Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10228. 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 17-Oct-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\dioxole_llt15_q2.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # opt pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint -------------------------------------------------------------------- 1/14=-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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-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 -0.00666 1.20985 0. H 0.02473 1.86904 0.9019 H 0.02473 1.86904 -0.90191 O -1.25801 0.34249 0. O 1.1699 0.23968 0. C -0.76246 -1.09971 0. H -1.3962 -1.96184 0.00001 C 0.66791 -1.09971 0. H 1.32806 -1.94179 -0.00012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1176 estimate D2E/DX2 ! ! R2 R(1,3) 1.1176 estimate D2E/DX2 ! ! R3 R(1,4) 1.5226 estimate D2E/DX2 ! ! R4 R(1,5) 1.525 estimate D2E/DX2 ! ! R5 R(4,6) 1.525 estimate D2E/DX2 ! ! R6 R(5,8) 1.4304 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.4304 estimate D2E/DX2 ! ! R9 R(8,9) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.6128 estimate D2E/DX2 ! ! A2 A(2,1,4) 111.045 estimate D2E/DX2 ! ! A3 A(2,1,5) 110.7069 estimate D2E/DX2 ! ! A4 A(3,1,4) 111.0451 estimate D2E/DX2 ! ! A5 A(3,1,5) 110.7068 estimate D2E/DX2 ! ! A6 A(4,1,5) 105.7643 estimate D2E/DX2 ! ! A7 A(1,4,6) 105.7644 estimate D2E/DX2 ! ! A8 A(1,5,8) 108.9629 estimate D2E/DX2 ! ! A9 A(4,6,7) 124.7186 estimate D2E/DX2 ! ! A10 A(4,6,8) 108.9629 estimate D2E/DX2 ! ! A11 A(7,6,8) 126.3186 estimate D2E/DX2 ! ! A12 A(5,8,6) 110.5455 estimate D2E/DX2 ! ! A13 A(5,8,9) 121.3598 estimate D2E/DX2 ! ! A14 A(6,8,9) 128.0947 estimate D2E/DX2 ! ! D1 D(2,1,4,6) -120.1511 estimate D2E/DX2 ! ! D2 D(3,1,4,6) 120.1511 estimate D2E/DX2 ! ! D3 D(5,1,4,6) 0.0 estimate D2E/DX2 ! ! D4 D(2,1,5,8) 120.3722 estimate D2E/DX2 ! ! D5 D(3,1,5,8) -120.3722 estimate D2E/DX2 ! ! D6 D(4,1,5,8) 0.0 estimate D2E/DX2 ! ! D7 D(1,4,6,7) 179.9992 estimate D2E/DX2 ! ! D8 D(1,4,6,8) 0.0 estimate D2E/DX2 ! ! D9 D(1,5,8,6) 0.0 estimate D2E/DX2 ! ! D10 D(1,5,8,9) 179.9923 estimate D2E/DX2 ! ! D11 D(4,6,8,5) 0.0 estimate D2E/DX2 ! ! D12 D(4,6,8,9) -179.9917 estimate D2E/DX2 ! ! D13 D(7,6,8,5) -179.9991 estimate D2E/DX2 ! ! D14 D(7,6,8,9) 0.0091 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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 -0.006656 1.209850 -0.000001 2 1 0 0.024731 1.869042 0.901902 3 1 0 0.024733 1.869041 -0.901905 4 8 0 -1.258007 0.342492 -0.000001 5 8 0 1.169899 0.239683 0.000000 6 6 0 -0.762463 -1.099707 0.000000 7 1 0 -1.396197 -1.961845 0.000013 8 6 0 0.667908 -1.099707 0.000000 9 1 0 1.328058 -1.941789 -0.000122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.117564 0.000000 3 H 1.117564 1.803807 0.000000 4 O 1.522560 2.188424 2.188425 0.000000 5 O 1.524961 2.186241 2.186240 2.430082 0.000000 6 C 2.430082 3.201027 3.201027 1.524960 2.351167 7 H 3.462726 4.184272 4.184278 2.308477 3.381061 8 C 2.406053 3.168687 3.168686 2.406052 1.430371 9 H 3.422614 4.127316 4.127262 3.450460 2.187198 6 7 8 9 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.430371 2.236920 0.000000 9 H 2.253748 2.724328 1.070000 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 1.242510 -0.119177 0.000002 2 1 0 1.897666 -0.198491 0.901905 3 1 0 1.897665 -0.198493 -0.901902 4 8 0 0.468595 1.192023 0.000002 5 8 0 0.189229 -1.221947 0.000003 6 6 0 -1.005866 0.802834 0.000003 7 1 0 -1.819558 1.497676 0.000016 8 6 0 -1.110043 -0.623739 0.000003 9 1 0 -1.997969 -1.220805 -0.000119 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8896104 7.6104989 3.9736492 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.348004246230 -0.225211329467 0.000004378694 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 H2 Shell 2 S 6 bf 5 - 5 3.586068380393 -0.375093417526 1.704354047122 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 H3 Shell 3 S 6 bf 6 - 6 3.586066220419 -0.375097049307 -1.704347179460 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 O4 Shell 4 SP 6 bf 7 - 10 0.885515798707 2.252596495236 0.000004378694 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 O5 Shell 5 SP 6 bf 11 - 14 0.357590176252 -2.309145931312 0.000006268421 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 C6 Shell 6 SP 6 bf 15 - 18 -1.900810669325 1.517135681641 0.000006268421 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 H7 Shell 7 S 6 bf 19 - 19 -3.438465674979 2.830196682317 0.000030494710 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 C8 Shell 8 SP 6 bf 20 - 23 -2.097677365589 -1.178695106117 0.000006268421 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 H9 Shell 9 S 6 bf 24 - 24 -3.775613993406 -2.306986203216 -0.000224032503 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 114.2642991962 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.525011329034E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9965 ********************************************************************** 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 -- -1.11208 -1.03037 -0.94924 -0.87448 -0.78047 Alpha occ. eigenvalues -- -0.64814 -0.59757 -0.58687 -0.57627 -0.50097 Alpha occ. eigenvalues -- -0.48831 -0.46112 -0.43881 -0.32305 Alpha virt. eigenvalues -- 0.01295 0.03323 0.05340 0.09231 0.13351 Alpha virt. eigenvalues -- 0.15236 0.17086 0.17284 0.19339 0.20048 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.11208 -1.03037 -0.94924 -0.87448 -0.78047 1 1 C 1S 0.30657 0.12026 -0.38118 0.53849 -0.06422 2 1PX -0.17477 -0.01095 -0.03543 0.13849 -0.07597 3 1PY -0.01715 0.22453 0.03617 -0.04910 -0.24286 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.09395 0.04360 -0.17836 0.28487 -0.04502 6 3 H 1S 0.09396 0.04360 -0.17836 0.28487 -0.04502 7 4 O 1S 0.37922 0.73949 -0.08545 -0.37460 -0.07688 8 1PX -0.05197 -0.04204 -0.20417 0.10717 -0.36091 9 1PY -0.16533 -0.13140 0.05486 -0.16172 0.08038 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 O 1S 0.63739 -0.51968 -0.19721 -0.29021 0.14694 12 1PX -0.06940 0.06855 -0.26325 0.19229 0.37204 13 1PY 0.21742 -0.03573 -0.01609 0.15151 0.01629 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00001 15 6 C 1S 0.23095 0.15608 0.48253 0.22303 0.41389 16 1PX 0.11769 0.15001 -0.07547 -0.15462 -0.00355 17 1PY -0.09812 0.05959 -0.13890 -0.14669 0.23729 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.04716 0.04518 0.21069 0.11575 0.29382 20 8 C 1S 0.31413 -0.10229 0.49941 0.17439 -0.37722 21 1PX 0.20461 -0.10115 -0.07573 -0.12969 0.06216 22 1PY 0.01812 0.12015 0.14260 0.20437 0.27430 23 1PZ 0.00000 0.00000 -0.00001 0.00000 0.00002 24 9 H 1S 0.07353 -0.04124 0.22444 0.08031 -0.29801 6 7 8 9 10 O O O O O Eigenvalues -- -0.64814 -0.59757 -0.58687 -0.57627 -0.50097 1 1 C 1S -0.04993 0.00001 -0.06921 -0.08615 -0.10142 2 1PX -0.30402 0.00005 -0.26284 -0.30063 0.32887 3 1PY 0.04259 0.00006 -0.27343 0.27034 -0.09701 4 1PZ 0.00001 0.62054 0.00012 -0.00003 -0.00004 5 2 H 1S -0.14447 0.34458 -0.12943 -0.18407 0.09445 6 3 H 1S -0.14449 -0.34453 -0.12957 -0.18404 0.09450 7 4 O 1S -0.20292 -0.00001 0.10798 0.03593 0.17715 8 1PX -0.09957 0.00004 -0.04896 0.60392 0.17746 9 1PY -0.31797 0.00000 0.07069 -0.20432 0.45155 10 1PZ 0.00001 0.35573 0.00007 -0.00001 -0.00002 11 5 O 1S -0.22400 0.00000 0.04130 0.12396 0.08715 12 1PX -0.06123 -0.00010 0.58105 0.12650 0.01803 13 1PY 0.38229 -0.00003 0.07372 -0.02697 -0.16983 14 1PZ 0.00002 0.41943 0.00007 -0.00001 0.00004 15 6 C 1S -0.08112 0.00003 -0.15827 0.05687 0.01555 16 1PX 0.28005 -0.00004 0.07829 -0.45070 -0.05393 17 1PY -0.29689 0.00004 -0.21480 -0.07012 -0.45402 18 1PZ 0.00001 0.17749 0.00002 0.00000 0.00002 19 7 H 1S -0.30163 0.00005 -0.23031 0.22632 -0.20546 20 8 C 1S -0.04434 -0.00002 0.14696 -0.09814 0.05929 21 1PX 0.32127 0.00007 -0.44921 -0.04677 0.14112 22 1PY 0.24599 -0.00001 0.06893 0.18832 0.45447 23 1PZ 0.00003 0.20863 0.00001 0.00001 0.00006 24 9 H 1S -0.28185 -0.00006 0.30905 -0.10825 -0.26324 11 12 13 14 15 O O O O V Eigenvalues -- -0.48831 -0.46112 -0.43881 -0.32305 0.01295 1 1 C 1S 0.02238 0.00001 0.00000 0.00000 0.00002 2 1PX -0.10416 -0.00003 0.00000 -0.00001 -0.00003 3 1PY -0.26023 0.00000 0.00000 -0.00001 -0.00006 4 1PZ 0.00000 -0.33768 -0.20470 0.11653 -0.00093 5 2 H 1S -0.02093 -0.24774 -0.16077 0.14973 0.00653 6 3 H 1S -0.02092 0.24773 0.16077 -0.14973 -0.00654 7 4 O 1S 0.15196 -0.00001 0.00000 0.00000 0.00001 8 1PX 0.15818 -0.00002 0.00000 -0.00001 -0.00001 9 1PY 0.48043 -0.00003 0.00000 -0.00001 -0.00002 10 1PZ 0.00000 -0.12919 0.77179 -0.47587 0.16989 11 5 O 1S -0.21088 0.00000 0.00000 0.00000 -0.00002 12 1PX -0.06495 0.00001 0.00000 0.00000 0.00000 13 1PY 0.66131 0.00000 0.00000 0.00000 -0.00004 14 1PZ 0.00000 0.66465 -0.33244 -0.47021 -0.21274 15 6 C 1S -0.09818 -0.00001 0.00000 -0.00001 -0.00001 16 1PX -0.22190 0.00001 0.00000 0.00000 -0.00003 17 1PY 0.17044 0.00003 0.00000 0.00000 0.00000 18 1PZ 0.00001 0.25545 0.42898 0.51893 -0.67075 19 7 H 1S 0.15499 0.00001 0.00000 0.00000 0.00001 20 8 C 1S 0.06006 0.00002 0.00001 0.00002 0.00005 21 1PX 0.15925 -0.00004 -0.00001 -0.00002 -0.00001 22 1PY -0.11889 -0.00005 0.00000 -0.00002 -0.00005 23 1PZ 0.00000 0.48941 0.12729 0.47408 0.68984 24 9 H 1S -0.00740 0.00003 0.00000 -0.00001 -0.00004 16 17 18 19 20 V V V V V Eigenvalues -- 0.03323 0.05340 0.09231 0.13351 0.15236 1 1 C 1S -0.03242 -0.35006 -0.29243 -0.00781 -0.00100 2 1PX 0.12064 0.44840 0.37487 0.08471 -0.04070 3 1PY 0.63652 -0.02290 -0.17532 0.40369 -0.23654 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.00265 0.10779 -0.01405 -0.02048 0.00818 6 3 H 1S 0.00265 0.10779 -0.01405 -0.02047 0.00818 7 4 O 1S -0.16396 0.13354 -0.00527 -0.00671 -0.01256 8 1PX 0.08398 -0.20460 0.45011 -0.30713 0.16558 9 1PY 0.31319 -0.41259 -0.22159 0.04566 -0.10730 10 1PZ 0.00001 0.00000 0.00000 0.00000 0.00000 11 5 O 1S 0.17703 0.14518 -0.05114 -0.03203 0.02885 12 1PX 0.05771 -0.06152 0.36342 0.44082 -0.20591 13 1PY 0.33921 0.41529 0.06338 -0.05276 -0.07293 14 1PZ -0.00002 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.14904 -0.18898 0.19671 -0.37492 -0.28298 16 1PX 0.32493 -0.29282 0.37049 -0.17084 0.21462 17 1PY 0.17616 -0.09176 0.11926 0.11645 0.53892 18 1PZ -0.00006 -0.00002 0.00000 0.00000 0.00000 19 7 H 1S -0.12623 0.05758 0.04975 0.17781 0.04424 20 8 C 1S -0.12207 -0.13645 0.12735 0.44193 0.30017 21 1PX -0.23423 -0.23259 0.31701 0.32056 -0.18884 22 1PY 0.17693 0.13399 -0.18796 0.02655 0.54567 23 1PZ 0.00008 0.00002 0.00001 -0.00002 -0.00001 24 9 H 1S 0.14711 0.03902 0.08771 -0.14380 -0.11211 21 22 23 24 V V V V Eigenvalues -- 0.17086 0.17284 0.19339 0.20048 1 1 C 1S -0.00003 -0.46578 0.02212 0.00747 2 1PX -0.00003 -0.45230 -0.05047 -0.01144 3 1PY 0.00000 0.06449 -0.01672 0.00493 4 1PZ 0.66740 -0.00004 0.00000 0.00000 5 2 H 1S -0.52112 0.53016 0.00738 0.00054 6 3 H 1S 0.52119 0.53009 0.00738 0.00054 7 4 O 1S 0.00000 -0.03048 -0.00356 -0.03635 8 1PX 0.00000 0.04009 -0.03616 0.04883 9 1PY 0.00000 0.02984 0.03086 0.06601 10 1PZ -0.07608 0.00000 0.00000 0.00000 11 5 O 1S 0.00000 -0.03299 -0.02935 0.02850 12 1PX 0.00000 0.05244 -0.04120 -0.05935 13 1PY 0.00000 -0.03608 -0.08401 0.03850 14 1PZ -0.07386 0.00000 -0.00001 0.00000 15 6 C 1S 0.00000 0.01236 -0.22534 -0.23553 16 1PX 0.00000 0.02032 0.07839 0.42872 17 1PY 0.00000 0.01359 -0.10338 -0.38312 18 1PZ 0.00426 0.00000 -0.00002 0.00000 19 7 H 1S 0.00000 -0.00386 0.28835 0.67207 20 8 C 1S 0.00000 0.02497 -0.30437 0.00433 21 1PX 0.00000 0.03128 0.38874 -0.26277 22 1PY -0.00001 -0.03335 0.35365 -0.13141 23 1PZ 0.01087 0.00000 0.00006 -0.00002 24 9 H 1S 0.00000 -0.01429 0.68198 -0.24866 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.14667 2 1PX 0.12330 0.85553 3 1PY -0.01072 -0.03249 0.68040 4 1PZ 0.00000 0.00000 0.00000 1.10916 5 2 H 1S 0.56062 0.39768 -0.05110 0.69564 0.86993 6 3 H 1S 0.56062 0.39768 -0.05110 -0.69565 -0.04350 7 4 O 1S 0.05196 -0.10489 0.21665 0.00000 0.00427 8 1PX 0.15921 -0.07500 0.36099 0.00000 -0.00100 9 1PY -0.37221 0.47572 -0.58640 0.00000 0.05252 10 1PZ 0.00000 0.00000 0.00000 0.10186 -0.08152 11 5 O 1S 0.05291 -0.15895 -0.19415 0.00000 -0.00008 12 1PX 0.23125 -0.28074 -0.40974 0.00000 -0.01034 13 1PY 0.31838 -0.53903 -0.38102 0.00000 -0.05106 14 1PZ 0.00000 0.00000 0.00000 0.09819 -0.07420 15 6 C 1S 0.01099 0.00957 0.03260 0.00000 0.02523 16 1PX 0.03956 -0.01106 -0.06192 0.00000 0.03815 17 1PY 0.04278 -0.03239 -0.02714 0.00000 0.00568 18 1PZ 0.00001 -0.00001 -0.00001 -0.00693 0.01321 19 7 H 1S 0.03769 -0.04402 0.06165 0.00000 -0.00468 20 8 C 1S 0.01520 -0.00213 -0.03445 0.00000 0.02484 21 1PX 0.02787 0.01926 0.06209 0.00000 0.03789 22 1PY -0.04790 0.02052 -0.03087 0.00000 -0.01266 23 1PZ 0.00000 0.00000 0.00000 -0.01323 0.00232 24 9 H 1S 0.04592 -0.07078 -0.06456 0.00000 -0.00543 6 7 8 9 10 6 3 H 1S 0.86993 7 4 O 1S 0.00427 1.90558 8 1PX -0.00100 0.09270 1.24288 9 1PY 0.05252 0.21531 0.03502 1.32557 10 1PZ 0.08152 0.00000 0.00000 0.00000 1.93070 11 5 O 1S -0.00008 0.01889 0.04422 -0.00462 0.00000 12 1PX -0.01034 0.03852 -0.02445 -0.00305 0.00000 13 1PY -0.05106 -0.00155 0.04071 0.14972 0.00000 14 1PZ 0.07420 0.00000 0.00000 0.00000 0.06105 15 6 C 1S 0.02523 0.07130 -0.41032 -0.14436 0.00000 16 1PX 0.03815 0.22473 -0.72176 -0.28195 0.00000 17 1PY 0.00568 0.07087 -0.25258 0.02797 0.00000 18 1PZ -0.01321 0.00000 -0.00001 -0.00001 0.22855 19 7 H 1S -0.00468 -0.00207 0.05008 0.03559 0.00000 20 8 C 1S 0.02484 0.01090 -0.00236 0.06109 -0.00001 21 1PX 0.03789 -0.02621 -0.03051 0.03432 0.00001 22 1PY -0.01266 0.02525 0.07101 0.02863 0.00001 23 1PZ -0.00232 0.00000 0.00000 0.00000 -0.23274 24 9 H 1S -0.00543 0.01990 -0.06415 -0.04041 0.00001 11 12 13 14 15 11 5 O 1S 1.88069 12 1PX 0.07914 1.23224 13 1PY -0.24288 -0.01621 1.38102 14 1PZ 0.00000 0.00000 0.00000 1.89857 15 6 C 1S 0.01554 -0.01724 -0.06875 0.00000 1.15266 16 1PX -0.03396 -0.04860 -0.02929 0.00000 -0.12314 17 1PY -0.03050 -0.05445 0.04559 0.00000 0.03082 18 1PZ 0.00000 0.00000 -0.00001 -0.28477 -0.00001 19 7 H 1S 0.02026 -0.04912 0.05314 0.00000 0.64482 20 8 C 1S 0.09039 -0.38845 0.22074 0.00000 0.30022 21 1PX 0.25418 -0.59482 0.40599 -0.00001 0.04132 22 1PY -0.12451 0.35103 -0.05796 -0.00001 0.49888 23 1PZ 0.00000 0.00000 -0.00001 0.29512 -0.00001 24 9 H 1S -0.00392 0.03286 -0.04214 0.00000 -0.04432 16 17 18 19 20 16 1PX 0.81162 17 1PY -0.10395 0.96935 18 1PZ 0.00000 0.00001 1.10014 19 7 H 1S -0.50066 0.52878 0.00001 0.81973 20 8 C 1S -0.02980 -0.49916 0.00003 -0.04159 1.14316 21 1PX 0.13477 -0.02871 -0.00003 -0.03193 -0.13401 22 1PY -0.06380 -0.61391 -0.00003 -0.03735 -0.00533 23 1PZ 0.00000 -0.00001 0.92534 0.00000 0.00002 24 9 H 1S -0.03188 0.03959 -0.00002 0.02580 0.63663 21 22 23 24 21 1PX 0.86196 22 1PY 0.11152 0.94701 23 1PZ 0.00000 0.00000 1.04800 24 9 H 1S -0.57872 -0.44823 -0.00006 0.81752 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.14667 2 1PX 0.00000 0.85553 3 1PY 0.00000 0.00000 0.68040 4 1PZ 0.00000 0.00000 0.00000 1.10916 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86993 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.86993 7 4 O 1S 0.00000 1.90558 8 1PX 0.00000 0.00000 1.24288 9 1PY 0.00000 0.00000 0.00000 1.32557 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.93070 11 5 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 O 1S 1.88069 12 1PX 0.00000 1.23224 13 1PY 0.00000 0.00000 1.38102 14 1PZ 0.00000 0.00000 0.00000 1.89857 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 1.15266 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PX 0.81162 17 1PY 0.00000 0.96935 18 1PZ 0.00000 0.00000 1.10014 19 7 H 1S 0.00000 0.00000 0.00000 0.81973 20 8 C 1S 0.00000 0.00000 0.00000 0.00000 1.14316 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 21 1PX 0.86196 22 1PY 0.00000 0.94701 23 1PZ 0.00000 0.00000 1.04800 24 9 H 1S 0.00000 0.00000 0.00000 0.81752 Gross orbital populations: 1 1 1 C 1S 1.14667 2 1PX 0.85553 3 1PY 0.68040 4 1PZ 1.10916 5 2 H 1S 0.86993 6 3 H 1S 0.86993 7 4 O 1S 1.90558 8 1PX 1.24288 9 1PY 1.32557 10 1PZ 1.93070 11 5 O 1S 1.88069 12 1PX 1.23224 13 1PY 1.38102 14 1PZ 1.89857 15 6 C 1S 1.15266 16 1PX 0.81162 17 1PY 0.96935 18 1PZ 1.10014 19 7 H 1S 0.81973 20 8 C 1S 1.14316 21 1PX 0.86196 22 1PY 0.94701 23 1PZ 1.04800 24 9 H 1S 0.81752 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.791751 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.869926 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.869926 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 6.404731 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.392528 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.033761 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 H 0.819726 0.000000 0.000000 8 C 0.000000 4.000132 0.000000 9 H 0.000000 0.000000 0.817518 Mulliken charges: 1 1 C 0.208249 2 H 0.130074 3 H 0.130074 4 O -0.404731 5 O -0.392528 6 C -0.033761 7 H 0.180274 8 C -0.000132 9 H 0.182482 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.468397 4 O -0.404731 5 O -0.392528 6 C 0.146513 8 C 0.182350 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5110 Y= -0.3070 Z= -0.0001 Tot= 0.5962 N-N= 1.142642991962D+02 E-N=-1.949841920850D+02 KE=-1.491391547938D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.112077 -0.895565 2 O -1.030369 -0.783860 3 O -0.949241 -0.867870 4 O -0.874481 -0.765220 5 O -0.780471 -0.674773 6 O -0.648144 -0.534320 7 O -0.597569 -0.501937 8 O -0.586875 -0.457469 9 O -0.576267 -0.432471 10 O -0.500971 -0.389040 11 O -0.488306 -0.299439 12 O -0.461123 -0.343455 13 O -0.438807 -0.283605 14 O -0.323046 -0.227934 15 V 0.012952 -0.221813 16 V 0.033227 -0.167299 17 V 0.053399 -0.134926 18 V 0.092310 -0.094802 19 V 0.133508 -0.115891 20 V 0.152357 -0.119776 21 V 0.170861 -0.213578 22 V 0.172836 -0.228917 23 V 0.193394 -0.207415 24 V 0.200478 -0.191436 Total kinetic energy from orbitals=-1.491391547938D+01 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 -0.008142167 -0.039259137 0.000000406 2 1 -0.000420958 -0.018549577 -0.003872756 3 1 -0.000421236 -0.018549593 0.003872888 4 8 0.058249327 -0.045361310 0.000001078 5 8 -0.034616566 -0.007866362 -0.000000012 6 6 0.084572187 0.058861885 0.000000289 7 1 -0.008815771 0.018369204 0.000000287 8 6 -0.095622611 0.040393083 -0.000006562 9 1 0.005217794 0.011961807 0.000004381 ------------------------------------------------------------------- Cartesian Forces: Max 0.095622611 RMS 0.033892442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089671740 RMS 0.026132544 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 -- first step. ITU= 0 Eigenvalues --- 0.00308 0.01081 0.01158 0.01574 0.06949 Eigenvalues --- 0.09495 0.11280 0.11678 0.16000 0.16000 Eigenvalues --- 0.22536 0.23341 0.28900 0.29485 0.29934 Eigenvalues --- 0.31812 0.31812 0.37230 0.37230 0.39250 Eigenvalues --- 0.40226 RFO step: Lambda=-6.54807982D-02 EMin= 3.08440068D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.717 Iteration 1 RMS(Cart)= 0.06633973 RMS(Int)= 0.00067646 Iteration 2 RMS(Cart)= 0.00060144 RMS(Int)= 0.00011702 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00011702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11189 -0.01408 0.00000 -0.02630 -0.02630 2.08559 R2 2.11189 -0.01408 0.00000 -0.02630 -0.02630 2.08559 R3 2.87722 -0.05650 0.00000 -0.10572 -0.10577 2.77145 R4 2.88176 -0.05345 0.00000 -0.10122 -0.10142 2.78034 R5 2.88176 -0.08072 0.00000 -0.16003 -0.15987 2.72189 R6 2.70301 -0.04564 0.00000 -0.07066 -0.07072 2.63229 R7 2.02201 -0.00958 0.00000 -0.01568 -0.01568 2.00633 R8 2.70301 -0.08967 0.00000 -0.13946 -0.13931 2.56370 R9 2.02201 -0.00619 0.00000 -0.01014 -0.01014 2.01187 A1 1.87820 0.01280 0.00000 0.05390 0.05396 1.93216 A2 1.93810 -0.00417 0.00000 -0.01700 -0.01688 1.92122 A3 1.93220 -0.00491 0.00000 -0.02004 -0.01992 1.91227 A4 1.93810 -0.00417 0.00000 -0.01700 -0.01688 1.92122 A5 1.93220 -0.00491 0.00000 -0.02003 -0.01992 1.91228 A6 1.84594 0.00476 0.00000 0.01771 0.01750 1.86344 A7 1.84594 -0.00518 0.00000 -0.00637 -0.00619 1.83975 A8 1.90176 -0.02010 0.00000 -0.04394 -0.04430 1.85746 A9 2.17675 -0.02290 0.00000 -0.06516 -0.06531 2.11144 A10 1.90176 0.00944 0.00000 0.01477 0.01507 1.91683 A11 2.20467 0.01346 0.00000 0.05039 0.05024 2.25491 A12 1.92938 0.01109 0.00000 0.01783 0.01792 1.94730 A13 2.11813 -0.01716 0.00000 -0.04582 -0.04586 2.07227 A14 2.23567 0.00607 0.00000 0.02799 0.02794 2.26362 D1 -2.09703 0.00530 0.00000 0.02269 0.02272 -2.07431 D2 2.09703 -0.00530 0.00000 -0.02269 -0.02272 2.07431 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 2.10089 -0.00483 0.00000 -0.02073 -0.02077 2.08012 D5 -2.10089 0.00483 0.00000 0.02073 0.02077 -2.08012 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14146 0.00000 0.00000 0.00002 0.00002 3.14148 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14145 0.00000 0.00000 -0.00002 -0.00002 -3.14147 D13 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D14 0.00016 0.00000 0.00000 -0.00001 -0.00001 0.00015 Item Value Threshold Converged? Maximum Force 0.089672 0.000450 NO RMS Force 0.026133 0.000300 NO Maximum Displacement 0.177181 0.001800 NO RMS Displacement 0.066400 0.001200 NO Predicted change in Energy=-3.312017D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007606 1.152326 -0.000002 2 1 0 0.014886 1.779378 0.907929 3 1 0 0.014885 1.779381 -0.907930 4 8 0 -1.207634 0.309224 -0.000001 5 8 0 1.149536 0.243630 -0.000003 6 6 0 -0.722548 -1.046996 -0.000004 7 1 0 -1.395621 -1.868085 0.000015 8 6 0 0.634098 -1.050445 -0.000007 9 1 0 1.312008 -1.871351 -0.000112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103648 0.000000 3 H 1.103648 1.815859 0.000000 4 O 1.466591 2.116658 2.116660 0.000000 5 O 1.471294 2.114307 2.114308 2.358083 0.000000 6 C 2.312609 3.058847 3.058847 1.440362 2.273855 7 H 3.324074 4.014701 4.014710 2.185409 3.307139 8 C 2.294337 3.035732 3.035731 2.289253 1.392949 9 H 3.299090 3.979307 3.979259 3.332191 2.121212 6 7 8 9 6 C 0.000000 7 H 1.061703 0.000000 8 C 1.356651 2.188218 0.000000 9 H 2.195217 2.707631 1.064635 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 1.189168 -0.047284 0.000004 2 1 0 1.815577 -0.083513 0.907934 3 1 0 1.815580 -0.083512 -0.907925 4 8 0 0.372571 1.170935 0.000004 5 8 0 0.255329 -1.184232 0.000003 6 6 0 -0.993956 0.715690 0.000001 7 1 0 -1.800095 1.406598 0.000021 8 6 0 -1.027138 -0.640554 -0.000002 9 1 0 -1.862705 -1.300309 -0.000107 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4692847 8.2880543 4.3074901 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 116.5627260683 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\dioxole_llt15_q2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999631 0.000000 0.000001 -0.027169 Ang= -3.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.829785009665E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 0.9945 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001535601 -0.001338141 0.000000552 2 1 -0.000358567 -0.007502969 0.000898747 3 1 -0.000358801 -0.007503097 -0.000898698 4 8 0.013336472 -0.021959877 0.000000781 5 8 -0.003377481 0.003393692 -0.000000061 6 6 0.014803655 0.021396928 0.000001205 7 1 -0.010818411 0.007897521 -0.000000173 8 6 -0.020218426 0.001249246 -0.000005772 9 1 0.008527161 0.004366698 0.000003418 ------------------------------------------------------------------- Cartesian Forces: Max 0.021959877 RMS 0.008944575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028547131 RMS 0.007128019 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= -3.05D-02 DEPred=-3.31D-02 R= 9.20D-01 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 5.0454D-01 9.0930D-01 Trust test= 9.20D-01 RLast= 3.03D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00308 0.01092 0.01211 0.01583 0.07002 Eigenvalues --- 0.09525 0.11319 0.11693 0.15003 0.16002 Eigenvalues --- 0.22513 0.23574 0.28455 0.29686 0.29863 Eigenvalues --- 0.31812 0.31853 0.37227 0.37259 0.40182 Eigenvalues --- 0.53184 RFO step: Lambda=-4.01959707D-03 EMin= 3.07506693D-03 Quartic linear search produced a step of 0.27155. Iteration 1 RMS(Cart)= 0.04638898 RMS(Int)= 0.00141004 Iteration 2 RMS(Cart)= 0.00133860 RMS(Int)= 0.00005130 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00005130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08559 -0.00353 -0.00714 -0.00194 -0.00908 2.07652 R2 2.08559 -0.00353 -0.00714 -0.00194 -0.00908 2.07652 R3 2.77145 -0.01145 -0.02872 0.00185 -0.02683 2.74462 R4 2.78034 -0.01129 -0.02754 0.00150 -0.02608 2.75426 R5 2.72189 -0.02855 -0.04341 -0.04670 -0.09005 2.63184 R6 2.63229 -0.00434 -0.01920 0.01695 -0.00232 2.62997 R7 2.00633 0.00075 -0.00426 0.00933 0.00507 2.01140 R8 2.56370 -0.00815 -0.03783 0.03284 -0.00499 2.55871 R9 2.01187 0.00206 -0.00275 0.01136 0.00860 2.02047 A1 1.93216 0.00670 0.01465 0.03972 0.05445 1.98661 A2 1.92122 -0.00239 -0.00458 -0.01242 -0.01703 1.90419 A3 1.91227 -0.00218 -0.00541 -0.00816 -0.01361 1.89866 A4 1.92122 -0.00239 -0.00458 -0.01242 -0.01703 1.90419 A5 1.91228 -0.00218 -0.00541 -0.00816 -0.01361 1.89866 A6 1.86344 0.00222 0.00475 -0.00025 0.00445 1.86789 A7 1.83975 0.00188 -0.00168 0.01213 0.01062 1.85037 A8 1.85746 -0.00621 -0.01203 -0.00388 -0.01605 1.84141 A9 2.11144 -0.01482 -0.01774 -0.07174 -0.08951 2.02193 A10 1.91683 0.00281 0.00409 0.00538 0.00954 1.92638 A11 2.25491 0.01201 0.01364 0.06636 0.07996 2.33488 A12 1.94730 -0.00069 0.00487 -0.01338 -0.00856 1.93874 A13 2.07227 -0.00906 -0.01245 -0.04393 -0.05636 2.01591 A14 2.26362 0.00976 0.00759 0.05731 0.06492 2.32854 D1 -2.07431 0.00262 0.00617 0.01668 0.02278 -2.05153 D2 2.07431 -0.00262 -0.00617 -0.01668 -0.02278 2.05153 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 2.08012 -0.00276 -0.00564 -0.01938 -0.02496 2.05516 D5 -2.08012 0.00276 0.00564 0.01939 0.02498 -2.05514 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D7 3.14157 0.00000 0.00000 -0.00001 -0.00002 3.14155 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D10 3.14148 0.00000 0.00001 0.00007 0.00008 3.14156 D11 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D12 -3.14147 0.00000 -0.00001 -0.00008 -0.00008 -3.14155 D13 -3.14157 0.00000 0.00000 0.00002 0.00003 -3.14154 D14 0.00015 0.00000 0.00000 -0.00006 -0.00007 0.00008 Item Value Threshold Converged? Maximum Force 0.028547 0.000450 NO RMS Force 0.007128 0.000300 NO Maximum Displacement 0.147409 0.001800 NO RMS Displacement 0.046620 0.001200 NO Predicted change in Energy=-4.425763D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007890 1.130133 -0.000001 2 1 0 0.003221 1.729910 0.920654 3 1 0 0.003205 1.729925 -0.920645 4 8 0 -1.186320 0.281166 0.000002 5 8 0 1.152921 0.248772 -0.000016 6 6 0 -0.715661 -1.029605 -0.000015 7 1 0 -1.460377 -1.790079 0.000021 8 6 0 0.638268 -1.044294 -0.000033 9 1 0 1.364636 -1.828865 -0.000080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098845 0.000000 3 H 1.098844 1.841299 0.000000 4 O 1.452392 2.088412 2.088412 0.000000 5 O 1.457491 2.088830 2.088832 2.339465 0.000000 6 C 2.272754 2.996555 2.996553 1.392710 2.264033 7 H 3.261496 3.921735 3.921750 2.089297 3.314550 8 C 2.268404 2.991180 2.991174 2.255209 1.391721 9 H 3.261824 3.919959 3.919938 3.310529 2.088396 6 7 8 9 6 C 0.000000 7 H 1.064388 0.000000 8 C 1.354009 2.227219 0.000000 9 H 2.228553 2.825279 1.069187 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 1.171658 0.022062 0.000011 2 1 0 1.771486 0.029901 0.920666 3 1 0 1.771501 0.029917 -0.920633 4 8 0 0.285892 1.173088 0.000014 5 8 0 0.327402 -1.166009 -0.000004 6 6 0 -1.009359 0.661262 -0.000003 7 1 0 -1.792976 1.381586 0.000033 8 6 0 -0.981275 -0.692456 -0.000021 9 1 0 -1.742511 -1.443243 -0.000068 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7735333 8.3527247 4.4064609 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 117.2099037106 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\dioxole_llt15_q2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999594 -0.000003 0.000002 -0.028494 Ang= -3.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.872596196076E-01 A.U. after 12 cycles NFock= 11 Conv=0.62D-08 -V/T= 0.9943 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002143173 0.010237699 0.000000266 2 1 -0.000242140 -0.002099997 0.001325845 3 1 -0.000242232 -0.002099980 -0.001325930 4 8 -0.005281637 0.002234722 0.000000388 5 8 0.001386942 0.002163941 -0.000000629 6 6 0.012544272 -0.005547862 0.000001453 7 1 -0.003956386 0.001620357 -0.000001090 8 6 -0.008862815 -0.009365654 -0.000001237 9 1 0.002510822 0.002856775 0.000000934 ------------------------------------------------------------------- Cartesian Forces: Max 0.012544272 RMS 0.004507193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006254892 RMS 0.002342810 Search for a local minimum. Step number 3 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -4.28D-03 DEPred=-4.43D-03 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 1.96D-01 DXNew= 8.4853D-01 5.8755D-01 Trust test= 9.67D-01 RLast= 1.96D-01 DXMaxT set to 5.88D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00307 0.01083 0.01285 0.01597 0.07127 Eigenvalues --- 0.08778 0.11252 0.11642 0.12834 0.16022 Eigenvalues --- 0.22451 0.23775 0.28896 0.29776 0.31789 Eigenvalues --- 0.31812 0.35404 0.37217 0.37374 0.42043 Eigenvalues --- 0.60440 RFO step: Lambda=-9.62943834D-04 EMin= 3.06814451D-03 Quartic linear search produced a step of 0.09786. Iteration 1 RMS(Cart)= 0.01451533 RMS(Int)= 0.00028863 Iteration 2 RMS(Cart)= 0.00027065 RMS(Int)= 0.00005577 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07652 -0.00004 -0.00089 -0.00084 -0.00173 2.07479 R2 2.07652 -0.00004 -0.00089 -0.00084 -0.00173 2.07478 R3 2.74462 0.00290 -0.00263 0.00811 0.00552 2.75014 R4 2.75426 0.00162 -0.00255 0.00412 0.00159 2.75585 R5 2.63184 0.00625 -0.00881 0.01774 0.00892 2.64076 R6 2.62997 0.00542 -0.00023 0.01181 0.01156 2.64153 R7 2.01140 0.00161 0.00050 0.00407 0.00456 2.01596 R8 2.55871 -0.00469 -0.00049 -0.01752 -0.01805 2.54066 R9 2.02047 -0.00039 0.00084 -0.00154 -0.00070 2.01978 A1 1.98661 0.00243 0.00533 0.02944 0.03477 2.02138 A2 1.90419 -0.00011 -0.00167 -0.00595 -0.00774 1.89645 A3 1.89866 0.00025 -0.00133 -0.00281 -0.00429 1.89437 A4 1.90419 -0.00012 -0.00167 -0.00596 -0.00774 1.89645 A5 1.89866 0.00025 -0.00133 -0.00281 -0.00429 1.89438 A6 1.86789 -0.00306 0.00044 -0.01452 -0.01414 1.85375 A7 1.85037 0.00063 0.00104 0.00372 0.00483 1.85519 A8 1.84141 0.00276 -0.00157 0.01358 0.01205 1.85346 A9 2.02193 -0.00451 -0.00876 -0.02871 -0.03746 1.98447 A10 1.92638 0.00106 0.00093 0.00403 0.00494 1.93132 A11 2.33488 0.00345 0.00782 0.02468 0.03252 2.36739 A12 1.93874 -0.00139 -0.00084 -0.00682 -0.00768 1.93106 A13 2.01591 -0.00313 -0.00552 -0.02203 -0.02753 1.98838 A14 2.32854 0.00452 0.00635 0.02885 0.03521 2.36375 D1 -2.05153 0.00144 0.00223 0.01443 0.01656 -2.03497 D2 2.05153 -0.00144 -0.00223 -0.01444 -0.01657 2.03496 D3 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D4 2.05516 -0.00167 -0.00244 -0.01642 -0.01880 2.03636 D5 -2.05514 0.00167 0.00244 0.01641 0.01879 -2.03635 D6 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D7 3.14155 0.00000 0.00000 0.00004 0.00004 -3.14159 D8 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D9 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D10 3.14156 0.00000 0.00001 0.00001 0.00001 3.14157 D11 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D12 -3.14155 0.00000 -0.00001 -0.00001 -0.00002 -3.14157 D13 -3.14154 0.00000 0.00000 -0.00005 -0.00005 -3.14159 D14 0.00008 0.00000 -0.00001 -0.00004 -0.00005 0.00003 Item Value Threshold Converged? Maximum Force 0.006255 0.000450 NO RMS Force 0.002343 0.000300 NO Maximum Displacement 0.041487 0.001800 NO RMS Displacement 0.014495 0.001200 NO Predicted change in Energy=-5.345438D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007533 1.137146 -0.000001 2 1 0 0.001528 1.720376 0.930166 3 1 0 0.001490 1.720387 -0.930160 4 8 0 -1.182836 0.278896 0.000016 5 8 0 1.147119 0.246350 -0.000027 6 6 0 -0.708475 -1.035557 -0.000009 7 1 0 -1.481725 -1.770507 -0.000001 8 6 0 0.635848 -1.054633 -0.000029 9 1 0 1.386590 -1.815395 -0.000068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097929 0.000000 3 H 1.097929 1.860326 0.000000 4 O 1.455311 2.084649 2.084647 0.000000 5 O 1.458335 2.085759 2.085761 2.330183 0.000000 6 C 2.282971 2.994076 2.994070 1.397428 2.255330 7 H 3.260014 3.905318 3.905312 2.071083 3.313387 8 C 2.284258 2.994711 2.994710 2.255196 1.397839 9 H 3.265131 3.909656 3.909646 3.314816 2.075606 6 7 8 9 6 C 0.000000 7 H 1.066802 0.000000 8 C 1.344458 2.235306 0.000000 9 H 2.235497 2.868667 1.068819 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 1.180948 -0.006174 0.000009 2 1 0 1.764229 -0.010843 0.930176 3 1 0 1.764240 -0.010805 -0.930150 4 8 0 0.313872 1.162632 0.000026 5 8 0 0.298872 -1.167502 -0.000017 6 6 0 -0.996972 0.678386 0.000001 7 1 0 -1.737724 1.446080 0.000009 8 6 0 -1.005923 -0.666042 -0.000019 9 1 0 -1.761011 -1.422492 -0.000058 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7140884 8.4004601 4.4073006 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 117.2027453935 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\dioxole_llt15_q2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 -0.000003 -0.000001 0.011948 Ang= -1.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.879136160435E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-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 0.001152274 0.002815357 0.000000217 2 1 -0.000023384 -0.000542672 0.000310793 3 1 -0.000023130 -0.000542641 -0.000310828 4 8 -0.003823523 0.002162188 0.000000042 5 8 0.002722368 0.002038545 0.000000093 6 6 -0.000611274 -0.003638314 0.000000658 7 1 -0.001688163 0.000334092 0.000000004 8 6 0.001120918 -0.003922050 -0.000001713 9 1 0.001173914 0.001295495 0.000000733 ------------------------------------------------------------------- Cartesian Forces: Max 0.003922050 RMS 0.001690566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003825279 RMS 0.001254840 Search for a local minimum. Step number 4 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.54D-04 DEPred=-5.35D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 9.02D-02 DXNew= 9.8813D-01 2.7051D-01 Trust test= 1.22D+00 RLast= 9.02D-02 DXMaxT set to 5.88D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00308 0.01077 0.01314 0.01604 0.06923 Eigenvalues --- 0.07315 0.11094 0.11484 0.11623 0.16058 Eigenvalues --- 0.22637 0.24799 0.29067 0.29754 0.31750 Eigenvalues --- 0.31812 0.35429 0.37290 0.37321 0.42793 Eigenvalues --- 0.63174 RFO step: Lambda=-1.62478218D-04 EMin= 3.07669419D-03 Quartic linear search produced a step of 0.32817. Iteration 1 RMS(Cart)= 0.00984997 RMS(Int)= 0.00010349 Iteration 2 RMS(Cart)= 0.00009625 RMS(Int)= 0.00001949 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001949 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07479 -0.00003 -0.00057 -0.00097 -0.00154 2.07324 R2 2.07478 -0.00003 -0.00057 -0.00097 -0.00154 2.07324 R3 2.75014 0.00253 0.00181 0.00459 0.00641 2.75655 R4 2.75585 0.00130 0.00052 0.00040 0.00093 2.75679 R5 2.64076 0.00363 0.00293 0.00634 0.00926 2.65002 R6 2.64153 0.00300 0.00379 0.00457 0.00836 2.64989 R7 2.01596 0.00099 0.00150 0.00199 0.00349 2.01945 R8 2.54066 0.00383 -0.00592 0.01011 0.00418 2.54483 R9 2.01978 -0.00010 -0.00023 -0.00053 -0.00076 2.01902 A1 2.02138 0.00063 0.01141 0.00449 0.01591 2.03728 A2 1.89645 -0.00035 -0.00254 -0.00223 -0.00481 1.89164 A3 1.89437 -0.00033 -0.00141 -0.00277 -0.00423 1.89015 A4 1.89645 -0.00035 -0.00254 -0.00223 -0.00481 1.89164 A5 1.89438 -0.00033 -0.00141 -0.00277 -0.00423 1.89015 A6 1.85375 0.00075 -0.00464 0.00577 0.00111 1.85486 A7 1.85519 -0.00021 0.00158 -0.00249 -0.00088 1.85431 A8 1.85346 0.00021 0.00395 -0.00312 0.00085 1.85431 A9 1.98447 -0.00115 -0.01229 -0.00719 -0.01948 1.96499 A10 1.93132 -0.00053 0.00162 -0.00228 -0.00066 1.93066 A11 2.36739 0.00168 0.01067 0.00947 0.02014 2.38754 A12 1.93106 -0.00022 -0.00252 0.00211 -0.00042 1.93064 A13 1.98838 -0.00165 -0.00903 -0.01162 -0.02065 1.96772 A14 2.36375 0.00187 0.01156 0.00951 0.02107 2.38483 D1 -2.03497 0.00016 0.00543 0.00134 0.00673 -2.02824 D2 2.03496 -0.00016 -0.00544 -0.00129 -0.00669 2.02827 D3 -0.00001 0.00000 0.00000 0.00003 0.00002 0.00002 D4 2.03636 -0.00018 -0.00617 -0.00096 -0.00711 2.02925 D5 -2.03635 0.00018 0.00617 0.00095 0.00709 -2.02926 D6 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 D7 -3.14159 0.00000 0.00001 -0.00004 -0.00003 3.14157 D8 0.00001 0.00000 0.00000 -0.00004 -0.00003 -0.00003 D9 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 D10 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14158 D11 -0.00001 0.00000 -0.00001 0.00004 0.00003 0.00002 D12 -3.14157 0.00000 -0.00001 -0.00003 -0.00003 3.14158 D13 -3.14159 0.00000 -0.00002 0.00004 0.00002 -3.14157 D14 0.00003 0.00000 -0.00002 -0.00002 -0.00004 -0.00001 Item Value Threshold Converged? Maximum Force 0.003825 0.000450 NO RMS Force 0.001255 0.000300 NO Maximum Displacement 0.032405 0.001800 NO RMS Displacement 0.009835 0.001200 NO Predicted change in Energy=-1.246884D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006578 1.137866 -0.000002 2 1 0 0.002330 1.713240 0.934087 3 1 0 0.002304 1.713274 -0.934070 4 8 0 -1.185597 0.278955 -0.000001 5 8 0 1.148442 0.246735 -0.000034 6 6 0 -0.709909 -1.040229 -0.000009 7 1 0 -1.498873 -1.761023 0.000018 8 6 0 0.636632 -1.058786 -0.000046 9 1 0 1.403252 -1.802969 -0.000058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097113 0.000000 3 H 1.097113 1.868157 0.000000 4 O 1.458703 2.083474 2.083474 0.000000 5 O 1.458830 2.082497 2.082496 2.334261 0.000000 6 C 2.288836 2.993562 2.993576 1.402329 2.260475 7 H 3.260445 3.898282 3.898307 2.063893 3.322556 8 C 2.288886 2.993171 2.993174 2.260546 1.402261 9 H 3.261308 3.898582 3.898590 3.322130 2.065482 6 7 8 9 6 C 0.000000 7 H 1.068649 0.000000 8 C 1.346668 2.248003 0.000000 9 H 2.246602 2.902429 1.068417 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 1.182683 0.001232 0.000015 2 1 0 1.758126 0.000829 0.934104 3 1 0 1.758160 0.000856 -0.934053 4 8 0 0.306441 1.167428 0.000016 5 8 0 0.308721 -1.166832 -0.000018 6 6 0 -1.005568 0.672296 0.000008 7 1 0 -1.737944 1.450521 0.000034 8 6 0 -1.004222 -0.674372 -0.000029 9 1 0 -1.736994 -1.451908 -0.000041 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6953065 8.3587433 4.3921290 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 117.1073028435 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\dioxole_llt15_q2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000000 0.000000 -0.003623 Ang= 0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880267395484E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-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 0.000129129 0.000001157 -0.000000377 2 1 -0.000083184 0.000332081 0.000037309 3 1 -0.000083479 0.000332015 -0.000037269 4 8 0.000189322 0.000253386 0.000000633 5 8 -0.000079099 0.000000245 -0.000000650 6 6 0.001093949 -0.000369841 -0.000000566 7 1 0.000303396 -0.000098064 -0.000000592 8 6 -0.001400713 -0.000459664 0.000002057 9 1 -0.000069322 0.000008684 -0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.001400713 RMS 0.000383624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001400909 RMS 0.000303369 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 Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.13D-04 DEPred=-1.25D-04 R= 9.07D-01 TightC=F SS= 1.41D+00 RLast= 4.92D-02 DXNew= 9.8813D-01 1.4751D-01 Trust test= 9.07D-01 RLast= 4.92D-02 DXMaxT set to 5.88D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00308 0.01076 0.01331 0.01608 0.06999 Eigenvalues --- 0.07350 0.11030 0.11467 0.11524 0.16042 Eigenvalues --- 0.22636 0.25160 0.29071 0.29759 0.31812 Eigenvalues --- 0.31818 0.35227 0.37266 0.37330 0.42322 Eigenvalues --- 0.60881 RFO step: Lambda=-7.00413593D-06 EMin= 3.07521771D-03 Quartic linear search produced a step of -0.07940. Iteration 1 RMS(Cart)= 0.00142624 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07324 0.00021 0.00012 0.00047 0.00059 2.07384 R2 2.07324 0.00021 0.00012 0.00047 0.00059 2.07384 R3 2.75655 0.00001 -0.00051 0.00063 0.00012 2.75667 R4 2.75679 0.00012 -0.00007 0.00052 0.00045 2.75724 R5 2.65002 0.00049 -0.00074 0.00195 0.00121 2.65123 R6 2.64989 0.00039 -0.00066 0.00147 0.00080 2.65069 R7 2.01945 -0.00016 -0.00028 -0.00012 -0.00040 2.01905 R8 2.54483 -0.00140 -0.00033 -0.00207 -0.00241 2.54243 R9 2.01902 -0.00006 0.00006 -0.00015 -0.00009 2.01892 A1 2.03728 -0.00027 -0.00126 -0.00114 -0.00240 2.03488 A2 1.89164 0.00013 0.00038 0.00000 0.00038 1.89201 A3 1.89015 0.00028 0.00034 0.00120 0.00154 1.89168 A4 1.89164 0.00013 0.00038 -0.00001 0.00038 1.89201 A5 1.89015 0.00028 0.00034 0.00121 0.00154 1.89169 A6 1.85486 -0.00059 -0.00009 -0.00133 -0.00141 1.85345 A7 1.85431 0.00025 0.00007 0.00077 0.00084 1.85515 A8 1.85431 0.00025 -0.00007 0.00071 0.00065 1.85496 A9 1.96499 0.00026 0.00155 0.00039 0.00194 1.96693 A10 1.93066 0.00003 0.00005 -0.00033 -0.00028 1.93038 A11 2.38754 -0.00030 -0.00160 -0.00006 -0.00166 2.38588 A12 1.93064 0.00006 0.00003 0.00017 0.00021 1.93084 A13 1.96772 0.00001 0.00164 -0.00135 0.00029 1.96801 A14 2.38483 -0.00007 -0.00167 0.00118 -0.00049 2.38433 D1 -2.02824 -0.00008 -0.00053 -0.00076 -0.00129 -2.02953 D2 2.02827 0.00008 0.00053 0.00067 0.00120 2.02947 D3 0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00003 D4 2.02925 -0.00002 0.00056 -0.00008 0.00048 2.02973 D5 -2.02926 0.00002 -0.00056 0.00011 -0.00045 -2.02971 D6 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 D7 3.14157 0.00000 0.00000 0.00006 0.00006 -3.14156 D8 -0.00003 0.00000 0.00000 0.00006 0.00007 0.00004 D9 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00001 D10 -3.14158 0.00000 0.00000 -0.00002 -0.00003 3.14158 D11 0.00002 0.00000 0.00000 -0.00006 -0.00006 -0.00004 D12 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D13 -3.14157 0.00000 0.00000 -0.00005 -0.00005 3.14157 D14 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 Item Value Threshold Converged? Maximum Force 0.001401 0.000450 NO RMS Force 0.000303 0.000300 NO Maximum Displacement 0.003836 0.001800 NO RMS Displacement 0.001426 0.001200 NO Predicted change in Energy=-4.341597D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006215 1.138581 0.000001 2 1 0 0.002124 1.715270 0.933653 3 1 0 0.002066 1.715264 -0.933656 4 8 0 -1.184910 0.279115 0.000039 5 8 0 1.148124 0.246179 -0.000030 6 6 0 -0.709536 -1.040863 -0.000012 7 1 0 -1.497236 -1.762725 -0.000023 8 6 0 0.635729 -1.059569 -0.000026 9 1 0 1.401857 -1.804189 -0.000060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097428 0.000000 3 H 1.097428 1.867310 0.000000 4 O 1.458768 2.084041 2.084040 0.000000 5 O 1.459068 2.084061 2.084063 2.333267 0.000000 6 C 2.290117 2.995741 2.995714 1.402969 2.259951 7 H 3.262012 3.900806 3.900767 2.065589 3.321691 8 C 2.289968 2.995487 2.995479 2.259823 1.402686 9 H 3.262294 3.900983 3.900970 3.321373 2.066008 6 7 8 9 6 C 0.000000 7 H 1.068437 0.000000 8 C 1.345395 2.245878 0.000000 9 H 2.245139 2.899390 1.068369 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 1.183569 0.000195 0.000007 2 1 0 1.760318 0.000022 0.933660 3 1 0 1.760311 0.000080 -0.933650 4 8 0 0.307499 1.166602 0.000046 5 8 0 0.307602 -1.166665 -0.000024 6 6 0 -1.005615 0.672585 -0.000006 7 1 0 -1.738559 1.449985 -0.000017 8 6 0 -1.005271 -0.672810 -0.000019 9 1 0 -1.738968 -1.449405 -0.000054 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6842805 8.3681803 4.3917932 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 117.1033683886 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\dioxole_llt15_q2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000000 0.000401 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880310317775E-01 A.U. after 9 cycles NFock= 8 Conv=0.64D-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 0.000082275 -0.000311051 0.000000579 2 1 -0.000007304 0.000080945 -0.000034251 3 1 -0.000006725 0.000081104 0.000034181 4 8 -0.000018058 0.000047502 -0.000001126 5 8 -0.000033613 0.000143836 0.000000749 6 6 -0.000207814 0.000078643 0.000001435 7 1 0.000043984 0.000008307 0.000000514 8 6 0.000083676 -0.000169753 -0.000002576 9 1 0.000063578 0.000040467 0.000000493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311051 RMS 0.000093566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000166449 RMS 0.000048378 Search for a local minimum. Step number 6 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.29D-06 DEPred=-4.34D-06 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 5.78D-03 DXNew= 9.8813D-01 1.7344D-02 Trust test= 9.89D-01 RLast= 5.78D-03 DXMaxT set to 5.88D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00308 0.01076 0.01329 0.01608 0.07003 Eigenvalues --- 0.07352 0.10509 0.11460 0.11490 0.15554 Eigenvalues --- 0.22930 0.25194 0.29070 0.29758 0.31797 Eigenvalues --- 0.31812 0.35905 0.37281 0.37316 0.44698 Eigenvalues --- 0.66009 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.70581157D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98730 0.01270 Iteration 1 RMS(Cart)= 0.00021710 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07384 0.00001 -0.00001 0.00008 0.00007 2.07391 R2 2.07384 0.00001 -0.00001 0.00008 0.00007 2.07391 R3 2.75667 -0.00002 0.00000 -0.00014 -0.00014 2.75653 R4 2.75724 -0.00010 -0.00001 -0.00034 -0.00034 2.75690 R5 2.65123 -0.00001 -0.00002 0.00006 0.00004 2.65127 R6 2.65069 0.00006 -0.00001 0.00017 0.00016 2.65085 R7 2.01905 -0.00004 0.00001 -0.00014 -0.00013 2.01892 R8 2.54243 0.00017 0.00003 0.00018 0.00021 2.54264 R9 2.01892 0.00002 0.00000 0.00003 0.00003 2.01896 A1 2.03488 -0.00009 0.00003 -0.00107 -0.00104 2.03384 A2 1.89201 0.00000 0.00000 0.00014 0.00013 1.89215 A3 1.89168 0.00001 -0.00002 0.00034 0.00032 1.89200 A4 1.89201 0.00000 0.00000 0.00014 0.00013 1.89215 A5 1.89169 0.00001 -0.00002 0.00033 0.00031 1.89200 A6 1.85345 0.00009 0.00002 0.00024 0.00026 1.85370 A7 1.85515 -0.00003 -0.00001 -0.00015 -0.00016 1.85499 A8 1.85496 0.00000 -0.00001 0.00000 0.00000 1.85495 A9 1.96693 0.00002 -0.00002 0.00028 0.00025 1.96718 A10 1.93038 0.00000 0.00000 0.00008 0.00008 1.93046 A11 2.38588 -0.00003 0.00002 -0.00035 -0.00033 2.38554 A12 1.93084 -0.00006 0.00000 -0.00017 -0.00018 1.93067 A13 1.96801 -0.00005 0.00000 -0.00028 -0.00028 1.96773 A14 2.38433 0.00010 0.00001 0.00045 0.00046 2.38479 D1 -2.02953 -0.00006 0.00002 -0.00049 -0.00048 -2.03001 D2 2.02947 0.00006 -0.00002 0.00066 0.00064 2.03011 D3 -0.00003 0.00000 0.00000 0.00009 0.00009 0.00005 D4 2.02973 0.00005 -0.00001 0.00041 0.00041 2.03014 D5 -2.02971 -0.00005 0.00001 -0.00048 -0.00047 -2.03018 D6 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D7 -3.14156 0.00000 0.00000 -0.00008 -0.00009 3.14154 D8 0.00004 0.00000 0.00000 -0.00011 -0.00011 -0.00007 D9 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00002 D10 3.14158 0.00000 0.00000 0.00003 0.00003 -3.14158 D11 -0.00004 0.00000 0.00000 0.00009 0.00010 0.00006 D12 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D13 3.14157 0.00000 0.00000 0.00006 0.00006 -3.14156 D14 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.000553 0.001800 YES RMS Displacement 0.000217 0.001200 YES Predicted change in Energy=-1.984026D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0974 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0974 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4588 -DE/DX = 0.0 ! ! R4 R(1,5) 1.4591 -DE/DX = -0.0001 ! ! R5 R(4,6) 1.403 -DE/DX = 0.0 ! ! R6 R(5,8) 1.4027 -DE/DX = 0.0001 ! ! R7 R(6,7) 1.0684 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3454 -DE/DX = 0.0002 ! ! R9 R(8,9) 1.0684 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.5903 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 108.4045 -DE/DX = 0.0 ! ! A3 A(2,1,5) 108.3855 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.4044 -DE/DX = 0.0 ! ! A5 A(3,1,5) 108.3857 -DE/DX = 0.0 ! ! A6 A(4,1,5) 106.1946 -DE/DX = 0.0001 ! ! A7 A(1,4,6) 106.2925 -DE/DX = 0.0 ! ! A8 A(1,5,8) 106.2812 -DE/DX = 0.0 ! ! A9 A(4,6,7) 112.6968 -DE/DX = 0.0 ! ! A10 A(4,6,8) 110.6025 -DE/DX = 0.0 ! ! A11 A(7,6,8) 136.7007 -DE/DX = 0.0 ! ! A12 A(5,8,6) 110.6291 -DE/DX = -0.0001 ! ! A13 A(5,8,9) 112.7586 -DE/DX = 0.0 ! ! A14 A(6,8,9) 136.6123 -DE/DX = 0.0001 ! ! D1 D(2,1,4,6) -116.2835 -DE/DX = -0.0001 ! ! D2 D(3,1,4,6) 116.28 -DE/DX = 0.0001 ! ! D3 D(5,1,4,6) -0.0018 -DE/DX = 0.0 ! ! D4 D(2,1,5,8) 116.2951 -DE/DX = 0.0 ! ! D5 D(3,1,5,8) -116.2937 -DE/DX = 0.0 ! ! D6 D(4,1,5,8) 0.0007 -DE/DX = 0.0 ! ! D7 D(1,4,6,7) 180.002 -DE/DX = 0.0 ! ! D8 D(1,4,6,8) 0.0024 -DE/DX = 0.0 ! ! D9 D(1,5,8,6) 0.0008 -DE/DX = 0.0 ! ! D10 D(1,5,8,9) -180.0007 -DE/DX = 0.0 ! ! D11 D(4,6,8,5) -0.002 -DE/DX = 0.0 ! ! D12 D(4,6,8,9) -180.0 -DE/DX = 0.0 ! ! D13 D(7,6,8,5) -180.0015 -DE/DX = 0.0 ! ! D14 D(7,6,8,9) 0.0006 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006215 1.138581 0.000001 2 1 0 0.002124 1.715270 0.933653 3 1 0 0.002066 1.715264 -0.933656 4 8 0 -1.184910 0.279115 0.000039 5 8 0 1.148124 0.246179 -0.000030 6 6 0 -0.709536 -1.040863 -0.000012 7 1 0 -1.497236 -1.762725 -0.000023 8 6 0 0.635729 -1.059569 -0.000026 9 1 0 1.401857 -1.804189 -0.000060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097428 0.000000 3 H 1.097428 1.867310 0.000000 4 O 1.458768 2.084041 2.084040 0.000000 5 O 1.459068 2.084061 2.084063 2.333267 0.000000 6 C 2.290117 2.995741 2.995714 1.402969 2.259951 7 H 3.262012 3.900806 3.900767 2.065589 3.321691 8 C 2.289968 2.995487 2.995479 2.259823 1.402686 9 H 3.262294 3.900983 3.900970 3.321373 2.066008 6 7 8 9 6 C 0.000000 7 H 1.068437 0.000000 8 C 1.345395 2.245878 0.000000 9 H 2.245139 2.899390 1.068369 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 1.183569 0.000195 0.000007 2 1 0 1.760318 0.000022 0.933660 3 1 0 1.760311 0.000080 -0.933650 4 8 0 0.307499 1.166602 0.000046 5 8 0 0.307602 -1.166665 -0.000024 6 6 0 -1.005615 0.672585 -0.000006 7 1 0 -1.738559 1.449985 -0.000017 8 6 0 -1.005271 -0.672810 -0.000019 9 1 0 -1.738968 -1.449405 -0.000054 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6842805 8.3681803 4.3917932 ********************************************************************** 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 -- -1.18421 -1.07425 -0.98206 -0.88869 -0.81678 Alpha occ. eigenvalues -- -0.66268 -0.63586 -0.58503 -0.58044 -0.50991 Alpha occ. eigenvalues -- -0.49664 -0.47096 -0.46539 -0.32462 Alpha virt. eigenvalues -- 0.02398 0.04724 0.06922 0.09753 0.14994 Alpha virt. eigenvalues -- 0.16283 0.17392 0.18078 0.19875 0.20036 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18421 -1.07425 -0.98206 -0.88869 -0.81678 1 1 C 1S 0.32590 0.00032 -0.42037 0.48824 -0.00009 2 1PX -0.19669 -0.00013 -0.02606 0.12642 -0.00005 3 1PY 0.00000 0.24400 0.00002 -0.00012 0.29844 4 1PZ 0.00000 0.00001 0.00000 0.00000 0.00001 5 2 H 1S 0.09986 0.00009 -0.19032 0.25365 -0.00008 6 3 H 1S 0.09986 0.00009 -0.19032 0.25365 -0.00008 7 4 O 1S 0.48022 0.62733 -0.15195 -0.36164 0.13949 8 1PX -0.07049 -0.06794 -0.26703 0.16044 0.40041 9 1PY -0.21669 -0.09031 0.05772 -0.17368 -0.06473 10 1PZ -0.00001 -0.00001 0.00000 0.00000 0.00001 11 5 O 1S 0.48045 -0.62718 -0.15231 -0.36138 -0.13952 12 1PX -0.07071 0.06824 -0.26691 0.16036 -0.40037 13 1PY 0.21669 -0.09010 -0.05772 0.17372 -0.06491 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.30236 0.15640 0.46788 0.20677 -0.35753 16 1PX 0.18262 0.14621 -0.06716 -0.16005 0.01304 17 1PY -0.07677 0.11880 -0.13146 -0.21941 -0.26194 18 1PZ 0.00000 0.00001 0.00000 -0.00001 0.00000 19 7 H 1S 0.06461 0.06346 0.19135 0.07305 -0.27376 20 8 C 1S 0.30256 -0.15646 0.46781 0.20692 0.35740 21 1PX 0.18273 -0.14629 -0.06744 -0.16018 -0.01317 22 1PY 0.07670 0.11890 0.13151 0.21928 -0.26196 23 1PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 24 9 H 1S 0.06466 -0.06343 0.19144 0.07334 0.27367 6 7 8 9 10 O O O O O Eigenvalues -- -0.66268 -0.63586 -0.58503 -0.58044 -0.50991 1 1 C 1S -0.12191 0.00000 -0.15411 -0.00093 -0.07253 2 1PX -0.32900 0.00000 -0.33056 -0.00230 0.40838 3 1PY -0.00007 -0.00002 -0.00227 0.37326 0.00015 4 1PZ 0.00001 0.59822 -0.00001 0.00002 -0.00001 5 2 H 1S -0.18053 0.32937 -0.20744 -0.00140 0.12902 6 3 H 1S -0.18054 -0.32938 -0.20743 -0.00142 0.12903 7 4 O 1S -0.18848 0.00001 0.17739 -0.07895 0.14002 8 1PX -0.04366 0.00000 0.44386 0.36919 0.00751 9 1PY -0.33245 -0.00001 0.02733 -0.12098 0.33889 10 1PZ 0.00000 0.40534 0.00000 0.00000 0.00003 11 5 O 1S -0.18852 0.00001 0.17683 0.08082 0.13989 12 1PX -0.04369 0.00001 0.44878 -0.36338 0.00717 13 1PY 0.33251 -0.00001 -0.02620 -0.12112 -0.33851 14 1PZ 0.00001 0.40530 -0.00002 0.00000 -0.00003 15 6 C 1S -0.10192 0.00000 0.01553 0.19222 0.04052 16 1PX 0.26841 -0.00002 -0.32466 -0.33344 0.09680 17 1PY -0.29007 -0.00001 -0.22375 0.13256 -0.42763 18 1PZ 0.00001 0.21973 -0.00002 -0.00002 0.00001 19 7 H 1S -0.30211 0.00000 0.04628 0.33299 -0.26256 20 8 C 1S -0.10186 0.00001 0.01775 -0.19176 0.04032 21 1PX 0.26847 -0.00002 -0.32909 0.32913 0.09717 22 1PY 0.29012 0.00000 0.22201 0.13513 0.42774 23 1PZ 0.00001 0.21980 -0.00001 0.00000 0.00001 24 9 H 1S -0.30213 0.00001 0.05074 -0.33214 -0.26288 11 12 13 14 15 O O O O V Eigenvalues -- -0.49664 -0.47096 -0.46539 -0.32462 0.02398 1 1 C 1S -0.00006 0.00000 0.00000 0.00000 0.00000 2 1PX -0.00024 -0.00001 -0.00001 0.00000 0.00000 3 1PY -0.23919 0.00002 0.00001 0.00000 -0.00002 4 1PZ -0.00001 -0.41893 -0.00312 -0.13210 0.00001 5 2 H 1S -0.00013 -0.30736 -0.00235 -0.16652 0.00000 6 3 H 1S -0.00012 0.30735 0.00235 0.16652 0.00000 7 4 O 1S 0.19803 0.00000 -0.00001 0.00000 0.00001 8 1PX 0.13536 0.00000 -0.00002 -0.00001 0.00001 9 1PY 0.60005 -0.00002 -0.00005 -0.00002 -0.00001 10 1PZ 0.00004 0.29516 0.67979 0.48942 0.20223 11 5 O 1S -0.19795 0.00000 0.00000 0.00000 -0.00001 12 1PX -0.13492 0.00000 0.00000 0.00000 0.00001 13 1PY 0.60026 -0.00001 0.00001 -0.00002 -0.00001 14 1PZ 0.00000 0.30533 -0.67526 0.48943 -0.20243 15 6 C 1S -0.07718 0.00000 0.00000 0.00000 0.00000 16 1PX -0.19910 -0.00002 -0.00001 0.00001 0.00002 17 1PY 0.03525 0.00000 0.00001 0.00000 0.00001 18 1PZ 0.00000 0.47555 0.20588 -0.47340 -0.67750 19 7 H 1S 0.08383 0.00001 0.00001 0.00000 0.00001 20 8 C 1S 0.07720 0.00000 -0.00001 -0.00001 0.00001 21 1PX 0.19864 -0.00001 0.00000 0.00001 0.00001 22 1PY 0.03512 -0.00001 -0.00001 0.00001 -0.00002 23 1PZ 0.00000 0.47861 -0.19877 -0.47319 0.67759 24 9 H 1S -0.08354 0.00000 0.00001 0.00000 -0.00001 16 17 18 19 20 V V V V V Eigenvalues -- 0.04724 0.06922 0.09753 0.14994 0.16283 1 1 C 1S -0.00028 -0.31462 -0.27033 0.00014 -0.00027 2 1PX 0.00060 0.45278 0.45105 -0.00016 -0.00034 3 1PY 0.66819 -0.00004 -0.00058 0.43590 -0.12294 4 1PZ 0.00002 0.00000 0.00000 0.00001 0.00000 5 2 H 1S -0.00007 0.08612 -0.06861 0.00000 0.00038 6 3 H 1S -0.00006 0.08612 -0.06860 0.00000 0.00039 7 4 O 1S -0.19784 0.16546 -0.02511 0.03029 -0.02505 8 1PX -0.02143 -0.15020 0.40161 -0.41755 0.08816 9 1PY 0.31866 -0.41167 -0.14676 0.00762 -0.07897 10 1PZ 0.00003 -0.00002 0.00000 -0.00001 0.00000 11 5 O 1S 0.19787 0.16527 -0.02557 -0.03044 0.02515 12 1PX 0.02194 -0.15009 0.40163 0.41752 -0.08857 13 1PY 0.31932 0.41137 0.14607 0.00746 -0.07907 14 1PZ 0.00000 0.00001 0.00001 0.00000 0.00000 15 6 C 1S 0.10327 -0.14836 0.12603 -0.32183 -0.43279 16 1PX 0.28664 -0.30105 0.35578 -0.33641 0.20689 17 1PY 0.16579 -0.09385 0.10710 -0.05625 0.45056 18 1PZ -0.00002 -0.00002 0.00002 -0.00001 0.00001 19 7 H 1S -0.12339 0.00968 0.13986 0.09865 0.21164 20 8 C 1S -0.10332 -0.14848 0.12679 0.32202 0.43198 21 1PX -0.28600 -0.30041 0.35613 0.33629 -0.20710 22 1PY 0.16564 0.09362 -0.10717 -0.05628 0.45134 23 1PZ 0.00002 0.00001 -0.00001 0.00000 0.00000 24 9 H 1S 0.12383 0.00980 0.13934 -0.09879 -0.21073 21 22 23 24 V V V V Eigenvalues -- 0.17392 0.18078 0.19875 0.20036 1 1 C 1S -0.50738 0.00000 0.00054 0.07296 2 1PX -0.38816 0.00000 -0.00025 -0.03520 3 1PY 0.00016 -0.00002 -0.05710 0.00048 4 1PZ 0.00001 0.67020 0.00000 0.00001 5 2 H 1S 0.53329 -0.51896 -0.00020 -0.02580 6 3 H 1S 0.53330 0.51895 -0.00021 -0.02579 7 4 O 1S -0.03112 0.00000 0.02842 -0.00204 8 1PX 0.07023 0.00000 -0.00196 -0.08987 9 1PY 0.00990 0.00000 -0.06860 0.05236 10 1PZ 0.00000 -0.07767 0.00000 0.00000 11 5 O 1S -0.03113 0.00000 -0.02852 -0.00172 12 1PX 0.07033 0.00000 0.00078 -0.08969 13 1PY -0.00976 0.00000 -0.06950 -0.05134 14 1PZ 0.00000 -0.07758 0.00000 0.00000 15 6 C 1S -0.00037 0.00001 0.05840 -0.31081 16 1PX 0.06041 -0.00001 -0.30065 0.16716 17 1PY 0.00432 0.00000 0.40298 -0.30614 18 1PZ 0.00000 0.00879 0.00000 0.00000 19 7 H 1S 0.04291 -0.00001 -0.47981 0.52267 20 8 C 1S -0.00094 0.00000 -0.06277 -0.31062 21 1PX 0.06067 0.00000 0.30325 0.16348 22 1PY -0.00491 -0.00001 0.40722 0.29941 23 1PZ 0.00000 0.00877 0.00001 0.00001 24 9 H 1S 0.04321 0.00000 0.48727 0.51604 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.13036 2 1PX 0.14002 0.87928 3 1PY -0.00001 -0.00006 0.69028 4 1PZ 0.00000 0.00000 -0.00001 1.10166 5 2 H 1S 0.56203 0.39610 -0.00008 0.69560 0.86699 6 3 H 1S 0.56203 0.39609 -0.00004 -0.69561 -0.05577 7 4 O 1S 0.05909 -0.15124 0.23507 0.00001 0.00115 8 1PX 0.20716 -0.17814 0.41464 0.00001 0.00136 9 1PY -0.33577 0.51609 -0.46001 -0.00002 0.04299 10 1PZ -0.00001 0.00002 -0.00002 0.10411 -0.08061 11 5 O 1S 0.05900 -0.15113 -0.23496 -0.00001 0.00113 12 1PX 0.20700 -0.17806 -0.41449 -0.00001 0.00140 13 1PY 0.33562 -0.51595 -0.46035 -0.00001 -0.04297 14 1PZ 0.00001 -0.00001 -0.00002 0.10400 -0.08053 15 6 C 1S 0.01962 -0.00200 0.04326 0.00000 0.02757 16 1PX 0.04053 0.00987 -0.07304 0.00000 0.04462 17 1PY 0.04783 -0.02953 -0.01530 0.00000 0.01030 18 1PZ 0.00000 0.00000 0.00000 -0.01176 0.00912 19 7 H 1S 0.04951 -0.06474 0.07579 0.00000 -0.00165 20 8 C 1S 0.01965 -0.00202 -0.04319 0.00000 0.02758 21 1PX 0.04054 0.00985 0.07295 0.00000 0.04458 22 1PY -0.04780 0.02947 -0.01522 0.00000 -0.01030 23 1PZ 0.00000 0.00000 0.00001 -0.01177 0.00911 24 9 H 1S 0.04950 -0.06478 -0.07587 0.00000 -0.00165 6 7 8 9 10 6 3 H 1S 0.86699 7 4 O 1S 0.00115 1.85905 8 1PX 0.00136 0.09522 1.24111 9 1PY 0.04298 0.25526 0.03592 1.38721 10 1PZ 0.08062 0.00001 -0.00001 -0.00003 1.90614 11 5 O 1S 0.00113 0.02510 0.05276 0.00379 0.00000 12 1PX 0.00139 0.05276 -0.02845 -0.03192 -0.00001 13 1PY -0.04298 -0.00372 0.03197 0.16150 0.00000 14 1PZ 0.08053 0.00000 0.00000 0.00000 0.06982 15 6 C 1S 0.02757 0.08949 -0.38940 -0.17386 -0.00002 16 1PX 0.04462 0.28319 -0.66096 -0.34826 -0.00004 17 1PY 0.01030 0.10413 -0.28758 0.00779 -0.00002 18 1PZ -0.00911 0.00001 -0.00003 -0.00002 0.27539 19 7 H 1S -0.00165 -0.00830 0.01637 0.03817 0.00000 20 8 C 1S 0.02758 0.01900 -0.01406 0.06807 0.00000 21 1PX 0.04458 -0.03941 -0.04915 0.02492 0.00001 22 1PY -0.01030 0.03296 0.05083 0.03682 0.00000 23 1PZ -0.00911 0.00000 0.00001 0.00001 -0.27270 24 9 H 1S -0.00165 0.02528 -0.06042 -0.04978 0.00000 11 12 13 14 15 11 5 O 1S 1.85907 12 1PX 0.09545 1.24105 13 1PY -0.25519 -0.03582 1.38721 14 1PZ -0.00001 0.00000 -0.00001 1.90601 15 6 C 1S 0.01904 -0.01402 -0.06815 0.00000 1.12110 16 1PX -0.03943 -0.04921 -0.02503 0.00001 -0.13659 17 1PY -0.03300 -0.05084 0.03680 0.00000 0.02734 18 1PZ 0.00000 0.00000 0.00001 -0.27292 -0.00001 19 7 H 1S 0.02524 -0.06044 0.04979 0.00000 0.62076 20 8 C 1S 0.08962 -0.38976 0.17397 0.00000 0.34075 21 1PX 0.28321 -0.66088 0.34813 0.00000 -0.01639 22 1PY -0.10416 0.28763 0.00797 -0.00001 0.51358 23 1PZ 0.00000 0.00000 0.00000 0.27568 0.00000 24 9 H 1S -0.00828 0.01648 -0.03813 0.00000 -0.03989 16 17 18 19 20 16 1PX 0.84534 17 1PY -0.10791 0.97986 18 1PZ -0.00001 0.00000 1.08184 19 7 H 1S -0.51258 0.53951 0.00000 0.81071 20 8 C 1S -0.01626 -0.51340 0.00000 -0.03992 1.12094 21 1PX 0.16199 0.04178 -0.00001 -0.02817 -0.13654 22 1PY -0.04160 -0.57228 -0.00002 -0.03269 -0.02737 23 1PZ -0.00002 -0.00002 0.91797 0.00000 0.00000 24 9 H 1S -0.02826 0.03257 0.00000 0.02454 0.62070 21 22 23 24 21 1PX 0.84555 22 1PY 0.10784 0.97988 23 1PZ 0.00000 0.00000 1.08160 24 9 H 1S -0.51286 -0.53933 -0.00002 0.81077 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.13036 2 1PX 0.00000 0.87928 3 1PY 0.00000 0.00000 0.69028 4 1PZ 0.00000 0.00000 0.00000 1.10166 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86699 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.86699 7 4 O 1S 0.00000 1.85905 8 1PX 0.00000 0.00000 1.24111 9 1PY 0.00000 0.00000 0.00000 1.38721 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.90614 11 5 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 O 1S 1.85907 12 1PX 0.00000 1.24105 13 1PY 0.00000 0.00000 1.38721 14 1PZ 0.00000 0.00000 0.00000 1.90601 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 1.12110 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PX 0.84534 17 1PY 0.00000 0.97986 18 1PZ 0.00000 0.00000 1.08184 19 7 H 1S 0.00000 0.00000 0.00000 0.81071 20 8 C 1S 0.00000 0.00000 0.00000 0.00000 1.12094 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 21 1PX 0.84555 22 1PY 0.00000 0.97988 23 1PZ 0.00000 0.00000 1.08160 24 9 H 1S 0.00000 0.00000 0.00000 0.81077 Gross orbital populations: 1 1 1 C 1S 1.13036 2 1PX 0.87928 3 1PY 0.69028 4 1PZ 1.10166 5 2 H 1S 0.86699 6 3 H 1S 0.86699 7 4 O 1S 1.85905 8 1PX 1.24111 9 1PY 1.38721 10 1PZ 1.90614 11 5 O 1S 1.85907 12 1PX 1.24105 13 1PY 1.38721 14 1PZ 1.90601 15 6 C 1S 1.12110 16 1PX 0.84534 17 1PY 0.97986 18 1PZ 1.08184 19 7 H 1S 0.81071 20 8 C 1S 1.12094 21 1PX 0.84555 22 1PY 0.97988 23 1PZ 1.08160 24 9 H 1S 0.81077 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.801581 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.866989 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.866990 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 6.393502 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.393345 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.028139 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 H 0.810713 0.000000 0.000000 8 C 0.000000 4.027965 0.000000 9 H 0.000000 0.000000 0.810775 Mulliken charges: 1 1 C 0.198419 2 H 0.133011 3 H 0.133010 4 O -0.393502 5 O -0.393345 6 C -0.028139 7 H 0.189287 8 C -0.027965 9 H 0.189225 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.464439 4 O -0.393502 5 O -0.393345 6 C 0.161148 8 C 0.161260 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3953 Y= 0.0000 Z= -0.0001 Tot= 0.3953 N-N= 1.171033683886D+02 E-N=-1.997896593538D+02 KE=-1.523807751160D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.184207 -0.968066 2 O -1.074252 -0.819350 3 O -0.982065 -0.883934 4 O -0.888689 -0.756569 5 O -0.816782 -0.678223 6 O -0.662685 -0.555654 7 O -0.635861 -0.525403 8 O -0.585031 -0.417084 9 O -0.580438 -0.466697 10 O -0.509905 -0.395610 11 O -0.496641 -0.285012 12 O -0.470962 -0.400955 13 O -0.465391 -0.252229 14 O -0.324623 -0.214255 15 V 0.023983 -0.208769 16 V 0.047243 -0.141225 17 V 0.069220 -0.101662 18 V 0.097533 -0.085548 19 V 0.149941 -0.060708 20 V 0.162830 -0.154440 21 V 0.173918 -0.233539 22 V 0.180784 -0.205764 23 V 0.198751 -0.178689 24 V 0.200365 -0.206314 Total kinetic energy from orbitals=-1.523807751160D+01 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RPM6|ZDO|C3H4O2|LLT15|17-Oct-2017| 0||# opt pm6 geom=connectivity integral=grid=ultrafine pop=full gfprin t||Title Card Required||0,1|C,-0.0062150642,1.1385807478,0.0000007056| H,0.0021244652,1.7152701551,0.9336533901|H,0.0020661667,1.7152638717,- 0.9336562981|O,-1.1849098387,0.2791148328,0.0000392865|O,1.1481243781, 0.2461791574,-0.0000303218|C,-0.7095360584,-1.0408630189,-0.0000121864 |H,-1.4972363904,-1.7627252364,-0.0000233246|C,0.6357289787,-1.0595689 612,-0.0000255354|H,1.401857153,-1.8041890183,-0.0000597658||Version=E M64W-G09RevD.01|State=1-A|HF=-0.088031|RMSD=6.428e-009|RMSF=9.357e-005 |Dipole=-0.002194,-0.1555019,-0.0000293|PG=C01 [X(C3H4O2)]||@ YOU WILL NEVER "FIND" TIME FOR ANYTHING. IF YOU WANT TIME, YOU MUST MAKE IT. -- CHARLES BIXTON Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 17 12:03:58 2017.