Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5596. 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 08-Dec-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Exercise 2 - thursday\Reactants \dioxole_optb3lyp.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.00544 0.6728 0.00006 C 1.0055 -0.67272 0.00004 C -1.18326 -0.00005 0.00016 H -1.76103 -0.00012 -0.93294 H -1.76044 -0.00001 0.93361 O -0.30765 1.16657 -0.00017 O -0.30755 -1.16659 -0.00014 H 1.73841 1.45008 0.00014 H 1.73852 -1.44995 0.00009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3455 estimate D2E/DX2 ! ! R2 R(1,6) 1.4029 estimate D2E/DX2 ! ! R3 R(1,8) 1.0684 estimate D2E/DX2 ! ! R4 R(2,7) 1.4029 estimate D2E/DX2 ! ! R5 R(2,9) 1.0684 estimate D2E/DX2 ! ! R6 R(3,4) 1.0975 estimate D2E/DX2 ! ! R7 R(3,5) 1.0975 estimate D2E/DX2 ! ! R8 R(3,6) 1.4587 estimate D2E/DX2 ! ! R9 R(3,7) 1.4587 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.6103 estimate D2E/DX2 ! ! A2 A(2,1,8) 136.6783 estimate D2E/DX2 ! ! A3 A(6,1,8) 112.7114 estimate D2E/DX2 ! ! A4 A(1,2,7) 110.6101 estimate D2E/DX2 ! ! A5 A(1,2,9) 136.6791 estimate D2E/DX2 ! ! A6 A(7,2,9) 112.7108 estimate D2E/DX2 ! ! A7 A(4,3,5) 116.5049 estimate D2E/DX2 ! ! A8 A(4,3,6) 108.4139 estimate D2E/DX2 ! ! A9 A(4,3,7) 108.4109 estimate D2E/DX2 ! ! A10 A(5,3,6) 108.4127 estimate D2E/DX2 ! ! A11 A(5,3,7) 108.417 estimate D2E/DX2 ! ! A12 A(6,3,7) 106.2144 estimate D2E/DX2 ! ! A13 A(1,6,3) 106.2823 estimate D2E/DX2 ! ! A14 A(2,7,3) 106.2828 estimate D2E/DX2 ! ! D1 D(6,1,2,7) -0.0032 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.9954 estimate D2E/DX2 ! ! D3 D(8,1,2,7) -179.9981 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.0004 estimate D2E/DX2 ! ! D5 D(2,1,6,3) 0.0205 estimate D2E/DX2 ! ! D6 D(8,1,6,3) -179.9832 estimate D2E/DX2 ! ! D7 D(1,2,7,3) -0.0156 estimate D2E/DX2 ! ! D8 D(9,2,7,3) 179.9855 estimate D2E/DX2 ! ! D9 D(4,3,6,1) -116.355 estimate D2E/DX2 ! ! D10 D(5,3,6,1) 116.3034 estimate D2E/DX2 ! ! D11 D(7,3,6,1) -0.0291 estimate D2E/DX2 ! ! D12 D(4,3,7,2) 116.3552 estimate D2E/DX2 ! ! D13 D(5,3,7,2) -116.3022 estimate D2E/DX2 ! ! D14 D(6,3,7,2) 0.0273 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 1.005444 0.672797 0.000061 2 6 0 1.005498 -0.672721 0.000036 3 6 0 -1.183259 -0.000048 0.000157 4 1 0 -1.761025 -0.000119 -0.932940 5 1 0 -1.760438 -0.000012 0.933607 6 8 0 -0.307647 1.166566 -0.000166 7 8 0 -0.307548 -1.166587 -0.000137 8 1 0 1.738413 1.450077 0.000143 9 1 0 1.738516 -1.449951 0.000094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345518 0.000000 3 C 2.289791 2.289792 0.000000 4 H 2.996107 2.996079 1.097490 0.000000 5 H 2.995711 2.995746 1.097481 1.866547 0.000000 6 O 1.402860 2.259939 1.458659 2.084113 2.084092 7 O 2.259930 1.402852 1.458658 2.084074 2.084146 8 H 1.068367 2.245760 3.261753 3.901253 3.900778 9 H 2.245763 1.068364 3.261746 3.901199 3.900827 6 7 8 9 6 O 0.000000 7 O 2.333153 0.000000 8 H 2.065609 3.321579 0.000000 9 H 3.321588 2.065593 2.900028 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 1.005446 0.672794 0.000061 2 6 0 1.005496 -0.672724 0.000036 3 6 0 -1.183259 -0.000044 0.000157 4 1 0 -1.761025 -0.000113 -0.932940 5 1 0 -1.760438 -0.000006 0.933607 6 8 0 -0.307643 1.166567 -0.000166 7 8 0 -0.307552 -1.166586 -0.000137 8 1 0 1.738418 1.450071 0.000143 9 1 0 1.738511 -1.449957 0.000094 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6853399 8.3684335 4.3920244 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 175.3574919202 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.24D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.106633327 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 2.0094 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17360 -19.17360 -10.29570 -10.23691 -10.23610 Alpha occ. eigenvalues -- -1.09076 -1.00142 -0.76510 -0.64609 -0.61214 Alpha occ. eigenvalues -- -0.53389 -0.50158 -0.44687 -0.43641 -0.38899 Alpha occ. eigenvalues -- -0.35567 -0.34933 -0.34077 -0.19196 Alpha virt. eigenvalues -- 0.03769 0.10295 0.11414 0.12122 0.14662 Alpha virt. eigenvalues -- 0.15794 0.16654 0.17932 0.32460 0.38306 Alpha virt. eigenvalues -- 0.48024 0.51548 0.52298 0.53607 0.58374 Alpha virt. eigenvalues -- 0.59643 0.62277 0.68286 0.73444 0.81361 Alpha virt. eigenvalues -- 0.82008 0.83615 0.87416 0.89748 0.96952 Alpha virt. eigenvalues -- 0.98996 1.02683 1.05114 1.06931 1.14509 Alpha virt. eigenvalues -- 1.20203 1.36136 1.39301 1.41131 1.45095 Alpha virt. eigenvalues -- 1.53333 1.57863 1.67363 1.71423 1.86912 Alpha virt. eigenvalues -- 1.90650 1.90920 1.93915 1.99406 2.03642 Alpha virt. eigenvalues -- 2.17800 2.17853 2.18713 2.21496 2.34548 Alpha virt. eigenvalues -- 2.38414 2.52197 2.52890 2.67727 2.70612 Alpha virt. eigenvalues -- 2.73199 2.82459 2.87584 3.08714 3.91608 Alpha virt. eigenvalues -- 3.97631 4.13500 4.29654 4.34973 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.821833 0.621766 -0.055757 0.005025 0.005028 0.246133 2 C 0.621766 4.821823 -0.055758 0.005024 0.005028 -0.041515 3 C -0.055757 -0.055758 4.663750 0.360211 0.360175 0.253372 4 H 0.005025 0.005024 0.360211 0.617767 -0.061059 -0.041516 5 H 0.005028 0.005028 0.360175 -0.061059 0.617880 -0.041549 6 O 0.246133 -0.041515 0.253372 -0.041516 -0.041549 8.187939 7 O -0.041517 0.246135 0.253375 -0.041520 -0.041544 -0.038948 8 H 0.373806 -0.039744 0.006294 -0.000176 -0.000176 -0.037300 9 H -0.039744 0.373807 0.006294 -0.000177 -0.000176 0.002622 7 8 9 1 C -0.041517 0.373806 -0.039744 2 C 0.246135 -0.039744 0.373807 3 C 0.253375 0.006294 0.006294 4 H -0.041520 -0.000176 -0.000177 5 H -0.041544 -0.000176 -0.000176 6 O -0.038948 -0.037300 0.002622 7 O 8.187933 0.002622 -0.037301 8 H 0.002622 0.528716 0.000581 9 H -0.037301 0.000581 0.528716 Mulliken charges: 1 1 C 0.063428 2 C 0.063432 3 C 0.208043 4 H 0.156422 5 H 0.156394 6 O -0.489237 7 O -0.489235 8 H 0.165376 9 H 0.165377 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.228804 2 C 0.228809 3 C 0.520859 6 O -0.489237 7 O -0.489235 Electronic spatial extent (au): = 302.7826 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4471 Y= 0.0000 Z= 0.0007 Tot= 0.4471 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0998 YY= -30.8894 ZZ= -29.3178 XY= 0.0003 XZ= 0.0002 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6692 YY= -3.1204 ZZ= -1.5488 XY= 0.0003 XZ= 0.0002 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.4897 YYY= 0.0006 ZZZ= -0.0010 XYY= 6.8254 XXY= -0.0006 XXZ= -0.0006 XZZ= -3.9318 YZZ= -0.0002 YYZ= 0.0007 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.3906 YYYY= -158.7091 ZZZZ= -33.6627 XXXY= -0.0008 XXXZ= 0.0051 YYYX= 0.0007 YYYZ= 0.0002 ZZZX= -0.0004 ZZZY= 0.0000 XXYY= -47.7110 XXZZ= -36.4929 YYZZ= -32.9676 XXYZ= 0.0004 YYXZ= 0.0002 ZZXY= -0.0001 N-N= 1.753574919202D+02 E-N=-9.757182488100D+02 KE= 2.646224098010D+02 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 -0.019649001 -0.017722447 -0.000004960 2 6 -0.019651837 0.017724875 0.000003665 3 6 0.034760406 0.000003100 -0.000030169 4 1 -0.005488343 0.000003476 0.005653357 5 1 -0.005495000 -0.000005811 -0.005634738 6 8 -0.002198403 -0.012581820 0.000005681 7 8 -0.002206593 0.012578454 0.000006006 8 1 0.009963030 0.000471890 -0.000000089 9 1 0.009965741 -0.000471717 0.000001247 ------------------------------------------------------------------- Cartesian Forces: Max 0.034760406 RMS 0.010984996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020430086 RMS 0.006507367 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 --- 0.01063 0.02021 0.02411 0.02642 0.07755 Eigenvalues --- 0.10078 0.11300 0.11674 0.16000 0.16000 Eigenvalues --- 0.22530 0.23577 0.33961 0.33962 0.35169 Eigenvalues --- 0.36252 0.37437 0.37438 0.42881 0.44654 Eigenvalues --- 0.53524 RFO step: Lambda=-5.40877063D-03 EMin= 1.06255662D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02518002 RMS(Int)= 0.00068262 Iteration 2 RMS(Cart)= 0.00064430 RMS(Int)= 0.00023340 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00023340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54266 -0.02043 0.00000 -0.03632 -0.03649 2.50617 R2 2.65102 -0.01019 0.00000 -0.02237 -0.02244 2.62858 R3 2.01892 0.00718 0.00000 0.01890 0.01890 2.03782 R4 2.65101 -0.01018 0.00000 -0.02236 -0.02242 2.62858 R5 2.01892 0.00718 0.00000 0.01891 0.01891 2.03782 R6 2.07395 -0.00192 0.00000 -0.00556 -0.00556 2.06840 R7 2.07394 -0.00190 0.00000 -0.00551 -0.00551 2.06842 R8 2.75647 -0.01466 0.00000 -0.03869 -0.03855 2.71792 R9 2.75646 -0.01466 0.00000 -0.03869 -0.03855 2.71791 A1 1.93051 0.00235 0.00000 0.00731 0.00718 1.93769 A2 2.38549 -0.00816 0.00000 -0.04591 -0.04585 2.33964 A3 1.96718 0.00582 0.00000 0.03861 0.03867 2.00586 A4 1.93051 0.00235 0.00000 0.00731 0.00719 1.93770 A5 2.38550 -0.00817 0.00000 -0.04593 -0.04586 2.33964 A6 1.96717 0.00582 0.00000 0.03861 0.03868 2.00585 A7 2.03339 -0.00756 0.00000 -0.07490 -0.07488 1.95852 A8 1.89218 0.00103 0.00000 0.01397 0.01340 1.90559 A9 1.89213 0.00103 0.00000 0.01402 0.01346 1.90558 A10 1.89216 0.00103 0.00000 0.01399 0.01342 1.90558 A11 1.89223 0.00102 0.00000 0.01391 0.01334 1.90558 A12 1.85379 0.00454 0.00000 0.02786 0.02763 1.88143 A13 1.85498 -0.00462 0.00000 -0.02123 -0.02100 1.83398 A14 1.85499 -0.00462 0.00000 -0.02124 -0.02100 1.83398 D1 -0.00006 0.00000 0.00000 0.00009 0.00009 0.00004 D2 3.14151 0.00000 0.00000 0.00002 0.00002 3.14153 D3 -3.14156 0.00000 0.00000 0.00005 0.00005 -3.14151 D4 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D5 0.00036 0.00000 0.00000 -0.00007 -0.00007 0.00029 D6 -3.14130 0.00000 0.00000 -0.00005 -0.00004 -3.14134 D7 -0.00027 0.00000 0.00000 -0.00007 -0.00007 -0.00035 D8 3.14134 0.00000 0.00000 -0.00002 -0.00002 3.14132 D9 -2.03078 -0.00404 0.00000 -0.03747 -0.03780 -2.06858 D10 2.02988 0.00403 0.00000 0.03738 0.03771 2.06759 D11 -0.00051 0.00000 0.00000 0.00002 0.00002 -0.00049 D12 2.03078 0.00404 0.00000 0.03748 0.03782 2.06860 D13 -2.02986 -0.00404 0.00000 -0.03738 -0.03771 -2.06757 D14 0.00048 0.00000 0.00000 0.00004 0.00004 0.00051 Item Value Threshold Converged? Maximum Force 0.020430 0.000450 NO RMS Force 0.006507 0.000300 NO Maximum Displacement 0.070148 0.001800 NO RMS Displacement 0.025532 0.001200 NO Predicted change in Energy=-2.785760D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.985861 0.663141 0.000044 2 6 0 0.985908 -0.663065 0.000065 3 6 0 -1.159963 -0.000044 0.000127 4 1 0 -1.770644 -0.000065 -0.908227 5 1 0 -1.770014 -0.000074 0.908920 6 8 0 -0.312567 1.162070 -0.000163 7 8 0 -0.312481 -1.162093 -0.000173 8 1 0 1.760877 1.412961 0.000113 9 1 0 1.760978 -1.412830 0.000149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326206 0.000000 3 C 2.245969 2.245965 0.000000 4 H 2.977099 2.977104 1.094549 0.000000 5 H 2.976702 2.976689 1.094563 1.817148 0.000000 6 O 1.390987 2.239901 1.438260 2.073916 2.073925 7 O 2.239904 1.390986 1.438257 2.073912 2.073919 8 H 1.078369 2.215956 3.244671 3.910673 3.910216 9 H 2.215957 1.078370 3.244667 3.910679 3.910198 6 7 8 9 6 O 0.000000 7 O 2.324163 0.000000 8 H 2.088568 3.306012 0.000000 9 H 3.306010 2.088564 2.825792 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 0.989801 0.663087 0.000052 2 6 0 0.989776 -0.663119 0.000074 3 6 0 -1.156059 0.000018 0.000135 4 1 0 -1.766740 0.000031 -0.908219 5 1 0 -1.766110 0.000021 0.908929 6 8 0 -0.308600 1.162087 -0.000155 7 8 0 -0.308640 -1.162076 -0.000165 8 1 0 1.764858 1.412865 0.000122 9 1 0 1.764805 -1.412926 0.000158 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8931002 8.5022237 4.4747109 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.0022441035 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.17D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Exercise 2 - thursday\Reactants\dioxole_optb3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000004 0.000026 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.109880864 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0088 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 -0.002490621 0.006097228 0.000003053 2 6 -0.002488612 -0.006098689 -0.000001670 3 6 0.008739258 0.000000742 -0.000003648 4 1 -0.003232880 -0.000000057 -0.000232683 5 1 -0.003233211 0.000000612 0.000237162 6 8 -0.000679629 -0.005514161 -0.000002767 7 8 -0.000679054 0.005513849 0.000000291 8 1 0.002032337 -0.002194356 0.000000458 9 1 0.002032411 0.002194834 -0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.008739258 RMS 0.003125652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003631483 RMS 0.001555177 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= -3.25D-03 DEPred=-2.79D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 5.0454D-01 4.9351D-01 Trust test= 1.17D+00 RLast= 1.65D-01 DXMaxT set to 4.94D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01058 0.02036 0.02376 0.02620 0.07373 Eigenvalues --- 0.08611 0.11608 0.11962 0.14015 0.16000 Eigenvalues --- 0.22521 0.24559 0.33176 0.33962 0.34721 Eigenvalues --- 0.36271 0.37437 0.38003 0.42862 0.44602 Eigenvalues --- 0.56963 RFO step: Lambda=-3.91267431D-04 EMin= 1.05751097D-02 Quartic linear search produced a step of 0.22491. Iteration 1 RMS(Cart)= 0.01306875 RMS(Int)= 0.00016211 Iteration 2 RMS(Cart)= 0.00014538 RMS(Int)= 0.00006670 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50617 0.00119 -0.00821 0.00913 0.00087 2.50704 R2 2.62858 -0.00140 -0.00505 0.00013 -0.00494 2.62365 R3 2.03782 -0.00007 0.00425 -0.00327 0.00098 2.03881 R4 2.62858 -0.00140 -0.00504 0.00012 -0.00494 2.62365 R5 2.03782 -0.00007 0.00425 -0.00327 0.00098 2.03881 R6 2.06840 0.00200 -0.00125 0.00810 0.00685 2.07524 R7 2.06842 0.00200 -0.00124 0.00810 0.00686 2.07528 R8 2.71792 -0.00294 -0.00867 -0.00433 -0.01296 2.70496 R9 2.71791 -0.00294 -0.00867 -0.00432 -0.01295 2.70496 A1 1.93769 -0.00117 0.00161 -0.00560 -0.00402 1.93367 A2 2.33964 -0.00246 -0.01031 -0.01320 -0.02350 2.31614 A3 2.00586 0.00363 0.00870 0.01880 0.02752 2.03337 A4 1.93770 -0.00117 0.00162 -0.00561 -0.00403 1.93367 A5 2.33964 -0.00246 -0.01032 -0.01320 -0.02350 2.31614 A6 2.00585 0.00363 0.00870 0.01881 0.02752 2.03338 A7 1.95852 -0.00254 -0.01684 -0.01611 -0.03292 1.92560 A8 1.90559 0.00077 0.00301 0.00585 0.00871 1.91430 A9 1.90558 0.00077 0.00303 0.00584 0.00871 1.91430 A10 1.90558 0.00077 0.00302 0.00585 0.00871 1.91429 A11 1.90558 0.00078 0.00300 0.00588 0.00872 1.91430 A12 1.88143 -0.00050 0.00622 -0.00706 -0.00092 1.88051 A13 1.83398 0.00142 -0.00472 0.00913 0.00448 1.83846 A14 1.83398 0.00142 -0.00472 0.00914 0.00448 1.83846 D1 0.00004 0.00000 0.00002 -0.00011 -0.00008 -0.00005 D2 3.14153 0.00000 0.00000 -0.00006 -0.00005 3.14148 D3 -3.14151 0.00000 0.00001 -0.00002 -0.00001 -3.14152 D4 -0.00001 0.00000 0.00000 0.00003 0.00002 0.00001 D5 0.00029 0.00000 -0.00002 0.00013 0.00011 0.00040 D6 -3.14134 0.00000 -0.00001 0.00006 0.00005 -3.14129 D7 -0.00035 0.00000 -0.00002 0.00003 0.00002 -0.00033 D8 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D9 -2.06858 -0.00107 -0.00850 -0.00630 -0.01491 -2.08349 D10 2.06759 0.00107 0.00848 0.00613 0.01472 2.08231 D11 -0.00049 0.00000 0.00000 -0.00010 -0.00010 -0.00059 D12 2.06860 0.00107 0.00851 0.00625 0.01486 2.08346 D13 -2.06757 -0.00107 -0.00848 -0.00617 -0.01476 -2.08233 D14 0.00051 0.00000 0.00001 0.00004 0.00005 0.00056 Item Value Threshold Converged? Maximum Force 0.003631 0.000450 NO RMS Force 0.001555 0.000300 NO Maximum Displacement 0.033702 0.001800 NO RMS Displacement 0.013081 0.001200 NO Predicted change in Energy=-3.248129D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.984254 0.663369 0.000067 2 6 0 0.984305 -0.663297 0.000055 3 6 0 -1.157613 -0.000044 0.000117 4 1 0 -1.785264 -0.000084 -0.901013 5 1 0 -1.784579 -0.000049 0.901746 6 8 0 -0.313727 1.156144 -0.000230 7 8 0 -0.313639 -1.156169 -0.000190 8 1 0 1.777054 1.395128 0.000161 9 1 0 1.777162 -1.394996 0.000142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326667 0.000000 3 C 2.242256 2.242258 0.000000 4 H 2.987030 2.987021 1.098172 0.000000 5 H 2.986568 2.986581 1.098191 1.802760 0.000000 6 O 1.388374 2.235006 1.431403 2.076944 2.076957 7 O 2.235004 1.388373 1.431404 2.076944 2.076961 8 H 1.078890 2.205803 3.249428 3.930502 3.929963 9 H 2.205803 1.078890 3.249430 3.930488 3.929983 6 7 8 9 6 O 0.000000 7 O 2.312313 0.000000 8 H 2.104395 3.298502 0.000000 9 H 3.298504 2.104396 2.790124 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 0.988718 0.663341 0.000091 2 6 0 0.988730 -0.663325 0.000078 3 6 0 -1.153169 -0.000010 0.000140 4 1 0 -1.780820 -0.000031 -0.900990 5 1 0 -1.780135 0.000004 0.901770 6 8 0 -0.309249 1.156154 -0.000207 7 8 0 -0.309228 -1.156159 -0.000166 8 1 0 1.781539 1.395077 0.000184 9 1 0 1.781565 -1.395047 0.000165 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8813265 8.5829808 4.4918706 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.3271838415 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.19D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Exercise 2 - thursday\Reactants\dioxole_optb3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 0.000004 -0.000013 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110211021 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0088 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 -0.000329841 0.002672650 -0.000002146 2 6 -0.000330046 -0.002672004 0.000003880 3 6 0.001500518 0.000000272 -0.000000333 4 1 -0.000259367 0.000000212 -0.000489339 5 1 -0.000258468 -0.000000801 0.000491139 6 8 0.000069120 -0.000038286 0.000000268 7 8 0.000068157 0.000037878 -0.000003670 8 1 -0.000229895 -0.000452401 -0.000000424 9 1 -0.000230177 0.000452479 0.000000625 ------------------------------------------------------------------- Cartesian Forces: Max 0.002672650 RMS 0.000814095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001993467 RMS 0.000435462 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= -3.30D-04 DEPred=-3.25D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 7.37D-02 DXNew= 8.2998D-01 2.2124D-01 Trust test= 1.02D+00 RLast= 7.37D-02 DXMaxT set to 4.94D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01057 0.02034 0.02357 0.02607 0.07286 Eigenvalues --- 0.08703 0.11653 0.12010 0.13520 0.16000 Eigenvalues --- 0.22526 0.25240 0.32224 0.33962 0.34736 Eigenvalues --- 0.36262 0.37437 0.38090 0.42842 0.44226 Eigenvalues --- 0.58461 RFO step: Lambda=-1.68075211D-05 EMin= 1.05658452D-02 Quartic linear search produced a step of 0.04824. Iteration 1 RMS(Cart)= 0.00114060 RMS(Int)= 0.00000177 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50704 0.00199 0.00004 0.00362 0.00366 2.51070 R2 2.62365 -0.00060 -0.00024 -0.00134 -0.00158 2.62206 R3 2.03881 -0.00048 0.00005 -0.00121 -0.00116 2.03765 R4 2.62365 -0.00060 -0.00024 -0.00134 -0.00158 2.62206 R5 2.03881 -0.00048 0.00005 -0.00121 -0.00116 2.03764 R6 2.07524 0.00055 0.00033 0.00147 0.00180 2.07704 R7 2.07528 0.00055 0.00033 0.00147 0.00180 2.07708 R8 2.70496 -0.00014 -0.00063 -0.00059 -0.00121 2.70375 R9 2.70496 -0.00014 -0.00062 -0.00059 -0.00122 2.70375 A1 1.93367 -0.00010 -0.00019 0.00028 0.00008 1.93376 A2 2.31614 -0.00013 -0.00113 -0.00096 -0.00209 2.31405 A3 2.03337 0.00023 0.00133 0.00068 0.00201 2.03538 A4 1.93367 -0.00010 -0.00019 0.00028 0.00009 1.93376 A5 2.31614 -0.00013 -0.00113 -0.00096 -0.00209 2.31405 A6 2.03338 0.00023 0.00133 0.00068 0.00201 2.03538 A7 1.92560 0.00008 -0.00159 0.00051 -0.00108 1.92452 A8 1.91430 -0.00022 0.00042 -0.00090 -0.00048 1.91381 A9 1.91430 -0.00022 0.00042 -0.00089 -0.00048 1.91382 A10 1.91429 -0.00022 0.00042 -0.00089 -0.00047 1.91382 A11 1.91430 -0.00022 0.00042 -0.00091 -0.00049 1.91381 A12 1.88051 0.00080 -0.00004 0.00313 0.00308 1.88359 A13 1.83846 -0.00030 0.00022 -0.00184 -0.00163 1.83684 A14 1.83846 -0.00030 0.00022 -0.00185 -0.00163 1.83684 D1 -0.00005 0.00000 0.00000 0.00009 0.00009 0.00004 D2 3.14148 0.00000 0.00000 0.00003 0.00002 3.14150 D3 -3.14152 0.00000 0.00000 0.00005 0.00005 -3.14147 D4 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D5 0.00040 0.00000 0.00001 -0.00003 -0.00002 0.00038 D6 -3.14129 0.00000 0.00000 0.00001 0.00001 -3.14128 D7 -0.00033 0.00000 0.00000 -0.00012 -0.00012 -0.00044 D8 3.14132 0.00000 0.00000 -0.00006 -0.00006 3.14126 D9 -2.08349 -0.00009 -0.00072 -0.00031 -0.00103 -2.08451 D10 2.08231 0.00009 0.00071 0.00020 0.00092 2.08322 D11 -0.00059 0.00000 0.00000 -0.00005 -0.00005 -0.00064 D12 2.08346 0.00009 0.00072 0.00035 0.00107 2.08453 D13 -2.08233 -0.00009 -0.00071 -0.00016 -0.00087 -2.08321 D14 0.00056 0.00000 0.00000 0.00010 0.00010 0.00066 Item Value Threshold Converged? Maximum Force 0.001993 0.000450 NO RMS Force 0.000435 0.000300 NO Maximum Displacement 0.003397 0.001800 NO RMS Displacement 0.001140 0.001200 YES Predicted change in Energy=-9.113745D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983067 0.664338 0.000054 2 6 0 0.983116 -0.664265 0.000078 3 6 0 -1.155815 -0.000044 0.000107 4 1 0 -1.784536 -0.000058 -0.901438 5 1 0 -1.783774 -0.000078 0.902209 6 8 0 -0.314090 1.156925 -0.000247 7 8 0 -0.314004 -1.156949 -0.000260 8 1 0 1.776944 1.394021 0.000155 9 1 0 1.777048 -1.393888 0.000197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328603 0.000000 3 C 2.239692 2.239691 0.000000 4 H 2.985589 2.985599 1.099124 0.000000 5 H 2.985087 2.985074 1.099145 1.803647 0.000000 6 O 1.387537 2.235951 1.430761 2.076769 2.076789 7 O 2.235952 1.387537 1.430760 2.076772 2.076782 8 H 1.078275 2.206061 3.247229 3.929436 3.928858 9 H 2.206060 1.078275 3.247228 3.929452 3.928840 6 7 8 9 6 O 0.000000 7 O 2.313874 0.000000 8 H 2.104433 3.298411 0.000000 9 H 3.298409 2.104433 2.787909 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 0.987750 0.664296 0.000093 2 6 0 0.987742 -0.664307 0.000117 3 6 0 -1.151161 0.000006 0.000146 4 1 0 -1.779882 0.000019 -0.901399 5 1 0 -1.779120 -0.000001 0.902248 6 8 0 -0.309386 1.156938 -0.000207 7 8 0 -0.309399 -1.156935 -0.000220 8 1 0 1.781658 1.393945 0.000194 9 1 0 1.781642 -1.393964 0.000237 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8975183 8.5707541 4.4927803 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.3464703710 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.20D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Exercise 2 - thursday\Reactants\dioxole_optb3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 0.000004 0.000007 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=7023057. 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(RB3LYP) = -267.110218589 A.U. after 8 cycles NFock= 8 Conv=0.19D-08 -V/T= 2.0088 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 0.000098107 0.000019168 0.000003933 2 6 0.000098375 -0.000019544 -0.000001689 3 6 -0.000694972 -0.000000002 0.000000317 4 1 0.000050120 -0.000000642 -0.000030680 5 1 0.000050292 0.000000917 0.000032791 6 8 0.000179924 -0.000162046 -0.000003968 7 8 0.000180634 0.000162208 -0.000000926 8 1 0.000018752 -0.000048236 0.000000539 9 1 0.000018770 0.000048178 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000694972 RMS 0.000153123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000367166 RMS 0.000102426 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= -7.57D-06 DEPred=-9.11D-06 R= 8.30D-01 TightC=F SS= 1.41D+00 RLast= 8.25D-03 DXNew= 8.2998D-01 2.4755D-02 Trust test= 8.30D-01 RLast= 8.25D-03 DXMaxT set to 4.94D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01056 0.02035 0.02355 0.02606 0.07265 Eigenvalues --- 0.09038 0.11676 0.12033 0.12621 0.16000 Eigenvalues --- 0.22527 0.28201 0.33690 0.33962 0.35221 Eigenvalues --- 0.36266 0.37437 0.37640 0.42844 0.45219 Eigenvalues --- 0.57559 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.87213970D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85595 0.14405 Iteration 1 RMS(Cart)= 0.00036412 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51070 -0.00014 -0.00053 0.00036 -0.00016 2.51053 R2 2.62206 0.00007 0.00023 -0.00017 0.00006 2.62212 R3 2.03765 -0.00002 0.00017 -0.00023 -0.00007 2.03758 R4 2.62206 0.00007 0.00023 -0.00017 0.00005 2.62212 R5 2.03764 -0.00002 0.00017 -0.00023 -0.00007 2.03758 R6 2.07704 0.00000 -0.00026 0.00026 0.00000 2.07705 R7 2.07708 0.00000 -0.00026 0.00027 0.00001 2.07709 R8 2.70375 0.00013 0.00017 0.00016 0.00034 2.70408 R9 2.70375 0.00013 0.00018 0.00016 0.00034 2.70408 A1 1.93376 -0.00006 -0.00001 -0.00023 -0.00024 1.93352 A2 2.31405 -0.00002 0.00030 -0.00040 -0.00010 2.31395 A3 2.03538 0.00008 -0.00029 0.00063 0.00034 2.03572 A4 1.93376 -0.00006 -0.00001 -0.00023 -0.00024 1.93352 A5 2.31405 -0.00002 0.00030 -0.00040 -0.00010 2.31395 A6 2.03538 0.00008 -0.00029 0.00063 0.00034 2.03572 A7 1.92452 0.00005 0.00016 0.00066 0.00082 1.92533 A8 1.91381 0.00008 0.00007 0.00001 0.00008 1.91389 A9 1.91382 0.00008 0.00007 0.00000 0.00007 1.91389 A10 1.91382 0.00008 0.00007 0.00000 0.00007 1.91389 A11 1.91381 0.00008 0.00007 0.00001 0.00008 1.91389 A12 1.88359 -0.00037 -0.00044 -0.00071 -0.00115 1.88244 A13 1.83684 0.00024 0.00023 0.00058 0.00081 1.83765 A14 1.83684 0.00024 0.00023 0.00058 0.00081 1.83765 D1 0.00004 0.00000 -0.00001 -0.00005 -0.00006 -0.00002 D2 3.14150 0.00000 0.00000 -0.00003 -0.00004 3.14146 D3 -3.14147 0.00000 -0.00001 0.00000 -0.00001 -3.14148 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 0.00038 0.00000 0.00000 0.00009 0.00010 0.00048 D6 -3.14128 0.00000 0.00000 0.00006 0.00005 -3.14123 D7 -0.00044 0.00000 0.00002 -0.00002 0.00000 -0.00044 D8 3.14126 0.00000 0.00001 -0.00003 -0.00002 3.14124 D9 -2.08451 0.00008 0.00015 0.00031 0.00046 -2.08405 D10 2.08322 -0.00008 -0.00013 -0.00051 -0.00064 2.08258 D11 -0.00064 0.00000 0.00001 -0.00010 -0.00009 -0.00073 D12 2.08453 -0.00008 -0.00015 -0.00034 -0.00049 2.08404 D13 -2.08321 0.00008 0.00013 0.00049 0.00061 -2.08259 D14 0.00066 0.00000 -0.00001 0.00007 0.00006 0.00072 Item Value Threshold Converged? Maximum Force 0.000367 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.001268 0.001800 YES RMS Displacement 0.000364 0.001200 YES Predicted change in Energy=-6.343894D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3286 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3875 -DE/DX = 0.0001 ! ! R3 R(1,8) 1.0783 -DE/DX = 0.0 ! ! R4 R(2,7) 1.3875 -DE/DX = 0.0001 ! ! R5 R(2,9) 1.0783 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0991 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0991 -DE/DX = 0.0 ! ! R8 R(3,6) 1.4308 -DE/DX = 0.0001 ! ! R9 R(3,7) 1.4308 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 110.796 -DE/DX = -0.0001 ! ! A2 A(2,1,8) 132.5852 -DE/DX = 0.0 ! ! A3 A(6,1,8) 116.6188 -DE/DX = 0.0001 ! ! A4 A(1,2,7) 110.7961 -DE/DX = -0.0001 ! ! A5 A(1,2,9) 132.5851 -DE/DX = 0.0 ! ! A6 A(7,2,9) 116.6187 -DE/DX = 0.0001 ! ! A7 A(4,3,5) 110.2668 -DE/DX = 0.0001 ! ! A8 A(4,3,6) 109.6535 -DE/DX = 0.0001 ! ! A9 A(4,3,7) 109.6538 -DE/DX = 0.0001 ! ! A10 A(5,3,6) 109.6538 -DE/DX = 0.0001 ! ! A11 A(5,3,7) 109.6533 -DE/DX = 0.0001 ! ! A12 A(6,3,7) 107.922 -DE/DX = -0.0004 ! ! A13 A(1,6,3) 105.2429 -DE/DX = 0.0002 ! ! A14 A(2,7,3) 105.2429 -DE/DX = 0.0002 ! ! D1 D(6,1,2,7) 0.0024 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9948 -DE/DX = 0.0 ! ! D3 D(8,1,2,7) -179.993 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0006 -DE/DX = 0.0 ! ! D5 D(2,1,6,3) 0.0217 -DE/DX = 0.0 ! ! D6 D(8,1,6,3) -179.9821 -DE/DX = 0.0 ! ! D7 D(1,2,7,3) -0.0254 -DE/DX = 0.0 ! ! D8 D(9,2,7,3) 179.9809 -DE/DX = 0.0 ! ! D9 D(4,3,6,1) -119.4338 -DE/DX = 0.0001 ! ! D10 D(5,3,6,1) 119.3599 -DE/DX = -0.0001 ! ! D11 D(7,3,6,1) -0.0367 -DE/DX = 0.0 ! ! D12 D(4,3,7,2) 119.4349 -DE/DX = -0.0001 ! ! D13 D(5,3,7,2) -119.3589 -DE/DX = 0.0001 ! ! D14 D(6,3,7,2) 0.0381 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983067 0.664338 0.000054 2 6 0 0.983116 -0.664265 0.000078 3 6 0 -1.155815 -0.000044 0.000107 4 1 0 -1.784536 -0.000058 -0.901438 5 1 0 -1.783774 -0.000078 0.902209 6 8 0 -0.314090 1.156925 -0.000247 7 8 0 -0.314004 -1.156949 -0.000260 8 1 0 1.776944 1.394021 0.000155 9 1 0 1.777048 -1.393888 0.000197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328603 0.000000 3 C 2.239692 2.239691 0.000000 4 H 2.985589 2.985599 1.099124 0.000000 5 H 2.985087 2.985074 1.099145 1.803647 0.000000 6 O 1.387537 2.235951 1.430761 2.076769 2.076789 7 O 2.235952 1.387537 1.430760 2.076772 2.076782 8 H 1.078275 2.206061 3.247229 3.929436 3.928858 9 H 2.206060 1.078275 3.247228 3.929452 3.928840 6 7 8 9 6 O 0.000000 7 O 2.313874 0.000000 8 H 2.104433 3.298411 0.000000 9 H 3.298409 2.104433 2.787909 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 0.987750 0.664296 0.000093 2 6 0 0.987742 -0.664307 0.000117 3 6 0 -1.151161 0.000006 0.000146 4 1 0 -1.779882 0.000019 -0.901399 5 1 0 -1.779120 -0.000001 0.902248 6 8 0 -0.309386 1.156938 -0.000207 7 8 0 -0.309399 -1.156935 -0.000220 8 1 0 1.781658 1.393945 0.000194 9 1 0 1.781642 -1.393964 0.000237 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8975183 8.5707541 4.4927803 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17672 -19.17672 -10.29318 -10.23437 -10.23346 Alpha occ. eigenvalues -- -1.10763 -1.01373 -0.77024 -0.64968 -0.61470 Alpha occ. eigenvalues -- -0.53874 -0.50186 -0.45166 -0.44338 -0.38921 Alpha occ. eigenvalues -- -0.35747 -0.35381 -0.34747 -0.19198 Alpha virt. eigenvalues -- 0.04242 0.11206 0.11862 0.12951 0.14385 Alpha virt. eigenvalues -- 0.16597 0.16702 0.19003 0.32781 0.39142 Alpha virt. eigenvalues -- 0.48386 0.51811 0.52615 0.54661 0.58589 Alpha virt. eigenvalues -- 0.60587 0.62259 0.67071 0.73050 0.81339 Alpha virt. eigenvalues -- 0.81348 0.82909 0.86855 0.89962 0.97004 Alpha virt. eigenvalues -- 1.00043 1.03209 1.05835 1.06479 1.13706 Alpha virt. eigenvalues -- 1.21242 1.34427 1.38943 1.40198 1.45634 Alpha virt. eigenvalues -- 1.51159 1.57588 1.69489 1.70470 1.89267 Alpha virt. eigenvalues -- 1.90806 1.93533 1.97312 1.98175 2.04103 Alpha virt. eigenvalues -- 2.18563 2.20268 2.21277 2.21968 2.36803 Alpha virt. eigenvalues -- 2.42629 2.54793 2.55006 2.67393 2.73093 Alpha virt. eigenvalues -- 2.73604 2.85794 2.90601 3.10439 3.92835 Alpha virt. eigenvalues -- 4.01696 4.14809 4.29424 4.34226 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.815480 0.635540 -0.059904 0.005250 0.005257 0.249932 2 C 0.635540 4.815480 -0.059904 0.005251 0.005256 -0.044222 3 C -0.059904 -0.059904 4.648230 0.362045 0.362004 0.263303 4 H 0.005250 0.005251 0.362045 0.638828 -0.072934 -0.042467 5 H 0.005257 0.005256 0.362004 -0.072934 0.639008 -0.042516 6 O 0.249932 -0.044222 0.263303 -0.042467 -0.042516 8.165643 7 O -0.044222 0.249932 0.263302 -0.042467 -0.042515 -0.040069 8 H 0.372818 -0.041709 0.006326 -0.000162 -0.000162 -0.034933 9 H -0.041709 0.372818 0.006326 -0.000162 -0.000162 0.002725 7 8 9 1 C -0.044222 0.372818 -0.041709 2 C 0.249932 -0.041709 0.372818 3 C 0.263302 0.006326 0.006326 4 H -0.042467 -0.000162 -0.000162 5 H -0.042515 -0.000162 -0.000162 6 O -0.040069 -0.034933 0.002725 7 O 8.165643 0.002725 -0.034933 8 H 0.002725 0.529374 0.000813 9 H -0.034933 0.000813 0.529374 Mulliken charges: 1 1 C 0.061559 2 C 0.061559 3 C 0.208273 4 H 0.146818 5 H 0.146764 6 O -0.477397 7 O -0.477396 8 H 0.164910 9 H 0.164910 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.226469 2 C 0.226468 3 C 0.501856 6 O -0.477397 7 O -0.477396 Electronic spatial extent (au): = 298.1004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5849 Y= 0.0000 Z= 0.0008 Tot= 0.5849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1249 YY= -30.9153 ZZ= -29.4399 XY= 0.0000 XZ= 0.0005 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7018 YY= -3.0886 ZZ= -1.6132 XY= 0.0000 XZ= 0.0005 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5826 YYY= -0.0001 ZZZ= -0.0022 XYY= 6.3306 XXY= 0.0001 XXZ= -0.0008 XZZ= -3.4844 YZZ= 0.0000 YYZ= 0.0010 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.5170 YYYY= -155.9852 ZZZZ= -33.6552 XXXY= 0.0001 XXXZ= 0.0046 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= -0.0031 ZZZY= 0.0002 XXYY= -47.2363 XXZZ= -36.6948 YYZZ= -32.2129 XXYZ= -0.0001 YYXZ= -0.0004 ZZXY= 0.0000 N-N= 1.773464703710D+02 E-N=-9.797045717103D+02 KE= 2.647843059933D+02 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RB3LYP|6-31G(d)|C3H4O2|MDE14|08-De c-2016|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ul trafine||Title Card Required||0,1|C,0.9830668885,0.6643382575,0.000053 6812|C,0.9831161472,-0.6642648043,0.0000779616|C,-1.1558152978,-0.0000 438752,0.0001069753|H,-1.7845364667,-0.0000584343,-0.9014382173|H,-1.7 837742805,-0.0000778047,0.9022087625|O,-0.3140902387,1.1569246398,-0.0 002468212|O,-0.314004194,-1.1569490129,-0.0002595508|H,1.7769437555,1. 3940212065,0.0001548441|H,1.7770476864,-1.3938881726,0.0001973646||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-267.1102186|RMSD=1.922e-009|RMSF=1 .531e-004|Dipole=0.2301225,0.0000086,0.0003106|Quadrupole=3.4956696,-2 .2963025,-1.1993671,0.0002218,0.0003975,-0.0000714|PG=C01 [X(C3H4O2)]| |@ MATERIAL COPIED FROM ONE SCHOLARLY BOOK WITHOUT CREDIT COMPRISES PLAGIARISM. MATERIAL COPIED FROM TWO SCHOLARLY BOOKS COMPRISES AN ESSAY. MATERIAL COPIED FROM THREE SCHOLARLY BOOKS COMPRISES A DISSERTATION. MATERIAL COPIED FROM FOUR SCHOLARLY BOOKS COMPRISES A FIFTH SCHOLARLY BOOK. -- C&EN, 25 FEB 1980 Job cpu time: 0 days 0 hours 0 minutes 53.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 08 14:46:14 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,8=2,9=2,10=2,18=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: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Exercise 2 - thursday\Reactants\dioxole_optb3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9830668885,0.6643382575,0.0000536812 C,0,0.9831161472,-0.6642648043,0.0000779616 C,0,-1.1558152978,-0.0000438752,0.0001069753 H,0,-1.7845364667,-0.0000584343,-0.9014382173 H,0,-1.7837742805,-0.0000778047,0.9022087625 O,0,-0.3140902387,1.1569246398,-0.0002468212 O,0,-0.314004194,-1.1569490129,-0.0002595508 H,0,1.7769437555,1.3940212065,0.0001548441 H,0,1.7770476864,-1.3938881726,0.0001973646 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3286 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3875 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0783 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.3875 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0783 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.0991 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.0991 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.4308 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.4308 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 110.796 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 132.5852 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 116.6188 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 110.7961 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 132.5851 calculate D2E/DX2 analytically ! ! A6 A(7,2,9) 116.6187 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 110.2668 calculate D2E/DX2 analytically ! ! A8 A(4,3,6) 109.6535 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 109.6538 calculate D2E/DX2 analytically ! ! A10 A(5,3,6) 109.6538 calculate D2E/DX2 analytically ! ! A11 A(5,3,7) 109.6533 calculate D2E/DX2 analytically ! ! A12 A(6,3,7) 107.922 calculate D2E/DX2 analytically ! ! A13 A(1,6,3) 105.2429 calculate D2E/DX2 analytically ! ! A14 A(2,7,3) 105.2429 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,7) 0.0024 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9948 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,7) -179.993 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0006 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,3) 0.0217 calculate D2E/DX2 analytically ! ! D6 D(8,1,6,3) -179.9821 calculate D2E/DX2 analytically ! ! D7 D(1,2,7,3) -0.0254 calculate D2E/DX2 analytically ! ! D8 D(9,2,7,3) 179.9809 calculate D2E/DX2 analytically ! ! D9 D(4,3,6,1) -119.4338 calculate D2E/DX2 analytically ! ! D10 D(5,3,6,1) 119.3599 calculate D2E/DX2 analytically ! ! D11 D(7,3,6,1) -0.0367 calculate D2E/DX2 analytically ! ! D12 D(4,3,7,2) 119.4349 calculate D2E/DX2 analytically ! ! D13 D(5,3,7,2) -119.3589 calculate D2E/DX2 analytically ! ! D14 D(6,3,7,2) 0.0381 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 0.983067 0.664338 0.000054 2 6 0 0.983116 -0.664265 0.000078 3 6 0 -1.155815 -0.000044 0.000107 4 1 0 -1.784536 -0.000058 -0.901438 5 1 0 -1.783774 -0.000078 0.902209 6 8 0 -0.314090 1.156925 -0.000247 7 8 0 -0.314004 -1.156949 -0.000260 8 1 0 1.776944 1.394021 0.000155 9 1 0 1.777048 -1.393888 0.000197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328603 0.000000 3 C 2.239692 2.239691 0.000000 4 H 2.985589 2.985599 1.099124 0.000000 5 H 2.985087 2.985074 1.099145 1.803647 0.000000 6 O 1.387537 2.235951 1.430761 2.076769 2.076789 7 O 2.235952 1.387537 1.430760 2.076772 2.076782 8 H 1.078275 2.206061 3.247229 3.929436 3.928858 9 H 2.206060 1.078275 3.247228 3.929452 3.928840 6 7 8 9 6 O 0.000000 7 O 2.313874 0.000000 8 H 2.104433 3.298411 0.000000 9 H 3.298409 2.104433 2.787909 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 0.987750 0.664296 0.000093 2 6 0 0.987742 -0.664307 0.000117 3 6 0 -1.151161 0.000006 0.000146 4 1 0 -1.779882 0.000019 -0.901399 5 1 0 -1.779120 -0.000001 0.902248 6 8 0 -0.309386 1.156938 -0.000207 7 8 0 -0.309399 -1.156935 -0.000220 8 1 0 1.781658 1.393945 0.000194 9 1 0 1.781642 -1.393964 0.000237 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8975183 8.5707541 4.4927803 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.3464703710 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.20D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Exercise 2 - thursday\Reactants\dioxole_optb3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=7023057. 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(RB3LYP) = -267.110218589 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 83 NOA= 19 NOB= 19 NVA= 64 NVB= 64 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. Keep R1 ints in memory in canonical form, NReq=6983111. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.05D-15 3.33D-09 XBig12= 4.62D+01 5.48D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.05D-15 3.33D-09 XBig12= 1.15D+01 8.96D-01. 27 vectors produced by pass 2 Test12= 4.05D-15 3.33D-09 XBig12= 8.60D-02 8.83D-02. 27 vectors produced by pass 3 Test12= 4.05D-15 3.33D-09 XBig12= 2.52D-04 4.78D-03. 27 vectors produced by pass 4 Test12= 4.05D-15 3.33D-09 XBig12= 4.76D-07 1.64D-04. 23 vectors produced by pass 5 Test12= 4.05D-15 3.33D-09 XBig12= 3.70D-10 3.87D-06. 3 vectors produced by pass 6 Test12= 4.05D-15 3.33D-09 XBig12= 2.76D-13 1.09D-07. 1 vectors produced by pass 7 Test12= 4.05D-15 3.33D-09 XBig12= 1.97D-16 3.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-14 Solved reduced A of dimension 162 with 30 vectors. Isotropic polarizability for W= 0.000000 33.29 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) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17672 -19.17672 -10.29318 -10.23437 -10.23346 Alpha occ. eigenvalues -- -1.10763 -1.01373 -0.77024 -0.64968 -0.61470 Alpha occ. eigenvalues -- -0.53874 -0.50186 -0.45166 -0.44338 -0.38921 Alpha occ. eigenvalues -- -0.35747 -0.35381 -0.34747 -0.19198 Alpha virt. eigenvalues -- 0.04242 0.11206 0.11862 0.12951 0.14385 Alpha virt. eigenvalues -- 0.16597 0.16702 0.19003 0.32781 0.39142 Alpha virt. eigenvalues -- 0.48386 0.51811 0.52615 0.54661 0.58589 Alpha virt. eigenvalues -- 0.60587 0.62259 0.67071 0.73050 0.81339 Alpha virt. eigenvalues -- 0.81348 0.82909 0.86855 0.89962 0.97004 Alpha virt. eigenvalues -- 1.00043 1.03209 1.05835 1.06479 1.13706 Alpha virt. eigenvalues -- 1.21242 1.34427 1.38943 1.40198 1.45634 Alpha virt. eigenvalues -- 1.51159 1.57588 1.69489 1.70470 1.89267 Alpha virt. eigenvalues -- 1.90806 1.93533 1.97312 1.98175 2.04103 Alpha virt. eigenvalues -- 2.18563 2.20268 2.21277 2.21968 2.36803 Alpha virt. eigenvalues -- 2.42629 2.54793 2.55006 2.67393 2.73093 Alpha virt. eigenvalues -- 2.73604 2.85794 2.90601 3.10439 3.92835 Alpha virt. eigenvalues -- 4.01696 4.14809 4.29424 4.34226 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.815479 0.635540 -0.059904 0.005250 0.005257 0.249932 2 C 0.635540 4.815480 -0.059904 0.005251 0.005256 -0.044222 3 C -0.059904 -0.059904 4.648230 0.362045 0.362004 0.263303 4 H 0.005250 0.005251 0.362045 0.638828 -0.072934 -0.042467 5 H 0.005257 0.005256 0.362004 -0.072934 0.639008 -0.042516 6 O 0.249932 -0.044222 0.263303 -0.042467 -0.042516 8.165643 7 O -0.044222 0.249932 0.263302 -0.042467 -0.042515 -0.040069 8 H 0.372818 -0.041709 0.006326 -0.000162 -0.000162 -0.034933 9 H -0.041709 0.372818 0.006326 -0.000162 -0.000162 0.002725 7 8 9 1 C -0.044222 0.372818 -0.041709 2 C 0.249932 -0.041709 0.372818 3 C 0.263302 0.006326 0.006326 4 H -0.042467 -0.000162 -0.000162 5 H -0.042515 -0.000162 -0.000162 6 O -0.040069 -0.034933 0.002725 7 O 8.165643 0.002725 -0.034933 8 H 0.002725 0.529374 0.000813 9 H -0.034933 0.000813 0.529374 Mulliken charges: 1 1 C 0.061559 2 C 0.061559 3 C 0.208273 4 H 0.146818 5 H 0.146764 6 O -0.477397 7 O -0.477397 8 H 0.164910 9 H 0.164910 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.226469 2 C 0.226468 3 C 0.501856 6 O -0.477397 7 O -0.477397 APT charges: 1 1 C 0.240976 2 C 0.240976 3 C 0.778160 4 H -0.080946 5 H -0.081062 6 O -0.631732 7 O -0.631732 8 H 0.082680 9 H 0.082679 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.323656 2 C 0.323655 3 C 0.616152 6 O -0.631732 7 O -0.631732 Electronic spatial extent (au): = 298.1004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5849 Y= 0.0000 Z= 0.0008 Tot= 0.5849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1249 YY= -30.9153 ZZ= -29.4399 XY= 0.0000 XZ= 0.0005 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7018 YY= -3.0886 ZZ= -1.6132 XY= 0.0000 XZ= 0.0005 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5826 YYY= -0.0001 ZZZ= -0.0022 XYY= 6.3306 XXY= 0.0001 XXZ= -0.0008 XZZ= -3.4844 YZZ= 0.0000 YYZ= 0.0010 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.5170 YYYY= -155.9852 ZZZZ= -33.6552 XXXY= 0.0001 XXXZ= 0.0046 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= -0.0031 ZZZY= 0.0002 XXYY= -47.2363 XXZZ= -36.6948 YYZZ= -32.2129 XXYZ= -0.0001 YYXZ= -0.0004 ZZXY= 0.0000 N-N= 1.773464703710D+02 E-N=-9.797045719442D+02 KE= 2.647843061229D+02 Exact polarizability: 40.348 0.000 37.587 0.000 0.000 21.920 Approx polarizability: 51.772 0.000 68.670 0.002 -0.001 30.047 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 --- -110.4690 -15.3696 -1.4254 -0.0016 -0.0015 -0.0011 Low frequencies --- 10.4073 514.6137 712.6048 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 5.2548491 3.9426048 24.0056461 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 -- -110.4552 514.6137 712.6048 Red. masses -- 2.7311 4.6903 1.1929 Frc consts -- 0.0196 0.7318 0.3569 IR Inten -- 9.3514 0.0000 55.1214 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.10 0.00 0.00 0.34 0.00 0.00 0.09 2 6 0.00 0.00 0.10 0.00 0.00 -0.34 0.00 0.00 0.09 3 6 0.00 0.00 0.19 0.00 0.00 0.00 0.00 0.00 -0.02 4 1 -0.40 0.00 0.48 0.00 -0.08 0.00 -0.02 0.00 -0.01 5 1 0.40 0.00 0.48 0.00 0.08 0.00 0.02 0.00 -0.01 6 8 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 -0.02 7 8 0.00 0.00 -0.19 0.00 0.00 0.19 0.00 0.00 -0.02 8 1 0.00 0.00 0.20 0.00 0.00 0.58 0.00 0.00 -0.70 9 1 0.00 0.00 0.20 0.00 0.00 -0.58 0.00 0.00 -0.70 4 5 6 A A A Frequencies -- 726.1062 777.3086 888.3124 Red. masses -- 8.1048 1.2511 9.0507 Frc consts -- 2.5176 0.4454 4.2079 IR Inten -- 3.7429 0.0000 9.2197 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.02 0.00 0.00 0.00 0.10 0.22 0.34 0.00 2 6 -0.17 -0.02 0.00 0.00 0.00 -0.10 -0.22 0.34 0.00 3 6 0.21 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 4 1 0.31 0.00 -0.02 0.00 0.01 0.00 0.00 0.05 0.00 5 1 0.31 0.00 0.02 0.00 -0.01 0.00 0.00 0.05 0.00 6 8 0.01 0.45 0.00 0.00 0.00 0.01 0.29 -0.16 0.00 7 8 0.01 -0.45 0.00 0.00 0.00 -0.01 -0.29 -0.16 0.00 8 1 0.18 -0.35 0.00 0.00 0.00 -0.70 0.28 0.31 0.00 9 1 0.18 0.35 0.00 0.00 0.00 0.70 -0.28 0.31 0.00 7 8 9 A A A Frequencies -- 943.4998 1014.5051 1018.8760 Red. masses -- 3.3714 5.5103 5.6541 Frc consts -- 1.7683 3.3414 3.4582 IR Inten -- 105.1355 11.5135 8.7414 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 0.00 0.35 0.04 0.00 -0.24 -0.01 0.00 2 6 0.06 0.04 0.00 -0.35 0.04 0.00 -0.24 0.01 0.00 3 6 0.00 0.31 0.00 0.00 0.20 0.00 0.49 0.00 0.00 4 1 0.00 0.40 0.00 0.00 -0.24 0.00 0.46 0.00 0.01 5 1 0.00 0.40 0.00 0.00 -0.24 0.00 0.46 0.00 -0.01 6 8 0.01 -0.20 0.00 -0.20 -0.08 0.00 -0.02 -0.16 0.00 7 8 -0.01 -0.20 0.00 0.20 -0.08 0.00 -0.02 0.16 0.00 8 1 -0.35 0.35 0.00 0.49 -0.12 0.00 -0.29 0.03 0.00 9 1 0.35 0.35 0.00 -0.49 -0.12 0.00 -0.29 -0.03 0.00 10 11 12 A A A Frequencies -- 1130.7463 1153.4006 1204.0801 Red. masses -- 1.7067 1.4907 1.0374 Frc consts -- 1.2857 1.1684 0.8861 IR Inten -- 34.9350 10.8208 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.07 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 0.10 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.08 0.00 0.00 0.00 0.00 0.19 0.00 0.00 0.00 4 1 0.07 0.00 0.01 0.65 0.00 -0.25 0.00 0.71 0.00 5 1 0.07 0.00 -0.01 -0.65 0.00 -0.25 0.00 -0.71 0.00 6 8 -0.09 0.05 0.00 0.00 0.00 -0.06 0.00 0.00 -0.03 7 8 -0.09 -0.05 0.00 0.00 0.00 -0.06 0.00 0.00 0.03 8 1 -0.36 0.58 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 9 1 -0.36 -0.58 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 13 14 15 A A A Frequencies -- 1212.9348 1312.9069 1471.5154 Red. masses -- 2.4571 1.2790 1.3740 Frc consts -- 2.1299 1.2989 1.7530 IR Inten -- 184.7012 2.1016 9.0084 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.01 0.00 0.08 -0.06 0.00 0.06 -0.04 0.00 2 6 -0.12 -0.01 0.00 -0.08 -0.06 0.00 -0.06 -0.04 0.00 3 6 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 4 1 -0.08 0.00 -0.02 0.00 -0.31 0.00 0.00 0.66 0.00 5 1 -0.08 0.00 0.02 0.00 -0.31 0.00 0.00 0.67 0.00 6 8 0.18 0.02 0.00 0.02 0.03 0.00 -0.05 0.02 0.00 7 8 0.18 -0.02 0.00 -0.02 0.03 0.00 0.05 0.02 0.00 8 1 -0.51 0.42 0.00 -0.41 0.47 0.00 -0.12 0.17 0.00 9 1 -0.51 -0.42 0.00 0.41 0.47 0.00 0.12 0.17 0.00 16 17 18 A A A Frequencies -- 1580.4851 1711.0001 3015.4280 Red. masses -- 1.1006 5.9099 1.0529 Frc consts -- 1.6198 10.1936 5.6408 IR Inten -- 9.6754 33.6410 103.5411 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.07 0.46 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.00 -0.07 -0.46 0.00 0.00 0.00 0.00 3 6 -0.09 0.00 0.00 -0.03 0.00 0.00 -0.06 0.00 0.00 4 1 0.57 0.00 -0.42 -0.03 0.00 -0.01 0.38 0.00 0.59 5 1 0.57 0.00 0.42 -0.03 0.00 0.01 0.38 0.00 -0.60 6 8 -0.01 -0.01 0.00 0.03 -0.04 0.00 0.00 0.00 0.00 7 8 -0.01 0.01 0.00 0.03 0.04 0.00 0.00 0.00 0.00 8 1 0.01 0.00 0.00 0.52 -0.04 0.00 0.01 0.00 0.00 9 1 0.01 0.00 0.00 0.52 0.04 0.00 0.01 0.00 0.00 19 20 21 A A A Frequencies -- 3051.9152 3302.3262 3327.8391 Red. masses -- 1.1202 1.0884 1.1131 Frc consts -- 6.1473 6.9933 7.2632 IR Inten -- 82.5838 1.6365 1.4177 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.04 0.00 -0.05 -0.05 0.00 2 6 0.00 0.00 0.00 -0.04 0.04 0.00 -0.05 0.05 0.00 3 6 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.40 0.00 0.58 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 -0.40 0.00 0.58 0.00 0.00 0.00 0.00 0.00 0.01 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.52 -0.48 0.00 0.51 0.48 0.00 9 1 0.00 0.00 0.00 0.52 -0.48 0.00 0.51 -0.48 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 8 and mass 15.99491 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 202.83647 210.56971 401.69808 X 0.00002 1.00000 -0.00005 Y 1.00000 -0.00002 0.00000 Z 0.00000 0.00005 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42701 0.41133 0.21562 Rotational constants (GHZ): 8.89752 8.57075 4.49278 1 imaginary frequencies ignored. Zero-point vibrational energy 179861.0 (Joules/Mol) 42.98780 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 740.41 1025.28 1044.70 1118.37 1278.08 (Kelvin) 1357.48 1459.64 1465.93 1626.89 1659.48 1732.40 1745.14 1888.98 2117.18 2273.96 2461.74 4338.52 4391.02 4751.30 4788.01 Zero-point correction= 0.068505 (Hartree/Particle) Thermal correction to Energy= 0.072115 Thermal correction to Enthalpy= 0.073059 Thermal correction to Gibbs Free Energy= 0.042086 Sum of electronic and zero-point Energies= -267.041713 Sum of electronic and thermal Energies= -267.038104 Sum of electronic and thermal Enthalpies= -267.037160 Sum of electronic and thermal Free Energies= -267.068132 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.253 12.339 65.187 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.354 Vibrational 43.475 6.377 2.093 Vibration 1 0.870 1.218 0.623 Q Log10(Q) Ln(Q) Total Bot 0.438202D-19 -19.358326 -44.574193 Total V=0 0.141877D+13 12.151913 27.980814 Vib (Bot) 0.389011D-31 -31.410038 -72.324286 Vib (Bot) 1 0.315207D+00 -0.501405 -1.154527 Vib (V=0) 0.125951D+01 0.100201 0.230721 Vib (V=0) 1 0.109106D+01 0.037850 0.087152 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.468886D+05 4.671067 10.755530 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098075 0.000019187 0.000003933 2 6 0.000098404 -0.000019518 -0.000001689 3 6 -0.000694969 0.000000027 0.000000318 4 1 0.000050118 -0.000000648 -0.000030682 5 1 0.000050291 0.000000911 0.000032792 6 8 0.000179954 -0.000162068 -0.000003968 7 8 0.000180604 0.000162189 -0.000000926 8 1 0.000018746 -0.000048246 0.000000539 9 1 0.000018776 0.000048166 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000694969 RMS 0.000153122 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000367166 RMS 0.000102425 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 --- -0.00139 0.01119 0.02165 0.03452 0.08517 Eigenvalues --- 0.09265 0.10397 0.10545 0.11525 0.12168 Eigenvalues --- 0.20550 0.26112 0.26610 0.29717 0.31850 Eigenvalues --- 0.34472 0.38261 0.38530 0.39284 0.42938 Eigenvalues --- 0.59312 Eigenvalue 1 is -1.39D-03 should be greater than 0.000000 Eigenvector: D11 D14 D13 D10 D9 1 -0.36933 0.36933 0.36919 -0.36919 -0.36914 D12 D7 D5 D6 D8 1 0.36913 -0.23243 0.23243 0.18189 -0.18189 Angle between quadratic step and forces= 46.33 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042812 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51070 -0.00014 0.00000 -0.00016 -0.00016 2.51054 R2 2.62206 0.00007 0.00000 -0.00003 -0.00003 2.62203 R3 2.03765 -0.00002 0.00000 -0.00006 -0.00006 2.03759 R4 2.62206 0.00007 0.00000 -0.00003 -0.00003 2.62203 R5 2.03764 -0.00002 0.00000 -0.00006 -0.00006 2.03759 R6 2.07704 0.00000 0.00000 -0.00012 -0.00012 2.07693 R7 2.07708 0.00000 0.00000 -0.00007 -0.00007 2.07702 R8 2.70375 0.00013 0.00000 0.00047 0.00047 2.70421 R9 2.70375 0.00013 0.00000 0.00047 0.00047 2.70421 A1 1.93376 -0.00006 0.00000 -0.00019 -0.00019 1.93357 A2 2.31405 -0.00002 0.00000 -0.00019 -0.00019 2.31386 A3 2.03538 0.00008 0.00000 0.00037 0.00037 2.03575 A4 1.93376 -0.00006 0.00000 -0.00019 -0.00019 1.93357 A5 2.31405 -0.00002 0.00000 -0.00019 -0.00019 2.31386 A6 2.03538 0.00008 0.00000 0.00037 0.00037 2.03575 A7 1.92452 0.00005 0.00000 0.00102 0.00102 1.92553 A8 1.91381 0.00008 0.00000 0.00003 0.00003 1.91384 A9 1.91382 0.00008 0.00000 0.00002 0.00002 1.91384 A10 1.91382 0.00008 0.00000 0.00002 0.00002 1.91384 A11 1.91381 0.00008 0.00000 0.00003 0.00003 1.91384 A12 1.88359 -0.00037 0.00000 -0.00117 -0.00117 1.88243 A13 1.83684 0.00024 0.00000 0.00077 0.00077 1.83761 A14 1.83684 0.00024 0.00000 0.00077 0.00077 1.83761 D1 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D2 3.14150 0.00000 0.00000 -0.00012 -0.00012 3.14138 D3 -3.14147 0.00000 0.00000 0.00009 0.00009 -3.14138 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 0.00038 0.00000 0.00000 0.00044 0.00044 0.00082 D6 -3.14128 0.00000 0.00000 0.00033 0.00033 -3.14095 D7 -0.00044 0.00000 0.00000 -0.00038 -0.00038 -0.00082 D8 3.14126 0.00000 0.00000 -0.00031 -0.00031 3.14095 D9 -2.08451 0.00008 0.00000 -0.00001 -0.00001 -2.08452 D10 2.08322 -0.00008 0.00000 -0.00130 -0.00130 2.08192 D11 -0.00064 0.00000 0.00000 -0.00066 -0.00066 -0.00130 D12 2.08453 -0.00008 0.00000 -0.00001 -0.00001 2.08452 D13 -2.08321 0.00008 0.00000 0.00128 0.00128 -2.08192 D14 0.00066 0.00000 0.00000 0.00064 0.00064 0.00130 Item Value Threshold Converged? Maximum Force 0.000367 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.001348 0.001800 YES RMS Displacement 0.000428 0.001200 YES Predicted change in Energy=-6.572226D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3286 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3875 -DE/DX = 0.0001 ! ! R3 R(1,8) 1.0783 -DE/DX = 0.0 ! ! R4 R(2,7) 1.3875 -DE/DX = 0.0001 ! ! R5 R(2,9) 1.0783 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0991 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0991 -DE/DX = 0.0 ! ! R8 R(3,6) 1.4308 -DE/DX = 0.0001 ! ! R9 R(3,7) 1.4308 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 110.796 -DE/DX = -0.0001 ! ! A2 A(2,1,8) 132.5852 -DE/DX = 0.0 ! ! A3 A(6,1,8) 116.6188 -DE/DX = 0.0001 ! ! A4 A(1,2,7) 110.7961 -DE/DX = -0.0001 ! ! A5 A(1,2,9) 132.5851 -DE/DX = 0.0 ! ! A6 A(7,2,9) 116.6187 -DE/DX = 0.0001 ! ! A7 A(4,3,5) 110.2668 -DE/DX = 0.0001 ! ! A8 A(4,3,6) 109.6535 -DE/DX = 0.0001 ! ! A9 A(4,3,7) 109.6538 -DE/DX = 0.0001 ! ! A10 A(5,3,6) 109.6538 -DE/DX = 0.0001 ! ! A11 A(5,3,7) 109.6533 -DE/DX = 0.0001 ! ! A12 A(6,3,7) 107.922 -DE/DX = -0.0004 ! ! A13 A(1,6,3) 105.2429 -DE/DX = 0.0002 ! ! A14 A(2,7,3) 105.2429 -DE/DX = 0.0002 ! ! D1 D(6,1,2,7) 0.0024 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9948 -DE/DX = 0.0 ! ! D3 D(8,1,2,7) -179.993 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0006 -DE/DX = 0.0 ! ! D5 D(2,1,6,3) 0.0217 -DE/DX = 0.0 ! ! D6 D(8,1,6,3) -179.9821 -DE/DX = 0.0 ! ! D7 D(1,2,7,3) -0.0254 -DE/DX = 0.0 ! ! D8 D(9,2,7,3) 179.9809 -DE/DX = 0.0 ! ! D9 D(4,3,6,1) -119.4338 -DE/DX = 0.0001 ! ! D10 D(5,3,6,1) 119.3599 -DE/DX = -0.0001 ! ! D11 D(7,3,6,1) -0.0367 -DE/DX = 0.0 ! ! D12 D(4,3,7,2) 119.4349 -DE/DX = -0.0001 ! ! D13 D(5,3,7,2) -119.3589 -DE/DX = 0.0001 ! ! D14 D(6,3,7,2) 0.0381 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RB3LYP|6-31G(d)|C3H4O2|MDE14|08-De c-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq||Title Card Required||0,1|C,0.9830668885,0.6643382575,0.00005 36812|C,0.9831161472,-0.6642648043,0.0000779616|C,-1.1558152978,-0.000 0438752,0.0001069753|H,-1.7845364667,-0.0000584343,-0.9014382173|H,-1. 7837742805,-0.0000778047,0.9022087625|O,-0.3140902387,1.1569246398,-0. 0002468212|O,-0.314004194,-1.1569490129,-0.0002595508|H,1.7769437555,1 .3940212065,0.0001548441|H,1.7770476864,-1.3938881726,0.0001973646||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-267.1102186|RMSD=1.754e-009|RMSF= 1.531e-004|ZeroPoint=0.0685054|Thermal=0.0721146|Dipole=0.2301225,0.00 00093,0.0003106|DipoleDeriv=0.5833532,-0.3735936,0.0001567,-0.3317862, 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 08 14:47:06 2016.