029 3 6 0.000314876 0.000096553 0.000056921 4 6 -0.000048155 0.000202507 0.000052864 5 6 0.000198692 0.000093682 -0.000114242 6 1 0.000043937 0.000072446 0.000057557 7 1 0.000069335 0.000026634 -0.000147383 8 1 -0.000198496 -0.000166814 0.000081448 9 1 0.000045079 -0.000042175 -0.000050737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392142 RMS 0.000151640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000248990 RMS 0.000107154 Search for a local minimum. Step number 27 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 14 13 15 16 17 18 20 22 21 23 24 25 26 27 DE= -2.06D-06 DEPred=-4.38D-06 R= 4.71D-01 Trust test= 4.71D-01 RLast= 1.43D-02 DXMaxT set to 1.78D-01 ITU= 0 1 -1 0 0 -1 1 0 0 0 0 1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 1 1 1 1 0 Eigenvalues --- 0.00501 0.00564 0.01818 0.02110 0.03336 Eigenvalues --- 0.04784 0.05808 0.06607 0.07858 0.08562 Eigenvalues --- 0.12678 0.14321 0.20792 0.23861 0.24464 Eigenvalues --- 0.27387 0.31913 0.33223 0.36683 0.59623 Eigenvalues --- 0.73950 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 RFO step: Lambda=-9.62215184D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.65251 0.33120 0.00889 0.00740 Iteration 1 RMS(Cart)= 0.00119595 RMS(Int)= 0.00000267 Iteration 2 RMS(Cart)= 0.00000222 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75747 -0.00025 0.00003 -0.00069 -0.00066 2.75681 R2 2.65088 0.00003 0.00057 -0.00039 0.00018 2.65106 R3 2.75568 0.00025 0.00028 0.00096 0.00123 2.75691 R4 2.65131 -0.00004 -0.00013 0.00000 -0.00013 2.65118 R5 2.07384 0.00007 -0.00035 0.00100 0.00065 2.07449 R6 2.07348 0.00013 0.00023 -0.00004 0.00019 2.07367 R7 2.54271 0.00002 0.00001 -0.00027 -0.00027 2.54244 R8 2.01915 -0.00004 0.00005 -0.00034 -0.00029 2.01886 R9 2.01798 0.00024 0.00046 0.00062 0.00108 2.01906 A1 1.85388 0.00025 0.00075 0.00023 0.00099 1.85487 A2 1.85456 0.00012 0.00087 -0.00086 0.00000 1.85456 A3 1.85469 -0.00022 -0.00100 0.00023 -0.00077 1.85392 A4 1.89245 -0.00002 -0.00035 -0.00020 -0.00054 1.89191 A5 1.89273 -0.00004 -0.00023 -0.00063 -0.00085 1.89188 A6 1.89184 0.00011 0.00032 -0.00047 -0.00015 1.89168 A7 1.89199 0.00010 0.00004 0.00129 0.00133 1.89332 A8 2.03236 0.00004 0.00103 -0.00019 0.00084 2.03321 A9 1.93115 -0.00010 -0.00043 -0.00021 -0.00064 1.93051 A10 1.96763 0.00001 0.00022 -0.00087 -0.00066 1.96698 A11 2.38440 0.00009 0.00020 0.00109 0.00129 2.38570 A12 1.93051 -0.00005 -0.00021 0.00062 0.00041 1.93092 A13 1.96868 -0.00010 -0.00062 -0.00164 -0.00226 1.96642 A14 2.38400 0.00014 0.00083 0.00102 0.00185 2.38585 D1 0.00100 0.00000 0.00014 -0.00010 0.00005 0.00104 D2 -2.02953 0.00000 0.00046 0.00042 0.00088 -2.02865 D3 2.03184 -0.00001 -0.00044 0.00121 0.00077 2.03261 D4 -0.00067 0.00000 -0.00032 0.00000 -0.00032 -0.00098 D5 3.13924 0.00002 0.00112 0.00212 0.00324 -3.14070 D6 -0.00097 0.00000 0.00007 0.00015 0.00022 -0.00075 D7 2.02997 -0.00008 -0.00069 -0.00019 -0.00088 2.02909 D8 -2.03232 0.00011 0.00083 0.00013 0.00096 -2.03135 D9 0.00060 0.00000 -0.00028 -0.00015 -0.00043 0.00017 D10 3.14055 0.00001 0.00108 0.00047 0.00155 -3.14108 D11 0.00004 0.00000 0.00038 0.00010 0.00048 0.00052 D12 -3.13935 -0.00002 -0.00144 -0.00074 -0.00218 -3.14153 D13 -3.13929 -0.00003 -0.00156 -0.00274 -0.00430 3.13959 D14 0.00450 -0.00004 -0.00338 -0.00358 -0.00696 -0.00246 Item Value Threshold Converged? Maximum Force 0.000249 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.003209 0.001800 NO RMS Displacement 0.001197 0.001200 YES Predicted change in Energy=-1.365985D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.319725 4.028180 -1.350691 2 8 0 -3.496042 2.055435 -0.938065 3 6 0 -2.151839 2.614863 -1.030431 4 6 0 -3.702330 4.251172 -1.432852 5 6 0 -4.380438 3.113690 -1.195333 6 1 0 -1.675968 2.537227 -0.044211 7 1 0 -1.630017 2.130208 -1.865273 8 1 0 -5.405010 2.813703 -1.152605 9 1 0 -3.943177 5.265464 -1.666401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.333603 0.000000 3 C 1.458841 1.458895 0.000000 4 C 1.402880 2.260228 2.289863 0.000000 5 C 2.259859 1.402942 2.289689 1.345403 0.000000 6 H 2.084287 2.084171 1.097775 2.995342 2.995254 7 H 2.083936 2.085032 1.097338 2.996658 2.996810 8 H 3.321622 2.065225 3.261531 2.245879 1.068441 9 H 2.065463 3.321850 3.261753 1.068335 2.245714 6 7 8 9 6 H 0.000000 7 H 1.866560 0.000000 8 H 3.900093 3.902004 0.000000 9 H 3.900642 3.901293 2.900357 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 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 8 0 -0.306962 1.166863 0.000277 2 8 0 -0.308143 -1.166739 0.000340 3 6 0 -1.183263 0.000539 -0.000160 4 6 0 1.005850 0.672296 -0.000413 5 6 0 1.005087 -0.673107 0.000018 6 1 0 -1.759784 0.000667 -0.934362 7 1 0 -1.761936 0.001801 0.932196 8 1 0 1.737413 -1.451094 -0.000160 9 1 0 1.739104 1.449262 0.000713 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6855474 8.3662262 4.3914715 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.1015420656 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise2\Oxygenreactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000043 0.000015 -0.000865 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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. SCF Done: E(RPM6) = -0.880309656540E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-08 -V/T= 0.9942 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000003017 -0.000103394 0.000049486 2 8 0.000206594 0.000157218 -0.000081029 3 6 0.000000916 0.000070716 0.000213292 4 6 0.000072264 0.000044387 -0.000131714 5 6 -0.000170251 -0.000183192 0.000063277 6 1 -0.000026862 -0.000007939 -0.000110837 7 1 -0.000050956 -0.000067106 -0.000035738 8 1 -0.000000353 0.000060924 -0.000015205 9 1 -0.000034369 0.000028387 0.000048468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213292 RMS 0.000097833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134583 RMS 0.000053787 Search for a local minimum. Step number 28 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 14 13 15 16 17 18 20 22 21 23 24 25 26 27 28 DE= -7.95D-07 DEPred=-1.37D-06 R= 5.82D-01 TightC=F SS= 1.41D+00 RLast= 1.04D-02 DXNew= 3.0000D-01 3.1220D-02 Trust test= 5.82D-01 RLast= 1.04D-02 DXMaxT set to 1.78D-01 ITU= 1 0 1 -1 0 0 -1 1 0 0 0 0 1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 1 1 1 1 0 Eigenvalues --- 0.00550 0.00625 0.01874 0.02344 0.03342 Eigenvalues --- 0.05028 0.06337 0.06884 0.08503 0.08623 Eigenvalues --- 0.12542 0.14297 0.22749 0.23372 0.25073 Eigenvalues --- 0.27440 0.31502 0.33593 0.37477 0.56791 Eigenvalues --- 0.74198 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-2.55890442D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.52574 0.31065 0.16130 0.00493 -0.00262 Iteration 1 RMS(Cart)= 0.00078388 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75681 -0.00007 0.00030 -0.00056 -0.00026 2.75655 R2 2.65106 0.00004 0.00023 -0.00031 -0.00007 2.65099 R3 2.75691 -0.00013 -0.00045 0.00019 -0.00026 2.75665 R4 2.65118 0.00000 -0.00002 -0.00006 -0.00008 2.65110 R5 2.07449 -0.00011 -0.00044 -0.00008 -0.00052 2.07398 R6 2.07367 0.00003 0.00001 0.00021 0.00023 2.07389 R7 2.54244 0.00008 0.00014 0.00005 0.00019 2.54263 R8 2.01886 0.00002 0.00017 -0.00013 0.00004 2.01890 R9 2.01906 -0.00002 -0.00030 0.00030 0.00000 2.01906 A1 1.85487 0.00003 -0.00011 0.00025 0.00015 1.85502 A2 1.85456 0.00012 0.00045 0.00003 0.00047 1.85503 A3 1.85392 -0.00003 -0.00012 -0.00011 -0.00024 1.85368 A4 1.89191 0.00003 0.00006 0.00034 0.00039 1.89230 A5 1.89188 0.00005 0.00028 -0.00012 0.00016 1.89204 A6 1.89168 0.00003 0.00020 0.00065 0.00085 1.89254 A7 1.89332 -0.00008 -0.00052 -0.00077 -0.00129 1.89203 A8 2.03321 0.00000 0.00008 0.00000 0.00009 2.03329 A9 1.93051 -0.00002 0.00010 -0.00001 0.00009 1.93060 A10 1.96698 0.00004 0.00040 -0.00017 0.00023 1.96721 A11 2.38570 -0.00002 -0.00050 0.00018 -0.00032 2.38538 A12 1.93092 -0.00010 -0.00032 -0.00015 -0.00047 1.93044 A13 1.96642 0.00011 0.00081 -0.00015 0.00066 1.96708 A14 2.38585 -0.00001 -0.00049 0.00031 -0.00019 2.38566 D1 0.00104 0.00001 -0.00012 -0.00087 -0.00099 0.00005 D2 -2.02865 -0.00002 -0.00032 -0.00173 -0.00205 -2.03070 D3 2.03261 -0.00008 -0.00066 -0.00188 -0.00254 2.03008 D4 -0.00098 -0.00001 0.00022 0.00079 0.00101 0.00003 D5 -3.14070 -0.00003 -0.00093 -0.00051 -0.00143 3.14105 D6 -0.00075 -0.00001 -0.00001 0.00065 0.00064 -0.00011 D7 2.02909 0.00002 0.00009 0.00131 0.00139 2.03049 D8 -2.03135 -0.00001 -0.00002 0.00123 0.00121 -2.03014 D9 0.00017 0.00001 0.00015 -0.00019 -0.00004 0.00013 D10 -3.14108 0.00002 -0.00027 -0.00067 -0.00093 3.14117 D11 0.00052 0.00000 -0.00024 -0.00038 -0.00062 -0.00010 D12 -3.14153 -0.00001 0.00032 0.00026 0.00058 -3.14095 D13 3.13959 0.00003 0.00130 0.00136 0.00266 -3.14093 D14 -0.00246 0.00002 0.00187 0.00199 0.00386 0.00140 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.002318 0.001800 NO RMS Displacement 0.000784 0.001200 YES Predicted change in Energy=-4.502353D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.319725 4.028222 -1.350210 2 8 0 -3.495785 2.055873 -0.937377 3 6 0 -2.151650 2.615085 -1.029885 4 6 0 -3.702263 4.250946 -1.433552 5 6 0 -4.380545 3.113581 -1.195415 6 1 0 -1.674774 2.537184 -0.044476 7 1 0 -1.631244 2.129890 -1.865453 8 1 0 -5.405181 2.813688 -1.153596 9 1 0 -3.943379 5.265473 -1.665897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.333176 0.000000 3 C 1.458703 1.458759 0.000000 4 C 1.402841 2.259905 2.289845 0.000000 5 C 2.259980 1.402900 2.289950 1.345502 0.000000 6 H 2.084250 2.084470 1.097501 2.996202 2.996346 7 H 2.084023 2.084063 1.097457 2.995754 2.995874 8 H 3.321714 2.065630 3.261934 2.245889 1.068440 9 H 2.065599 3.321539 3.261804 1.068357 2.245687 6 7 8 9 6 H 0.000000 7 H 1.866478 0.000000 8 H 3.901607 3.900888 0.000000 9 H 3.901172 3.900984 2.900098 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 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 8 0 -0.308214 1.166420 0.000058 2 8 0 -0.306938 -1.166756 -0.000028 3 6 0 -1.183343 -0.000612 -0.000037 4 6 0 1.005094 0.673283 0.000048 5 6 0 1.005907 -0.672219 -0.000078 6 1 0 -1.761154 -0.000732 -0.933119 7 1 0 -1.760565 -0.000961 0.933359 8 1 0 1.739289 -1.449210 0.000340 9 1 0 1.737703 1.450888 -0.000416 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6846818 8.3683384 4.3918200 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.1037237717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise2\Oxygenreactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000038 -0.000071 -0.000518 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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. SCF Done: E(RPM6) = -0.880313227584E-01 A.U. after 9 cycles NFock= 8 Conv=0.67D-08 -V/T= 0.9942 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000044177 0.000007288 0.000018176 2 8 0.000041417 -0.000019323 0.000033170 3 6 -0.000050036 0.000006105 -0.000031108 4 6 -0.000044783 0.000041709 0.000026415 5 6 -0.000021690 -0.000044438 -0.000025098 6 1 -0.000026436 -0.000003396 -0.000004477 7 1 0.000028707 -0.000023191 -0.000008919 8 1 0.000032857 0.000029822 0.000010438 9 1 -0.000004212 0.000005424 -0.000018597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050036 RMS 0.000028017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039472 RMS 0.000018097 Search for a local minimum. Step number 29 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 14 13 15 16 17 18 20 22 21 23 24 25 26 27 28 29 DE= -3.57D-07 DEPred=-4.50D-07 R= 7.93D-01 Trust test= 7.93D-01 RLast= 6.81D-03 DXMaxT set to 1.78D-01 ITU= 0 1 0 1 -1 0 0 -1 1 0 0 0 0 1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 1 1 1 1 0 Eigenvalues --- 0.00510 0.00757 0.01905 0.02402 0.03326 Eigenvalues --- 0.05654 0.06505 0.07018 0.08479 0.08655 Eigenvalues --- 0.12324 0.14649 0.22544 0.24966 0.25377 Eigenvalues --- 0.28502 0.30835 0.33661 0.37488 0.55326 Eigenvalues --- 0.73945 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-3.16770021D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.64637 0.18284 0.11024 0.05674 0.00382 Iteration 1 RMS(Cart)= 0.00022387 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75655 0.00002 0.00021 -0.00019 0.00002 2.75657 R2 2.65099 0.00004 0.00011 0.00004 0.00015 2.65113 R3 2.75665 -0.00003 -0.00007 -0.00004 -0.00012 2.75654 R4 2.65110 0.00002 0.00004 -0.00010 -0.00007 2.65103 R5 2.07398 -0.00002 0.00001 -0.00003 -0.00002 2.07396 R6 2.07389 0.00003 -0.00007 0.00008 0.00001 2.07391 R7 2.54263 0.00002 -0.00002 0.00007 0.00005 2.54268 R8 2.01890 0.00001 0.00005 -0.00005 0.00000 2.01890 R9 2.01906 -0.00004 -0.00010 -0.00004 -0.00014 2.01892 A1 1.85502 -0.00001 -0.00009 0.00006 -0.00003 1.85498 A2 1.85503 -0.00001 -0.00001 -0.00004 -0.00005 1.85498 A3 1.85368 0.00003 0.00004 0.00005 0.00009 1.85377 A4 1.89230 -0.00001 -0.00011 -0.00003 -0.00015 1.89216 A5 1.89204 0.00001 0.00003 0.00024 0.00028 1.89231 A6 1.89254 -0.00003 -0.00025 -0.00009 -0.00034 1.89220 A7 1.89203 0.00001 0.00026 -0.00009 0.00017 1.89219 A8 2.03329 0.00000 0.00003 -0.00007 -0.00004 2.03325 A9 1.93060 -0.00002 0.00000 -0.00013 -0.00013 1.93047 A10 1.96721 0.00001 0.00008 -0.00006 0.00002 1.96722 A11 2.38538 0.00001 -0.00008 0.00019 0.00011 2.38549 A12 1.93044 0.00002 0.00006 0.00007 0.00012 1.93057 A13 1.96708 0.00001 0.00004 0.00020 0.00024 1.96732 A14 2.38566 -0.00003 -0.00010 -0.00027 -0.00036 2.38530 D1 0.00005 -0.00001 0.00026 -0.00058 -0.00032 -0.00026 D2 -2.03070 0.00002 0.00058 -0.00048 0.00010 -2.03060 D3 2.03008 0.00002 0.00060 -0.00054 0.00006 2.03014 D4 0.00003 0.00001 -0.00022 0.00037 0.00015 0.00018 D5 3.14105 0.00001 0.00022 0.00057 0.00079 -3.14134 D6 -0.00011 0.00001 -0.00021 0.00057 0.00036 0.00025 D7 2.03049 0.00000 -0.00044 0.00052 0.00007 2.03056 D8 -2.03014 -0.00002 -0.00040 0.00031 -0.00009 -2.03023 D9 0.00013 -0.00001 0.00008 -0.00037 -0.00028 -0.00015 D10 3.14117 0.00000 0.00024 0.00011 0.00034 3.14151 D11 -0.00010 0.00000 0.00009 -0.00001 0.00008 -0.00002 D12 -3.14095 -0.00001 -0.00012 -0.00064 -0.00076 3.14148 D13 -3.14093 0.00000 -0.00050 -0.00027 -0.00078 3.14148 D14 0.00140 -0.00001 -0.00071 -0.00091 -0.00162 -0.00022 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000622 0.001800 YES RMS Displacement 0.000224 0.001200 YES Predicted change in Energy=-5.796106D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4587 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4028 -DE/DX = 0.0 ! ! R3 R(2,3) 1.4588 -DE/DX = 0.0 ! ! R4 R(2,5) 1.4029 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0975 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0975 -DE/DX = 0.0 ! ! R7 R(4,5) 1.3455 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0684 -DE/DX = 0.0 ! ! R9 R(5,8) 1.0684 -DE/DX = 0.0 ! ! A1 A(3,1,4) 106.2846 -DE/DX = 0.0 ! ! A2 A(3,2,5) 106.2854 -DE/DX = 0.0 ! ! A3 A(1,3,2) 106.2083 -DE/DX = 0.0 ! ! A4 A(1,3,6) 108.421 -DE/DX = 0.0 ! ! A5 A(1,3,7) 108.4057 -DE/DX = 0.0 ! ! A6 A(2,3,6) 108.4345 -DE/DX = 0.0 ! ! A7 A(2,3,7) 108.4051 -DE/DX = 0.0 ! ! A8 A(6,3,7) 116.4991 -DE/DX = 0.0 ! ! A9 A(1,4,5) 110.6154 -DE/DX = 0.0 ! ! A10 A(1,4,9) 112.7126 -DE/DX = 0.0 ! ! A11 A(5,4,9) 136.672 -DE/DX = 0.0 ! ! A12 A(2,5,4) 110.6063 -DE/DX = 0.0 ! ! A13 A(2,5,8) 112.7052 -DE/DX = 0.0 ! ! A14 A(4,5,8) 136.6884 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) 0.003 -DE/DX = 0.0 ! ! D2 D(4,1,3,6) -116.3507 -DE/DX = 0.0 ! ! D3 D(4,1,3,7) 116.3149 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 0.0016 -DE/DX = 0.0 ! ! D5 D(3,1,4,9) -180.0308 -DE/DX = 0.0 ! ! D6 D(5,2,3,1) -0.0062 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 116.3383 -DE/DX = 0.0 ! ! D8 D(5,2,3,7) -116.3186 -DE/DX = 0.0 ! ! D9 D(3,2,5,4) 0.0074 -DE/DX = 0.0 ! ! D10 D(3,2,5,8) 179.9758 -DE/DX = 0.0 ! ! D11 D(1,4,5,2) -0.0058 -DE/DX = 0.0 ! ! D12 D(1,4,5,8) 180.0368 -DE/DX = 0.0 ! ! D13 D(9,4,5,2) 180.0378 -DE/DX = 0.0 ! ! D14 D(9,4,5,8) 0.0803 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.319725 4.028222 -1.350210 2 8 0 -3.495785 2.055873 -0.937377 3 6 0 -2.151650 2.615085 -1.029885 4 6 0 -3.702263 4.250946 -1.433552 5 6 0 -4.380545 3.113581 -1.195415 6 1 0 -1.674774 2.537184 -0.044476 7 1 0 -1.631244 2.129890 -1.865453 8 1 0 -5.405181 2.813688 -1.153596 9 1 0 -3.943379 5.265473 -1.665897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.333176 0.000000 3 C 1.458703 1.458759 0.000000 4 C 1.402841 2.259905 2.289845 0.000000 5 C 2.259980 1.402900 2.289950 1.345502 0.000000 6 H 2.084250 2.084470 1.097501 2.996202 2.996346 7 H 2.084023 2.084063 1.097457 2.995754 2.995874 8 H 3.321714 2.065630 3.261934 2.245889 1.068440 9 H 2.065599 3.321539 3.261804 1.068357 2.245687 6 7 8 9 6 H 0.000000 7 H 1.866478 0.000000 8 H 3.901607 3.900888 0.000000 9 H 3.901172 3.900984 2.900098 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 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 8 0 -0.308214 1.166420 0.000058 2 8 0 -0.306938 -1.166756 -0.000028 3 6 0 -1.183343 -0.000612 -0.000037 4 6 0 1.005094 0.673283 0.000048 5 6 0 1.005907 -0.672219 -0.000078 6 1 0 -1.761154 -0.000732 -0.933119 7 1 0 -1.760565 -0.000961 0.933359 8 1 0 1.739289 -1.449210 0.000340 9 1 0 1.737703 1.450888 -0.000416 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6846818 8.3683384 4.3918200 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18424 -1.07430 -0.98205 -0.88867 -0.81684 Alpha occ. eigenvalues -- -0.66272 -0.63580 -0.58503 -0.58046 -0.50997 Alpha occ. eigenvalues -- -0.49665 -0.47089 -0.46540 -0.32462 Alpha virt. eigenvalues -- 0.02396 0.04729 0.06922 0.09754 0.14995 Alpha virt. eigenvalues -- 0.16278 0.17399 0.18073 0.19875 0.20036 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18424 -1.07430 -0.98205 -0.88867 -0.81684 1 1 O 1S 0.48049 -0.62717 -0.15190 -0.36153 0.13940 2 1PX 0.07070 -0.06803 0.26710 -0.16022 -0.40033 3 1PY -0.21670 0.09014 0.05792 -0.17381 -0.06506 4 1PZ -0.00001 0.00001 -0.00001 0.00000 0.00001 5 2 O 1S 0.48024 0.62735 -0.15198 -0.36157 -0.13937 6 1PX 0.07044 0.06799 0.26706 -0.16032 0.40046 7 1PY 0.21672 0.09030 -0.05762 0.17361 -0.06467 8 1PZ 0.00000 -0.00001 -0.00001 0.00002 0.00001 9 3 C 1S 0.32599 0.00004 -0.42050 0.48804 -0.00009 10 1PX 0.19674 0.00017 0.02622 -0.12653 -0.00014 11 1PY 0.00017 -0.24415 0.00000 -0.00003 0.29845 12 1PZ 0.00003 -0.00001 -0.00004 0.00004 0.00001 13 4 C 1S 0.30241 -0.15628 0.46786 0.20705 -0.35744 14 1PX -0.18266 0.14627 0.06725 0.16025 -0.01291 15 1PY -0.07679 -0.11877 -0.13131 -0.21931 -0.26197 16 1PZ -0.00001 0.00001 -0.00004 -0.00002 0.00006 17 5 C 1S 0.30232 0.15649 0.46776 0.20709 0.35753 18 1PX -0.18268 -0.14619 0.06709 0.15998 0.01317 19 1PY 0.07664 -0.11884 0.13146 0.21946 -0.26194 20 1PZ 0.00002 0.00001 0.00003 0.00002 0.00006 21 6 H 1S 0.09980 0.00000 -0.19039 0.25360 -0.00003 22 7 H 1S 0.09986 0.00001 -0.19042 0.25361 -0.00005 23 8 H 1S 0.06459 0.06347 0.19131 0.07323 0.27375 24 9 H 1S 0.06463 -0.06341 0.19141 0.07325 -0.27372 6 7 8 9 10 O O O O O Eigenvalues -- -0.66272 -0.63580 -0.58503 -0.58046 -0.50997 1 1 O 1S -0.18844 0.00005 -0.17696 -0.08039 -0.14013 2 1PX 0.04369 0.00011 0.44719 -0.36517 0.00760 3 1PY -0.33249 0.00006 -0.02642 -0.12138 -0.33893 4 1PZ 0.00004 0.40557 0.00010 0.00010 -0.00029 5 2 O 1S -0.18844 0.00000 -0.17728 0.07961 -0.13988 6 1PX 0.04326 -0.00017 0.44548 0.36737 0.00718 7 1PY 0.33251 -0.00003 0.02739 -0.12090 0.33826 8 1PZ 0.00000 0.40546 0.00005 0.00015 -0.00004 9 3 C 1S -0.12188 -0.00007 0.15394 0.00031 0.07271 10 1PX 0.32929 0.00004 -0.33044 -0.00096 0.40822 11 1PY 0.00014 -0.00016 -0.00102 0.37327 0.00037 12 1PZ 0.00007 0.59810 0.00004 0.00031 0.00011 13 4 C 1S -0.10194 -0.00002 -0.01717 0.19194 -0.04037 14 1PX -0.26807 -0.00005 -0.32799 0.33039 0.09666 15 1PY -0.29031 0.00000 0.22215 0.13451 0.42782 16 1PZ 0.00007 0.21990 0.00009 -0.00008 -0.00026 17 5 C 1S -0.10194 0.00004 -0.01631 -0.19209 -0.04048 18 1PX -0.26831 0.00020 -0.32622 -0.33211 0.09727 19 1PY 0.28999 -0.00008 -0.22313 0.13325 -0.42775 20 1PZ -0.00003 0.21986 0.00004 -0.00004 -0.00010 21 6 H 1S -0.18080 -0.32915 0.20746 0.00031 -0.12916 22 7 H 1S -0.18063 0.32918 0.20739 0.00062 -0.12886 23 8 H 1S -0.30203 0.00019 -0.04792 -0.33270 0.26280 24 9 H 1S -0.30209 -0.00008 -0.04948 0.33237 0.26276 11 12 13 14 15 O O O O V Eigenvalues -- -0.49665 -0.47089 -0.46540 -0.32462 0.02396 1 1 O 1S 0.19791 0.00002 0.00003 0.00001 -0.00003 2 1PX -0.13555 -0.00015 0.00003 0.00002 0.00003 3 1PY 0.59986 0.00005 0.00016 -0.00010 0.00008 4 1PZ 0.00002 0.30046 -0.67732 0.48939 -0.20233 5 2 O 1S -0.19807 -0.00007 0.00000 0.00001 0.00001 6 1PX 0.13497 0.00006 0.00003 -0.00004 0.00001 7 1PY 0.60040 0.00042 0.00004 0.00004 -0.00001 8 1PZ -0.00017 0.29958 0.67777 0.48940 0.20231 9 3 C 1S 0.00006 0.00003 -0.00002 -0.00002 0.00007 10 1PX 0.00034 0.00017 -0.00007 0.00000 0.00012 11 1PY -0.23910 0.00000 -0.00003 -0.00002 0.00008 12 1PZ 0.00017 -0.41915 -0.00022 -0.13221 0.00000 13 4 C 1S -0.07720 0.00008 -0.00005 -0.00012 0.00013 14 1PX 0.19890 0.00023 -0.00005 -0.00007 0.00010 15 1PY 0.03556 0.00019 -0.00009 0.00000 0.00013 16 1PZ -0.00018 0.47721 -0.20199 -0.47325 0.67754 17 5 C 1S 0.07714 -0.00012 -0.00002 0.00010 0.00012 18 1PX -0.19890 -0.00009 -0.00006 0.00007 0.00012 19 1PY 0.03487 -0.00007 0.00010 -0.00002 -0.00009 20 1PZ -0.00022 0.47694 0.20265 -0.47327 -0.67754 21 6 H 1S -0.00020 0.30738 0.00020 0.16665 -0.00001 22 7 H 1S 0.00007 -0.30757 -0.00015 -0.16668 0.00000 23 8 H 1S -0.08359 0.00005 -0.00004 -0.00002 -0.00012 24 9 H 1S 0.08384 0.00015 -0.00006 0.00005 -0.00015 16 17 18 19 20 V V V V V Eigenvalues -- 0.04729 0.06922 0.09754 0.14995 0.16278 1 1 O 1S -0.19788 -0.16545 0.02511 0.03024 -0.02512 2 1PX 0.02140 -0.15085 0.40135 0.41743 -0.08880 3 1PY 0.31890 0.41134 0.14717 0.00779 -0.07912 4 1PZ 0.00004 0.00009 0.00007 0.00000 -0.00002 5 2 O 1S 0.19792 -0.16536 0.02512 -0.03025 0.02511 6 1PX -0.02169 -0.15042 0.40153 -0.41747 0.08877 7 1PY 0.31906 -0.41137 -0.14676 0.00736 -0.07898 8 1PZ -0.00005 0.00004 -0.00001 -0.00001 -0.00001 9 3 C 1S -0.00010 0.31454 0.27099 -0.00007 0.00012 10 1PX -0.00042 0.45199 0.45140 -0.00017 -0.00010 11 1PY 0.66802 0.00038 0.00022 0.43596 -0.12342 12 1PZ 0.00008 -0.00018 -0.00014 0.00009 -0.00007 13 4 C 1S 0.10331 0.14858 -0.12626 -0.32229 -0.43198 14 1PX -0.28653 -0.30129 0.35566 0.33619 -0.20771 15 1PY 0.16554 0.09366 -0.10670 -0.05541 0.45081 16 1PZ -0.00010 -0.00008 -0.00012 0.00003 0.00012 17 5 C 1S -0.10334 0.14847 -0.12613 0.32231 0.43221 18 1PX 0.28648 -0.30111 0.35562 -0.33615 0.20720 19 1PY 0.16588 -0.09395 0.10718 -0.05583 0.45081 20 1PZ 0.00002 0.00007 0.00009 0.00006 0.00011 21 6 H 1S 0.00006 -0.08643 0.06828 0.00012 -0.00022 22 7 H 1S 0.00003 -0.08626 0.06842 0.00003 -0.00012 23 8 H 1S 0.12357 -0.00950 -0.13967 -0.09881 -0.21145 24 9 H 1S -0.12358 -0.00959 -0.13961 0.09874 0.21115 21 22 23 24 V V V V Eigenvalues -- 0.17399 0.18073 0.19875 0.20036 1 1 O 1S -0.03116 0.00002 0.02844 -0.00199 2 1PX -0.07030 0.00006 0.00168 0.08978 3 1PY 0.00989 0.00005 -0.06884 0.05216 4 1PZ -0.00012 -0.07771 0.00001 -0.00004 5 2 O 1S -0.03115 0.00001 -0.02844 -0.00173 6 1PX -0.07013 0.00015 -0.00083 0.08983 7 1PY -0.01003 -0.00008 -0.06926 -0.05151 8 1PZ -0.00012 -0.07771 0.00001 0.00002 9 3 C 1S -0.50714 0.00079 0.00031 0.07303 10 1PX 0.38864 -0.00030 0.00018 0.03512 11 1PY 0.00006 -0.00013 -0.05721 0.00027 12 1PZ 0.00086 0.67015 0.00001 0.00009 13 4 C 1S -0.00079 0.00004 0.05919 -0.31114 14 1PX -0.06062 0.00006 0.30079 -0.16638 15 1PY 0.00467 0.00008 0.40422 -0.30453 16 1PZ 0.00003 0.00879 -0.00010 0.00022 17 5 C 1S -0.00060 0.00007 -0.06185 -0.31032 18 1PX -0.06042 0.00015 -0.30261 -0.16403 19 1PY -0.00446 0.00000 0.40650 0.30115 20 1PZ 0.00000 0.00879 -0.00008 -0.00021 21 6 H 1S 0.53399 0.51820 -0.00010 -0.02578 22 7 H 1S 0.53248 -0.51974 -0.00012 -0.02592 23 8 H 1S 0.04302 -0.00017 0.48572 0.51722 24 9 H 1S 0.04314 -0.00013 -0.48128 0.52148 Density Matrix: 1 2 3 4 5 1 1 O 1S 1.85902 2 1PX -0.09544 1.24113 3 1PY 0.25522 -0.03598 1.38713 4 1PZ 0.00002 -0.00002 -0.00007 1.90604 5 2 O 1S 0.02511 -0.05278 0.00373 0.00001 1.85905 6 1PX -0.05279 -0.02846 0.03185 -0.00001 -0.09515 7 1PY -0.00378 -0.03206 0.16155 0.00004 -0.25530 8 1PZ 0.00000 0.00001 -0.00003 0.06979 0.00002 9 3 C 1S 0.05911 -0.20696 -0.33600 -0.00005 0.05911 10 1PX 0.15108 -0.17749 -0.51577 -0.00005 0.15131 11 1PY 0.23518 -0.41439 -0.46067 -0.00004 -0.23499 12 1PZ 0.00000 -0.00001 0.00003 0.10416 -0.00004 13 4 C 1S 0.08954 0.38966 -0.17367 0.00000 0.01901 14 1PX -0.28327 -0.66134 0.34779 0.00004 0.03944 15 1PY 0.10395 0.28712 0.00830 0.00003 -0.03295 16 1PZ 0.00000 0.00000 0.00003 0.27554 0.00000 17 5 C 1S 0.01903 0.01399 0.06813 0.00005 0.08951 18 1PX 0.03942 -0.04916 -0.02501 0.00003 -0.28314 19 1PY 0.03301 -0.05087 0.03678 -0.00002 -0.10424 20 1PZ -0.00001 -0.00001 0.00004 -0.27281 0.00001 21 6 H 1S 0.00114 -0.00139 0.04300 0.08067 0.00115 22 7 H 1S 0.00113 -0.00140 0.04300 -0.08065 0.00113 23 8 H 1S 0.02525 0.06045 -0.04974 -0.00003 -0.00830 24 9 H 1S -0.00830 -0.01643 0.03816 0.00001 0.02525 6 7 8 9 10 6 1PX 1.24106 7 1PY 0.03584 1.38719 8 1PZ 0.00001 0.00005 1.90606 9 3 C 1S -0.20733 0.33580 -0.00006 1.13020 10 1PX -0.17847 0.51606 -0.00004 -0.13993 0.87934 11 1PY 0.41469 -0.45971 0.00002 -0.00008 0.00010 12 1PZ 0.00005 -0.00012 0.10416 -0.00001 0.00002 13 4 C 1S 0.01407 -0.06810 -0.00006 0.01965 0.00201 14 1PX -0.04924 0.02492 -0.00004 -0.04057 0.00979 15 1PY 0.05078 0.03685 -0.00002 0.04779 0.02948 16 1PZ 0.00002 0.00000 -0.27278 0.00000 -0.00001 17 5 C 1S 0.38942 0.17406 -0.00003 0.01963 0.00205 18 1PX -0.66069 -0.34851 0.00003 -0.04050 0.00990 19 1PY -0.28785 0.00759 0.00005 -0.04784 -0.02947 20 1PZ 0.00003 0.00004 0.27551 0.00002 0.00004 21 6 H 1S -0.00132 -0.04301 0.08068 0.56193 -0.39644 22 7 H 1S -0.00135 -0.04300 -0.08064 0.56187 -0.39618 23 8 H 1S -0.01638 -0.03818 0.00001 0.04953 0.06476 24 9 H 1S 0.06039 0.04981 0.00004 0.04953 0.06469 11 12 13 14 15 11 1PY 0.69036 12 1PZ -0.00003 1.10178 13 4 C 1S 0.04323 0.00000 1.12104 14 1PX 0.07300 0.00000 0.13656 0.84527 15 1PY -0.01519 -0.00001 0.02744 0.10778 0.97998 16 1PZ 0.00002 -0.01178 0.00011 0.00001 -0.00005 17 5 C 1S -0.04324 0.00001 0.34076 0.01667 -0.51349 18 1PX -0.07298 -0.00002 0.01608 0.16200 -0.04132 19 1PY -0.01530 0.00000 0.51347 0.04215 -0.57227 20 1PZ 0.00004 -0.01177 0.00019 0.00010 0.00002 21 6 H 1S -0.00014 -0.69548 0.02758 -0.04463 0.01027 22 7 H 1S -0.00025 0.69568 0.02759 -0.04462 0.01027 23 8 H 1S -0.07577 -0.00002 -0.03993 0.02817 0.03270 24 9 H 1S 0.07585 0.00000 0.62075 0.51232 0.53978 16 17 18 19 20 16 1PZ 1.08171 17 5 C 1S -0.00019 1.12109 18 1PX -0.00008 0.13660 0.84548 19 1PY 0.00001 -0.02730 -0.10793 0.97974 20 1PZ 0.91798 -0.00011 0.00000 -0.00004 1.08171 21 6 H 1S -0.00911 0.02758 -0.04461 -0.01031 -0.00913 22 7 H 1S 0.00912 0.02757 -0.04462 -0.01032 0.00912 23 8 H 1S 0.00008 0.62076 0.51286 -0.53925 0.00021 24 9 H 1S -0.00024 -0.03991 0.02822 -0.03264 -0.00009 21 22 23 24 21 6 H 1S 0.86705 22 7 H 1S -0.05562 0.86708 23 8 H 1S -0.00166 -0.00165 0.81072 24 9 H 1S -0.00165 -0.00166 0.02455 0.81075 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 1.85902 2 1PX 0.00000 1.24113 3 1PY 0.00000 0.00000 1.38713 4 1PZ 0.00000 0.00000 0.00000 1.90604 5 2 O 1S 0.00000 0.00000 0.00000 0.00000 1.85905 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.24106 7 1PY 0.00000 1.38719 8 1PZ 0.00000 0.00000 1.90606 9 3 C 1S 0.00000 0.00000 0.00000 1.13020 10 1PX 0.00000 0.00000 0.00000 0.00000 0.87934 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.69036 12 1PZ 0.00000 1.10178 13 4 C 1S 0.00000 0.00000 1.12104 14 1PX 0.00000 0.00000 0.00000 0.84527 15 1PY 0.00000 0.00000 0.00000 0.00000 0.97998 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.08171 17 5 C 1S 0.00000 1.12109 18 1PX 0.00000 0.00000 0.84548 19 1PY 0.00000 0.00000 0.00000 0.97974 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.08171 21 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 21 6 H 1S 0.86705 22 7 H 1S 0.00000 0.86708 23 8 H 1S 0.00000 0.00000 0.81072 24 9 H 1S 0.00000 0.00000 0.00000 0.81075 Gross orbital populations: 1 1 1 O 1S 1.85902 2 1PX 1.24113 3 1PY 1.38713 4 1PZ 1.90604 5 2 O 1S 1.85905 6 1PX 1.24106 7 1PY 1.38719 8 1PZ 1.90606 9 3 C 1S 1.13020 10 1PX 0.87934 11 1PY 0.69036 12 1PZ 1.10178 13 4 C 1S 1.12104 14 1PX 0.84527 15 1PY 0.97998 16 1PZ 1.08171 17 5 C 1S 1.12109 18 1PX 0.84548 19 1PY 0.97974 20 1PZ 1.08171 21 6 H 1S 0.86705 22 7 H 1S 0.86708 23 8 H 1S 0.81072 24 9 H 1S 0.81075 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.393319 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.393359 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.801688 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.028010 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.028027 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867052 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 O 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.867080 0.000000 0.000000 8 H 0.000000 0.810717 0.000000 9 H 0.000000 0.000000 0.810748 Mulliken charges: 1 1 O -0.393319 2 O -0.393359 3 C 0.198312 4 C -0.028010 5 C -0.028027 6 H 0.132948 7 H 0.132920 8 H 0.189283 9 H 0.189252 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.393319 2 O -0.393359 3 C 0.464179 4 C 0.161243 5 C 0.161256 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3960 Y= 0.0003 Z= -0.0002 Tot= 0.3960 N-N= 1.171037237717D+02 E-N=-1.997900243727D+02 KE=-1.523819269014D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.184242 -0.968068 2 O -1.074300 -0.819380 3 O -0.982054 -0.883925 4 O -0.888674 -0.756566 5 O -0.816835 -0.678266 6 O -0.662724 -0.555697 7 O -0.635795 -0.525267 8 O -0.585034 -0.417083 9 O -0.580463 -0.466699 10 O -0.509967 -0.395683 11 O -0.496651 -0.285007 12 O -0.470890 -0.400970 13 O -0.465399 -0.252216 14 O -0.324618 -0.214271 15 V 0.023959 -0.208784 16 V 0.047285 -0.141177 17 V 0.069225 -0.101651 18 V 0.097538 -0.085550 19 V 0.149945 -0.060794 20 V 0.162781 -0.154398 21 V 0.173986 -0.233464 22 V 0.180726 -0.205808 23 V 0.198749 -0.178668 24 V 0.200364 -0.206310 Total kinetic energy from orbitals=-1.523819269014D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RPM6|ZDO|C3H4O2|MP3214|01-Dec-2016 |0||# opt=calcfc freq pm6 geom=connectivity gfprint integral=grid=ultr afine pop=full||Title Card Required||0,1|O,-2.3197252796,4.0282222519, -1.3502095172|O,-3.4957851686,2.0558725448,-0.9373773078|C,-2.15164962 55,2.6150852323,-1.0298845274|C,-3.7022630367,4.2509464616,-1.43355216 03|C,-4.3805449594,3.1135807472,-1.1954146589|H,-1.674773923,2.5371835 637,-0.0444759859|H,-1.6312435456,2.1298895577,-1.8654533267|H,-5.4051 80816,2.813687704,-1.1535958805|H,-3.9433788255,5.2654734268,-1.665896 8553||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0880313|RMSD=6.728e-009 |RMSF=2.802e-005|Dipole=-0.1345009,0.0760079,-0.0202047|PG=C01 [X(C3H4 O2)]||@ IF YOU DON'T HAVE THE LAW - ARGUE THE FACTS. IF YOU DON'T HAVE THE FACTS - ARGUE THE LAW. IF YOU DON'T HAVE EITHER - POUND THE TABLE. Job cpu time: 0 days 0 hours 0 minutes 54.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 01 20:57:40 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 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; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise2\Oxygenreactant.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,-2.3197252796,4.0282222519,-1.3502095172 O,0,-3.4957851686,2.0558725448,-0.9373773078 C,0,-2.1516496255,2.6150852323,-1.0298845274 C,0,-3.7022630367,4.2509464616,-1.4335521603 C,0,-4.3805449594,3.1135807472,-1.1954146589 H,0,-1.674773923,2.5371835637,-0.0444759859 H,0,-1.6312435456,2.1298895577,-1.8654533267 H,0,-5.405180816,2.813687704,-1.1535958805 H,0,-3.9433788255,5.2654734268,-1.6658968553 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4587 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4028 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.4588 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.4029 calculate D2E/DX2 analytically ! ! R5 R(3,6) 1.0975 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0975 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.3455 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.0684 calculate D2E/DX2 analytically ! ! R9 R(5,8) 1.0684 calculate D2E/DX2 analytically ! ! A1 A(3,1,4) 106.2846 calculate D2E/DX2 analytically ! ! A2 A(3,2,5) 106.2854 calculate D2E/DX2 analytically ! ! A3 A(1,3,2) 106.2083 calculate D2E/DX2 analytically ! ! A4 A(1,3,6) 108.421 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 108.4057 calculate D2E/DX2 analytically ! ! A6 A(2,3,6) 108.4345 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 108.4051 calculate D2E/DX2 analytically ! ! A8 A(6,3,7) 116.4991 calculate D2E/DX2 analytically ! ! A9 A(1,4,5) 110.6154 calculate D2E/DX2 analytically ! ! A10 A(1,4,9) 112.7126 calculate D2E/DX2 analytically ! ! A11 A(5,4,9) 136.672 calculate D2E/DX2 analytically ! ! A12 A(2,5,4) 110.6063 calculate D2E/DX2 analytically ! ! A13 A(2,5,8) 112.7052 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 136.6884 calculate D2E/DX2 analytically ! ! D1 D(4,1,3,2) 0.003 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,6) -116.3507 calculate D2E/DX2 analytically ! ! D3 D(4,1,3,7) 116.3149 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 0.0016 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,9) 179.9692 calculate D2E/DX2 analytically ! ! D6 D(5,2,3,1) -0.0062 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) 116.3383 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,7) -116.3186 calculate D2E/DX2 analytically ! ! D9 D(3,2,5,4) 0.0074 calculate D2E/DX2 analytically ! ! D10 D(3,2,5,8) 179.9758 calculate D2E/DX2 analytically ! ! D11 D(1,4,5,2) -0.0058 calculate D2E/DX2 analytically ! ! D12 D(1,4,5,8) -179.9632 calculate D2E/DX2 analytically ! ! D13 D(9,4,5,2) -179.9622 calculate D2E/DX2 analytically ! ! D14 D(9,4,5,8) 0.0803 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 8 0 -2.319725 4.028222 -1.350210 2 8 0 -3.495785 2.055873 -0.937377 3 6 0 -2.151650 2.615085 -1.029885 4 6 0 -3.702263 4.250946 -1.433552 5 6 0 -4.380545 3.113581 -1.195415 6 1 0 -1.674774 2.537184 -0.044476 7 1 0 -1.631244 2.129890 -1.865453 8 1 0 -5.405181 2.813688 -1.153596 9 1 0 -3.943379 5.265473 -1.665897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.333176 0.000000 3 C 1.458703 1.458759 0.000000 4 C 1.402841 2.259905 2.289845 0.000000 5 C 2.259980 1.402900 2.289950 1.345502 0.000000 6 H 2.084250 2.084470 1.097501 2.996202 2.996346 7 H 2.084023 2.084063 1.097457 2.995754 2.995874 8 H 3.321714 2.065630 3.261934 2.245889 1.068440 9 H 2.065599 3.321539 3.261804 1.068357 2.245687 6 7 8 9 6 H 0.000000 7 H 1.866478 0.000000 8 H 3.901607 3.900888 0.000000 9 H 3.901172 3.900984 2.900098 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 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 8 0 -0.308214 1.166420 0.000058 2 8 0 -0.306938 -1.166756 -0.000028 3 6 0 -1.183343 -0.000612 -0.000037 4 6 0 1.005094 0.673283 0.000048 5 6 0 1.005907 -0.672219 -0.000078 6 1 0 -1.761154 -0.000732 -0.933119 7 1 0 -1.760565 -0.000961 0.933359 8 1 0 1.739289 -1.449210 0.000340 9 1 0 1.737703 1.450888 -0.000416 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6846818 8.3683384 4.3918200 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom O1 Shell 1 SP 6 bf 1 - 4 -0.582440412917 2.204213702296 0.000109466538 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O2 Shell 2 SP 6 bf 5 - 8 -0.580029602481 -2.204849463883 -0.000053118046 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.236194323060 -0.001156769212 -0.000069383630 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.899352577276 1.272319898401 0.000090262014 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 1.900888832329 -1.270310600652 -0.000147493397 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 21 - 21 -3.328099637488 -0.001383709221 -1.763339881164 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 22 - 22 -3.326985029102 -0.001815904621 1.763793005853 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 23 - 23 3.286779365990 -2.738610072149 0.000642762894 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 24 - 24 3.283782904507 2.741780607463 -0.000786985437 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.1037237717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise2\Oxygenreactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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. SCF Done: E(RPM6) = -0.880313227584E-01 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 0.9942 Range of M.O.s used for correlation: 1 24 NBasis= 24 NAE= 14 NBE= 14 NFC= 0 NFV= 0 NROrb= 24 NOA= 14 NOB= 14 NVA= 10 NVB= 10 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871704. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 30. LinEq1: Iter= 0 NonCon= 30 RMS=3.88D-01 Max=3.59D+00 NDo= 30 AX will form 30 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=6.38D-02 Max=3.12D-01 NDo= 30 LinEq1: Iter= 2 NonCon= 30 RMS=8.77D-03 Max=4.05D-02 NDo= 30 LinEq1: Iter= 3 NonCon= 30 RMS=1.11D-03 Max=5.99D-03 NDo= 30 LinEq1: Iter= 4 NonCon= 30 RMS=1.30D-04 Max=5.31D-04 NDo= 30 LinEq1: Iter= 5 NonCon= 30 RMS=1.44D-05 Max=6.84D-05 NDo= 30 LinEq1: Iter= 6 NonCon= 30 RMS=1.23D-06 Max=6.41D-06 NDo= 30 LinEq1: Iter= 7 NonCon= 12 RMS=1.47D-07 Max=8.17D-07 NDo= 30 LinEq1: Iter= 8 NonCon= 1 RMS=1.12D-08 Max=5.92D-08 NDo= 30 LinEq1: Iter= 9 NonCon= 0 RMS=9.28D-10 Max=4.29D-09 NDo= 30 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 30.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18424 -1.07430 -0.98205 -0.88867 -0.81684 Alpha occ. eigenvalues -- -0.66272 -0.63580 -0.58503 -0.58046 -0.50997 Alpha occ. eigenvalues -- -0.49665 -0.47089 -0.46540 -0.32462 Alpha virt. eigenvalues -- 0.02396 0.04729 0.06922 0.09754 0.14995 Alpha virt. eigenvalues -- 0.16278 0.17399 0.18073 0.19875 0.20036 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18424 -1.07430 -0.98205 -0.88867 -0.81684 1 1 O 1S 0.48049 -0.62717 -0.15190 -0.36153 0.13940 2 1PX 0.07070 -0.06803 0.26710 -0.16022 -0.40033 3 1PY -0.21670 0.09014 0.05792 -0.17381 -0.06506 4 1PZ -0.00001 0.00001 -0.00001 0.00000 0.00001 5 2 O 1S 0.48024 0.62735 -0.15198 -0.36157 -0.13937 6 1PX 0.07044 0.06799 0.26706 -0.16032 0.40046 7 1PY 0.21672 0.09030 -0.05762 0.17361 -0.06467 8 1PZ 0.00000 -0.00001 -0.00001 0.00002 0.00001 9 3 C 1S 0.32599 0.00004 -0.42050 0.48804 -0.00009 10 1PX 0.19674 0.00017 0.02622 -0.12653 -0.00014 11 1PY 0.00017 -0.24415 0.00000 -0.00003 0.29845 12 1PZ 0.00003 -0.00001 -0.00004 0.00004 0.00001 13 4 C 1S 0.30241 -0.15628 0.46786 0.20705 -0.35744 14 1PX -0.18266 0.14627 0.06725 0.16025 -0.01291 15 1PY -0.07679 -0.11877 -0.13131 -0.21931 -0.26197 16 1PZ -0.00001 0.00001 -0.00004 -0.00002 0.00006 17 5 C 1S 0.30232 0.15649 0.46776 0.20709 0.35753 18 1PX -0.18268 -0.14619 0.06709 0.15998 0.01317 19 1PY 0.07664 -0.11884 0.13146 0.21946 -0.26194 20 1PZ 0.00002 0.00001 0.00003 0.00002 0.00006 21 6 H 1S 0.09980 0.00000 -0.19039 0.25360 -0.00003 22 7 H 1S 0.09986 0.00001 -0.19042 0.25361 -0.00005 23 8 H 1S 0.06459 0.06347 0.19131 0.07323 0.27375 24 9 H 1S 0.06463 -0.06341 0.19141 0.07325 -0.27372 6 7 8 9 10 O O O O O Eigenvalues -- -0.66272 -0.63580 -0.58503 -0.58046 -0.50997 1 1 O 1S -0.18844 0.00005 -0.17696 -0.08039 -0.14013 2 1PX 0.04369 0.00011 0.44719 -0.36517 0.00760 3 1PY -0.33249 0.00006 -0.02642 -0.12138 -0.33893 4 1PZ 0.00004 0.40557 0.00010 0.00010 -0.00029 5 2 O 1S -0.18844 0.00000 -0.17728 0.07961 -0.13988 6 1PX 0.04326 -0.00017 0.44548 0.36737 0.00718 7 1PY 0.33251 -0.00003 0.02739 -0.12090 0.33826 8 1PZ 0.00000 0.40546 0.00005 0.00015 -0.00004 9 3 C 1S -0.12188 -0.00007 0.15394 0.00031 0.07271 10 1PX 0.32929 0.00004 -0.33044 -0.00096 0.40822 11 1PY 0.00014 -0.00016 -0.00102 0.37327 0.00037 12 1PZ 0.00007 0.59810 0.00004 0.00031 0.00011 13 4 C 1S -0.10194 -0.00002 -0.01717 0.19194 -0.04037 14 1PX -0.26807 -0.00005 -0.32799 0.33039 0.09666 15 1PY -0.29031 0.00000 0.22215 0.13451 0.42782 16 1PZ 0.00007 0.21990 0.00009 -0.00008 -0.00026 17 5 C 1S -0.10194 0.00004 -0.01631 -0.19209 -0.04048 18 1PX -0.26831 0.00020 -0.32622 -0.33211 0.09727 19 1PY 0.28999 -0.00008 -0.22313 0.13325 -0.42775 20 1PZ -0.00003 0.21986 0.00004 -0.00004 -0.00010 21 6 H 1S -0.18080 -0.32915 0.20746 0.00031 -0.12916 22 7 H 1S -0.18063 0.32918 0.20739 0.00062 -0.12886 23 8 H 1S -0.30203 0.00019 -0.04792 -0.33270 0.26280 24 9 H 1S -0.30209 -0.00008 -0.04948 0.33237 0.26276 11 12 13 14 15 O O O O V Eigenvalues -- -0.49665 -0.47089 -0.46540 -0.32462 0.02396 1 1 O 1S 0.19791 0.00002 0.00003 0.00001 -0.00003 2 1PX -0.13555 -0.00015 0.00003 0.00002 0.00003 3 1PY 0.59986 0.00005 0.00016 -0.00010 0.00008 4 1PZ 0.00002 0.30046 -0.67732 0.48939 -0.20233 5 2 O 1S -0.19807 -0.00007 0.00000 0.00001 0.00001 6 1PX 0.13497 0.00006 0.00003 -0.00004 0.00001 7 1PY 0.60040 0.00042 0.00004 0.00004 -0.00001 8 1PZ -0.00017 0.29958 0.67777 0.48940 0.20231 9 3 C 1S 0.00006 0.00003 -0.00002 -0.00002 0.00007 10 1PX 0.00034 0.00017 -0.00007 0.00000 0.00012 11 1PY -0.23910 0.00000 -0.00003 -0.00002 0.00008 12 1PZ 0.00017 -0.41915 -0.00022 -0.13221 0.00000 13 4 C 1S -0.07720 0.00008 -0.00005 -0.00012 0.00013 14 1PX 0.19890 0.00023 -0.00005 -0.00007 0.00010 15 1PY 0.03556 0.00019 -0.00009 0.00000 0.00013 16 1PZ -0.00018 0.47721 -0.20199 -0.47325 0.67754 17 5 C 1S 0.07714 -0.00012 -0.00002 0.00010 0.00012 18 1PX -0.19890 -0.00009 -0.00006 0.00007 0.00012 19 1PY 0.03487 -0.00007 0.00010 -0.00002 -0.00009 20 1PZ -0.00022 0.47694 0.20265 -0.47327 -0.67754 21 6 H 1S -0.00020 0.30738 0.00020 0.16665 -0.00001 22 7 H 1S 0.00007 -0.30757 -0.00015 -0.16668 0.00000 23 8 H 1S -0.08359 0.00005 -0.00004 -0.00002 -0.00012 24 9 H 1S 0.08384 0.00015 -0.00006 0.00005 -0.00015 16 17 18 19 20 V V V V V Eigenvalues -- 0.04729 0.06922 0.09754 0.14995 0.16278 1 1 O 1S -0.19788 -0.16545 0.02511 0.03024 -0.02512 2 1PX 0.02140 -0.15085 0.40135 0.41743 -0.08880 3 1PY 0.31890 0.41134 0.14717 0.00779 -0.07912 4 1PZ 0.00004 0.00009 0.00007 0.00000 -0.00002 5 2 O 1S 0.19792 -0.16536 0.02512 -0.03025 0.02511 6 1PX -0.02169 -0.15042 0.40153 -0.41747 0.08877 7 1PY 0.31906 -0.41137 -0.14676 0.00736 -0.07898 8 1PZ -0.00005 0.00004 -0.00001 -0.00001 -0.00001 9 3 C 1S -0.00010 0.31454 0.27099 -0.00007 0.00012 10 1PX -0.00042 0.45199 0.45140 -0.00017 -0.00010 11 1PY 0.66802 0.00038 0.00022 0.43596 -0.12342 12 1PZ 0.00008 -0.00018 -0.00014 0.00009 -0.00007 13 4 C 1S 0.10331 0.14858 -0.12626 -0.32229 -0.43198 14 1PX -0.28653 -0.30129 0.35566 0.33619 -0.20771 15 1PY 0.16554 0.09366 -0.10670 -0.05541 0.45081 16 1PZ -0.00010 -0.00008 -0.00012 0.00003 0.00012 17 5 C 1S -0.10334 0.14847 -0.12613 0.32231 0.43221 18 1PX 0.28648 -0.30111 0.35562 -0.33615 0.20720 19 1PY 0.16588 -0.09395 0.10718 -0.05583 0.45081 20 1PZ 0.00002 0.00007 0.00009 0.00006 0.00011 21 6 H 1S 0.00006 -0.08643 0.06828 0.00012 -0.00022 22 7 H 1S 0.00003 -0.08626 0.06842 0.00003 -0.00012 23 8 H 1S 0.12357 -0.00950 -0.13967 -0.09881 -0.21145 24 9 H 1S -0.12358 -0.00959 -0.13961 0.09874 0.21115 21 22 23 24 V V V V Eigenvalues -- 0.17399 0.18073 0.19875 0.20036 1 1 O 1S -0.03116 0.00002 0.02844 -0.00199 2 1PX -0.07030 0.00006 0.00168 0.08978 3 1PY 0.00989 0.00005 -0.06884 0.05216 4 1PZ -0.00012 -0.07771 0.00001 -0.00004 5 2 O 1S -0.03115 0.00001 -0.02844 -0.00173 6 1PX -0.07013 0.00015 -0.00082 0.08983 7 1PY -0.01003 -0.00008 -0.06926 -0.05151 8 1PZ -0.00012 -0.07771 0.00001 0.00002 9 3 C 1S -0.50714 0.00079 0.00031 0.07303 10 1PX 0.38864 -0.00030 0.00018 0.03512 11 1PY 0.00006 -0.00013 -0.05721 0.00027 12 1PZ 0.00086 0.67015 0.00001 0.00009 13 4 C 1S -0.00079 0.00004 0.05919 -0.31114 14 1PX -0.06062 0.00006 0.30079 -0.16638 15 1PY 0.00467 0.00008 0.40422 -0.30453 16 1PZ 0.00003 0.00879 -0.00010 0.00022 17 5 C 1S -0.00060 0.00007 -0.06185 -0.31032 18 1PX -0.06042 0.00015 -0.30261 -0.16403 19 1PY -0.00446 0.00000 0.40650 0.30114 20 1PZ 0.00000 0.00879 -0.00008 -0.00021 21 6 H 1S 0.53399 0.51820 -0.00010 -0.02578 22 7 H 1S 0.53248 -0.51974 -0.00012 -0.02592 23 8 H 1S 0.04302 -0.00017 0.48572 0.51722 24 9 H 1S 0.04314 -0.00013 -0.48128 0.52148 Density Matrix: 1 2 3 4 5 1 1 O 1S 1.85902 2 1PX -0.09544 1.24113 3 1PY 0.25522 -0.03598 1.38713 4 1PZ 0.00002 -0.00002 -0.00007 1.90604 5 2 O 1S 0.02511 -0.05278 0.00373 0.00001 1.85905 6 1PX -0.05279 -0.02846 0.03185 -0.00001 -0.09515 7 1PY -0.00378 -0.03206 0.16155 0.00004 -0.25530 8 1PZ 0.00000 0.00001 -0.00003 0.06979 0.00002 9 3 C 1S 0.05911 -0.20696 -0.33600 -0.00005 0.05911 10 1PX 0.15108 -0.17749 -0.51577 -0.00005 0.15131 11 1PY 0.23518 -0.41439 -0.46067 -0.00004 -0.23499 12 1PZ 0.00000 -0.00001 0.00003 0.10416 -0.00004 13 4 C 1S 0.08954 0.38966 -0.17367 0.00000 0.01901 14 1PX -0.28327 -0.66134 0.34779 0.00004 0.03944 15 1PY 0.10395 0.28712 0.00830 0.00003 -0.03295 16 1PZ 0.00000 0.00000 0.00003 0.27554 0.00000 17 5 C 1S 0.01903 0.01399 0.06813 0.00005 0.08951 18 1PX 0.03942 -0.04916 -0.02501 0.00003 -0.28314 19 1PY 0.03301 -0.05087 0.03678 -0.00002 -0.10424 20 1PZ -0.00001 -0.00001 0.00004 -0.27281 0.00001 21 6 H 1S 0.00114 -0.00139 0.04300 0.08067 0.00115 22 7 H 1S 0.00113 -0.00140 0.04300 -0.08065 0.00113 23 8 H 1S 0.02525 0.06045 -0.04974 -0.00003 -0.00830 24 9 H 1S -0.00830 -0.01643 0.03816 0.00001 0.02525 6 7 8 9 10 6 1PX 1.24106 7 1PY 0.03584 1.38719 8 1PZ 0.00001 0.00005 1.90606 9 3 C 1S -0.20733 0.33580 -0.00006 1.13020 10 1PX -0.17847 0.51606 -0.00004 -0.13993 0.87934 11 1PY 0.41469 -0.45971 0.00002 -0.00008 0.00010 12 1PZ 0.00005 -0.00012 0.10416 -0.00001 0.00002 13 4 C 1S 0.01407 -0.06810 -0.00006 0.01965 0.00201 14 1PX -0.04924 0.02492 -0.00004 -0.04057 0.00979 15 1PY 0.05078 0.03685 -0.00002 0.04779 0.02948 16 1PZ 0.00002 0.00000 -0.27278 0.00000 -0.00001 17 5 C 1S 0.38942 0.17406 -0.00003 0.01963 0.00205 18 1PX -0.66069 -0.34851 0.00003 -0.04050 0.00990 19 1PY -0.28785 0.00759 0.00005 -0.04784 -0.02947 20 1PZ 0.00003 0.00004 0.27551 0.00002 0.00004 21 6 H 1S -0.00132 -0.04301 0.08068 0.56193 -0.39644 22 7 H 1S -0.00135 -0.04300 -0.08064 0.56187 -0.39618 23 8 H 1S -0.01638 -0.03818 0.00001 0.04953 0.06476 24 9 H 1S 0.06039 0.04981 0.00004 0.04953 0.06469 11 12 13 14 15 11 1PY 0.69036 12 1PZ -0.00003 1.10178 13 4 C 1S 0.04323 0.00000 1.12104 14 1PX 0.07300 0.00000 0.13656 0.84527 15 1PY -0.01519 -0.00001 0.02744 0.10778 0.97998 16 1PZ 0.00002 -0.01178 0.00011 0.00001 -0.00005 17 5 C 1S -0.04324 0.00001 0.34076 0.01667 -0.51349 18 1PX -0.07298 -0.00002 0.01608 0.16200 -0.04132 19 1PY -0.01530 0.00000 0.51347 0.04215 -0.57227 20 1PZ 0.00004 -0.01177 0.00019 0.00010 0.00002 21 6 H 1S -0.00014 -0.69548 0.02758 -0.04463 0.01027 22 7 H 1S -0.00025 0.69568 0.02759 -0.04462 0.01027 23 8 H 1S -0.07577 -0.00002 -0.03993 0.02817 0.03270 24 9 H 1S 0.07585 0.00000 0.62075 0.51232 0.53978 16 17 18 19 20 16 1PZ 1.08171 17 5 C 1S -0.00019 1.12109 18 1PX -0.00008 0.13660 0.84548 19 1PY 0.00001 -0.02730 -0.10793 0.97974 20 1PZ 0.91798 -0.00011 0.00000 -0.00004 1.08171 21 6 H 1S -0.00911 0.02758 -0.04461 -0.01031 -0.00913 22 7 H 1S 0.00912 0.02757 -0.04462 -0.01032 0.00912 23 8 H 1S 0.00008 0.62076 0.51286 -0.53925 0.00021 24 9 H 1S -0.00024 -0.03991 0.02822 -0.03264 -0.00009 21 22 23 24 21 6 H 1S 0.86705 22 7 H 1S -0.05562 0.86708 23 8 H 1S -0.00166 -0.00165 0.81072 24 9 H 1S -0.00165 -0.00166 0.02455 0.81075 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 1.85902 2 1PX 0.00000 1.24113 3 1PY 0.00000 0.00000 1.38713 4 1PZ 0.00000 0.00000 0.00000 1.90604 5 2 O 1S 0.00000 0.00000 0.00000 0.00000 1.85905 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.24106 7 1PY 0.00000 1.38719 8 1PZ 0.00000 0.00000 1.90606 9 3 C 1S 0.00000 0.00000 0.00000 1.13020 10 1PX 0.00000 0.00000 0.00000 0.00000 0.87934 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.69036 12 1PZ 0.00000 1.10178 13 4 C 1S 0.00000 0.00000 1.12104 14 1PX 0.00000 0.00000 0.00000 0.84527 15 1PY 0.00000 0.00000 0.00000 0.00000 0.97998 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.08171 17 5 C 1S 0.00000 1.12109 18 1PX 0.00000 0.00000 0.84548 19 1PY 0.00000 0.00000 0.00000 0.97974 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.08171 21 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 21 6 H 1S 0.86705 22 7 H 1S 0.00000 0.86708 23 8 H 1S 0.00000 0.00000 0.81072 24 9 H 1S 0.00000 0.00000 0.00000 0.81075 Gross orbital populations: 1 1 1 O 1S 1.85902 2 1PX 1.24113 3 1PY 1.38713 4 1PZ 1.90604 5 2 O 1S 1.85905 6 1PX 1.24106 7 1PY 1.38719 8 1PZ 1.90606 9 3 C 1S 1.13020 10 1PX 0.87934 11 1PY 0.69036 12 1PZ 1.10178 13 4 C 1S 1.12104 14 1PX 0.84527 15 1PY 0.97998 16 1PZ 1.08171 17 5 C 1S 1.12109 18 1PX 0.84548 19 1PY 0.97974 20 1PZ 1.08171 21 6 H 1S 0.86705 22 7 H 1S 0.86708 23 8 H 1S 0.81072 24 9 H 1S 0.81075 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.393319 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.393359 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.801688 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.028010 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.028027 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867052 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 O 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.867080 0.000000 0.000000 8 H 0.000000 0.810717 0.000000 9 H 0.000000 0.000000 0.810748 Mulliken charges: 1 1 O -0.393319 2 O -0.393359 3 C 0.198312 4 C -0.028010 5 C -0.028027 6 H 0.132948 7 H 0.132920 8 H 0.189283 9 H 0.189252 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.393319 2 O -0.393359 3 C 0.464179 4 C 0.161243 5 C 0.161256 APT charges: 1 1 O -0.592814 2 O -0.592828 3 C 0.361059 4 C 0.081435 5 C 0.081385 6 H 0.094074 7 H 0.094020 8 H 0.236858 9 H 0.236814 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.592814 2 O -0.592828 3 C 0.549153 4 C 0.318249 5 C 0.318244 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3960 Y= 0.0003 Z= -0.0002 Tot= 0.3960 N-N= 1.171037237717D+02 E-N=-1.997900243775D+02 KE=-1.523819269065D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.184242 -0.968068 2 O -1.074300 -0.819380 3 O -0.982054 -0.883925 4 O -0.888674 -0.756566 5 O -0.816835 -0.678266 6 O -0.662724 -0.555697 7 O -0.635795 -0.525267 8 O -0.585034 -0.417083 9 O -0.580463 -0.466699 10 O -0.509967 -0.395683 11 O -0.496651 -0.285007 12 O -0.470890 -0.400970 13 O -0.465399 -0.252216 14 O -0.324618 -0.214271 15 V 0.023959 -0.208784 16 V 0.047285 -0.141177 17 V 0.069225 -0.101651 18 V 0.097538 -0.085550 19 V 0.149945 -0.060794 20 V 0.162781 -0.154398 21 V 0.173986 -0.233464 22 V 0.180726 -0.205808 23 V 0.198749 -0.178668 24 V 0.200364 -0.206310 Total kinetic energy from orbitals=-1.523819269065D+01 Exact polarizability: 32.810 -0.011 47.206 0.001 0.006 11.150 Approx polarizability: 25.496 -0.010 38.701 0.001 0.004 6.708 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.5203 -2.6228 -0.0197 0.0018 0.1344 3.8685 Low frequencies --- 215.3426 404.7111 695.3813 Diagonal vibrational polarizability: 4.3745191 5.1833070 21.5852172 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 -- 215.3425 404.7111 695.3813 Red. masses -- 2.8368 2.9006 6.8751 Frc consts -- 0.0775 0.2799 1.9587 IR Inten -- 31.2879 0.0000 0.7691 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.20 0.00 0.00 -0.15 0.01 0.37 0.00 2 8 0.00 0.00 0.20 0.00 0.00 0.15 0.01 -0.37 0.00 3 6 0.00 0.00 -0.20 0.00 0.00 0.00 0.28 0.00 0.00 4 6 0.00 0.00 -0.11 0.00 0.00 0.24 -0.20 0.02 0.00 5 6 0.00 0.00 -0.11 0.00 0.00 -0.24 -0.20 -0.02 0.00 6 1 0.41 0.00 -0.46 0.00 -0.06 0.00 0.36 0.00 -0.03 7 1 -0.42 0.00 -0.46 0.00 0.06 0.00 0.36 0.00 0.03 8 1 0.00 0.00 -0.21 0.00 0.00 -0.65 0.20 0.34 0.00 9 1 0.00 0.00 -0.21 0.00 0.00 0.65 0.20 -0.34 0.00 4 5 6 A A A Frequencies -- 793.4696 797.9144 826.1907 Red. masses -- 1.5050 8.3758 1.1867 Frc consts -- 0.5583 3.1419 0.4773 IR Inten -- 0.0014 5.3955 81.1601 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 -0.01 -0.23 0.17 0.00 0.00 0.00 -0.02 2 8 0.00 0.00 0.01 0.23 0.17 0.00 0.00 0.00 -0.02 3 6 0.00 0.00 0.00 0.00 0.26 0.00 0.00 0.00 -0.01 4 6 0.00 0.00 0.15 -0.28 -0.33 0.00 0.00 0.00 0.09 5 6 0.00 0.00 -0.15 0.28 -0.33 0.00 0.00 0.00 0.09 6 1 0.00 0.01 0.00 0.00 -0.10 0.00 -0.01 0.00 -0.01 7 1 0.00 -0.01 0.00 0.00 -0.10 0.00 0.01 0.00 -0.01 8 1 0.00 0.00 0.69 0.31 -0.30 0.00 0.00 0.00 -0.70 9 1 0.00 0.00 -0.69 -0.31 -0.30 0.00 0.00 0.00 -0.70 7 8 9 A A A Frequencies -- 977.3461 987.8831 1023.1774 Red. masses -- 2.3216 1.4895 1.0389 Frc consts -- 1.3066 0.8565 0.6408 IR Inten -- 78.9592 2.8876 0.0008 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.15 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 2 8 0.01 0.15 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 3 6 0.00 -0.24 0.00 0.00 0.00 0.19 0.00 0.00 0.00 4 6 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 5 6 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 1 0.00 -0.36 0.00 0.64 0.00 -0.27 0.00 0.71 0.00 7 1 0.00 -0.36 0.00 -0.64 0.00 -0.27 0.00 -0.71 0.00 8 1 -0.41 -0.38 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 9 1 0.42 -0.38 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 1045.9867 1047.3024 1121.3406 Red. masses -- 2.1353 6.2445 2.4447 Frc consts -- 1.3765 4.0355 1.8111 IR Inten -- 27.2700 57.9873 2.1397 Atom AN X Y Z X Y Z X Y Z 1 8 -0.07 -0.06 0.00 -0.24 -0.07 0.00 0.04 -0.15 0.00 2 8 -0.07 0.07 0.00 0.24 -0.06 0.00 0.04 0.15 0.00 3 6 0.28 0.00 0.00 0.01 0.27 0.00 0.12 0.00 0.00 4 6 -0.03 0.02 0.00 0.34 0.00 0.00 -0.16 -0.01 0.00 5 6 -0.02 -0.02 0.00 -0.34 -0.01 0.00 -0.16 0.01 0.00 6 1 0.24 0.00 -0.02 0.01 -0.36 0.00 0.15 0.00 -0.04 7 1 0.24 0.00 0.02 0.01 -0.35 0.00 0.15 0.00 0.04 8 1 -0.46 -0.42 0.00 -0.39 -0.15 0.00 0.37 0.53 0.00 9 1 -0.46 0.43 0.00 0.36 -0.12 0.00 0.37 -0.53 0.00 13 14 15 A A A Frequencies -- 1181.2631 1197.7618 1284.5115 Red. masses -- 3.2850 1.2760 1.1298 Frc consts -- 2.7007 1.0786 1.0983 IR Inten -- 145.7598 2.5956 3.3507 Atom AN X Y Z X Y Z X Y Z 1 8 0.21 0.00 0.00 0.04 0.05 0.00 0.03 0.00 0.00 2 8 0.21 0.00 0.00 -0.04 0.05 0.00 0.03 0.00 0.00 3 6 -0.15 0.00 0.00 0.00 -0.01 0.00 0.09 0.00 0.00 4 6 -0.18 0.00 0.00 0.07 -0.05 0.00 -0.03 0.00 0.00 5 6 -0.18 0.00 0.00 -0.07 -0.05 0.00 -0.03 0.00 0.00 6 1 0.10 0.00 -0.11 0.00 -0.42 0.00 -0.57 0.00 0.41 7 1 0.10 0.00 0.11 0.00 -0.42 0.00 -0.57 0.00 -0.41 8 1 -0.52 -0.35 0.00 0.40 0.39 0.00 -0.04 -0.02 0.00 9 1 -0.52 0.35 0.00 -0.40 0.39 0.00 -0.04 0.02 0.00 16 17 18 A A A Frequencies -- 1307.0127 1698.8009 2659.4398 Red. masses -- 1.6738 7.5831 1.0965 Frc consts -- 1.6847 12.8938 4.5693 IR Inten -- 27.2420 18.5076 39.0483 Atom AN X Y Z X Y Z X Y Z 1 8 0.06 -0.05 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 2 8 -0.06 -0.05 0.00 0.01 0.02 0.00 0.00 0.00 0.00 3 6 0.00 0.15 0.00 -0.03 0.00 0.00 0.00 0.00 0.09 4 6 -0.09 0.06 0.00 -0.02 0.55 0.00 0.00 0.00 0.00 5 6 0.09 0.06 0.00 -0.02 -0.55 0.00 0.00 0.00 0.00 6 1 0.00 -0.63 0.00 -0.02 0.00 -0.02 -0.41 0.00 -0.58 7 1 0.00 -0.63 0.00 -0.02 0.00 0.02 0.40 0.00 -0.58 8 1 -0.19 -0.19 0.00 0.38 -0.24 0.00 0.00 0.00 0.00 9 1 0.19 -0.19 0.00 0.38 0.24 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 2696.9653 2770.7149 2784.5017 Red. masses -- 1.0398 1.0757 1.0954 Frc consts -- 4.4559 4.8656 5.0040 IR Inten -- 32.7907 236.7103 131.3308 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.03 0.04 0.00 0.04 0.05 0.00 5 6 0.00 0.00 0.00 -0.03 0.04 0.00 0.04 -0.05 0.00 6 1 0.37 0.00 0.60 0.00 0.00 0.00 0.01 0.00 0.02 7 1 0.37 0.00 -0.60 0.00 0.00 0.00 0.01 0.00 -0.02 8 1 0.02 -0.02 0.00 0.50 -0.51 0.00 -0.48 0.50 0.00 9 1 0.02 0.02 0.00 -0.49 -0.50 0.00 -0.49 -0.51 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 207.80741 215.66303 410.93242 X -0.00162 1.00000 0.00000 Y 1.00000 0.00162 -0.00002 Z 0.00002 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.41680 0.40162 0.21077 Rotational constants (GHZ): 8.68468 8.36834 4.39182 Zero-point vibrational energy 164588.3 (Joules/Mol) 39.33755 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 309.83 582.29 1000.50 1141.62 1148.02 (Kelvin) 1188.70 1406.18 1421.34 1472.12 1504.94 1506.83 1613.36 1699.57 1723.31 1848.12 1880.50 2444.19 3826.34 3880.33 3986.44 4006.27 Zero-point correction= 0.062688 (Hartree/Particle) Thermal correction to Energy= 0.066965 Thermal correction to Enthalpy= 0.067909 Thermal correction to Gibbs Free Energy= 0.035755 Sum of electronic and zero-point Energies= -0.025343 Sum of electronic and thermal Energies= -0.021067 Sum of electronic and thermal Enthalpies= -0.020122 Sum of electronic and thermal Free Energies= -0.052276 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 42.021 14.831 67.673 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.425 Vibrational 40.244 8.870 4.509 Vibration 1 0.645 1.818 1.998 Vibration 2 0.770 1.460 0.945 Q Log10(Q) Ln(Q) Total Bot 0.357958D-16 -16.446168 -37.868701 Total V=0 0.244581D+13 12.388423 28.525398 Vib (Bot) 0.306716D-28 -28.513263 -65.654214 Vib (Bot) 1 0.920331D+00 -0.036056 -0.083022 Vib (Bot) 2 0.438880D+00 -0.357654 -0.823529 Vib (V=0) 0.209569D+01 0.321328 0.739885 Vib (V=0) 1 0.154738D+01 0.189597 0.436564 Vib (V=0) 2 0.116529D+01 0.066435 0.152973 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.485792D+05 4.686450 10.790950 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000044177 0.000007289 0.000018178 2 8 0.000041416 -0.000019323 0.000033172 3 6 -0.000050036 0.000006105 -0.000031110 4 6 -0.000044782 0.000041709 0.000026412 5 6 -0.000021691 -0.000044438 -0.000025096 6 1 -0.000026437 -0.000003395 -0.000004477 7 1 0.000028708 -0.000023191 -0.000008919 8 1 0.000032857 0.000029821 0.000010438 9 1 -0.000004212 0.000005424 -0.000018597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050036 RMS 0.000028017 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000039472 RMS 0.000018098 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. ITU= 0 Eigenvalues --- 0.00541 0.00919 0.02380 0.02708 0.05656 Eigenvalues --- 0.07578 0.07802 0.08288 0.08822 0.09277 Eigenvalues --- 0.18557 0.23974 0.25102 0.25624 0.27007 Eigenvalues --- 0.27874 0.30407 0.33115 0.34815 0.43317 Eigenvalues --- 0.69001 Angle between quadratic step and forces= 63.11 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021274 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75655 0.00002 0.00000 0.00000 0.00000 2.75655 R2 2.65099 0.00004 0.00000 0.00013 0.00013 2.65111 R3 2.75665 -0.00003 0.00000 -0.00010 -0.00010 2.75655 R4 2.65110 0.00002 0.00000 0.00001 0.00001 2.65111 R5 2.07398 -0.00002 0.00000 0.00000 0.00000 2.07398 R6 2.07389 0.00003 0.00000 0.00008 0.00008 2.07398 R7 2.54263 0.00002 0.00000 0.00003 0.00003 2.54266 R8 2.01890 0.00001 0.00000 0.00002 0.00002 2.01892 R9 2.01906 -0.00004 0.00000 -0.00014 -0.00014 2.01892 A1 1.85502 -0.00001 0.00000 -0.00005 -0.00005 1.85496 A2 1.85503 -0.00001 0.00000 -0.00007 -0.00007 1.85496 A3 1.85368 0.00003 0.00000 0.00011 0.00011 1.85380 A4 1.89230 -0.00001 0.00000 -0.00008 -0.00008 1.89223 A5 1.89204 0.00001 0.00000 0.00019 0.00019 1.89223 A6 1.89254 -0.00003 0.00000 -0.00031 -0.00031 1.89223 A7 1.89203 0.00001 0.00000 0.00020 0.00020 1.89223 A8 2.03329 0.00000 0.00000 -0.00010 -0.00010 2.03320 A9 1.93060 -0.00002 0.00000 -0.00008 -0.00008 1.93053 A10 1.96721 0.00001 0.00000 0.00004 0.00004 1.96725 A11 2.38538 0.00001 0.00000 0.00004 0.00004 2.38541 A12 1.93044 0.00002 0.00000 0.00008 0.00008 1.93053 A13 1.96708 0.00001 0.00000 0.00017 0.00017 1.96725 A14 2.38566 -0.00003 0.00000 -0.00025 -0.00025 2.38541 D1 0.00005 -0.00001 0.00000 -0.00005 -0.00005 0.00000 D2 -2.03070 0.00002 0.00000 0.00029 0.00029 -2.03041 D3 2.03008 0.00002 0.00000 0.00033 0.00033 2.03041 D4 0.00003 0.00001 0.00000 -0.00003 -0.00003 0.00000 D5 3.14105 0.00001 0.00000 0.00054 0.00054 -3.14159 D6 -0.00011 0.00001 0.00000 0.00011 0.00011 0.00000 D7 2.03049 0.00000 0.00000 -0.00008 -0.00008 2.03041 D8 -2.03014 -0.00002 0.00000 -0.00027 -0.00027 -2.03041 D9 0.00013 -0.00001 0.00000 -0.00013 -0.00013 0.00000 D10 3.14117 0.00000 0.00000 0.00042 0.00042 -3.14159 D11 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D12 -3.14095 -0.00001 0.00000 -0.00064 -0.00064 3.14159 D13 -3.14093 0.00000 0.00000 -0.00066 -0.00066 3.14159 D14 0.00140 -0.00001 0.00000 -0.00140 -0.00140 0.00000 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000580 0.001800 YES RMS Displacement 0.000213 0.001200 YES Predicted change in Energy=-4.958883D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4587 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4028 -DE/DX = 0.0 ! ! R3 R(2,3) 1.4588 -DE/DX = 0.0 ! ! R4 R(2,5) 1.4029 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0975 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0975 -DE/DX = 0.0 ! ! R7 R(4,5) 1.3455 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0684 -DE/DX = 0.0 ! ! R9 R(5,8) 1.0684 -DE/DX = 0.0 ! ! A1 A(3,1,4) 106.2846 -DE/DX = 0.0 ! ! A2 A(3,2,5) 106.2854 -DE/DX = 0.0 ! ! A3 A(1,3,2) 106.2083 -DE/DX = 0.0 ! ! A4 A(1,3,6) 108.421 -DE/DX = 0.0 ! ! A5 A(1,3,7) 108.4057 -DE/DX = 0.0 ! ! A6 A(2,3,6) 108.4345 -DE/DX = 0.0 ! ! A7 A(2,3,7) 108.4051 -DE/DX = 0.0 ! ! A8 A(6,3,7) 116.4991 -DE/DX = 0.0 ! ! A9 A(1,4,5) 110.6154 -DE/DX = 0.0 ! ! A10 A(1,4,9) 112.7126 -DE/DX = 0.0 ! ! A11 A(5,4,9) 136.672 -DE/DX = 0.0 ! ! A12 A(2,5,4) 110.6063 -DE/DX = 0.0 ! ! A13 A(2,5,8) 112.7052 -DE/DX = 0.0 ! ! A14 A(4,5,8) 136.6884 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) 0.003 -DE/DX = 0.0 ! ! D2 D(4,1,3,6) -116.3507 -DE/DX = 0.0 ! ! D3 D(4,1,3,7) 116.3149 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 0.0016 -DE/DX = 0.0 ! ! D5 D(3,1,4,9) -180.0308 -DE/DX = 0.0 ! ! D6 D(5,2,3,1) -0.0062 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 116.3383 -DE/DX = 0.0 ! ! D8 D(5,2,3,7) -116.3186 -DE/DX = 0.0 ! ! D9 D(3,2,5,4) 0.0074 -DE/DX = 0.0 ! ! D10 D(3,2,5,8) -180.0242 -DE/DX = 0.0 ! ! D11 D(1,4,5,2) -0.0058 -DE/DX = 0.0 ! ! D12 D(1,4,5,8) 180.0368 -DE/DX = 0.0 ! ! D13 D(9,4,5,2) 180.0378 -DE/DX = 0.0 ! ! 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IF YOU DON'T HAVE THE FACTS - ARGUE THE LAW. IF YOU DON'T HAVE EITHER - POUND THE TABLE. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 01 20:57:44 2016.