Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8044. 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 05-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-dio xole-pm6.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 C -3.36228 2.56203 0. C -1.43933 4.00985 0. C -2.51515 4.81541 -0.00029 H -3.75627 2.03634 0.90285 H -0.38954 4.30634 0.00028 H -2.5265 5.90621 -0.00001 H -3.75648 2.03478 -0.9019 O -3.79505 4.03553 -0.00113 O -1.82656 2.56203 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1166 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.1166 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.5357 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.5357 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.344 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0909 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.4987 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0909 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.4988 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 107.8319 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 110.6643 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 110.6623 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 110.6696 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 110.673 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 106.3677 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 127.4035 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 111.8518 calculate D2E/DX2 analytically ! ! A9 A(5,2,9) 120.7447 calculate D2E/DX2 analytically ! ! A10 A(2,3,6) 127.4219 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 111.8196 calculate D2E/DX2 analytically ! ! A12 A(6,3,8) 120.7585 calculate D2E/DX2 analytically ! ! A13 A(1,8,3) 104.9874 calculate D2E/DX2 analytically ! ! A14 A(1,9,2) 104.9736 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 120.1962 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -120.3261 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) -0.057 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -120.2106 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 120.3109 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) 0.0439 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) -0.0188 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) 179.9795 calculate D2E/DX2 analytically ! ! D9 D(9,2,3,6) 179.9769 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,8) -0.0248 calculate D2E/DX2 analytically ! ! D11 D(3,2,9,1) -0.0132 calculate D2E/DX2 analytically ! ! D12 D(5,2,9,1) 179.9828 calculate D2E/DX2 analytically ! ! D13 D(2,3,8,1) 0.0519 calculate D2E/DX2 analytically ! ! D14 D(6,3,8,1) -179.9497 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 6 0 -3.362283 2.562035 0.000000 2 6 0 -1.439330 4.009855 0.000000 3 6 0 -2.515146 4.815412 -0.000288 4 1 0 -3.756272 2.036342 0.902846 5 1 0 -0.389543 4.306343 0.000282 6 1 0 -2.526503 5.906208 -0.000006 7 1 0 -3.756485 2.034776 -0.901902 8 8 0 -3.795053 4.035531 -0.001130 9 8 0 -1.826558 2.562035 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.407059 0.000000 3 C 2.407353 1.343987 0.000000 4 H 1.116562 3.174603 3.174787 0.000000 5 H 3.446708 1.090852 2.185713 4.159614 0.000000 6 H 3.447031 2.185887 1.090855 4.159728 2.669488 7 H 1.116613 3.175464 3.175810 1.804749 4.160559 8 O 1.535735 2.355863 1.498792 2.194410 3.416261 9 O 1.535725 1.498709 2.356239 2.194375 2.260005 6 7 8 9 6 H 0.000000 7 H 4.161040 0.000000 8 O 2.260233 2.194515 0.000000 9 O 3.416638 2.194549 2.458895 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 6 0 1.250086 -0.000700 0.000289 2 6 0 -1.060904 0.672542 -0.000035 3 6 0 -1.061937 -0.671445 0.000187 4 1 0 1.907007 -0.001148 0.903154 5 1 0 -1.926943 1.335818 -0.000031 6 1 0 -1.928784 -1.333669 0.000694 7 1 0 1.908442 -0.001065 -0.901594 8 8 0 0.329051 -1.229592 -0.000402 9 8 0 0.330550 1.229302 -0.000205 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8445776 7.6876117 3.9831013 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.362319978858 -0.001322483436 0.000545302689 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 C2 Shell 2 SP 6 bf 5 - 8 -2.004818829922 1.270920262089 -0.000066828530 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 C3 Shell 3 SP 6 bf 9 - 12 -2.006770163408 -1.268847134390 0.000352597030 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 H4 Shell 4 S 6 bf 13 - 13 3.603720034710 -0.002168818887 1.706714203297 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 H5 Shell 5 S 6 bf 14 - 14 -3.641394996437 2.524329812200 -0.000058019372 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 H6 Shell 6 S 6 bf 15 - 15 -3.644873314649 -2.520270023726 0.001311829280 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 16 - 16 3.606432266782 -0.002013393970 -1.703765481231 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 O8 Shell 8 SP 6 bf 17 - 20 0.621816751325 -2.323592409718 -0.000760455055 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 O9 Shell 9 SP 6 bf 21 - 24 0.624649510728 2.323044729569 -0.000388164833 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 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 114.2959568319 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=888130. 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) = -0.574744688887E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9961 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=2.55D-02 Max=1.21D-01 NDo= 27 AX will form 30 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 27 RMS=4.13D-03 Max=3.34D-02 NDo= 30 LinEq1: Iter= 2 NonCon= 27 RMS=6.49D-04 Max=5.77D-03 NDo= 30 LinEq1: Iter= 3 NonCon= 27 RMS=1.22D-04 Max=9.17D-04 NDo= 30 LinEq1: Iter= 4 NonCon= 27 RMS=1.65D-05 Max=7.96D-05 NDo= 30 LinEq1: Iter= 5 NonCon= 27 RMS=2.52D-06 Max=1.03D-05 NDo= 30 LinEq1: Iter= 6 NonCon= 27 RMS=3.29D-07 Max=1.17D-06 NDo= 30 LinEq1: Iter= 7 NonCon= 9 RMS=3.44D-08 Max=1.55D-07 NDo= 30 LinEq1: Iter= 8 NonCon= 0 RMS=4.10D-09 Max=1.87D-08 NDo= 30 Linear equations converged to 1.000D-08 1.000D-07 after 8 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 -- -1.10560 -1.02485 -0.96795 -0.87576 -0.77228 Alpha occ. eigenvalues -- -0.64915 -0.59375 -0.57754 -0.57118 -0.50843 Alpha occ. eigenvalues -- -0.48885 -0.45956 -0.44012 -0.33408 Alpha virt. eigenvalues -- 0.02067 0.03615 0.05139 0.08326 0.12897 Alpha virt. eigenvalues -- 0.16720 0.17260 0.17457 0.18610 0.19227 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.10560 -1.02485 -0.96795 -0.87576 -0.77228 1 1 C 1S 0.30917 0.00002 -0.31608 0.59581 -0.00002 2 1PX -0.17065 -0.00016 -0.00515 0.15836 0.00015 3 1PY 0.00015 -0.22609 0.00008 -0.00006 0.24537 4 1PZ -0.00005 -0.00001 0.00003 0.00013 0.00005 5 2 C 1S 0.32302 -0.12854 0.49624 0.09994 -0.39097 6 1PX 0.15271 -0.12325 -0.11238 -0.12366 0.03274 7 1PY -0.08972 -0.10180 -0.18571 -0.15127 -0.27908 8 1PZ 0.00001 0.00001 0.00004 0.00007 0.00004 9 3 C 1S 0.32290 0.12899 0.49617 0.09996 0.39100 10 1PX 0.15276 0.12311 -0.11214 -0.12349 -0.03308 11 1PY 0.08961 -0.10168 0.18592 0.15141 -0.27900 12 1PZ -0.00005 -0.00004 0.00000 0.00008 0.00005 13 4 H 1S 0.09584 0.00000 -0.14074 0.31511 0.00001 14 5 H 1S 0.07512 -0.04548 0.21069 0.04713 -0.29747 15 6 H 1S 0.07506 0.04562 0.21063 0.04715 0.29748 16 7 H 1S 0.09578 0.00001 -0.14076 0.31509 -0.00003 17 8 O 1S 0.49446 0.64853 -0.24148 -0.31787 -0.11496 18 1PX -0.06315 -0.04726 -0.18270 0.18999 -0.36733 19 1PY 0.19629 0.08648 -0.02999 0.15227 -0.03759 20 1PZ 0.00012 0.00010 -0.00002 0.00009 0.00006 21 9 O 1S 0.49474 -0.64848 -0.24108 -0.31775 0.11509 22 1PX -0.06341 0.04727 -0.18266 0.18985 0.36734 23 1PY -0.19627 0.08635 0.03016 -0.15251 -0.03794 24 1PZ 0.00006 -0.00005 -0.00002 0.00009 0.00004 6 7 8 9 10 O O O O O Eigenvalues -- -0.64915 -0.59375 -0.57754 -0.57118 -0.50843 1 1 C 1S -0.04293 0.00028 -0.11034 0.00002 0.09567 2 1PX -0.28247 0.00070 -0.38621 -0.00048 -0.38381 3 1PY 0.00028 -0.00021 0.00020 -0.39943 0.00084 4 1PZ 0.00002 0.62264 0.00154 -0.00034 -0.00043 5 2 C 1S -0.06410 0.00003 -0.03670 -0.16540 -0.02543 6 1PX 0.33988 0.00086 -0.28108 0.31808 -0.08411 7 1PY -0.24848 0.00093 -0.24929 -0.09586 0.44425 8 1PZ -0.00001 0.20487 0.00079 -0.00001 -0.00010 9 3 C 1S -0.06422 0.00011 -0.03673 0.16543 -0.02573 10 1PX 0.34026 0.00072 -0.28071 -0.31815 -0.08514 11 1PY 0.24804 -0.00091 0.24970 -0.09574 -0.44414 12 1PZ -0.00012 0.20483 0.00078 0.00028 0.00017 13 4 H 1S -0.13077 0.34838 -0.21775 -0.00027 -0.11661 14 5 H 1S -0.29997 -0.00003 0.01592 -0.30810 0.25890 15 6 H 1S -0.30006 0.00014 0.01583 0.30821 0.25898 16 7 H 1S -0.13101 -0.34713 -0.21984 0.00010 -0.11643 17 8 O 1S -0.21865 -0.00035 0.10783 -0.06984 -0.13035 18 1PX -0.10110 -0.00117 0.46182 0.39982 -0.04180 19 1PY 0.33556 -0.00028 0.06166 0.15118 0.34137 20 1PZ 0.00011 0.37847 0.00102 0.00013 0.00022 21 9 O 1S -0.21866 -0.00029 0.10790 0.06962 -0.13105 22 1PX -0.10127 -0.00155 0.46176 -0.39972 -0.04221 23 1PY -0.33555 0.00036 -0.06201 0.15118 -0.34323 24 1PZ 0.00007 0.37853 0.00119 -0.00033 -0.00018 11 12 13 14 15 O O O O V Eigenvalues -- -0.48885 -0.45956 -0.44012 -0.33408 0.02067 1 1 C 1S 0.00019 -0.00005 -0.00004 -0.00001 0.00005 2 1PX -0.00072 0.00031 0.00006 0.00003 -0.00005 3 1PY -0.26622 0.00012 0.00016 -0.00007 -0.00076 4 1PZ -0.00003 -0.38529 -0.00011 -0.13759 0.00000 5 2 C 1S -0.06738 0.00006 0.00012 0.00002 -0.00017 6 1PX -0.23398 0.00009 0.00002 -0.00005 -0.00031 7 1PY 0.01634 0.00007 -0.00016 -0.00012 -0.00015 8 1PZ -0.00015 0.50289 -0.17679 -0.45295 0.68460 9 3 C 1S 0.06725 0.00000 -0.00007 0.00001 0.00004 10 1PX 0.23384 0.00041 0.00007 -0.00016 -0.00016 11 1PY 0.01464 0.00011 0.00013 -0.00008 -0.00024 12 1PZ -0.00002 0.50274 0.17720 -0.45298 -0.68459 13 4 H 1S -0.00015 -0.28300 -0.00008 -0.16357 0.00000 14 5 H 1S 0.10827 0.00002 -0.00002 -0.00003 0.00010 15 6 H 1S -0.10750 -0.00014 -0.00012 -0.00003 -0.00020 16 7 H 1S -0.00014 0.28295 0.00008 0.16343 0.00000 17 8 O 1S -0.18240 -0.00001 0.00009 -0.00005 -0.00016 18 1PX -0.14012 -0.00011 0.00011 0.00015 -0.00014 19 1PY 0.58420 -0.00013 -0.00086 -0.00021 -0.00037 20 1PZ 0.00069 0.30451 0.68472 0.50857 0.17697 21 9 O 1S 0.18198 -0.00003 -0.00005 0.00001 0.00020 22 1PX 0.14049 0.00005 0.00012 0.00000 -0.00010 23 1PY 0.58296 0.00005 -0.00056 0.00000 -0.00045 24 1PZ -0.00057 0.30501 -0.68448 0.50853 -0.17702 16 17 18 19 20 V V V V V Eigenvalues -- 0.03615 0.05139 0.08326 0.12897 0.16720 1 1 C 1S -0.00020 0.32067 -0.32498 -0.00005 0.00016 2 1PX 0.00067 -0.41741 0.42895 0.00039 0.00014 3 1PY 0.63786 0.00077 -0.00024 0.48927 -0.10897 4 1PZ 0.00003 -0.00036 0.00029 -0.00001 0.00023 5 2 C 1S 0.13835 0.16642 0.14397 -0.30840 -0.42358 6 1PX 0.27792 0.29046 0.32930 -0.27885 0.15101 7 1PY 0.18409 0.13422 0.14961 -0.09693 0.50655 8 1PZ 0.00059 0.00007 0.00011 0.00013 -0.00010 9 3 C 1S -0.13864 0.16611 0.14369 0.30849 0.42391 10 1PX -0.27823 0.28992 0.32897 0.27878 -0.15037 11 1PY 0.18473 -0.13444 -0.15013 -0.09739 0.50646 12 1PZ -0.00067 -0.00022 -0.00031 -0.00019 -0.00003 13 4 H 1S 0.00007 -0.10337 -0.00076 0.00002 -0.00042 14 5 H 1S -0.14785 -0.02361 0.09072 0.15121 0.15382 15 6 H 1S 0.14788 -0.02339 0.09078 -0.15137 -0.15428 16 7 H 1S 0.00009 -0.10355 -0.00089 -0.00005 -0.00003 17 8 O 1S 0.16335 -0.13534 -0.01668 -0.00802 0.01905 18 1PX -0.01612 0.16523 0.41231 0.41686 -0.08024 19 1PY 0.34274 -0.41764 0.15866 0.03641 -0.06855 20 1PZ 0.00053 -0.00019 0.00001 0.00002 -0.00002 21 9 O 1S -0.16314 -0.13559 -0.01674 0.00804 -0.01907 22 1PX 0.01613 0.16568 0.41225 -0.41669 0.08034 23 1PY 0.34217 0.41803 -0.15897 0.03674 -0.06867 24 1PZ -0.00034 -0.00010 -0.00001 -0.00007 0.00000 21 22 23 24 V V V V Eigenvalues -- 0.17260 0.17457 0.18610 0.19227 1 1 C 1S -0.00159 -0.46586 0.02949 -0.00004 2 1PX -0.00211 -0.45773 -0.04198 -0.00004 3 1PY 0.00003 0.00026 0.00004 -0.01117 4 1PZ 0.66704 -0.00266 -0.00022 -0.00002 5 2 C 1S 0.00012 0.01032 -0.29165 0.06910 6 1PX 0.00011 0.02225 0.23239 -0.38712 7 1PY -0.00016 0.01723 -0.26931 0.32020 8 1PZ 0.00577 -0.00002 0.00003 0.00002 9 3 C 1S -0.00016 0.01069 -0.29119 -0.06915 10 1PX 0.00027 0.02207 0.23260 0.38763 11 1PY -0.00019 -0.01691 0.26937 0.31972 12 1PZ 0.00578 -0.00005 -0.00017 -0.00021 13 4 H 1S -0.51994 0.53325 0.00106 0.00005 14 5 H 1S 0.00008 -0.00153 0.53085 -0.48405 15 6 H 1S 0.00021 -0.00174 0.53059 0.48415 16 7 H 1S 0.52362 0.52964 0.00079 0.00002 17 8 O 1S -0.00013 -0.02910 -0.01227 -0.03287 18 1PX 0.00025 0.03930 -0.04897 0.05405 19 1PY -0.00012 -0.03159 -0.05430 -0.06613 20 1PZ -0.07237 0.00027 0.00004 -0.00002 21 9 O 1S -0.00011 -0.02912 -0.01227 0.03285 22 1PX 0.00014 0.03939 -0.04897 -0.05406 23 1PY 0.00019 0.03151 0.05428 -0.06608 24 1PZ -0.07237 0.00027 0.00001 0.00001 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.14731 2 1PX 0.12250 0.86097 3 1PY -0.00007 -0.00012 0.68349 4 1PZ 0.00008 -0.00019 -0.00002 1.11011 5 2 C 1S 0.01384 0.00056 0.03434 -0.00001 1.13593 6 1PX 0.03479 -0.00038 -0.05775 -0.00001 -0.12386 7 1PY 0.04302 -0.02343 -0.02258 -0.00004 0.02895 8 1PZ -0.00005 0.00004 0.00015 -0.00770 0.00002 9 3 C 1S 0.01382 0.00056 -0.03434 -0.00001 0.33058 10 1PX 0.03472 -0.00022 0.05773 -0.00001 0.01198 11 1PY -0.04307 0.02340 -0.02272 0.00004 0.51913 12 1PZ -0.00001 -0.00003 -0.00002 -0.00771 -0.00009 13 4 H 1S 0.56092 0.40043 -0.00028 0.69641 0.02398 14 5 H 1S 0.04124 -0.05437 0.06339 -0.00004 0.62280 15 6 H 1S 0.04122 -0.05444 -0.06330 -0.00004 -0.04071 16 7 H 1S 0.56093 0.40145 -0.00022 -0.69580 0.02404 17 8 O 1S 0.04962 -0.12656 -0.19691 -0.00010 0.01383 18 1PX 0.20159 -0.18419 -0.40370 -0.00022 -0.01697 19 1PY 0.34490 -0.51873 -0.48854 -0.00041 -0.05901 20 1PZ 0.00012 -0.00021 -0.00042 0.09655 0.00002 21 9 O 1S 0.04961 -0.12630 0.19706 -0.00008 0.07279 22 1PX 0.20123 -0.18314 0.40340 -0.00017 -0.38918 23 1PY -0.34511 0.51829 -0.48965 0.00034 -0.18341 24 1PZ 0.00009 -0.00015 0.00023 0.09655 0.00004 6 7 8 9 10 6 1PX 0.85005 7 1PY -0.11355 0.96874 8 1PZ 0.00008 0.00007 1.06258 9 3 C 1S 0.01127 -0.51913 0.00008 1.13597 10 1PX 0.16149 0.00886 0.00030 -0.12392 0.85027 11 1PY -0.00988 -0.57805 0.00026 -0.02882 0.11371 12 1PZ 0.00010 0.00024 0.93728 0.00005 0.00008 13 4 H 1S 0.03657 0.01037 0.00604 0.02398 0.03655 14 5 H 1S -0.54741 0.50308 0.00000 -0.04069 -0.03794 15 6 H 1S -0.03790 0.02743 0.00004 0.62287 -0.54797 16 7 H 1S 0.03664 0.01038 -0.00601 0.02405 0.03666 17 8 O 1S -0.02987 -0.02423 0.00006 0.07278 0.22303 18 1PX -0.03900 -0.06203 -0.00002 -0.38890 -0.65347 19 1PY -0.03594 0.02914 0.00011 0.18375 0.36551 20 1PZ -0.00010 -0.00007 -0.24148 0.00019 0.00047 21 9 O 1S 0.22314 0.09571 -0.00007 0.01385 -0.02984 22 1PX -0.65422 -0.32905 0.00013 -0.01690 -0.03888 23 1PY -0.36490 -0.04346 0.00017 0.05904 0.03606 24 1PZ 0.00011 0.00006 0.24321 -0.00002 -0.00013 11 12 13 14 15 11 1PY 0.96842 12 1PZ -0.00002 1.06260 13 4 H 1S -0.01039 0.00602 0.86923 14 5 H 1S -0.02735 0.00002 -0.00395 0.81344 15 6 H 1S -0.50237 0.00028 -0.00395 0.02477 0.81341 16 7 H 1S -0.01045 -0.00604 -0.04177 -0.00396 -0.00397 17 8 O 1S -0.09596 -0.00010 0.00292 0.02262 -0.00342 18 1PX 0.32981 0.00027 -0.00685 -0.06872 0.03884 19 1PY -0.04430 -0.00017 -0.05252 0.05645 -0.03830 20 1PZ -0.00017 0.24314 -0.07558 0.00006 -0.00009 21 9 O 1S 0.02429 0.00000 0.00292 -0.00343 0.02261 22 1PX 0.06212 0.00003 -0.00679 0.03888 -0.06877 23 1PY 0.02905 -0.00008 0.05255 0.03827 -0.05636 24 1PZ -0.00003 -0.24153 -0.07556 -0.00004 0.00001 16 17 18 19 20 16 7 H 1S 0.86917 17 8 O 1S 0.00289 1.90443 18 1PX -0.00682 0.07813 1.23072 19 1PY -0.05260 -0.22405 -0.01881 1.33717 20 1PZ 0.07547 -0.00017 0.00013 -0.00040 1.92689 21 9 O 1S 0.00290 0.01706 0.04112 0.00186 0.00005 22 1PX -0.00679 0.04112 -0.03593 0.02789 0.00010 23 1PY 0.05257 -0.00192 -0.02769 0.15213 -0.00004 24 1PZ 0.07549 0.00002 0.00005 0.00003 0.05218 21 22 23 24 21 9 O 1S 1.90443 22 1PX 0.07839 1.23076 23 1PY 0.22398 0.01887 1.33706 24 1PZ -0.00007 -0.00003 0.00017 1.92685 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.14731 2 1PX 0.00000 0.86097 3 1PY 0.00000 0.00000 0.68349 4 1PZ 0.00000 0.00000 0.00000 1.11011 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.13593 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 O 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 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.85005 7 1PY 0.00000 0.96874 8 1PZ 0.00000 0.00000 1.06258 9 3 C 1S 0.00000 0.00000 0.00000 1.13597 10 1PX 0.00000 0.00000 0.00000 0.00000 0.85027 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 O 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 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.96842 12 1PZ 0.00000 1.06260 13 4 H 1S 0.00000 0.00000 0.86923 14 5 H 1S 0.00000 0.00000 0.00000 0.81344 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.81341 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 O 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 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86917 17 8 O 1S 0.00000 1.90443 18 1PX 0.00000 0.00000 1.23072 19 1PY 0.00000 0.00000 0.00000 1.33717 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.92689 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 21 9 O 1S 1.90443 22 1PX 0.00000 1.23076 23 1PY 0.00000 0.00000 1.33706 24 1PZ 0.00000 0.00000 0.00000 1.92685 Gross orbital populations: 1 1 1 C 1S 1.14731 2 1PX 0.86097 3 1PY 0.68349 4 1PZ 1.11011 5 2 C 1S 1.13593 6 1PX 0.85005 7 1PY 0.96874 8 1PZ 1.06258 9 3 C 1S 1.13597 10 1PX 0.85027 11 1PY 0.96842 12 1PZ 1.06260 13 4 H 1S 0.86923 14 5 H 1S 0.81344 15 6 H 1S 0.81341 16 7 H 1S 0.86917 17 8 O 1S 1.90443 18 1PX 1.23072 19 1PY 1.33717 20 1PZ 1.92689 21 9 O 1S 1.90443 22 1PX 1.23076 23 1PY 1.33706 24 1PZ 1.92685 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.801890 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.017293 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.017253 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.869231 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.813445 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.813411 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.869167 0.000000 0.000000 8 O 0.000000 6.399211 0.000000 9 O 0.000000 0.000000 6.399099 Mulliken charges: 1 1 C 0.198110 2 C -0.017293 3 C -0.017253 4 H 0.130769 5 H 0.186555 6 H 0.186589 7 H 0.130833 8 O -0.399211 9 O -0.399099 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.459712 2 C 0.169262 3 C 0.169336 8 O -0.399211 9 O -0.399099 APT charges: 1 1 C 0.198110 2 C -0.017293 3 C -0.017253 4 H 0.130769 5 H 0.186555 6 H 0.186589 7 H 0.130833 8 O -0.399211 9 O -0.399099 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.459712 2 C 0.169262 3 C 0.169336 8 O -0.399211 9 O -0.399099 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6659 Y= 0.0005 Z= 0.0024 Tot= 0.6659 N-N= 1.142959568319D+02 E-N=-1.950546902118D+02 KE=-1.491398388919D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.105597 -0.905265 2 O -1.024854 -0.775163 3 O -0.967949 -0.871620 4 O -0.875757 -0.768650 5 O -0.772278 -0.667331 6 O -0.649150 -0.537077 7 O -0.593749 -0.503398 8 O -0.577541 -0.420864 9 O -0.571181 -0.451060 10 O -0.508428 -0.399303 11 O -0.488853 -0.299846 12 O -0.459564 -0.392734 13 O -0.440116 -0.241022 14 O -0.334075 -0.223659 15 V 0.020669 -0.217998 16 V 0.036146 -0.165342 17 V 0.051386 -0.131449 18 V 0.083258 -0.104012 19 V 0.128965 -0.092430 20 V 0.167197 -0.142700 21 V 0.172600 -0.213879 22 V 0.174573 -0.229708 23 V 0.186096 -0.217889 24 V 0.192269 -0.181785 Total kinetic energy from orbitals=-1.491398388919D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 30.558 0.011 39.587 -0.002 -0.001 6.420 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 6 0.023079573 0.030839441 -0.000023739 2 6 -0.026574474 -0.038848324 0.000009598 3 6 -0.029803431 -0.036594312 -0.000030342 4 1 0.011125792 0.014862528 -0.004064431 5 1 -0.008701641 -0.018853632 -0.000000933 6 1 -0.015635931 -0.013682980 -0.000019891 7 1 0.011146692 0.014896204 0.004054207 8 8 0.066984144 -0.013220350 0.000086528 9 8 -0.031620723 0.060601425 -0.000010998 ------------------------------------------------------------------- Cartesian Forces: Max 0.066984144 RMS 0.024979437 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.070098026 RMS 0.022399297 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 --- 0.00236 0.00935 0.02141 0.02706 0.05289 Eigenvalues --- 0.05915 0.06183 0.07708 0.07754 0.08241 Eigenvalues --- 0.12667 0.17824 0.19330 0.21882 0.23004 Eigenvalues --- 0.24459 0.24966 0.25954 0.26607 0.29482 Eigenvalues --- 0.66494 RFO step: Lambda=-5.64793604D-02 EMin= 2.36343573D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.700 Iteration 1 RMS(Cart)= 0.07359957 RMS(Int)= 0.00129482 Iteration 2 RMS(Cart)= 0.00132808 RMS(Int)= 0.00016175 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00016174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11000 -0.01421 0.00000 -0.02238 -0.02238 2.08762 R2 2.11009 -0.01424 0.00000 -0.02246 -0.02246 2.08763 R3 2.90212 -0.05581 0.00000 -0.10749 -0.10726 2.79486 R4 2.90210 -0.05578 0.00000 -0.10744 -0.10722 2.79488 R5 2.53977 -0.01393 0.00000 0.00320 0.00292 2.54269 R6 2.06141 -0.01350 0.00000 -0.02774 -0.02774 2.03367 R7 2.83215 -0.07010 0.00000 -0.14488 -0.14498 2.68717 R8 2.06142 -0.01352 0.00000 -0.02775 -0.02775 2.03367 R9 2.83231 -0.07008 0.00000 -0.14498 -0.14509 2.68722 A1 1.88202 0.01283 0.00000 0.05628 0.05636 1.93838 A2 1.93146 -0.00572 0.00000 -0.01629 -0.01644 1.91501 A3 1.93142 -0.00572 0.00000 -0.01631 -0.01646 1.91496 A4 1.93155 -0.00573 0.00000 -0.01635 -0.01650 1.91505 A5 1.93161 -0.00573 0.00000 -0.01635 -0.01650 1.91511 A6 1.85647 0.00953 0.00000 0.00699 0.00739 1.86385 A7 2.22361 0.01693 0.00000 0.07168 0.07186 2.29547 A8 1.95218 -0.00132 0.00000 -0.01070 -0.01106 1.94112 A9 2.10739 -0.01560 0.00000 -0.06098 -0.06080 2.04659 A10 2.22393 0.01687 0.00000 0.07151 0.07169 2.29562 A11 1.95162 -0.00122 0.00000 -0.01033 -0.01070 1.94092 A12 2.10763 -0.01565 0.00000 -0.06117 -0.06099 2.04664 A13 1.83238 -0.00352 0.00000 0.00696 0.00711 1.83949 A14 1.83214 -0.00347 0.00000 0.00709 0.00725 1.83939 D1 2.09782 -0.00431 0.00000 -0.02451 -0.02438 2.07344 D2 -2.10009 0.00432 0.00000 0.02469 0.02456 -2.07552 D3 -0.00099 0.00000 0.00000 0.00005 0.00005 -0.00095 D4 -2.09807 0.00431 0.00000 0.02454 0.02441 -2.07366 D5 2.09982 -0.00432 0.00000 -0.02465 -0.02452 2.07530 D6 0.00077 0.00001 0.00000 -0.00001 -0.00001 0.00076 D7 -0.00033 0.00000 0.00000 0.00001 0.00001 -0.00032 D8 3.14123 0.00000 0.00000 0.00003 0.00003 3.14126 D9 3.14119 0.00001 0.00000 0.00008 0.00008 3.14127 D10 -0.00043 0.00001 0.00000 0.00010 0.00010 -0.00034 D11 -0.00023 -0.00001 0.00000 -0.00006 -0.00005 -0.00028 D12 3.14129 0.00000 0.00000 0.00002 0.00001 3.14130 D13 0.00091 -0.00001 0.00000 -0.00010 -0.00010 0.00081 D14 -3.14071 -0.00001 0.00000 -0.00008 -0.00008 -3.14080 Item Value Threshold Converged? Maximum Force 0.070098 0.000450 NO RMS Force 0.022399 0.000300 NO Maximum Displacement 0.215008 0.001800 NO RMS Displacement 0.073770 0.001200 NO Predicted change in Energy=-2.830986D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.325742 2.610918 0.000017 2 6 0 -1.464343 3.975060 0.000028 3 6 0 -2.541487 4.781419 -0.000292 4 1 0 -3.700325 2.111088 0.911206 5 1 0 -0.410378 4.192565 0.000295 6 1 0 -2.629863 5.853955 -0.000108 7 1 0 -3.700508 2.109668 -0.910324 8 8 0 -3.747760 4.028404 -0.001016 9 8 0 -1.846764 2.605457 -0.000004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.307746 0.000000 3 C 2.307841 1.345531 0.000000 4 H 1.104721 3.050287 3.050312 0.000000 5 H 3.316769 1.076174 2.210967 3.998257 0.000000 6 H 3.316856 2.211036 1.076170 3.998179 2.772422 7 H 1.104727 3.051042 3.051187 1.821530 3.999080 8 O 1.478975 2.284040 1.422015 2.123793 3.341417 9 O 1.478988 1.421991 2.284174 2.123769 2.140588 6 7 8 9 6 H 0.000000 7 H 3.999307 0.000000 8 O 2.140638 2.123823 0.000000 9 O 3.341553 2.123877 2.374566 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 6 0 1.194133 -0.000352 0.000267 2 6 0 -1.013179 0.673044 -0.000008 3 6 0 -1.013664 -0.672487 0.000154 4 1 0 1.818728 -0.000575 0.911469 5 1 0 -1.818670 1.386721 -0.000013 6 1 0 -1.819560 -1.385701 0.000578 7 1 0 1.820011 -0.000523 -0.910061 8 8 0 0.311869 -1.187355 -0.000358 9 8 0 0.312599 1.187211 -0.000198 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4380544 8.2172625 4.2810225 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 116.3566164508 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-dioxole-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000003 -0.000145 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888130. 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) = -0.844285587283E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9944 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 6 0.003325933 0.004440257 -0.000007752 2 6 -0.005613450 -0.008557269 0.000006933 3 6 -0.006640445 -0.007857427 -0.000013123 4 1 0.004952076 0.006616363 -0.000198605 5 1 -0.003015817 -0.008806744 0.000000612 6 1 -0.007597038 -0.005381072 -0.000013179 7 1 0.004964302 0.006631079 0.000191147 8 8 0.019554143 -0.004578244 0.000038420 9 8 -0.009929702 0.017493056 -0.000004452 ------------------------------------------------------------------- Cartesian Forces: Max 0.019554143 RMS 0.007096161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019685766 RMS 0.007044582 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= -2.70D-02 DEPred=-2.83D-02 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1189D-01 Trust test= 9.52D-01 RLast= 3.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00934 0.02137 0.02701 0.05277 Eigenvalues --- 0.05915 0.06182 0.07598 0.07753 0.08241 Eigenvalues --- 0.12667 0.17905 0.19330 0.22135 0.23004 Eigenvalues --- 0.24961 0.24983 0.25998 0.26605 0.33836 Eigenvalues --- 0.67140 RFO step: Lambda=-1.08548839D-03 EMin= 2.36341322D-03 Quartic linear search produced a step of 0.39068. Iteration 1 RMS(Cart)= 0.04606591 RMS(Int)= 0.00137671 Iteration 2 RMS(Cart)= 0.00136105 RMS(Int)= 0.00016505 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00016505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08762 -0.00484 -0.00874 -0.00465 -0.01340 2.07422 R2 2.08763 -0.00485 -0.00878 -0.00464 -0.01342 2.07421 R3 2.79486 -0.01721 -0.04190 0.00051 -0.04123 2.75363 R4 2.79488 -0.01720 -0.04189 0.00047 -0.04125 2.75363 R5 2.54269 -0.00171 0.00114 -0.00237 -0.00143 2.54125 R6 2.03367 -0.00473 -0.01084 -0.00523 -0.01607 2.01761 R7 2.68717 -0.01969 -0.05664 0.02069 -0.03603 2.65115 R8 2.03367 -0.00474 -0.01084 -0.00522 -0.01606 2.01760 R9 2.68722 -0.01968 -0.05668 0.02069 -0.03607 2.65115 A1 1.93838 0.00673 0.02202 0.05134 0.07348 2.01186 A2 1.91501 -0.00234 -0.00642 -0.01127 -0.01801 1.89701 A3 1.91496 -0.00234 -0.00643 -0.01123 -0.01798 1.89699 A4 1.91505 -0.00235 -0.00645 -0.01125 -0.01802 1.89703 A5 1.91511 -0.00235 -0.00645 -0.01129 -0.01805 1.89706 A6 1.86385 0.00244 0.00289 -0.00890 -0.00593 1.85792 A7 2.29547 0.00892 0.02807 0.04631 0.07449 2.36996 A8 1.94112 -0.00154 -0.00432 -0.00534 -0.00987 1.93125 A9 2.04659 -0.00738 -0.02375 -0.04097 -0.06461 1.98198 A10 2.29562 0.00890 0.02801 0.04627 0.07438 2.37000 A11 1.94092 -0.00150 -0.00418 -0.00530 -0.00970 1.93123 A12 2.04664 -0.00740 -0.02383 -0.04097 -0.06469 1.98196 A13 1.83949 0.00028 0.00278 0.00975 0.01271 1.85220 A14 1.83939 0.00031 0.00283 0.00978 0.01280 1.85219 D1 2.07344 -0.00266 -0.00952 -0.02368 -0.03294 2.04050 D2 -2.07552 0.00267 0.00960 0.02563 0.03497 -2.04056 D3 -0.00095 0.00000 0.00002 0.00094 0.00096 0.00002 D4 -2.07366 0.00266 0.00954 0.02382 0.03310 -2.04056 D5 2.07530 -0.00267 -0.00958 -0.02549 -0.03481 2.04050 D6 0.00076 0.00000 0.00000 -0.00083 -0.00083 -0.00007 D7 -0.00032 0.00000 0.00000 0.00018 0.00019 -0.00013 D8 3.14126 0.00000 0.00001 0.00024 0.00025 3.14151 D9 3.14127 0.00001 0.00003 0.00016 0.00019 3.14146 D10 -0.00034 0.00001 0.00004 0.00022 0.00025 -0.00008 D11 -0.00028 0.00000 -0.00002 0.00040 0.00038 0.00009 D12 3.14130 0.00000 0.00000 0.00038 0.00038 -3.14150 D13 0.00081 -0.00001 -0.00004 -0.00073 -0.00077 0.00004 D14 -3.14080 -0.00001 -0.00003 -0.00068 -0.00072 -3.14152 Item Value Threshold Converged? Maximum Force 0.019686 0.000450 NO RMS Force 0.007045 0.000300 NO Maximum Displacement 0.158587 0.001800 NO RMS Displacement 0.046039 0.001200 NO Predicted change in Energy=-3.890203D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.315375 2.624791 0.000120 2 6 0 -1.467669 3.971217 0.000031 3 6 0 -2.544249 4.777066 -0.000341 4 1 0 -3.667617 2.154682 0.927331 5 1 0 -0.408878 4.108645 0.000104 6 1 0 -2.710814 5.831664 -0.000592 7 1 0 -3.667319 2.154131 -0.926916 8 8 0 -3.727034 4.022591 -0.000344 9 8 0 -1.858216 2.623747 0.000410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.286238 0.000000 3 C 2.286247 1.344774 0.000000 4 H 1.097632 2.999910 2.999905 0.000000 5 H 3.263364 1.067672 2.237542 3.911151 0.000000 6 H 3.263361 2.237559 1.067670 3.911100 2.875361 7 H 1.097625 2.999916 2.999936 1.854247 3.911129 8 O 1.457158 2.259949 1.402930 2.086431 3.319271 9 O 1.457159 1.402927 2.259961 2.086417 2.074971 6 7 8 9 6 H 0.000000 7 H 3.911166 0.000000 8 O 2.074957 2.086443 0.000000 9 O 3.319285 2.086463 2.334362 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 6 0 1.180614 -0.000038 -0.000015 2 6 0 -1.004492 0.672418 -0.000026 3 6 0 -1.004544 -0.672356 0.000012 4 1 0 1.768166 -0.000061 0.927120 5 1 0 -1.748957 1.437726 -0.000089 6 1 0 -1.749035 -1.437636 0.000090 7 1 0 1.768188 -0.000057 -0.927127 8 8 0 0.308222 -1.167188 -0.000011 9 8 0 0.308299 1.167173 0.000033 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6859406 8.3769988 4.3927743 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 117.1145375927 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-dioxole-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000031 -0.000134 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888130. 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) = -0.879585850376E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-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 6 -0.001803537 -0.002409273 0.000008729 2 6 0.000704656 -0.000167151 0.000002132 3 6 -0.000363415 0.000622143 -0.000000198 4 1 0.000543750 0.000727554 0.000763732 5 1 0.000501536 -0.001301220 0.000001806 6 1 -0.001387353 0.000115258 -0.000002656 7 1 0.000546737 0.000728791 -0.000766752 8 8 0.000224721 0.001143880 -0.000000129 9 8 0.001032906 0.000540018 -0.000006664 ------------------------------------------------------------------- Cartesian Forces: Max 0.002409273 RMS 0.000850437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001964449 RMS 0.000658774 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.53D-03 DEPred=-3.89D-03 R= 9.07D-01 TightC=F SS= 1.41D+00 RLast= 1.95D-01 DXNew= 8.4853D-01 5.8623D-01 Trust test= 9.07D-01 RLast= 1.95D-01 DXMaxT set to 5.86D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00931 0.02123 0.02684 0.05229 Eigenvalues --- 0.05914 0.06176 0.07552 0.07747 0.08241 Eigenvalues --- 0.12667 0.17905 0.19328 0.22376 0.23004 Eigenvalues --- 0.24956 0.24999 0.26008 0.26603 0.38852 Eigenvalues --- 0.68413 RFO step: Lambda=-1.06117699D-04 EMin= 2.36337731D-03 Quartic linear search produced a step of 0.08615. Iteration 1 RMS(Cart)= 0.00846074 RMS(Int)= 0.00007177 Iteration 2 RMS(Cart)= 0.00006390 RMS(Int)= 0.00002590 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07422 0.00016 -0.00115 0.00042 -0.00073 2.07349 R2 2.07421 0.00016 -0.00116 0.00043 -0.00072 2.07349 R3 2.75363 0.00066 -0.00355 0.00837 0.00483 2.75846 R4 2.75363 0.00066 -0.00355 0.00837 0.00483 2.75846 R5 2.54125 0.00196 -0.00012 0.00133 0.00119 2.54244 R6 2.01761 0.00033 -0.00138 0.00208 0.00070 2.01830 R7 2.65115 -0.00038 -0.00310 0.00276 -0.00035 2.65080 R8 2.01760 0.00033 -0.00138 0.00208 0.00070 2.01831 R9 2.65115 -0.00038 -0.00311 0.00276 -0.00036 2.65080 A1 2.01186 0.00117 0.00633 0.01643 0.02277 2.03463 A2 1.89701 -0.00026 -0.00155 -0.00335 -0.00496 1.89205 A3 1.89699 -0.00026 -0.00155 -0.00333 -0.00494 1.89205 A4 1.89703 -0.00026 -0.00155 -0.00339 -0.00500 1.89203 A5 1.89706 -0.00026 -0.00156 -0.00341 -0.00503 1.89203 A6 1.85792 -0.00024 -0.00051 -0.00448 -0.00502 1.85290 A7 2.36996 0.00147 0.00642 0.00942 0.01585 2.38581 A8 1.93125 -0.00021 -0.00085 0.00055 -0.00031 1.93093 A9 1.98198 -0.00126 -0.00557 -0.00998 -0.01554 1.96644 A10 2.37000 0.00147 0.00641 0.00940 0.01581 2.38581 A11 1.93123 -0.00021 -0.00084 0.00056 -0.00029 1.93093 A12 1.98196 -0.00126 -0.00557 -0.00995 -0.01552 1.96644 A13 1.85220 0.00033 0.00109 0.00169 0.00281 1.85500 A14 1.85219 0.00033 0.00110 0.00169 0.00282 1.85500 D1 2.04050 -0.00056 -0.00284 -0.00838 -0.01117 2.02933 D2 -2.04056 0.00056 0.00301 0.00764 0.01061 -2.02995 D3 0.00002 0.00000 0.00008 -0.00043 -0.00035 -0.00033 D4 -2.04056 0.00056 0.00285 0.00843 0.01123 -2.02933 D5 2.04050 -0.00056 -0.00300 -0.00759 -0.01054 2.02995 D6 -0.00007 0.00000 -0.00007 0.00047 0.00040 0.00033 D7 -0.00013 0.00000 0.00002 0.00010 0.00012 -0.00001 D8 3.14151 0.00000 0.00002 0.00003 0.00005 3.14156 D9 3.14146 0.00000 0.00002 0.00014 0.00016 -3.14157 D10 -0.00008 0.00000 0.00002 0.00006 0.00009 0.00000 D11 0.00009 0.00000 0.00003 -0.00034 -0.00031 -0.00021 D12 -3.14150 0.00000 0.00003 -0.00031 -0.00028 3.14141 D13 0.00004 0.00000 -0.00007 0.00024 0.00017 0.00021 D14 -3.14152 0.00000 -0.00006 0.00018 0.00012 -3.14140 Item Value Threshold Converged? Maximum Force 0.001964 0.000450 NO RMS Force 0.000659 0.000300 NO Maximum Displacement 0.030129 0.001800 NO RMS Displacement 0.008453 0.001200 NO Predicted change in Energy=-7.936393D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.316996 2.622625 0.000112 2 6 0 -1.466380 3.972420 0.000056 3 6 0 -2.543469 4.778637 -0.000324 4 1 0 -3.662663 2.161258 0.933707 5 1 0 -0.405180 4.093101 0.000265 6 1 0 -2.726758 5.830833 -0.000545 7 1 0 -3.662572 2.160506 -0.933142 8 8 0 -3.725868 4.023907 -0.000492 9 8 0 -1.857285 2.625246 0.000165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290574 0.000000 3 C 2.290574 1.345402 0.000000 4 H 1.097244 2.995943 2.995944 0.000000 5 H 3.262051 1.068040 2.245494 3.900581 0.000000 6 H 3.262051 2.245496 1.068041 3.900580 2.899903 7 H 1.097242 2.996189 2.996189 1.866850 3.900869 8 O 1.459715 2.260075 1.402742 2.084750 3.321410 9 O 1.459714 1.402742 2.260076 2.084749 2.064754 6 7 8 9 6 H 0.000000 7 H 3.900870 0.000000 8 O 2.064752 2.084732 0.000000 9 O 3.321412 2.084732 2.334065 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 6 0 1.184065 -0.000006 0.000104 2 6 0 -1.005498 0.672706 0.000033 3 6 0 -1.005506 -0.672696 0.000031 4 1 0 1.760633 -0.000008 0.933653 5 1 0 -1.738020 1.449959 0.000081 6 1 0 -1.738034 -1.449944 0.000087 7 1 0 1.761032 -0.000010 -0.933196 8 8 0 0.307245 -1.167034 -0.000102 9 8 0 0.307258 1.167031 -0.000102 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6829829 8.3639505 4.3902301 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 117.0952310212 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-dioxole-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000010 -0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888130. 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) = -0.880297954585E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-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 6 0.000552379 0.000738528 -0.000007988 2 6 -0.000026139 -0.000112217 -0.000001987 3 6 -0.000100592 -0.000056507 -0.000001079 4 1 -0.000022623 -0.000030063 0.000018722 5 1 0.000187889 0.000088386 -0.000000505 6 1 0.000032210 0.000204851 -0.000000882 7 1 -0.000022498 -0.000030104 -0.000018745 8 8 0.000084052 -0.000689590 0.000006343 9 8 -0.000684678 -0.000113284 0.000006121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000738528 RMS 0.000267439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000573322 RMS 0.000154069 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.12D-05 DEPred=-7.94D-05 R= 8.97D-01 TightC=F SS= 1.41D+00 RLast= 4.66D-02 DXNew= 9.8592D-01 1.3968D-01 Trust test= 8.97D-01 RLast= 4.66D-02 DXMaxT set to 5.86D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00236 0.00930 0.02119 0.02678 0.05486 Eigenvalues --- 0.05914 0.06173 0.07535 0.07745 0.08240 Eigenvalues --- 0.12666 0.19068 0.19327 0.22345 0.23004 Eigenvalues --- 0.24786 0.24956 0.26243 0.26603 0.37720 Eigenvalues --- 0.68114 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.83685479D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92893 0.07107 Iteration 1 RMS(Cart)= 0.00056398 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07349 0.00004 0.00005 0.00048 0.00053 2.07402 R2 2.07349 0.00004 0.00005 0.00049 0.00054 2.07403 R3 2.75846 -0.00057 -0.00034 -0.00220 -0.00255 2.75591 R4 2.75846 -0.00057 -0.00034 -0.00220 -0.00254 2.75591 R5 2.54244 0.00006 -0.00008 0.00025 0.00017 2.54261 R6 2.01830 0.00020 -0.00005 0.00073 0.00068 2.01898 R7 2.65080 0.00004 0.00002 0.00077 0.00079 2.65159 R8 2.01831 0.00020 -0.00005 0.00073 0.00068 2.01898 R9 2.65080 0.00004 0.00003 0.00077 0.00080 2.65159 A1 2.03463 -0.00002 -0.00162 0.00038 -0.00124 2.03339 A2 1.89205 -0.00005 0.00035 -0.00029 0.00007 1.89212 A3 1.89205 -0.00005 0.00035 -0.00028 0.00007 1.89212 A4 1.89203 -0.00004 0.00036 -0.00024 0.00012 1.89214 A5 1.89203 -0.00004 0.00036 -0.00024 0.00012 1.89214 A6 1.85290 0.00022 0.00036 0.00073 0.00109 1.85399 A7 2.38581 0.00000 -0.00113 0.00111 -0.00002 2.38579 A8 1.93093 -0.00013 0.00002 -0.00063 -0.00061 1.93033 A9 1.96644 0.00013 0.00110 -0.00048 0.00062 1.96707 A10 2.38581 0.00000 -0.00112 0.00110 -0.00002 2.38579 A11 1.93093 -0.00013 0.00002 -0.00063 -0.00061 1.93033 A12 1.96644 0.00013 0.00110 -0.00047 0.00063 1.96707 A13 1.85500 0.00002 -0.00020 0.00026 0.00006 1.85507 A14 1.85500 0.00002 -0.00020 0.00026 0.00006 1.85507 D1 2.02933 0.00004 0.00079 0.00060 0.00139 2.03072 D2 -2.02995 -0.00004 -0.00075 0.00072 -0.00003 -2.02998 D3 -0.00033 0.00000 0.00002 0.00069 0.00072 0.00039 D4 -2.02933 -0.00004 -0.00080 -0.00060 -0.00139 -2.03072 D5 2.02995 0.00004 0.00075 -0.00071 0.00003 2.02998 D6 0.00033 0.00000 -0.00003 -0.00069 -0.00072 -0.00039 D7 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00000 D8 3.14156 0.00000 0.00000 0.00008 0.00007 -3.14155 D9 -3.14157 0.00000 -0.00001 -0.00005 -0.00006 3.14156 D10 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 D11 -0.00021 0.00000 0.00002 0.00044 0.00046 0.00025 D12 3.14141 0.00000 0.00002 0.00039 0.00041 -3.14137 D13 0.00021 0.00000 -0.00001 -0.00045 -0.00046 -0.00025 D14 -3.14140 0.00000 -0.00001 -0.00041 -0.00042 3.14137 Item Value Threshold Converged? Maximum Force 0.000573 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.001720 0.001800 YES RMS Displacement 0.000564 0.001200 YES Predicted change in Energy=-2.003256D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.316543 2.623232 0.000162 2 6 0 -1.466340 3.972400 0.000019 3 6 0 -2.543501 4.778670 -0.000359 4 1 0 -3.662846 2.161014 0.933431 5 1 0 -0.404785 4.093142 0.000035 6 1 0 -2.726828 5.831223 -0.000780 7 1 0 -3.662354 2.160798 -0.933185 8 8 0 -3.725798 4.022997 -0.000087 9 8 0 -1.858177 2.625059 0.000565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289871 0.000000 3 C 2.289871 1.345492 0.000000 4 H 1.097526 2.996167 2.996168 0.000000 5 H 3.261743 1.068399 2.245897 3.901193 0.000000 6 H 3.261743 2.245897 1.068399 3.901194 2.900484 7 H 1.097527 2.995872 2.995872 1.866616 3.900847 8 O 1.458366 2.260025 1.403163 2.083843 3.321753 9 O 1.458367 1.403162 2.260024 2.083844 2.065821 6 7 8 9 6 H 0.000000 7 H 3.900847 0.000000 8 O 2.065822 2.083862 0.000000 9 O 3.321752 2.083862 2.332860 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 6 0 1.183157 0.000004 -0.000124 2 6 0 -1.005663 0.672743 -0.000037 3 6 0 -1.005658 -0.672749 -0.000038 4 1 0 1.760891 0.000006 0.933035 5 1 0 -1.738452 1.450236 -0.000098 6 1 0 -1.738442 -1.450248 -0.000101 7 1 0 1.760412 0.000006 -0.933581 8 8 0 0.307790 -1.166429 0.000121 9 8 0 0.307781 1.166431 0.000121 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6839394 8.3698036 4.3920534 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 117.1049628544 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-dioxole-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000023 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888130. 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) = -0.880311433838E-01 A.U. after 9 cycles NFock= 8 Conv=0.39D-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 6 -0.000109223 -0.000146387 0.000009260 2 6 -0.000039633 -0.000126509 0.000001819 3 6 -0.000110528 -0.000073689 0.000001922 4 1 -0.000021402 -0.000028641 -0.000002986 5 1 -0.000030787 0.000004687 0.000000799 6 1 0.000013116 -0.000028365 0.000000854 7 1 -0.000021754 -0.000029040 0.000002676 8 8 0.000052605 0.000294899 -0.000007288 9 8 0.000267606 0.000133045 -0.000007055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294899 RMS 0.000096682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000190766 RMS 0.000059277 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.35D-06 DEPred=-2.00D-06 R= 6.73D-01 TightC=F SS= 1.41D+00 RLast= 5.07D-03 DXNew= 9.8592D-01 1.5214D-02 Trust test= 6.73D-01 RLast= 5.07D-03 DXMaxT set to 5.86D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00930 0.02119 0.02679 0.05433 Eigenvalues --- 0.05914 0.06174 0.07745 0.07781 0.08240 Eigenvalues --- 0.12666 0.19327 0.22113 0.23004 0.23152 Eigenvalues --- 0.24012 0.24955 0.26603 0.30512 0.37123 Eigenvalues --- 0.67400 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.46956926D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.70365 0.27414 0.02220 Iteration 1 RMS(Cart)= 0.00031999 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07402 0.00002 -0.00014 0.00012 -0.00002 2.07400 R2 2.07403 0.00002 -0.00014 0.00012 -0.00002 2.07400 R3 2.75591 0.00019 0.00065 -0.00002 0.00063 2.75654 R4 2.75591 0.00019 0.00065 -0.00002 0.00063 2.75654 R5 2.54261 0.00001 -0.00008 0.00015 0.00007 2.54269 R6 2.01898 -0.00003 -0.00022 0.00019 -0.00003 2.01895 R7 2.65159 -0.00013 -0.00023 -0.00035 -0.00058 2.65102 R8 2.01898 -0.00003 -0.00022 0.00019 -0.00003 2.01895 R9 2.65159 -0.00013 -0.00023 -0.00035 -0.00058 2.65102 A1 2.03339 -0.00003 -0.00014 -0.00008 -0.00022 2.03317 A2 1.89212 0.00002 0.00009 0.00003 0.00012 1.89224 A3 1.89212 0.00002 0.00009 0.00003 0.00012 1.89224 A4 1.89214 0.00002 0.00008 0.00000 0.00008 1.89222 A5 1.89214 0.00002 0.00008 0.00000 0.00008 1.89222 A6 1.85399 -0.00006 -0.00021 0.00003 -0.00018 1.85381 A7 2.38579 -0.00004 -0.00035 -0.00008 -0.00042 2.38537 A8 1.93033 0.00006 0.00019 0.00002 0.00021 1.93054 A9 1.96707 -0.00002 0.00016 0.00005 0.00021 1.96728 A10 2.38579 -0.00004 -0.00034 -0.00008 -0.00042 2.38537 A11 1.93033 0.00006 0.00019 0.00002 0.00021 1.93054 A12 1.96707 -0.00002 0.00016 0.00006 0.00021 1.96728 A13 1.85507 -0.00003 -0.00008 -0.00004 -0.00012 1.85495 A14 1.85507 -0.00003 -0.00008 -0.00004 -0.00012 1.85495 D1 2.03072 0.00000 -0.00016 -0.00035 -0.00052 2.03021 D2 -2.02998 -0.00001 -0.00023 -0.00043 -0.00066 -2.03064 D3 0.00039 0.00000 -0.00021 -0.00041 -0.00062 -0.00023 D4 -2.03072 0.00000 0.00016 0.00035 0.00052 -2.03021 D5 2.02998 0.00001 0.00022 0.00043 0.00066 2.03064 D6 -0.00039 0.00000 0.00020 0.00041 0.00062 0.00023 D7 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 D8 -3.14155 0.00000 -0.00002 -0.00004 -0.00006 3.14157 D9 3.14156 0.00000 0.00001 0.00004 0.00006 -3.14157 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00025 0.00000 -0.00013 -0.00027 -0.00040 -0.00015 D12 -3.14137 0.00000 -0.00011 -0.00024 -0.00035 3.14146 D13 -0.00025 0.00000 0.00013 0.00027 0.00040 0.00015 D14 3.14137 0.00000 0.00012 0.00023 0.00035 -3.14146 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.000705 0.001800 YES RMS Displacement 0.000320 0.001200 YES Predicted change in Energy=-2.465112D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0975 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0975 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4584 -DE/DX = 0.0002 ! ! R4 R(1,9) 1.4584 -DE/DX = 0.0002 ! ! R5 R(2,3) 1.3455 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0684 -DE/DX = 0.0 ! ! R7 R(2,9) 1.4032 -DE/DX = -0.0001 ! ! R8 R(3,6) 1.0684 -DE/DX = 0.0 ! ! R9 R(3,8) 1.4032 -DE/DX = -0.0001 ! ! A1 A(4,1,7) 116.5047 -DE/DX = 0.0 ! ! A2 A(4,1,8) 108.4105 -DE/DX = 0.0 ! ! A3 A(4,1,9) 108.4105 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.4119 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.4118 -DE/DX = 0.0 ! ! A6 A(8,1,9) 106.2257 -DE/DX = -0.0001 ! ! A7 A(3,2,5) 136.6957 -DE/DX = 0.0 ! ! A8 A(3,2,9) 110.5997 -DE/DX = 0.0001 ! ! A9 A(5,2,9) 112.7046 -DE/DX = 0.0 ! ! A10 A(2,3,6) 136.6956 -DE/DX = 0.0 ! ! A11 A(2,3,8) 110.5997 -DE/DX = 0.0001 ! ! A12 A(6,3,8) 112.7047 -DE/DX = 0.0 ! ! A13 A(1,8,3) 106.2874 -DE/DX = 0.0 ! ! A14 A(1,9,2) 106.2874 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 116.3519 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -116.3094 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) 0.0224 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -116.3519 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 116.3095 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) -0.0223 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0001 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 180.0022 -DE/DX = 0.0 ! ! D9 D(9,2,3,6) -180.002 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) 0.0001 -DE/DX = 0.0 ! ! D11 D(3,2,9,1) 0.0143 -DE/DX = 0.0 ! ! D12 D(5,2,9,1) 180.0127 -DE/DX = 0.0 ! ! D13 D(2,3,8,1) -0.0144 -DE/DX = 0.0 ! ! D14 D(6,3,8,1) -180.0129 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.316543 2.623232 0.000162 2 6 0 -1.466340 3.972400 0.000019 3 6 0 -2.543501 4.778670 -0.000359 4 1 0 -3.662846 2.161014 0.933431 5 1 0 -0.404785 4.093142 0.000035 6 1 0 -2.726828 5.831223 -0.000780 7 1 0 -3.662354 2.160798 -0.933185 8 8 0 -3.725798 4.022997 -0.000087 9 8 0 -1.858177 2.625059 0.000565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289871 0.000000 3 C 2.289871 1.345492 0.000000 4 H 1.097526 2.996167 2.996168 0.000000 5 H 3.261743 1.068399 2.245897 3.901193 0.000000 6 H 3.261743 2.245897 1.068399 3.901194 2.900484 7 H 1.097527 2.995872 2.995872 1.866616 3.900847 8 O 1.458366 2.260025 1.403163 2.083843 3.321753 9 O 1.458367 1.403162 2.260024 2.083844 2.065821 6 7 8 9 6 H 0.000000 7 H 3.900847 0.000000 8 O 2.065822 2.083862 0.000000 9 O 3.321752 2.083862 2.332860 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 6 0 1.183157 0.000004 -0.000124 2 6 0 -1.005663 0.672743 -0.000037 3 6 0 -1.005658 -0.672749 -0.000038 4 1 0 1.760891 0.000006 0.933035 5 1 0 -1.738452 1.450236 -0.000098 6 1 0 -1.738442 -1.450248 -0.000101 7 1 0 1.760412 0.000006 -0.933581 8 8 0 0.307790 -1.166429 0.000121 9 8 0 0.307781 1.166431 0.000121 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6839394 8.3698036 4.3920534 ********************************************************************** 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 -- -1.18425 -1.07426 -0.98211 -0.88862 -0.81687 Alpha occ. eigenvalues -- -0.66271 -0.63584 -0.58498 -0.58054 -0.51005 Alpha occ. eigenvalues -- -0.49661 -0.47081 -0.46536 -0.32466 Alpha virt. eigenvalues -- 0.02392 0.04733 0.06925 0.09753 0.14993 Alpha virt. eigenvalues -- 0.16274 0.17401 0.18075 0.19872 0.20033 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18425 -1.07426 -0.98211 -0.88862 -0.81687 1 1 C 1S 0.32631 0.00000 -0.42033 0.48790 0.00000 2 1PX -0.19685 0.00000 -0.02628 0.12664 0.00000 3 1PY 0.00000 -0.24450 0.00000 0.00000 -0.29840 4 1PZ 0.00003 0.00000 -0.00003 -0.00004 0.00000 5 2 C 1S 0.30219 -0.15621 0.46797 0.20703 0.35757 6 1PX 0.18258 -0.14612 -0.06702 -0.16018 -0.01292 7 1PY -0.07676 -0.11866 -0.13143 -0.21932 0.26203 8 1PZ 0.00001 -0.00001 0.00000 -0.00004 0.00001 9 3 C 1S 0.30219 0.15621 0.46797 0.20703 -0.35757 10 1PX 0.18258 0.14612 -0.06702 -0.16018 0.01292 11 1PY 0.07676 -0.11866 0.13143 0.21931 0.26203 12 1PZ 0.00001 0.00001 0.00000 -0.00004 -0.00001 13 4 H 1S 0.09992 0.00000 -0.19033 0.25354 0.00000 14 5 H 1S 0.06456 -0.06338 0.19136 0.07323 0.27379 15 6 H 1S 0.06456 0.06338 0.19136 0.07323 -0.27379 16 7 H 1S 0.09993 0.00000 -0.19030 0.25355 0.00000 17 8 O 1S 0.48035 0.62731 -0.15173 -0.36167 0.13901 18 1PX -0.07038 -0.06776 -0.26712 0.16036 0.40037 19 1PY 0.21679 0.09025 -0.05779 0.17370 0.06491 20 1PZ -0.00004 -0.00004 0.00001 -0.00004 0.00000 21 9 O 1S 0.48035 -0.62731 -0.15173 -0.36167 -0.13901 22 1PX -0.07038 0.06776 -0.26712 0.16036 -0.40037 23 1PY -0.21679 0.09025 0.05779 -0.17370 0.06491 24 1PZ -0.00004 0.00004 0.00001 -0.00004 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.66271 -0.63584 -0.58498 -0.58054 -0.51005 1 1 C 1S -0.12175 -0.00006 -0.15412 0.00000 0.07256 2 1PX -0.32910 0.00001 -0.33058 0.00000 -0.40823 3 1PY 0.00000 0.00000 0.00000 0.37324 0.00000 4 1PZ 0.00007 0.59814 -0.00017 0.00000 0.00017 5 2 C 1S -0.10197 0.00004 0.01665 0.19203 -0.04041 6 1PX 0.26833 -0.00019 -0.32702 -0.33120 -0.09700 7 1PY -0.29006 -0.00014 -0.22284 0.13391 0.42774 8 1PZ 0.00003 0.21977 -0.00020 -0.00007 -0.00004 9 3 C 1S -0.10197 0.00004 0.01665 -0.19203 -0.04041 10 1PX 0.26832 -0.00019 -0.32703 0.33119 -0.09699 11 1PY 0.29007 0.00014 0.22284 0.13391 -0.42774 12 1PZ 0.00003 0.21977 -0.00020 0.00007 -0.00004 13 4 H 1S -0.18059 0.32906 -0.20774 0.00000 -0.12904 14 5 H 1S -0.30211 0.00003 0.04842 0.33248 0.26280 15 6 H 1S -0.30211 0.00003 0.04843 -0.33248 0.26280 16 7 H 1S -0.18057 -0.32923 -0.20744 0.00000 -0.12913 17 8 O 1S -0.18858 0.00010 0.17696 0.08022 -0.14002 18 1PX -0.04385 0.00022 0.44625 -0.36628 -0.00740 19 1PY 0.33247 0.00003 -0.02674 -0.12129 0.33861 20 1PZ 0.00001 0.40556 -0.00020 0.00012 -0.00005 21 9 O 1S -0.18858 0.00010 0.17696 -0.08021 -0.14002 22 1PX -0.04385 0.00022 0.44624 0.36629 -0.00740 23 1PY -0.33248 -0.00003 0.02674 -0.12129 -0.33860 24 1PZ 0.00001 0.40556 -0.00020 -0.00012 -0.00005 11 12 13 14 15 O O O O V Eigenvalues -- -0.49661 -0.47081 -0.46536 -0.32466 0.02392 1 1 C 1S 0.00000 0.00003 0.00000 0.00000 0.00000 2 1PX 0.00000 -0.00016 0.00000 -0.00001 0.00000 3 1PY -0.23895 0.00000 -0.00013 0.00000 0.00027 4 1PZ 0.00000 -0.41902 -0.00001 -0.13245 0.00000 5 2 C 1S -0.07713 -0.00002 -0.00007 0.00000 0.00001 6 1PX -0.19896 -0.00012 -0.00001 0.00004 0.00001 7 1PY 0.03521 0.00002 0.00001 0.00002 0.00005 8 1PZ 0.00009 0.47731 -0.20220 -0.47308 0.67758 9 3 C 1S 0.07713 -0.00002 0.00007 0.00000 -0.00001 10 1PX 0.19896 -0.00012 0.00001 0.00004 -0.00001 11 1PY 0.03521 -0.00002 0.00001 -0.00002 0.00005 12 1PZ -0.00009 0.47730 0.20223 -0.47308 -0.67758 13 4 H 1S 0.00000 -0.30740 -0.00001 -0.16685 0.00000 14 5 H 1S 0.08376 0.00004 -0.00002 0.00001 -0.00004 15 6 H 1S -0.08376 0.00004 0.00003 0.00001 0.00004 16 7 H 1S 0.00000 0.30740 0.00001 0.16691 0.00000 17 8 O 1S -0.19796 0.00001 -0.00007 0.00001 0.00007 18 1PX -0.13546 0.00003 -0.00002 -0.00003 0.00003 19 1PY 0.60010 0.00006 0.00044 0.00005 0.00013 20 1PZ -0.00042 0.29981 0.67758 0.48946 0.20222 21 9 O 1S 0.19797 0.00001 0.00007 0.00001 -0.00007 22 1PX 0.13545 0.00003 0.00001 -0.00003 -0.00003 23 1PY 0.60011 -0.00006 0.00044 -0.00005 0.00013 24 1PZ 0.00042 0.29984 -0.67757 0.48946 -0.20222 16 17 18 19 20 V V V V V Eigenvalues -- 0.04733 0.06925 0.09753 0.14993 0.16274 1 1 C 1S 0.00000 -0.31347 -0.27216 0.00000 0.00000 2 1PX 0.00000 0.45036 0.45309 0.00000 0.00000 3 1PY 0.66757 0.00000 0.00000 0.43647 -0.12388 4 1PZ 0.00000 -0.00012 -0.00009 0.00000 0.00000 5 2 C 1S 0.10356 -0.14898 0.12562 -0.32253 -0.43188 6 1PX 0.28691 -0.30253 0.35453 -0.33578 0.20784 7 1PY 0.16579 -0.09424 0.10653 -0.05503 0.45065 8 1PZ -0.00019 -0.00003 0.00004 -0.00008 0.00002 9 3 C 1S -0.10356 -0.14898 0.12562 0.32253 0.43188 10 1PX -0.28691 -0.30253 0.35453 0.33578 -0.20785 11 1PY 0.16578 0.09424 -0.10652 -0.05503 0.45065 12 1PZ 0.00019 -0.00003 0.00005 0.00008 -0.00002 13 4 H 1S 0.00000 0.08653 -0.06825 0.00000 0.00000 14 5 H 1S -0.12362 0.00905 0.13960 0.09888 0.21142 15 6 H 1S 0.12362 0.00905 0.13960 -0.09888 -0.21142 16 7 H 1S 0.00000 0.08649 -0.06814 0.00000 0.00000 17 8 O 1S 0.19798 0.16550 -0.02439 -0.02994 0.02507 18 1PX 0.02113 -0.15228 0.40085 0.41738 -0.08914 19 1PY 0.31895 0.41075 0.14860 0.00788 -0.07906 20 1PZ -0.00018 -0.00007 0.00000 -0.00001 0.00000 21 9 O 1S -0.19798 0.16550 -0.02439 0.02994 -0.02507 22 1PX -0.02113 -0.15227 0.40085 -0.41738 0.08914 23 1PY 0.31895 -0.41075 -0.14860 0.00787 -0.07906 24 1PZ 0.00018 -0.00007 0.00000 0.00001 0.00000 21 22 23 24 V V V V Eigenvalues -- 0.17401 0.18075 0.19872 0.20033 1 1 C 1S -0.50722 0.00008 0.00000 0.07318 2 1PX -0.38851 0.00021 0.00000 -0.03506 3 1PY 0.00000 0.00000 0.05725 0.00000 4 1PZ 0.00020 0.67016 0.00000 0.00010 5 2 C 1S -0.00078 0.00003 -0.06037 -0.31071 6 1PX 0.06057 -0.00006 0.30156 0.16517 7 1PY 0.00449 0.00003 -0.40558 -0.30286 8 1PZ 0.00002 0.00879 0.00003 0.00001 9 3 C 1S -0.00078 0.00003 0.06036 -0.31071 10 1PX 0.06057 -0.00006 -0.30155 0.16517 11 1PY -0.00449 -0.00003 -0.40558 0.30286 12 1PZ 0.00002 0.00879 -0.00003 0.00001 13 4 H 1S 0.53315 -0.51903 0.00000 -0.02603 14 5 H 1S 0.04322 -0.00009 0.48344 0.51936 15 6 H 1S 0.04322 -0.00009 -0.48343 0.51936 16 7 H 1S 0.53331 0.51889 0.00000 -0.02591 17 8 O 1S -0.03113 0.00001 0.02843 -0.00189 18 1PX 0.07028 -0.00004 -0.00124 -0.08975 19 1PY -0.00986 0.00000 0.06904 -0.05187 20 1PZ -0.00002 -0.07777 -0.00001 -0.00002 21 9 O 1S -0.03113 0.00001 -0.02843 -0.00189 22 1PX 0.07028 -0.00004 0.00124 -0.08975 23 1PY 0.00986 0.00000 0.06904 0.05187 24 1PZ -0.00002 -0.07777 0.00001 -0.00002 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.13009 2 1PX 0.13999 0.87943 3 1PY 0.00000 0.00000 0.69046 4 1PZ -0.00004 0.00007 0.00000 1.10178 5 2 C 1S 0.01966 -0.00203 0.04319 0.00001 1.12113 6 1PX 0.04059 0.00987 -0.07298 0.00001 -0.13657 7 1PY 0.04778 -0.02940 -0.01522 0.00002 0.02742 8 1PZ 0.00002 0.00000 -0.00004 -0.01178 -0.00002 9 3 C 1S 0.01966 -0.00203 -0.04319 0.00001 0.34080 10 1PX 0.04059 0.00987 0.07298 0.00001 -0.01639 11 1PY -0.04778 0.02940 -0.01522 -0.00002 0.51350 12 1PZ 0.00002 0.00000 0.00004 -0.01178 -0.00001 13 4 H 1S 0.56184 0.39656 0.00000 0.69547 0.02761 14 5 H 1S 0.04949 -0.06466 0.07576 0.00002 0.62080 15 6 H 1S 0.04949 -0.06466 -0.07576 0.00002 -0.03993 16 7 H 1S 0.56185 0.39619 0.00000 -0.69567 0.02759 17 8 O 1S 0.05918 -0.15129 -0.23523 0.00004 0.01899 18 1PX 0.20716 -0.17777 -0.41450 0.00008 -0.01403 19 1PY 0.33599 -0.51592 -0.46021 0.00014 -0.06813 20 1PZ -0.00005 0.00008 0.00014 0.10424 0.00000 21 9 O 1S 0.05918 -0.15129 0.23523 0.00004 0.08945 22 1PX 0.20716 -0.17778 0.41450 0.00008 -0.38946 23 1PY -0.33599 0.51592 -0.46020 -0.00014 -0.17374 24 1PZ -0.00005 0.00008 -0.00014 0.10424 -0.00005 6 7 8 9 10 6 1PX 0.84526 7 1PY -0.10785 0.97987 8 1PZ -0.00004 -0.00002 1.08163 9 3 C 1S -0.01638 -0.51350 -0.00001 1.12113 10 1PX 0.16208 0.04176 -0.00007 -0.13657 0.84526 11 1PY -0.04175 -0.57223 0.00000 -0.02742 0.10785 12 1PZ -0.00007 0.00000 0.91806 -0.00002 -0.00004 13 4 H 1S 0.04470 0.01033 0.00912 0.02761 0.04470 14 5 H 1S -0.51243 0.53962 -0.00004 -0.03993 -0.02820 15 6 H 1S -0.02820 0.03270 -0.00001 0.62080 -0.51242 16 7 H 1S 0.04466 0.01031 -0.00912 0.02759 0.04466 17 8 O 1S -0.03945 -0.03295 -0.00002 0.08945 0.28311 18 1PX -0.04925 -0.05084 -0.00001 -0.38946 -0.66121 19 1PY -0.02502 0.03679 -0.00004 0.17374 0.34799 20 1PZ 0.00005 0.00001 -0.27267 -0.00005 -0.00013 21 9 O 1S 0.28311 0.10400 0.00005 0.01899 -0.03945 22 1PX -0.66121 -0.28736 -0.00009 -0.01403 -0.04925 23 1PY -0.34800 0.00794 -0.00007 0.06813 0.02502 24 1PZ -0.00013 -0.00004 0.27540 0.00000 0.00005 11 12 13 14 15 11 1PY 0.97987 12 1PZ 0.00002 1.08163 13 4 H 1S -0.01033 0.00912 0.86707 14 5 H 1S -0.03270 -0.00001 -0.00165 0.81072 15 6 H 1S -0.53963 -0.00004 -0.00165 0.02458 0.81072 16 7 H 1S -0.01031 -0.00912 -0.05565 -0.00164 -0.00164 17 8 O 1S -0.10400 0.00005 0.00113 0.02525 -0.00831 18 1PX 0.28736 -0.00009 0.00141 -0.06044 0.01642 19 1PY 0.00795 0.00007 -0.04299 0.04978 -0.03817 20 1PZ 0.00004 0.27540 -0.08070 -0.00001 0.00003 21 9 O 1S 0.03295 -0.00002 0.00113 -0.00831 0.02525 22 1PX 0.05083 -0.00001 0.00141 0.01642 -0.06044 23 1PY 0.03679 0.00004 0.04299 0.03817 -0.04978 24 1PZ -0.00001 -0.27267 -0.08070 0.00003 -0.00001 16 17 18 19 20 16 7 H 1S 0.86709 17 8 O 1S 0.00115 1.85902 18 1PX 0.00140 0.09516 1.24107 19 1PY -0.04298 -0.25530 -0.03594 1.38722 20 1PZ 0.08074 0.00006 -0.00002 0.00012 1.90612 21 9 O 1S 0.00115 0.02514 0.05283 -0.00374 -0.00002 22 1PX 0.00140 0.05283 -0.02853 0.03201 -0.00003 23 1PY 0.04298 0.00374 -0.03201 0.16155 0.00000 24 1PZ 0.08074 -0.00002 -0.00003 0.00000 0.06969 21 22 23 24 21 9 O 1S 1.85902 22 1PX 0.09516 1.24107 23 1PY 0.25530 0.03594 1.38722 24 1PZ 0.00006 -0.00002 -0.00011 1.90612 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.13009 2 1PX 0.00000 0.87943 3 1PY 0.00000 0.00000 0.69046 4 1PZ 0.00000 0.00000 0.00000 1.10178 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12113 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 O 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 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.84526 7 1PY 0.00000 0.97987 8 1PZ 0.00000 0.00000 1.08163 9 3 C 1S 0.00000 0.00000 0.00000 1.12113 10 1PX 0.00000 0.00000 0.00000 0.00000 0.84526 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 O 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 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.97987 12 1PZ 0.00000 1.08163 13 4 H 1S 0.00000 0.00000 0.86707 14 5 H 1S 0.00000 0.00000 0.00000 0.81072 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.81072 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 O 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 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86709 17 8 O 1S 0.00000 1.85902 18 1PX 0.00000 0.00000 1.24107 19 1PY 0.00000 0.00000 0.00000 1.38722 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.90612 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 21 9 O 1S 1.85902 22 1PX 0.00000 1.24107 23 1PY 0.00000 0.00000 1.38722 24 1PZ 0.00000 0.00000 0.00000 1.90612 Gross orbital populations: 1 1 1 C 1S 1.13009 2 1PX 0.87943 3 1PY 0.69046 4 1PZ 1.10178 5 2 C 1S 1.12113 6 1PX 0.84526 7 1PY 0.97987 8 1PZ 1.08163 9 3 C 1S 1.12113 10 1PX 0.84526 11 1PY 0.97987 12 1PZ 1.08163 13 4 H 1S 0.86707 14 5 H 1S 0.81072 15 6 H 1S 0.81072 16 7 H 1S 0.86709 17 8 O 1S 1.85902 18 1PX 1.24107 19 1PY 1.38722 20 1PZ 1.90612 21 9 O 1S 1.85902 22 1PX 1.24107 23 1PY 1.38722 24 1PZ 1.90612 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.801756 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.027892 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.027893 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.867065 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.810720 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.810720 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.867088 0.000000 0.000000 8 O 0.000000 6.393434 0.000000 9 O 0.000000 0.000000 6.393434 Mulliken charges: 1 1 C 0.198244 2 C -0.027892 3 C -0.027893 4 H 0.132935 5 H 0.189280 6 H 0.189280 7 H 0.132912 8 O -0.393434 9 O -0.393434 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.464091 2 C 0.161388 3 C 0.161388 8 O -0.393434 9 O -0.393434 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3994 Y= 0.0000 Z= -0.0009 Tot= 0.3994 N-N= 1.171049628544D+02 E-N=-1.997924674710D+02 KE=-1.523817176331D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.184255 -0.968087 2 O -1.074264 -0.819342 3 O -0.982107 -0.883970 4 O -0.888621 -0.756479 5 O -0.816867 -0.678322 6 O -0.662709 -0.555661 7 O -0.635837 -0.525304 8 O -0.584978 -0.417103 9 O -0.580538 -0.466712 10 O -0.510051 -0.395745 11 O -0.496608 -0.284962 12 O -0.470814 -0.400943 13 O -0.465364 -0.252169 14 O -0.324661 -0.214286 15 V 0.023916 -0.208826 16 V 0.047326 -0.141160 17 V 0.069250 -0.101577 18 V 0.097526 -0.085602 19 V 0.149929 -0.060877 20 V 0.162739 -0.154353 21 V 0.174009 -0.233485 22 V 0.180753 -0.205804 23 V 0.198723 -0.178636 24 V 0.200333 -0.206314 Total kinetic energy from orbitals=-1.523817176331D+01 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RPM6|ZDO|C3H4O2|PTH115|05-Feb-2018 |0||# opt=calcfc freq pm6 geom=connectivity gfprint integral=grid=ultr afine pop=full||Title Card Required||0,1|C,-3.3165431142,2.6232318533, 0.0001617841|C,-1.466339511,3.9723999013,0.0000185622|C,-2.5435011666, 4.7786698642,-0.0003591037|H,-3.6628455877,2.1610136273,0.933431184|H, -0.4047853449,4.0931421464,0.0000352462|H,-2.7268280405,5.8312226379,- 0.0007796693|H,-3.6623539989,2.1607979674,-0.9331845874|O,-3.725797578 8,4.0229970907,-0.000086851|O,-1.8581771275,2.6250593014,0.0005654349| |Version=EM64W-G09RevD.01|State=1-A|HF=-0.0880311|RMSD=3.885e-009|RMSF =9.668e-005|Dipole=0.0941664,0.1258031,-0.0003678|PG=C01 [X(C3H4O2)]|| @ ... IT CAN BE VERY DIFFICULT, IN THESE COMPLEX TIMES, TO UNDERSTAND JUST HOW SCIENTISTS DO WHAT THEY DO. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 1 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 05 17:15:30 2018. 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-dioxole-pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.3165431142,2.6232318533,0.0001617841 C,0,-1.466339511,3.9723999013,0.0000185622 C,0,-2.5435011666,4.7786698642,-0.0003591037 H,0,-3.6628455877,2.1610136273,0.933431184 H,0,-0.4047853449,4.0931421464,0.0000352462 H,0,-2.7268280405,5.8312226379,-0.0007796693 H,0,-3.6623539989,2.1607979674,-0.9331845874 O,0,-3.7257975788,4.0229970907,-0.000086851 O,0,-1.8581771275,2.6250593014,0.0005654349 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0975 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0975 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4584 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4584 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3455 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0684 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.4032 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0684 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.4032 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 116.5047 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 108.4105 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 108.4105 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 108.4119 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.4118 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 106.2257 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 136.6957 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 110.5997 calculate D2E/DX2 analytically ! ! A9 A(5,2,9) 112.7046 calculate D2E/DX2 analytically ! ! A10 A(2,3,6) 136.6956 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 110.5997 calculate D2E/DX2 analytically ! ! A12 A(6,3,8) 112.7047 calculate D2E/DX2 analytically ! ! A13 A(1,8,3) 106.2874 calculate D2E/DX2 analytically ! ! A14 A(1,9,2) 106.2874 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 116.3519 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -116.3094 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) 0.0224 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -116.3519 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 116.3095 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) -0.0223 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) 0.0001 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) -179.9978 calculate D2E/DX2 analytically ! ! D9 D(9,2,3,6) 179.998 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,8) 0.0001 calculate D2E/DX2 analytically ! ! D11 D(3,2,9,1) 0.0143 calculate D2E/DX2 analytically ! ! D12 D(5,2,9,1) -179.9873 calculate D2E/DX2 analytically ! ! D13 D(2,3,8,1) -0.0144 calculate D2E/DX2 analytically ! ! D14 D(6,3,8,1) 179.9871 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 6 0 -3.316543 2.623232 0.000162 2 6 0 -1.466340 3.972400 0.000019 3 6 0 -2.543501 4.778670 -0.000359 4 1 0 -3.662846 2.161014 0.933431 5 1 0 -0.404785 4.093142 0.000035 6 1 0 -2.726828 5.831223 -0.000780 7 1 0 -3.662354 2.160798 -0.933185 8 8 0 -3.725798 4.022997 -0.000087 9 8 0 -1.858177 2.625059 0.000565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289871 0.000000 3 C 2.289871 1.345492 0.000000 4 H 1.097526 2.996167 2.996168 0.000000 5 H 3.261743 1.068399 2.245897 3.901193 0.000000 6 H 3.261743 2.245897 1.068399 3.901194 2.900484 7 H 1.097527 2.995872 2.995872 1.866616 3.900847 8 O 1.458366 2.260025 1.403163 2.083843 3.321753 9 O 1.458367 1.403162 2.260024 2.083844 2.065821 6 7 8 9 6 H 0.000000 7 H 3.900847 0.000000 8 O 2.065822 2.083862 0.000000 9 O 3.321752 2.083862 2.332860 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 6 0 1.183157 0.000004 -0.000124 2 6 0 -1.005663 0.672743 -0.000037 3 6 0 -1.005658 -0.672749 -0.000038 4 1 0 1.760891 0.000006 0.933035 5 1 0 -1.738452 1.450236 -0.000098 6 1 0 -1.738442 -1.450248 -0.000101 7 1 0 1.760412 0.000006 -0.933581 8 8 0 0.307790 -1.166429 0.000121 9 8 0 0.307781 1.166431 0.000121 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6839394 8.3698036 4.3920534 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.235842240275 0.000007061428 -0.000234046525 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 C2 Shell 2 SP 6 bf 5 - 8 -1.900426896924 1.271299351308 -0.000069813647 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 C3 Shell 3 SP 6 bf 9 - 12 -1.900418385384 -1.271311976706 -0.000071643047 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 H4 Shell 4 S 6 bf 13 - 13 3.327602221313 0.000011400023 1.763180895376 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 H5 Shell 5 S 6 bf 14 - 14 -3.285197445043 2.740549201420 -0.000184880452 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 H6 Shell 6 S 6 bf 15 - 15 -3.285179633194 -2.740570984845 -0.000190296366 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 16 - 16 3.326697410369 0.000011748879 -1.764211737693 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 O8 Shell 8 SP 6 bf 17 - 20 0.581639265151 -2.204231425925 0.000229488838 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 O9 Shell 9 SP 6 bf 21 - 24 0.581622697194 2.204235428217 0.000227890968 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 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 117.1049628544 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-dioxole-pm6.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=888130. 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) = -0.880311433834E-01 A.U. after 2 cycles NFock= 1 Conv=0.51D-09 -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=8.76D-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=6.83D-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=8.16D-07 NDo= 30 LinEq1: Iter= 8 NonCon= 1 RMS=1.12D-08 Max=4.93D-08 NDo= 30 LinEq1: Iter= 9 NonCon= 0 RMS=9.31D-10 Max=4.35D-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 -- -1.18425 -1.07426 -0.98211 -0.88862 -0.81687 Alpha occ. eigenvalues -- -0.66271 -0.63584 -0.58498 -0.58054 -0.51005 Alpha occ. eigenvalues -- -0.49661 -0.47081 -0.46536 -0.32466 Alpha virt. eigenvalues -- 0.02392 0.04733 0.06925 0.09753 0.14993 Alpha virt. eigenvalues -- 0.16274 0.17401 0.18075 0.19872 0.20033 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18425 -1.07426 -0.98211 -0.88862 -0.81687 1 1 C 1S 0.32631 0.00000 -0.42033 0.48790 0.00000 2 1PX -0.19685 0.00000 -0.02628 0.12664 0.00000 3 1PY 0.00000 -0.24450 0.00000 0.00000 -0.29840 4 1PZ 0.00003 0.00000 -0.00003 -0.00004 0.00000 5 2 C 1S 0.30219 -0.15621 0.46797 0.20703 0.35757 6 1PX 0.18258 -0.14612 -0.06702 -0.16018 -0.01292 7 1PY -0.07676 -0.11866 -0.13143 -0.21932 0.26203 8 1PZ 0.00001 -0.00001 0.00000 -0.00004 0.00001 9 3 C 1S 0.30219 0.15621 0.46797 0.20703 -0.35757 10 1PX 0.18258 0.14612 -0.06702 -0.16018 0.01292 11 1PY 0.07676 -0.11866 0.13143 0.21931 0.26203 12 1PZ 0.00001 0.00001 0.00000 -0.00004 -0.00001 13 4 H 1S 0.09992 0.00000 -0.19033 0.25354 0.00000 14 5 H 1S 0.06456 -0.06338 0.19136 0.07323 0.27379 15 6 H 1S 0.06456 0.06338 0.19136 0.07323 -0.27379 16 7 H 1S 0.09993 0.00000 -0.19030 0.25355 0.00000 17 8 O 1S 0.48035 0.62731 -0.15173 -0.36167 0.13901 18 1PX -0.07038 -0.06776 -0.26712 0.16036 0.40037 19 1PY 0.21679 0.09025 -0.05779 0.17370 0.06491 20 1PZ -0.00004 -0.00004 0.00001 -0.00004 0.00000 21 9 O 1S 0.48035 -0.62731 -0.15173 -0.36167 -0.13901 22 1PX -0.07038 0.06776 -0.26712 0.16036 -0.40037 23 1PY -0.21679 0.09025 0.05779 -0.17370 0.06491 24 1PZ -0.00004 0.00004 0.00001 -0.00004 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.66271 -0.63584 -0.58498 -0.58054 -0.51005 1 1 C 1S -0.12175 -0.00006 -0.15412 0.00000 0.07256 2 1PX -0.32910 0.00001 -0.33058 0.00000 -0.40823 3 1PY 0.00000 0.00000 0.00000 0.37324 0.00000 4 1PZ 0.00007 0.59814 -0.00017 0.00000 0.00017 5 2 C 1S -0.10197 0.00004 0.01665 0.19203 -0.04041 6 1PX 0.26833 -0.00019 -0.32702 -0.33120 -0.09700 7 1PY -0.29006 -0.00014 -0.22284 0.13391 0.42774 8 1PZ 0.00003 0.21977 -0.00020 -0.00007 -0.00004 9 3 C 1S -0.10197 0.00004 0.01665 -0.19203 -0.04041 10 1PX 0.26832 -0.00019 -0.32703 0.33119 -0.09699 11 1PY 0.29007 0.00014 0.22284 0.13391 -0.42774 12 1PZ 0.00003 0.21977 -0.00020 0.00007 -0.00004 13 4 H 1S -0.18059 0.32906 -0.20774 0.00000 -0.12904 14 5 H 1S -0.30211 0.00003 0.04842 0.33248 0.26280 15 6 H 1S -0.30211 0.00003 0.04843 -0.33248 0.26280 16 7 H 1S -0.18057 -0.32923 -0.20744 0.00000 -0.12913 17 8 O 1S -0.18858 0.00010 0.17696 0.08022 -0.14002 18 1PX -0.04385 0.00022 0.44625 -0.36628 -0.00740 19 1PY 0.33247 0.00003 -0.02674 -0.12129 0.33861 20 1PZ 0.00001 0.40556 -0.00020 0.00012 -0.00005 21 9 O 1S -0.18858 0.00010 0.17696 -0.08021 -0.14002 22 1PX -0.04385 0.00022 0.44624 0.36629 -0.00740 23 1PY -0.33248 -0.00003 0.02674 -0.12129 -0.33860 24 1PZ 0.00001 0.40556 -0.00020 -0.00012 -0.00005 11 12 13 14 15 O O O O V Eigenvalues -- -0.49661 -0.47081 -0.46536 -0.32466 0.02392 1 1 C 1S 0.00000 0.00003 0.00000 0.00000 0.00000 2 1PX 0.00000 -0.00016 0.00000 -0.00001 0.00000 3 1PY -0.23895 0.00000 -0.00013 0.00000 0.00027 4 1PZ 0.00000 -0.41902 -0.00001 -0.13245 0.00000 5 2 C 1S -0.07713 -0.00002 -0.00007 0.00000 0.00001 6 1PX -0.19896 -0.00012 -0.00001 0.00004 0.00001 7 1PY 0.03521 0.00002 0.00001 0.00002 0.00005 8 1PZ 0.00009 0.47731 -0.20220 -0.47308 0.67758 9 3 C 1S 0.07713 -0.00002 0.00007 0.00000 -0.00001 10 1PX 0.19896 -0.00012 0.00001 0.00004 -0.00001 11 1PY 0.03521 -0.00002 0.00001 -0.00002 0.00005 12 1PZ -0.00009 0.47730 0.20223 -0.47308 -0.67758 13 4 H 1S 0.00000 -0.30740 -0.00001 -0.16685 0.00000 14 5 H 1S 0.08376 0.00004 -0.00002 0.00001 -0.00004 15 6 H 1S -0.08376 0.00004 0.00003 0.00001 0.00004 16 7 H 1S 0.00000 0.30740 0.00001 0.16691 0.00000 17 8 O 1S -0.19796 0.00001 -0.00007 0.00001 0.00007 18 1PX -0.13546 0.00003 -0.00002 -0.00003 0.00003 19 1PY 0.60010 0.00006 0.00044 0.00005 0.00013 20 1PZ -0.00042 0.29981 0.67758 0.48946 0.20222 21 9 O 1S 0.19797 0.00001 0.00007 0.00001 -0.00007 22 1PX 0.13545 0.00003 0.00001 -0.00003 -0.00003 23 1PY 0.60011 -0.00006 0.00044 -0.00005 0.00013 24 1PZ 0.00042 0.29984 -0.67757 0.48946 -0.20222 16 17 18 19 20 V V V V V Eigenvalues -- 0.04733 0.06925 0.09753 0.14993 0.16274 1 1 C 1S 0.00000 -0.31347 -0.27216 0.00000 0.00000 2 1PX 0.00000 0.45036 0.45309 0.00000 0.00000 3 1PY 0.66757 0.00000 0.00000 0.43647 -0.12388 4 1PZ 0.00000 -0.00012 -0.00009 0.00000 0.00000 5 2 C 1S 0.10356 -0.14898 0.12562 -0.32253 -0.43188 6 1PX 0.28691 -0.30253 0.35453 -0.33578 0.20784 7 1PY 0.16579 -0.09424 0.10653 -0.05503 0.45065 8 1PZ -0.00019 -0.00003 0.00004 -0.00008 0.00002 9 3 C 1S -0.10356 -0.14898 0.12562 0.32253 0.43188 10 1PX -0.28691 -0.30253 0.35453 0.33578 -0.20785 11 1PY 0.16578 0.09424 -0.10652 -0.05503 0.45065 12 1PZ 0.00019 -0.00003 0.00005 0.00008 -0.00002 13 4 H 1S 0.00000 0.08653 -0.06825 0.00000 0.00000 14 5 H 1S -0.12362 0.00905 0.13960 0.09888 0.21142 15 6 H 1S 0.12362 0.00905 0.13960 -0.09888 -0.21142 16 7 H 1S 0.00000 0.08649 -0.06814 0.00000 0.00000 17 8 O 1S 0.19798 0.16550 -0.02439 -0.02994 0.02507 18 1PX 0.02113 -0.15228 0.40085 0.41738 -0.08914 19 1PY 0.31895 0.41075 0.14860 0.00788 -0.07906 20 1PZ -0.00018 -0.00007 0.00000 -0.00001 0.00000 21 9 O 1S -0.19798 0.16550 -0.02439 0.02994 -0.02507 22 1PX -0.02113 -0.15227 0.40085 -0.41738 0.08914 23 1PY 0.31895 -0.41075 -0.14860 0.00787 -0.07906 24 1PZ 0.00018 -0.00007 0.00000 0.00001 0.00000 21 22 23 24 V V V V Eigenvalues -- 0.17401 0.18075 0.19872 0.20033 1 1 C 1S -0.50722 0.00008 0.00000 0.07318 2 1PX -0.38851 0.00021 0.00000 -0.03506 3 1PY 0.00000 0.00000 0.05725 0.00000 4 1PZ 0.00020 0.67016 0.00000 0.00010 5 2 C 1S -0.00078 0.00003 -0.06037 -0.31071 6 1PX 0.06057 -0.00006 0.30156 0.16517 7 1PY 0.00449 0.00003 -0.40558 -0.30286 8 1PZ 0.00002 0.00879 0.00003 0.00001 9 3 C 1S -0.00078 0.00003 0.06036 -0.31071 10 1PX 0.06057 -0.00006 -0.30155 0.16517 11 1PY -0.00449 -0.00003 -0.40558 0.30286 12 1PZ 0.00002 0.00879 -0.00003 0.00001 13 4 H 1S 0.53315 -0.51903 0.00000 -0.02603 14 5 H 1S 0.04322 -0.00009 0.48344 0.51936 15 6 H 1S 0.04322 -0.00009 -0.48343 0.51936 16 7 H 1S 0.53331 0.51889 0.00000 -0.02591 17 8 O 1S -0.03113 0.00001 0.02843 -0.00189 18 1PX 0.07028 -0.00004 -0.00124 -0.08975 19 1PY -0.00986 0.00000 0.06904 -0.05187 20 1PZ -0.00002 -0.07777 -0.00001 -0.00002 21 9 O 1S -0.03113 0.00001 -0.02843 -0.00189 22 1PX 0.07028 -0.00004 0.00124 -0.08975 23 1PY 0.00986 0.00000 0.06904 0.05187 24 1PZ -0.00002 -0.07777 0.00001 -0.00002 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.13009 2 1PX 0.13999 0.87943 3 1PY 0.00000 0.00000 0.69046 4 1PZ -0.00004 0.00007 0.00000 1.10178 5 2 C 1S 0.01966 -0.00203 0.04319 0.00001 1.12113 6 1PX 0.04059 0.00987 -0.07298 0.00001 -0.13657 7 1PY 0.04778 -0.02940 -0.01522 0.00002 0.02742 8 1PZ 0.00002 0.00000 -0.00004 -0.01178 -0.00002 9 3 C 1S 0.01966 -0.00203 -0.04319 0.00001 0.34080 10 1PX 0.04059 0.00987 0.07298 0.00001 -0.01639 11 1PY -0.04778 0.02940 -0.01522 -0.00002 0.51350 12 1PZ 0.00002 0.00000 0.00004 -0.01178 -0.00001 13 4 H 1S 0.56184 0.39656 0.00000 0.69547 0.02761 14 5 H 1S 0.04949 -0.06466 0.07576 0.00002 0.62080 15 6 H 1S 0.04949 -0.06466 -0.07576 0.00002 -0.03993 16 7 H 1S 0.56185 0.39619 0.00000 -0.69567 0.02759 17 8 O 1S 0.05918 -0.15129 -0.23523 0.00004 0.01899 18 1PX 0.20716 -0.17777 -0.41450 0.00008 -0.01403 19 1PY 0.33599 -0.51592 -0.46021 0.00014 -0.06813 20 1PZ -0.00005 0.00008 0.00014 0.10424 0.00000 21 9 O 1S 0.05918 -0.15129 0.23523 0.00004 0.08945 22 1PX 0.20716 -0.17778 0.41450 0.00008 -0.38946 23 1PY -0.33599 0.51592 -0.46020 -0.00014 -0.17374 24 1PZ -0.00005 0.00008 -0.00014 0.10424 -0.00005 6 7 8 9 10 6 1PX 0.84526 7 1PY -0.10785 0.97987 8 1PZ -0.00004 -0.00002 1.08163 9 3 C 1S -0.01638 -0.51350 -0.00001 1.12113 10 1PX 0.16208 0.04176 -0.00007 -0.13657 0.84526 11 1PY -0.04175 -0.57223 0.00000 -0.02742 0.10785 12 1PZ -0.00007 0.00000 0.91806 -0.00002 -0.00004 13 4 H 1S 0.04470 0.01033 0.00912 0.02761 0.04470 14 5 H 1S -0.51243 0.53962 -0.00004 -0.03993 -0.02820 15 6 H 1S -0.02820 0.03270 -0.00001 0.62080 -0.51242 16 7 H 1S 0.04466 0.01031 -0.00912 0.02759 0.04466 17 8 O 1S -0.03945 -0.03295 -0.00002 0.08945 0.28311 18 1PX -0.04925 -0.05084 -0.00001 -0.38946 -0.66121 19 1PY -0.02502 0.03679 -0.00004 0.17374 0.34799 20 1PZ 0.00005 0.00001 -0.27267 -0.00005 -0.00013 21 9 O 1S 0.28311 0.10400 0.00005 0.01899 -0.03945 22 1PX -0.66121 -0.28736 -0.00009 -0.01403 -0.04925 23 1PY -0.34800 0.00794 -0.00007 0.06813 0.02502 24 1PZ -0.00013 -0.00004 0.27540 0.00000 0.00005 11 12 13 14 15 11 1PY 0.97987 12 1PZ 0.00002 1.08163 13 4 H 1S -0.01033 0.00912 0.86707 14 5 H 1S -0.03270 -0.00001 -0.00165 0.81072 15 6 H 1S -0.53963 -0.00004 -0.00165 0.02458 0.81072 16 7 H 1S -0.01031 -0.00912 -0.05565 -0.00164 -0.00164 17 8 O 1S -0.10400 0.00005 0.00113 0.02525 -0.00831 18 1PX 0.28736 -0.00009 0.00141 -0.06044 0.01642 19 1PY 0.00795 0.00007 -0.04299 0.04978 -0.03817 20 1PZ 0.00004 0.27540 -0.08070 -0.00001 0.00003 21 9 O 1S 0.03295 -0.00002 0.00113 -0.00831 0.02525 22 1PX 0.05083 -0.00001 0.00141 0.01642 -0.06044 23 1PY 0.03679 0.00004 0.04299 0.03817 -0.04978 24 1PZ -0.00001 -0.27267 -0.08070 0.00003 -0.00001 16 17 18 19 20 16 7 H 1S 0.86709 17 8 O 1S 0.00115 1.85902 18 1PX 0.00140 0.09516 1.24107 19 1PY -0.04298 -0.25530 -0.03594 1.38722 20 1PZ 0.08074 0.00006 -0.00002 0.00012 1.90612 21 9 O 1S 0.00115 0.02514 0.05283 -0.00374 -0.00002 22 1PX 0.00140 0.05283 -0.02853 0.03201 -0.00003 23 1PY 0.04298 0.00374 -0.03201 0.16155 0.00000 24 1PZ 0.08074 -0.00002 -0.00003 0.00000 0.06969 21 22 23 24 21 9 O 1S 1.85902 22 1PX 0.09516 1.24107 23 1PY 0.25530 0.03594 1.38722 24 1PZ 0.00006 -0.00002 -0.00011 1.90612 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.13009 2 1PX 0.00000 0.87943 3 1PY 0.00000 0.00000 0.69046 4 1PZ 0.00000 0.00000 0.00000 1.10178 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12113 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 O 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 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.84526 7 1PY 0.00000 0.97987 8 1PZ 0.00000 0.00000 1.08163 9 3 C 1S 0.00000 0.00000 0.00000 1.12113 10 1PX 0.00000 0.00000 0.00000 0.00000 0.84526 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 O 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 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.97987 12 1PZ 0.00000 1.08163 13 4 H 1S 0.00000 0.00000 0.86707 14 5 H 1S 0.00000 0.00000 0.00000 0.81072 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.81072 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 O 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 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86709 17 8 O 1S 0.00000 1.85902 18 1PX 0.00000 0.00000 1.24107 19 1PY 0.00000 0.00000 0.00000 1.38722 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.90612 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 21 9 O 1S 1.85902 22 1PX 0.00000 1.24107 23 1PY 0.00000 0.00000 1.38722 24 1PZ 0.00000 0.00000 0.00000 1.90612 Gross orbital populations: 1 1 1 C 1S 1.13009 2 1PX 0.87943 3 1PY 0.69046 4 1PZ 1.10178 5 2 C 1S 1.12113 6 1PX 0.84526 7 1PY 0.97987 8 1PZ 1.08163 9 3 C 1S 1.12113 10 1PX 0.84526 11 1PY 0.97987 12 1PZ 1.08163 13 4 H 1S 0.86707 14 5 H 1S 0.81072 15 6 H 1S 0.81072 16 7 H 1S 0.86709 17 8 O 1S 1.85902 18 1PX 1.24107 19 1PY 1.38722 20 1PZ 1.90612 21 9 O 1S 1.85902 22 1PX 1.24107 23 1PY 1.38722 24 1PZ 1.90612 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.801756 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.027892 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.027893 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.867065 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.810720 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.810720 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.867088 0.000000 0.000000 8 O 0.000000 6.393434 0.000000 9 O 0.000000 0.000000 6.393434 Mulliken charges: 1 1 C 0.198244 2 C -0.027892 3 C -0.027893 4 H 0.132935 5 H 0.189280 6 H 0.189280 7 H 0.132912 8 O -0.393434 9 O -0.393434 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.464091 2 C 0.161388 3 C 0.161388 8 O -0.393434 9 O -0.393434 APT charges: 1 1 C 0.360899 2 C 0.081494 3 C 0.081493 4 H 0.094040 5 H 0.236855 6 H 0.236855 7 H 0.093999 8 O -0.592816 9 O -0.592816 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.548939 2 C 0.318349 3 C 0.318348 8 O -0.592816 9 O -0.592816 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3994 Y= 0.0000 Z= -0.0009 Tot= 0.3994 N-N= 1.171049628544D+02 E-N=-1.997924674727D+02 KE=-1.523817176352D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.184255 -0.968087 2 O -1.074264 -0.819342 3 O -0.982107 -0.883970 4 O -0.888621 -0.756479 5 O -0.816867 -0.678322 6 O -0.662709 -0.555661 7 O -0.635837 -0.525304 8 O -0.584978 -0.417103 9 O -0.580538 -0.466712 10 O -0.510051 -0.395745 11 O -0.496608 -0.284962 12 O -0.470814 -0.400943 13 O -0.465364 -0.252169 14 O -0.324661 -0.214286 15 V 0.023916 -0.208826 16 V 0.047326 -0.141160 17 V 0.069250 -0.101577 18 V 0.097526 -0.085602 19 V 0.149929 -0.060877 20 V 0.162739 -0.154353 21 V 0.174009 -0.233485 22 V 0.180753 -0.205804 23 V 0.198723 -0.178636 24 V 0.200333 -0.206314 Total kinetic energy from orbitals=-1.523817176352D+01 Exact polarizability: 32.809 0.000 47.197 0.001 0.000 11.153 Approx polarizability: 25.495 0.000 38.690 0.001 0.000 6.710 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 --- -8.0062 -4.6760 -0.0662 -0.0005 0.0756 5.3934 Low frequencies --- 214.8561 404.9422 695.5212 Diagonal vibrational polarizability: 4.3761152 5.1851154 21.6591768 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 -- 214.8536 404.9422 695.5212 Red. masses -- 2.8368 2.9000 6.8730 Frc consts -- 0.0772 0.2802 1.9589 IR Inten -- 31.2761 0.0000 0.7703 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.20 0.00 0.00 0.00 0.28 0.00 0.00 2 6 0.00 0.00 0.11 0.00 0.00 0.24 -0.20 -0.02 0.00 3 6 0.00 0.00 0.11 0.00 0.00 -0.24 -0.20 0.02 0.00 4 1 -0.42 0.00 0.46 0.00 0.06 0.00 0.36 0.00 -0.03 5 1 0.00 0.00 0.21 0.00 0.00 0.65 0.20 0.34 0.00 6 1 0.00 0.00 0.21 0.00 0.00 -0.65 0.20 -0.34 0.00 7 1 0.42 0.00 0.46 0.00 -0.06 0.00 0.36 0.00 0.03 8 8 0.00 0.00 -0.20 0.00 0.00 0.15 0.01 0.37 0.00 9 8 0.00 0.00 -0.20 0.00 0.00 -0.15 0.01 -0.37 0.00 4 5 6 A A A Frequencies -- 793.5329 797.9337 826.3299 Red. masses -- 1.5053 8.3742 1.1867 Frc consts -- 0.5585 3.1414 0.4774 IR Inten -- 0.0000 5.4786 81.1424 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 -0.15 -0.28 0.33 0.00 0.00 0.00 0.09 3 6 0.00 0.00 0.15 0.28 0.33 0.00 0.00 0.00 0.09 4 1 0.00 0.01 0.00 0.00 0.10 0.00 -0.01 0.00 -0.01 5 1 0.00 0.00 0.69 -0.31 0.30 0.00 0.00 0.00 -0.70 6 1 0.00 0.00 -0.69 0.31 0.30 0.00 0.00 0.00 -0.70 7 1 0.00 -0.01 0.00 0.00 0.10 0.00 0.01 0.00 -0.01 8 8 0.00 0.00 -0.01 0.23 -0.17 0.00 0.00 0.00 -0.02 9 8 0.00 0.00 0.01 -0.23 -0.17 0.00 0.00 0.00 -0.02 7 8 9 A A A Frequencies -- 977.8186 987.9887 1023.4749 Red. masses -- 2.3041 1.4896 1.0389 Frc consts -- 1.2980 0.8567 0.6412 IR Inten -- 80.0628 2.8889 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.24 0.00 0.00 0.00 0.19 0.00 0.00 0.00 2 6 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 4 1 0.00 0.36 0.00 0.64 0.00 -0.27 0.00 0.71 0.00 5 1 0.42 0.38 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 -0.42 0.38 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.00 0.36 0.00 -0.64 0.00 -0.27 0.00 -0.71 0.00 8 8 0.01 -0.15 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 9 8 -0.01 -0.15 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 10 11 12 A A A Frequencies -- 1046.4072 1047.0506 1121.2415 Red. masses -- 2.1191 6.3965 2.4816 Frc consts -- 1.3671 4.1317 1.8381 IR Inten -- 27.0218 56.8398 2.3822 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.00 0.00 0.00 -0.27 0.00 -0.12 0.00 0.00 2 6 -0.03 -0.02 0.00 0.35 0.00 0.00 0.16 -0.01 0.00 3 6 -0.03 0.02 0.00 -0.35 0.00 0.00 0.16 0.01 0.00 4 1 0.24 0.00 -0.02 0.00 0.36 0.00 -0.15 0.00 0.04 5 1 -0.46 -0.43 0.00 0.37 0.13 0.00 -0.37 -0.53 0.00 6 1 -0.46 0.43 0.00 -0.37 0.13 0.00 -0.37 0.53 0.00 7 1 0.24 0.00 0.02 0.00 0.35 0.00 -0.15 0.00 -0.04 8 8 -0.07 -0.06 0.00 0.25 0.07 0.00 -0.04 0.15 0.00 9 8 -0.07 0.06 0.00 -0.25 0.07 0.00 -0.04 -0.15 0.00 13 14 15 A A A Frequencies -- 1180.9056 1197.8018 1284.4980 Red. masses -- 3.2611 1.2770 1.1294 Frc consts -- 2.6794 1.0794 1.0979 IR Inten -- 145.9052 2.6011 3.2964 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.00 0.00 0.00 0.01 0.00 -0.09 0.00 0.00 2 6 0.17 0.00 0.00 0.07 0.05 0.00 0.03 0.00 0.00 3 6 0.17 0.00 0.00 -0.07 0.05 0.00 0.03 0.00 0.00 4 1 -0.10 0.00 0.11 0.00 0.42 0.00 0.57 0.00 -0.41 5 1 0.52 0.35 0.00 -0.40 -0.39 0.00 0.04 0.02 0.00 6 1 0.52 -0.35 0.00 0.40 -0.39 0.00 0.04 -0.02 0.00 7 1 -0.10 0.00 -0.11 0.00 0.42 0.00 0.57 0.00 0.41 8 8 -0.21 0.00 0.00 -0.04 -0.05 0.00 -0.03 0.00 0.00 9 8 -0.21 0.00 0.00 0.04 -0.05 0.00 -0.03 0.00 0.00 16 17 18 A A A Frequencies -- 1306.9581 1698.7659 2659.4380 Red. masses -- 1.6710 7.5792 1.0965 Frc consts -- 1.6817 12.8867 4.5691 IR Inten -- 27.0300 18.4270 39.0193 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.15 0.00 0.03 0.00 0.00 0.00 0.00 0.09 2 6 -0.09 -0.06 0.00 0.02 0.55 0.00 0.00 0.00 0.00 3 6 0.09 -0.06 0.00 0.02 -0.55 0.00 0.00 0.00 0.00 4 1 0.00 0.63 0.00 0.02 0.00 0.02 -0.40 0.00 -0.58 5 1 0.19 0.19 0.00 -0.38 0.24 0.00 0.00 0.00 0.00 6 1 -0.19 0.19 0.00 -0.38 -0.24 0.00 0.00 0.00 0.00 7 1 0.00 0.63 0.00 0.02 0.00 -0.02 0.40 0.00 -0.58 8 8 -0.06 0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 9 8 0.06 0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 2696.9324 2770.6331 2784.4225 Red. masses -- 1.0397 1.0757 1.0954 Frc consts -- 4.4557 4.8653 5.0039 IR Inten -- 32.7544 236.8192 131.2974 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.03 0.04 0.00 0.04 -0.05 0.00 3 6 0.00 0.00 0.00 0.03 0.04 0.00 0.04 0.05 0.00 4 1 0.37 0.00 0.60 0.00 0.00 0.00 0.01 0.00 0.02 5 1 0.02 -0.02 0.00 0.49 -0.51 0.00 -0.49 0.51 0.00 6 1 0.02 0.02 0.00 -0.49 -0.51 0.00 -0.49 -0.51 0.00 7 1 0.37 0.00 -0.60 0.00 0.00 0.00 0.01 0.00 -0.02 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 207.82517 215.62527 410.91058 X -0.00001 1.00000 0.00000 Y 1.00000 0.00001 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.41676 0.40169 0.21079 Rotational constants (GHZ): 8.68394 8.36980 4.39205 Zero-point vibrational energy 164590.9 (Joules/Mol) 39.33817 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 309.13 582.62 1000.70 1141.72 1148.05 (Kelvin) 1188.90 1406.86 1421.49 1472.55 1505.54 1506.47 1613.21 1699.06 1723.37 1848.10 1880.42 2444.14 3826.33 3880.28 3986.32 4006.16 Zero-point correction= 0.062689 (Hartree/Particle) Thermal correction to Energy= 0.066966 Thermal correction to Enthalpy= 0.067910 Thermal correction to Gibbs Free Energy= 0.035755 Sum of electronic and zero-point Energies= -0.025342 Sum of electronic and thermal Energies= -0.021065 Sum of electronic and thermal Enthalpies= -0.020121 Sum of electronic and thermal Free Energies= -0.052276 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 42.022 14.830 67.676 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.425 Vibrational 40.244 8.868 4.512 Vibration 1 0.645 1.818 2.002 Vibration 2 0.770 1.459 0.945 Q Log10(Q) Ln(Q) Total Bot 0.357928D-16 -16.446205 -37.868786 Total V=0 0.244816D+13 12.388840 28.526358 Vib (Bot) 0.306712D-28 -28.513269 -65.654227 Vib (Bot) 1 0.922610D+00 -0.034982 -0.080549 Vib (Bot) 2 0.438555D+00 -0.357976 -0.824271 Vib (V=0) 0.209786D+01 0.321776 0.740916 Vib (V=0) 1 0.154938D+01 0.190159 0.437858 Vib (V=0) 2 0.116508D+01 0.066355 0.152789 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.485757D+05 4.686419 10.790878 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109223 -0.000146387 0.000009261 2 6 -0.000039632 -0.000126509 0.000001817 3 6 -0.000110528 -0.000073689 0.000001922 4 1 -0.000021402 -0.000028641 -0.000002986 5 1 -0.000030787 0.000004688 0.000000799 6 1 0.000013116 -0.000028365 0.000000854 7 1 -0.000021754 -0.000029040 0.000002675 8 8 0.000052605 0.000294899 -0.000007288 9 8 0.000267606 0.000133044 -0.000007055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294899 RMS 0.000096682 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000190767 RMS 0.000059277 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 0.02709 0.05657 Eigenvalues --- 0.07580 0.07802 0.08285 0.08828 0.09282 Eigenvalues --- 0.18556 0.23976 0.25103 0.25629 0.27025 Eigenvalues --- 0.27871 0.30423 0.33134 0.34784 0.43300 Eigenvalues --- 0.69001 Angle between quadratic step and forces= 42.25 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025911 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07402 0.00002 0.00000 -0.00004 -0.00004 2.07398 R2 2.07403 0.00002 0.00000 -0.00005 -0.00005 2.07398 R3 2.75591 0.00019 0.00000 0.00064 0.00064 2.75655 R4 2.75591 0.00019 0.00000 0.00064 0.00064 2.75655 R5 2.54261 0.00001 0.00000 0.00005 0.00005 2.54266 R6 2.01898 -0.00003 0.00000 -0.00006 -0.00006 2.01892 R7 2.65159 -0.00013 0.00000 -0.00048 -0.00048 2.65111 R8 2.01898 -0.00003 0.00000 -0.00006 -0.00006 2.01892 R9 2.65159 -0.00013 0.00000 -0.00048 -0.00048 2.65111 A1 2.03339 -0.00003 0.00000 -0.00020 -0.00020 2.03320 A2 1.89212 0.00002 0.00000 0.00011 0.00011 1.89223 A3 1.89212 0.00002 0.00000 0.00011 0.00011 1.89223 A4 1.89214 0.00002 0.00000 0.00008 0.00008 1.89223 A5 1.89214 0.00002 0.00000 0.00008 0.00008 1.89223 A6 1.85399 -0.00006 0.00000 -0.00019 -0.00019 1.85380 A7 2.38579 -0.00004 0.00000 -0.00038 -0.00038 2.38541 A8 1.93033 0.00006 0.00000 0.00020 0.00020 1.93053 A9 1.96707 -0.00002 0.00000 0.00018 0.00018 1.96725 A10 2.38579 -0.00004 0.00000 -0.00038 -0.00038 2.38541 A11 1.93033 0.00006 0.00000 0.00020 0.00020 1.93053 A12 1.96707 -0.00002 0.00000 0.00018 0.00018 1.96725 A13 1.85507 -0.00003 0.00000 -0.00010 -0.00010 1.85496 A14 1.85507 -0.00003 0.00000 -0.00010 -0.00010 1.85496 D1 2.03072 0.00000 0.00000 -0.00031 -0.00031 2.03041 D2 -2.02998 -0.00001 0.00000 -0.00043 -0.00043 -2.03041 D3 0.00039 0.00000 0.00000 -0.00039 -0.00039 0.00000 D4 -2.03072 0.00000 0.00000 0.00031 0.00031 -2.03041 D5 2.02998 0.00001 0.00000 0.00043 0.00043 2.03041 D6 -0.00039 0.00000 0.00000 0.00039 0.00039 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14155 0.00000 0.00000 -0.00004 -0.00004 3.14159 D9 3.14156 0.00000 0.00000 0.00003 0.00003 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00025 0.00000 0.00000 -0.00025 -0.00025 0.00000 D12 -3.14137 0.00000 0.00000 -0.00022 -0.00022 3.14159 D13 -0.00025 0.00000 0.00000 0.00025 0.00025 0.00000 D14 3.14137 0.00000 0.00000 0.00022 0.00022 -3.14159 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.000599 0.001800 YES RMS Displacement 0.000259 0.001200 YES Predicted change in Energy=-2.289172D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0975 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0975 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4584 -DE/DX = 0.0002 ! ! R4 R(1,9) 1.4584 -DE/DX = 0.0002 ! ! R5 R(2,3) 1.3455 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0684 -DE/DX = 0.0 ! ! R7 R(2,9) 1.4032 -DE/DX = -0.0001 ! ! R8 R(3,6) 1.0684 -DE/DX = 0.0 ! ! R9 R(3,8) 1.4032 -DE/DX = -0.0001 ! ! A1 A(4,1,7) 116.5047 -DE/DX = 0.0 ! ! A2 A(4,1,8) 108.4105 -DE/DX = 0.0 ! ! A3 A(4,1,9) 108.4105 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.4119 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.4118 -DE/DX = 0.0 ! ! A6 A(8,1,9) 106.2257 -DE/DX = -0.0001 ! ! A7 A(3,2,5) 136.6957 -DE/DX = 0.0 ! ! A8 A(3,2,9) 110.5997 -DE/DX = 0.0001 ! ! A9 A(5,2,9) 112.7046 -DE/DX = 0.0 ! ! A10 A(2,3,6) 136.6956 -DE/DX = 0.0 ! ! A11 A(2,3,8) 110.5997 -DE/DX = 0.0001 ! ! A12 A(6,3,8) 112.7047 -DE/DX = 0.0 ! ! A13 A(1,8,3) 106.2874 -DE/DX = 0.0 ! ! A14 A(1,9,2) 106.2874 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 116.3519 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -116.3094 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) 0.0224 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -116.3519 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 116.3095 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) -0.0223 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0001 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 180.0022 -DE/DX = 0.0 ! ! D9 D(9,2,3,6) -180.002 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) 0.0001 -DE/DX = 0.0 ! ! D11 D(3,2,9,1) 0.0143 -DE/DX = 0.0 ! ! D12 D(5,2,9,1) 180.0127 -DE/DX = 0.0 ! ! D13 D(2,3,8,1) -0.0144 -DE/DX = 0.0 ! ! D14 D(6,3,8,1) -180.0129 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-263|Freq|RPM6|ZDO|C3H4O2|PTH115|05-Feb-2018 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Tit le Card Required||0,1|C,-3.3165431142,2.6232318533,0.0001617841|C,-1.4 66339511,3.9723999013,0.0000185622|C,-2.5435011666,4.7786698642,-0.000 3591037|H,-3.6628455877,2.1610136273,0.933431184|H,-0.4047853449,4.093 1421464,0.0000352462|H,-2.7268280405,5.8312226379,-0.0007796693|H,-3.6 623539989,2.1607979674,-0.9331845874|O,-3.7257975788,4.0229970907,-0.0 00086851|O,-1.8581771275,2.6250593014,0.0005654349||Version=EM64W-G09R evD.01|State=1-A|HF=-0.0880311|RMSD=5.121e-010|RMSF=9.668e-005|ZeroPoi nt=0.0626894|Thermal=0.066966|Dipole=0.0941664,0.1258031,-0.0003678|Di poleDeriv=0.4337565,0.0792019,0.0001379,0.0792024,0.4802852,0.0000882, 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File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 05 17:15:56 2018.