Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7956. 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 22-Nov-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise2\O_ring_63 1Gd.chk Default route: MaxDisk=10GB -------------------------------------------------------------- # opt 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 1.18347 -0.00001 0.00004 C -1.00547 0.67276 -0.00001 C -1.00548 -0.67275 0.00003 H 1.76039 -0.00002 0.93361 H -1.73871 1.44956 -0.00001 H -1.73872 -1.44954 0.00009 H 1.76053 0.00001 -0.93346 O 0.30758 -1.16657 -0.00005 O 0.30759 1.16657 -0.00002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0975 estimate D2E/DX2 ! ! R2 R(1,7) 1.0975 estimate D2E/DX2 ! ! R3 R(1,8) 1.4588 estimate D2E/DX2 ! ! R4 R(1,9) 1.4588 estimate D2E/DX2 ! ! R5 R(2,3) 1.3455 estimate D2E/DX2 ! ! R6 R(2,5) 1.0682 estimate D2E/DX2 ! ! R7 R(2,9) 1.4029 estimate D2E/DX2 ! ! R8 R(3,6) 1.0682 estimate D2E/DX2 ! ! R9 R(3,8) 1.4029 estimate D2E/DX2 ! ! A1 A(4,1,7) 116.5615 estimate D2E/DX2 ! ! A2 A(4,1,8) 108.4014 estimate D2E/DX2 ! ! A3 A(4,1,9) 108.4017 estimate D2E/DX2 ! ! A4 A(7,1,8) 108.4016 estimate D2E/DX2 ! ! A5 A(7,1,9) 108.4012 estimate D2E/DX2 ! ! A6 A(8,1,9) 106.2005 estimate D2E/DX2 ! ! A7 A(3,2,5) 136.6522 estimate D2E/DX2 ! ! A8 A(3,2,9) 110.6102 estimate D2E/DX2 ! ! A9 A(5,2,9) 112.7376 estimate D2E/DX2 ! ! A10 A(2,3,6) 136.6523 estimate D2E/DX2 ! ! A11 A(2,3,8) 110.6102 estimate D2E/DX2 ! ! A12 A(6,3,8) 112.7374 estimate D2E/DX2 ! ! A13 A(1,8,3) 106.2895 estimate D2E/DX2 ! ! A14 A(1,9,2) 106.2895 estimate D2E/DX2 ! ! D1 D(4,1,8,3) 116.2947 estimate D2E/DX2 ! ! D2 D(7,1,8,3) -116.3087 estimate D2E/DX2 ! ! D3 D(9,1,8,3) -0.0072 estimate D2E/DX2 ! ! D4 D(4,1,9,2) -116.2969 estimate D2E/DX2 ! ! D5 D(7,1,9,2) 116.3065 estimate D2E/DX2 ! ! D6 D(8,1,9,2) 0.0048 estimate D2E/DX2 ! ! D7 D(5,2,3,6) -0.0009 estimate D2E/DX2 ! ! D8 D(5,2,3,8) 179.9984 estimate D2E/DX2 ! ! D9 D(9,2,3,6) 179.9965 estimate D2E/DX2 ! ! D10 D(9,2,3,8) -0.0043 estimate D2E/DX2 ! ! D11 D(3,2,9,1) -0.0005 estimate D2E/DX2 ! ! D12 D(5,2,9,1) 179.9975 estimate D2E/DX2 ! ! D13 D(2,3,8,1) 0.0072 estimate D2E/DX2 ! ! D14 D(6,3,8,1) -179.9934 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 1.183467 -0.000005 0.000035 2 6 0 -1.005474 0.672758 -0.000012 3 6 0 -1.005480 -0.672749 0.000025 4 1 0 1.760393 -0.000024 0.933613 5 1 0 -1.738709 1.449555 -0.000005 6 1 0 -1.738720 -1.449542 0.000086 7 1 0 1.760534 0.000011 -0.933458 8 8 0 0.307584 -1.166572 -0.000050 9 8 0 0.307594 1.166569 -0.000016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289994 0.000000 3 C 2.289994 1.345507 0.000000 4 H 1.097457 2.995716 2.995697 0.000000 5 H 3.261953 1.068198 2.245395 3.900851 0.000000 6 H 3.261953 2.245397 1.068199 3.900816 2.899097 7 H 1.097459 2.995782 2.995802 1.867071 3.900925 8 O 1.458784 2.259924 1.402854 2.084038 3.321360 9 O 1.458783 1.402853 2.259923 2.084041 2.065778 6 7 8 9 6 H 0.000000 7 H 3.900960 0.000000 8 O 2.065776 2.084042 0.000000 9 O 3.321361 2.084036 2.333141 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 -1.183467 0.000001 0.000035 2 6 0 1.005476 -0.672755 -0.000012 3 6 0 1.005478 0.672752 0.000025 4 1 0 -1.760393 0.000018 0.933613 5 1 0 1.738714 -1.449549 -0.000005 6 1 0 1.738715 1.449548 0.000086 7 1 0 -1.760534 -0.000017 -0.933458 8 8 0 -0.307588 1.166571 -0.000050 9 8 0 -0.307590 -1.166570 -0.000016 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6843152 8.3687608 4.3919277 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 175.3551150020 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) = -267.106617053 A.U. after 12 cycles NFock= 12 Conv=0.85D-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 -- -19.17357 -19.17357 -10.29572 -10.23686 -10.23606 Alpha occ. eigenvalues -- -1.09070 -1.00136 -0.76509 -0.64610 -0.61211 Alpha occ. eigenvalues -- -0.53386 -0.50163 -0.44689 -0.43641 -0.38893 Alpha occ. eigenvalues -- -0.35569 -0.34928 -0.34074 -0.19195 Alpha virt. eigenvalues -- 0.03772 0.10287 0.11410 0.12130 0.14657 Alpha virt. eigenvalues -- 0.15800 0.16654 0.17931 0.32458 0.38309 Alpha virt. eigenvalues -- 0.48024 0.51543 0.52302 0.53606 0.58367 Alpha virt. eigenvalues -- 0.59649 0.62280 0.68299 0.73426 0.81363 Alpha virt. eigenvalues -- 0.82013 0.83621 0.87429 0.89745 0.96953 Alpha virt. eigenvalues -- 0.99008 1.02681 1.05123 1.06937 1.14509 Alpha virt. eigenvalues -- 1.20202 1.36132 1.39303 1.41136 1.45098 Alpha virt. eigenvalues -- 1.53346 1.57867 1.67373 1.71422 1.86932 Alpha virt. eigenvalues -- 1.90648 1.90914 1.93907 1.99425 2.03645 Alpha virt. eigenvalues -- 2.17795 2.17852 2.18701 2.21497 2.34545 Alpha virt. eigenvalues -- 2.38388 2.52196 2.52887 2.67730 2.70606 Alpha virt. eigenvalues -- 2.73196 2.82448 2.87610 3.08714 3.91606 Alpha virt. eigenvalues -- 3.97639 4.13508 4.29657 4.34976 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.663803 -0.055745 -0.055745 0.360183 0.006292 0.006292 2 C -0.055745 4.821786 0.621779 0.005028 0.373819 -0.039771 3 C -0.055745 0.621779 4.821786 0.005027 -0.039771 0.373819 4 H 0.360183 0.005028 0.005027 0.617694 -0.000176 -0.000176 5 H 0.006292 0.373819 -0.039771 -0.000176 0.528732 0.000583 6 H 0.006292 -0.039771 0.373819 -0.000176 0.000583 0.528732 7 H 0.360190 0.005026 0.005027 -0.060973 -0.000177 -0.000177 8 O 0.253337 -0.041507 0.246123 -0.041541 0.002624 -0.037285 9 O 0.253337 0.246123 -0.041507 -0.041542 -0.037285 0.002624 7 8 9 1 C 0.360190 0.253337 0.253337 2 C 0.005026 -0.041507 0.246123 3 C 0.005027 0.246123 -0.041507 4 H -0.060973 -0.041541 -0.041542 5 H -0.000177 0.002624 -0.037285 6 H -0.000177 -0.037285 0.002624 7 H 0.617668 -0.041535 -0.041534 8 O -0.041535 8.188072 -0.038958 9 O -0.041534 -0.038958 8.188072 Mulliken charges: 1 1 C 0.208056 2 C 0.063461 3 C 0.063461 4 H 0.156477 5 H 0.165359 6 H 0.165359 7 H 0.156484 8 O -0.489329 9 O -0.489329 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.521018 2 C 0.228820 3 C 0.228820 8 O -0.489329 9 O -0.489329 Electronic spatial extent (au): = 302.7842 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4463 Y= 0.0000 Z= 0.0002 Tot= 0.4463 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0968 YY= -30.8925 ZZ= -29.3156 XY= 0.0000 XZ= 0.0001 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6715 YY= -3.1242 ZZ= -1.5473 XY= 0.0000 XZ= 0.0001 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.4845 YYY= 0.0000 ZZZ= -0.0001 XYY= 6.8228 XXY= 0.0000 XXZ= 0.0000 XZZ= -3.9345 YZZ= 0.0000 YYZ= 0.0002 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.3889 YYYY= -158.7116 ZZZZ= -33.6611 XXXY= 0.0000 XXXZ= 0.0015 YYYX= 0.0000 YYYZ= 0.0003 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -47.7140 XXZZ= -36.4896 YYZZ= -32.9657 XXYZ= 0.0004 YYXZ= 0.0002 ZZXY= 0.0000 N-N= 1.753551150020D+02 E-N=-9.757143055454D+02 KE= 2.646226311080D+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 -0.035006042 0.000000156 -0.000005441 2 6 0.019746969 -0.017851850 0.000005637 3 6 0.019747246 0.017850951 -0.000004026 4 1 0.005557137 0.000000868 -0.005679321 5 1 -0.010016113 0.000596553 0.000000660 6 1 -0.010016053 -0.000595985 -0.000001485 7 1 0.005554829 -0.000001145 0.005683090 8 8 0.002216161 0.012544565 0.000003765 9 8 0.002215868 -0.012544113 -0.000002878 ------------------------------------------------------------------- Cartesian Forces: Max 0.035006042 RMS 0.011046789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020402793 RMS 0.006521860 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 --- 0.01061 0.02021 0.02411 0.02642 0.07759 Eigenvalues --- 0.10080 0.11296 0.11670 0.16000 0.16000 Eigenvalues --- 0.22530 0.23578 0.33965 0.33965 0.35157 Eigenvalues --- 0.36237 0.37459 0.37459 0.42881 0.44654 Eigenvalues --- 0.53527 RFO step: Lambda=-5.43817355D-03 EMin= 1.06124858D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02512061 RMS(Int)= 0.00068391 Iteration 2 RMS(Cart)= 0.00064387 RMS(Int)= 0.00023801 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00023801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07389 -0.00191 0.00000 -0.00553 -0.00553 2.06836 R2 2.07390 -0.00191 0.00000 -0.00554 -0.00554 2.06835 R3 2.75670 -0.01469 0.00000 -0.03880 -0.03866 2.71804 R4 2.75670 -0.01469 0.00000 -0.03880 -0.03866 2.71804 R5 2.54264 -0.02040 0.00000 -0.03626 -0.03643 2.50621 R6 2.01860 0.00731 0.00000 0.01923 0.01923 2.03783 R7 2.65101 -0.01022 0.00000 -0.02243 -0.02249 2.62851 R8 2.01860 0.00731 0.00000 0.01923 0.01923 2.03783 R9 2.65101 -0.01022 0.00000 -0.02243 -0.02249 2.62852 A1 2.03438 -0.00764 0.00000 -0.07559 -0.07557 1.95881 A2 1.89196 0.00104 0.00000 0.01411 0.01353 1.90550 A3 1.89197 0.00103 0.00000 0.01410 0.01352 1.90549 A4 1.89197 0.00103 0.00000 0.01410 0.01352 1.90548 A5 1.89196 0.00104 0.00000 0.01411 0.01354 1.90550 A6 1.85355 0.00460 0.00000 0.02817 0.02794 1.88149 A7 2.38503 -0.00812 0.00000 -0.04563 -0.04556 2.33947 A8 1.93051 0.00236 0.00000 0.00738 0.00725 1.93776 A9 1.96764 0.00576 0.00000 0.03825 0.03831 2.00596 A10 2.38503 -0.00812 0.00000 -0.04563 -0.04556 2.33947 A11 1.93051 0.00236 0.00000 0.00738 0.00725 1.93776 A12 1.96764 0.00576 0.00000 0.03825 0.03832 2.00596 A13 1.85510 -0.00466 0.00000 -0.02146 -0.02122 1.83388 A14 1.85510 -0.00466 0.00000 -0.02146 -0.02122 1.83388 D1 2.02973 0.00408 0.00000 0.03779 0.03813 2.06786 D2 -2.02997 -0.00408 0.00000 -0.03776 -0.03810 -2.06807 D3 -0.00013 0.00000 0.00000 0.00002 0.00002 -0.00010 D4 -2.02976 -0.00408 0.00000 -0.03774 -0.03808 -2.06785 D5 2.02993 0.00408 0.00000 0.03780 0.03815 2.06808 D6 0.00008 0.00000 0.00000 0.00004 0.00004 0.00012 D7 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D8 3.14156 0.00000 0.00000 0.00002 0.00002 3.14159 D9 3.14153 0.00000 0.00000 0.00007 0.00007 -3.14158 D10 -0.00007 0.00000 0.00000 0.00011 0.00011 0.00003 D11 -0.00001 0.00000 0.00000 -0.00009 -0.00009 -0.00010 D12 3.14155 0.00000 0.00000 -0.00002 -0.00002 3.14153 D13 0.00013 0.00000 0.00000 -0.00008 -0.00008 0.00005 D14 -3.14148 0.00000 0.00000 -0.00006 -0.00005 -3.14153 Item Value Threshold Converged? Maximum Force 0.020403 0.000450 NO RMS Force 0.006522 0.000300 NO Maximum Displacement 0.069482 0.001800 NO RMS Displacement 0.025474 0.001200 NO Predicted change in Energy=-2.801648D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.159903 -0.000004 0.000031 2 6 0 -0.985879 0.663118 0.000017 3 6 0 -0.985884 -0.663109 0.000011 4 1 0 1.770050 0.000012 0.908718 5 1 0 -1.761050 1.412787 0.000031 6 1 0 -1.761060 -1.412773 0.000041 7 1 0 1.770187 -0.000026 -0.908561 8 8 0 0.312456 -1.162165 -0.000019 9 8 0 0.312465 1.162163 -0.000051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.245910 0.000000 3 C 2.245910 1.326227 0.000000 4 H 1.094528 2.976674 2.976685 0.000000 5 H 3.244679 1.078376 2.215903 3.910283 0.000000 6 H 3.244679 2.215904 1.078376 3.910294 2.825561 7 H 1.094525 2.976772 2.976762 1.817279 3.910398 8 O 1.438327 2.239940 1.390950 2.073895 3.306025 9 O 1.438327 1.390950 2.239939 2.073888 2.088606 6 7 8 9 6 H 0.000000 7 H 3.910386 0.000000 8 O 2.088606 2.073884 0.000000 9 O 3.306025 2.073892 2.324328 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 -1.156052 -0.000001 0.000030 2 6 0 0.989733 -0.663113 0.000016 3 6 0 0.989732 0.663114 0.000011 4 1 0 -1.766199 -0.000020 0.908717 5 1 0 1.764907 -1.412779 0.000031 6 1 0 1.764905 1.412781 0.000040 7 1 0 -1.766336 0.000018 -0.908561 8 8 0 -0.308610 1.162164 -0.000020 9 8 0 -0.308609 -1.162164 -0.000051 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8936351 8.5013608 4.4746262 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 177.0007823149 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: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise2\O_ring_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000001 -0.000001 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) = -267.109879645 A.U. after 11 cycles NFock= 11 Conv=0.31D-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 -0.008779231 -0.000000014 -0.000001291 2 6 0.002453515 0.006071363 -0.000002057 3 6 0.002453728 -0.006071514 0.000002853 4 1 0.003258130 -0.000000843 0.000231737 5 1 -0.002023106 -0.002189674 -0.000000150 6 1 -0.002023183 0.002189744 -0.000000107 7 1 0.003258359 0.000000885 -0.000230683 8 8 0.000700850 0.005550604 -0.000000996 9 8 0.000700937 -0.005550551 0.000000695 ------------------------------------------------------------------- Cartesian Forces: Max 0.008779231 RMS 0.003130232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003627835 RMS 0.001559030 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= -3.26D-03 DEPred=-2.80D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 5.0454D-01 4.9529D-01 Trust test= 1.16D+00 RLast= 1.65D-01 DXMaxT set to 4.95D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01056 0.02036 0.02376 0.02620 0.07373 Eigenvalues --- 0.08603 0.11607 0.11961 0.14045 0.16000 Eigenvalues --- 0.22521 0.24584 0.33155 0.33965 0.34716 Eigenvalues --- 0.36258 0.37459 0.38042 0.42862 0.44623 Eigenvalues --- 0.56896 RFO step: Lambda=-3.95239832D-04 EMin= 1.05615347D-02 Quartic linear search produced a step of 0.22358. Iteration 1 RMS(Cart)= 0.01308601 RMS(Int)= 0.00016175 Iteration 2 RMS(Cart)= 0.00014487 RMS(Int)= 0.00006744 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06836 0.00201 -0.00124 0.00812 0.00688 2.07524 R2 2.06835 0.00201 -0.00124 0.00812 0.00688 2.07523 R3 2.71804 -0.00296 -0.00864 -0.00444 -0.01304 2.70500 R4 2.71804 -0.00296 -0.00864 -0.00444 -0.01304 2.70500 R5 2.50621 0.00117 -0.00815 0.00900 0.00080 2.50701 R6 2.03783 -0.00007 0.00430 -0.00330 0.00100 2.03884 R7 2.62851 -0.00138 -0.00503 0.00016 -0.00488 2.62363 R8 2.03783 -0.00007 0.00430 -0.00330 0.00100 2.03884 R9 2.62852 -0.00138 -0.00503 0.00016 -0.00488 2.62363 A1 1.95881 -0.00256 -0.01690 -0.01634 -0.03320 1.92561 A2 1.90550 0.00079 0.00303 0.00593 0.00880 1.91430 A3 1.90549 0.00079 0.00302 0.00595 0.00882 1.91430 A4 1.90548 0.00079 0.00302 0.00596 0.00882 1.91430 A5 1.90550 0.00079 0.00303 0.00594 0.00880 1.91430 A6 1.88149 -0.00052 0.00625 -0.00719 -0.00101 1.88048 A7 2.33947 -0.00245 -0.01019 -0.01320 -0.02337 2.31610 A8 1.93776 -0.00118 0.00162 -0.00567 -0.00408 1.93368 A9 2.00596 0.00363 0.00857 0.01886 0.02745 2.03340 A10 2.33947 -0.00245 -0.01019 -0.01320 -0.02337 2.31610 A11 1.93776 -0.00118 0.00162 -0.00567 -0.00408 1.93368 A12 2.00596 0.00363 0.00857 0.01886 0.02745 2.03340 A13 1.83388 0.00144 -0.00474 0.00926 0.00459 1.83847 A14 1.83388 0.00144 -0.00474 0.00926 0.00459 1.83847 D1 2.06786 0.00108 0.00853 0.00626 0.01489 2.08275 D2 -2.06807 -0.00108 -0.00852 -0.00634 -0.01496 -2.08302 D3 -0.00010 0.00000 0.00001 -0.00004 -0.00004 -0.00014 D4 -2.06785 -0.00108 -0.00851 -0.00630 -0.01492 -2.08277 D5 2.06808 0.00108 0.00853 0.00630 0.01493 2.08300 D6 0.00012 0.00000 0.00001 -0.00001 0.00000 0.00012 D7 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D8 3.14159 0.00000 0.00000 -0.00004 -0.00003 3.14155 D9 -3.14158 0.00000 0.00002 -0.00003 -0.00001 3.14159 D10 0.00003 0.00000 0.00002 -0.00010 -0.00007 -0.00004 D11 -0.00010 0.00000 -0.00002 0.00007 0.00005 -0.00005 D12 3.14153 0.00000 0.00000 0.00002 0.00002 3.14155 D13 0.00005 0.00000 -0.00002 0.00008 0.00007 0.00011 D14 -3.14153 0.00000 -0.00001 0.00003 0.00002 -3.14151 Item Value Threshold Converged? Maximum Force 0.003628 0.000450 NO RMS Force 0.001559 0.000300 NO Maximum Displacement 0.033534 0.001800 NO RMS Displacement 0.013098 0.001200 NO Predicted change in Energy=-3.261177D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.157546 -0.000005 0.000027 2 6 0 -0.984365 0.663329 0.000004 3 6 0 -0.984370 -0.663321 0.000031 4 1 0 1.784765 -0.000013 0.901453 5 1 0 -1.777230 1.395042 0.000010 6 1 0 -1.777241 -1.395028 0.000068 7 1 0 1.784917 0.000000 -0.901288 8 8 0 0.313579 -1.156160 -0.000047 9 8 0 0.313588 1.156158 -0.000040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.242274 0.000000 3 C 2.242274 1.326650 0.000000 4 H 1.098168 2.986757 2.986746 0.000000 5 H 3.249471 1.078907 2.205785 3.930215 0.000000 6 H 3.249471 2.205785 1.078906 3.930197 2.790070 7 H 1.098164 2.986847 2.986858 1.802742 3.930314 8 O 1.431425 2.234994 1.388367 2.076961 3.298502 9 O 1.431425 1.388366 2.234994 2.076965 2.104420 6 7 8 9 6 H 0.000000 7 H 3.930332 0.000000 8 O 2.104421 2.076963 0.000000 9 O 3.298502 2.076959 2.312318 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 -1.153193 0.000000 0.000029 2 6 0 0.988720 -0.663325 0.000006 3 6 0 0.988721 0.663325 0.000033 4 1 0 -1.780412 0.000007 0.901456 5 1 0 1.781588 -1.395036 0.000012 6 1 0 1.781589 1.395035 0.000070 7 1 0 -1.780564 -0.000006 -0.901286 8 8 0 -0.309230 1.156159 -0.000045 9 8 0 -0.309231 -1.156159 -0.000038 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8812274 8.5830142 4.4918516 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 177.3268623843 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: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise2\O_ring_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000001 0.000000 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) = -267.110210883 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 -0.001531406 0.000000015 0.000000187 2 6 0.000317671 0.002694423 0.000002776 3 6 0.000317782 -0.002694413 -0.000002354 4 1 0.000262581 0.000000666 0.000497711 5 1 0.000240994 -0.000457745 0.000000612 6 1 0.000240979 0.000457741 -0.000000593 7 1 0.000262611 -0.000000690 -0.000497359 8 8 -0.000055616 0.000039680 0.000001196 9 8 -0.000055597 -0.000039677 -0.000002175 ------------------------------------------------------------------- Cartesian Forces: Max 0.002694423 RMS 0.000822022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002011826 RMS 0.000439917 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= -3.31D-04 DEPred=-3.26D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 7.39D-02 DXNew= 8.3298D-01 2.2176D-01 Trust test= 1.02D+00 RLast= 7.39D-02 DXMaxT set to 4.95D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01055 0.02034 0.02357 0.02607 0.07286 Eigenvalues --- 0.08691 0.11652 0.12009 0.13556 0.16000 Eigenvalues --- 0.22526 0.25287 0.32178 0.33965 0.34729 Eigenvalues --- 0.36247 0.37459 0.38130 0.42842 0.44255 Eigenvalues --- 0.58417 RFO step: Lambda=-1.72048876D-05 EMin= 1.05523843D-02 Quartic linear search produced a step of 0.04706. Iteration 1 RMS(Cart)= 0.00114603 RMS(Int)= 0.00000177 Iteration 2 RMS(Cart)= 0.00000128 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 2.07524 0.00056 0.00032 0.00150 0.00183 2.07707 R2 2.07523 0.00056 0.00032 0.00150 0.00183 2.07706 R3 2.70500 -0.00015 -0.00061 -0.00064 -0.00125 2.70375 R4 2.70500 -0.00015 -0.00061 -0.00064 -0.00125 2.70375 R5 2.50701 0.00201 0.00004 0.00366 0.00369 2.51070 R6 2.03884 -0.00049 0.00005 -0.00124 -0.00119 2.03765 R7 2.62363 -0.00060 -0.00023 -0.00134 -0.00157 2.62206 R8 2.03884 -0.00049 0.00005 -0.00124 -0.00119 2.03765 R9 2.62363 -0.00060 -0.00023 -0.00134 -0.00157 2.62206 A1 1.92561 0.00008 -0.00156 0.00047 -0.00109 1.92451 A2 1.91430 -0.00022 0.00041 -0.00089 -0.00048 1.91382 A3 1.91430 -0.00022 0.00041 -0.00090 -0.00049 1.91381 A4 1.91430 -0.00022 0.00042 -0.00091 -0.00049 1.91381 A5 1.91430 -0.00022 0.00041 -0.00089 -0.00048 1.91382 A6 1.88048 0.00082 -0.00005 0.00317 0.00313 1.88360 A7 2.31610 -0.00012 -0.00110 -0.00097 -0.00206 2.31404 A8 1.93368 -0.00011 -0.00019 0.00027 0.00008 1.93376 A9 2.03340 0.00023 0.00129 0.00069 0.00199 2.03539 A10 2.31610 -0.00012 -0.00110 -0.00097 -0.00206 2.31404 A11 1.93368 -0.00011 -0.00019 0.00027 0.00008 1.93376 A12 2.03340 0.00023 0.00129 0.00069 0.00199 2.03539 A13 1.83847 -0.00030 0.00022 -0.00186 -0.00164 1.83683 A14 1.83847 -0.00030 0.00022 -0.00186 -0.00164 1.83683 D1 2.08275 0.00009 0.00070 0.00029 0.00099 2.08374 D2 -2.08302 -0.00009 -0.00070 -0.00028 -0.00098 -2.08401 D3 -0.00014 0.00000 0.00000 0.00001 0.00001 -0.00013 D4 -2.08277 -0.00009 -0.00070 -0.00025 -0.00095 -2.08372 D5 2.08300 0.00009 0.00070 0.00032 0.00102 2.08403 D6 0.00012 0.00000 0.00000 0.00004 0.00004 0.00016 D7 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D8 3.14155 0.00000 0.00000 0.00003 0.00003 3.14158 D9 3.14159 0.00000 0.00000 0.00004 0.00004 -3.14156 D10 -0.00004 0.00000 0.00000 0.00009 0.00008 0.00004 D11 -0.00005 0.00000 0.00000 -0.00008 -0.00008 -0.00012 D12 3.14155 0.00000 0.00000 -0.00003 -0.00003 3.14151 D13 0.00011 0.00000 0.00000 -0.00006 -0.00005 0.00006 D14 -3.14151 0.00000 0.00000 -0.00002 -0.00002 -3.14153 Item Value Threshold Converged? Maximum Force 0.002012 0.000450 NO RMS Force 0.000440 0.000300 NO Maximum Displacement 0.003455 0.001800 NO RMS Displacement 0.001146 0.001200 YES Predicted change in Energy=-9.282286D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.155718 -0.000005 0.000026 2 6 0 -0.983179 0.664307 0.000022 3 6 0 -0.983184 -0.664299 0.000016 4 1 0 1.783976 0.000013 0.901908 5 1 0 -1.777089 1.393955 0.000045 6 1 0 -1.777100 -1.393941 0.000043 7 1 0 1.784142 -0.000027 -0.901734 8 8 0 0.313948 -1.156944 -0.000032 9 8 0 0.313957 1.156941 -0.000074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.239684 0.000000 3 C 2.239684 1.328605 0.000000 4 H 1.099136 2.985268 2.985279 0.000000 5 H 3.247226 1.078277 2.206059 3.929073 0.000000 6 H 3.247226 2.206059 1.078277 3.929088 2.787896 7 H 1.099131 2.985393 2.985382 1.803642 3.929219 8 O 1.430763 2.235954 1.387534 2.076783 3.298412 9 O 1.430763 1.387534 2.235954 2.076778 2.104436 6 7 8 9 6 H 0.000000 7 H 3.929204 0.000000 8 O 2.104436 2.076774 0.000000 9 O 3.298412 2.076779 2.313885 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 -1.151157 0.000000 0.000031 2 6 0 0.987742 -0.664302 0.000028 3 6 0 0.987742 0.664303 0.000021 4 1 0 -1.779415 -0.000021 0.901913 5 1 0 1.781656 -1.393947 0.000050 6 1 0 1.781655 1.393948 0.000049 7 1 0 -1.779582 0.000020 -0.901729 8 8 0 -0.309392 1.156942 -0.000027 9 8 0 -0.309392 -1.156943 -0.000069 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8975669 8.5706957 4.4927757 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 177.3464213913 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: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise2\O_ring_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000001 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) = -267.110218579 A.U. after 8 cycles NFock= 8 Conv=0.22D-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 0.000697100 0.000000015 -0.000000068 2 6 -0.000101936 0.000017220 -0.000002523 3 6 -0.000101916 -0.000017231 0.000002994 4 1 -0.000050238 -0.000000681 0.000032909 5 1 -0.000017544 -0.000048474 -0.000000313 6 1 -0.000017554 0.000048466 0.000000380 7 1 -0.000050116 0.000000688 -0.000032411 8 8 -0.000178919 0.000164743 -0.000001953 9 8 -0.000178876 -0.000164746 0.000000985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000697100 RMS 0.000153733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000369851 RMS 0.000103214 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= -7.70D-06 DEPred=-9.28D-06 R= 8.29D-01 TightC=F SS= 1.41D+00 RLast= 8.30D-03 DXNew= 8.3298D-01 2.4899D-02 Trust test= 8.29D-01 RLast= 8.30D-03 DXMaxT set to 4.95D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01055 0.02035 0.02355 0.02606 0.07264 Eigenvalues --- 0.09029 0.11676 0.12032 0.12683 0.16000 Eigenvalues --- 0.22527 0.28215 0.33664 0.33965 0.35203 Eigenvalues --- 0.36252 0.37459 0.37658 0.42843 0.45255 Eigenvalues --- 0.57538 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.96933810D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85502 0.14498 Iteration 1 RMS(Cart)= 0.00036405 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 2.07707 0.00000 -0.00027 0.00027 0.00001 2.07707 R2 2.07706 0.00000 -0.00026 0.00027 0.00000 2.07706 R3 2.70375 0.00013 0.00018 0.00015 0.00034 2.70409 R4 2.70375 0.00013 0.00018 0.00015 0.00034 2.70409 R5 2.51070 -0.00014 -0.00054 0.00037 -0.00017 2.51053 R6 2.03765 -0.00002 0.00017 -0.00024 -0.00007 2.03758 R7 2.62206 0.00007 0.00023 -0.00017 0.00006 2.62212 R8 2.03765 -0.00002 0.00017 -0.00024 -0.00007 2.03758 R9 2.62206 0.00007 0.00023 -0.00017 0.00006 2.62212 A1 1.92451 0.00005 0.00016 0.00067 0.00083 1.92534 A2 1.91382 0.00008 0.00007 0.00000 0.00007 1.91389 A3 1.91381 0.00008 0.00007 0.00001 0.00008 1.91389 A4 1.91381 0.00008 0.00007 0.00001 0.00008 1.91389 A5 1.91382 0.00008 0.00007 0.00000 0.00007 1.91389 A6 1.88360 -0.00037 -0.00045 -0.00071 -0.00116 1.88244 A7 2.31404 -0.00002 0.00030 -0.00039 -0.00009 2.31395 A8 1.93376 -0.00006 -0.00001 -0.00023 -0.00024 1.93352 A9 2.03539 0.00008 -0.00029 0.00062 0.00033 2.03572 A10 2.31404 -0.00002 0.00030 -0.00039 -0.00009 2.31395 A11 1.93376 -0.00006 -0.00001 -0.00023 -0.00024 1.93352 A12 2.03539 0.00008 -0.00029 0.00062 0.00033 2.03572 A13 1.83683 0.00024 0.00024 0.00058 0.00082 1.83765 A14 1.83683 0.00024 0.00024 0.00058 0.00082 1.83765 D1 2.08374 -0.00008 -0.00014 -0.00044 -0.00059 2.08315 D2 -2.08401 0.00008 0.00014 0.00038 0.00053 -2.08348 D3 -0.00013 0.00000 0.00000 -0.00003 -0.00003 -0.00017 D4 -2.08372 0.00008 0.00014 0.00042 0.00056 -2.08316 D5 2.08403 -0.00008 -0.00015 -0.00041 -0.00055 2.08347 D6 0.00016 0.00000 -0.00001 0.00001 0.00000 0.00016 D7 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 D8 3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14156 D9 -3.14156 0.00000 -0.00001 -0.00001 -0.00002 -3.14158 D10 0.00004 0.00000 -0.00001 -0.00005 -0.00006 -0.00002 D11 -0.00012 0.00000 0.00001 0.00003 0.00004 -0.00009 D12 3.14151 0.00000 0.00000 0.00000 0.00001 3.14152 D13 0.00006 0.00000 0.00001 0.00005 0.00006 0.00012 D14 -3.14153 0.00000 0.00000 0.00002 0.00002 -3.14151 Item Value Threshold Converged? Maximum Force 0.000370 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.001274 0.001800 YES RMS Displacement 0.000364 0.001200 YES Predicted change in Energy=-6.425222D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0991 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0991 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4308 -DE/DX = 0.0001 ! ! R4 R(1,9) 1.4308 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.3286 -DE/DX = -0.0001 ! ! R6 R(2,5) 1.0783 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3875 -DE/DX = 0.0001 ! ! R8 R(3,6) 1.0783 -DE/DX = 0.0 ! ! R9 R(3,8) 1.3875 -DE/DX = 0.0001 ! ! A1 A(4,1,7) 110.2665 -DE/DX = 0.0001 ! ! A2 A(4,1,8) 109.6538 -DE/DX = 0.0001 ! ! A3 A(4,1,9) 109.6534 -DE/DX = 0.0001 ! ! A4 A(7,1,8) 109.6534 -DE/DX = 0.0001 ! ! A5 A(7,1,9) 109.6537 -DE/DX = 0.0001 ! ! A6 A(8,1,9) 107.9224 -DE/DX = -0.0004 ! ! A7 A(3,2,5) 132.5845 -DE/DX = 0.0 ! ! A8 A(3,2,9) 110.7963 -DE/DX = -0.0001 ! ! A9 A(5,2,9) 116.6192 -DE/DX = 0.0001 ! ! A10 A(2,3,6) 132.5845 -DE/DX = 0.0 ! ! A11 A(2,3,8) 110.7963 -DE/DX = -0.0001 ! ! A12 A(6,3,8) 116.6191 -DE/DX = 0.0001 ! ! A13 A(1,8,3) 105.2424 -DE/DX = 0.0002 ! ! A14 A(1,9,2) 105.2425 -DE/DX = 0.0002 ! ! D1 D(4,1,8,3) 119.3893 -DE/DX = -0.0001 ! ! D2 D(7,1,8,3) -119.4048 -DE/DX = 0.0001 ! ! D3 D(9,1,8,3) -0.0077 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -119.3882 -DE/DX = 0.0001 ! ! D5 D(7,1,9,2) 119.4059 -DE/DX = -0.0001 ! ! D6 D(8,1,9,2) 0.009 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) -0.0008 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 179.9994 -DE/DX = 0.0 ! ! D9 D(9,2,3,6) -179.9979 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) 0.0023 -DE/DX = 0.0 ! ! D11 D(3,2,9,1) -0.007 -DE/DX = 0.0 ! ! D12 D(5,2,9,1) 179.9954 -DE/DX = 0.0 ! ! D13 D(2,3,8,1) 0.0034 -DE/DX = 0.0 ! ! D14 D(6,3,8,1) -179.9964 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.155718 -0.000005 0.000026 2 6 0 -0.983179 0.664307 0.000022 3 6 0 -0.983184 -0.664299 0.000016 4 1 0 1.783976 0.000013 0.901908 5 1 0 -1.777089 1.393955 0.000045 6 1 0 -1.777100 -1.393941 0.000043 7 1 0 1.784142 -0.000027 -0.901734 8 8 0 0.313948 -1.156944 -0.000032 9 8 0 0.313957 1.156941 -0.000074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.239684 0.000000 3 C 2.239684 1.328605 0.000000 4 H 1.099136 2.985268 2.985279 0.000000 5 H 3.247226 1.078277 2.206059 3.929073 0.000000 6 H 3.247226 2.206059 1.078277 3.929088 2.787896 7 H 1.099131 2.985393 2.985382 1.803642 3.929219 8 O 1.430763 2.235954 1.387534 2.076783 3.298412 9 O 1.430763 1.387534 2.235954 2.076778 2.104436 6 7 8 9 6 H 0.000000 7 H 3.929204 0.000000 8 O 2.104436 2.076774 0.000000 9 O 3.298412 2.076779 2.313885 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 -1.151157 0.000000 0.000031 2 6 0 0.987742 -0.664302 0.000028 3 6 0 0.987742 0.664303 0.000021 4 1 0 -1.779415 -0.000021 0.901913 5 1 0 1.781656 -1.393947 0.000050 6 1 0 1.781655 1.393948 0.000049 7 1 0 -1.779582 0.000020 -0.901729 8 8 0 -0.309392 1.156942 -0.000027 9 8 0 -0.309392 -1.156943 -0.000069 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8975669 8.5706957 4.4927757 ********************************************************************** 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 0.81340 Alpha virt. eigenvalues -- 0.81347 0.82909 0.86855 0.89962 0.97004 Alpha virt. eigenvalues -- 1.00043 1.03208 1.05835 1.06479 1.13706 Alpha virt. eigenvalues -- 1.21242 1.34427 1.38942 1.40198 1.45634 Alpha virt. eigenvalues -- 1.51159 1.57588 1.69490 1.70470 1.89268 Alpha virt. eigenvalues -- 1.90805 1.93534 1.97313 1.98175 2.04103 Alpha virt. eigenvalues -- 2.18563 2.20268 2.21277 2.21968 2.36803 Alpha virt. eigenvalues -- 2.42629 2.54794 2.55006 2.67393 2.73093 Alpha virt. eigenvalues -- 2.73604 2.85794 2.90601 3.10439 3.92834 Alpha virt. eigenvalues -- 4.01696 4.14809 4.29424 4.34226 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.648234 -0.059905 -0.059905 0.362020 0.006326 0.006326 2 C -0.059905 4.815481 0.635541 0.005254 0.372818 -0.041709 3 C -0.059905 0.635541 4.815482 0.005255 -0.041709 0.372818 4 H 0.362020 0.005254 0.005255 0.638935 -0.000162 -0.000162 5 H 0.006326 0.372818 -0.041709 -0.000162 0.529375 0.000813 6 H 0.006326 -0.041709 0.372818 -0.000162 0.000813 0.529375 7 H 0.362029 0.005254 0.005253 -0.072934 -0.000162 -0.000162 8 O 0.263302 -0.044222 0.249931 -0.042497 0.002725 -0.034933 9 O 0.263302 0.249931 -0.044222 -0.042496 -0.034933 0.002725 7 8 9 1 C 0.362029 0.263302 0.263302 2 C 0.005254 -0.044222 0.249931 3 C 0.005253 0.249931 -0.044222 4 H -0.072934 -0.042497 -0.042496 5 H -0.000162 0.002725 -0.034933 6 H -0.000162 -0.034933 0.002725 7 H 0.638896 -0.042486 -0.042486 8 O -0.042486 8.165642 -0.040067 9 O -0.042486 -0.040067 8.165642 Mulliken charges: 1 1 C 0.208271 2 C 0.061558 3 C 0.061558 4 H 0.146786 5 H 0.164909 6 H 0.164909 7 H 0.146798 8 O -0.477395 9 O -0.477395 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.501856 2 C 0.226467 3 C 0.226467 8 O -0.477395 9 O -0.477395 Electronic spatial extent (au): = 298.1006 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5849 Y= 0.0000 Z= 0.0002 Tot= 0.5849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1249 YY= -30.9154 ZZ= -29.4399 XY= 0.0000 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7018 YY= -3.0886 ZZ= -1.6132 XY= 0.0000 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5826 YYY= 0.0000 ZZZ= -0.0005 XYY= 6.3305 XXY= 0.0000 XXZ= -0.0002 XZZ= -3.4844 YZZ= 0.0000 YYZ= 0.0002 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.5161 YYYY= -155.9861 ZZZZ= -33.6552 XXXY= 0.0000 XXXZ= 0.0010 YYYX= 0.0000 YYYZ= -0.0007 ZZZX= -0.0008 ZZZY= -0.0007 XXYY= -47.2364 XXZZ= -36.6947 YYZZ= -32.2130 XXYZ= -0.0002 YYXZ= -0.0001 ZZXY= 0.0000 N-N= 1.773464213913D+02 E-N=-9.797044609974D+02 KE= 2.647843034867D+02 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RB3LYP|6-31G(d)|C3H4O2|EB1613|22-N ov-2016|0||# opt b3lyp/6-31g(d) geom=connectivity integral=grid=ultraf ine||Title Card Required||0,1|C,1.1557175287,-0.0000045043,0.000025865 4|C,-0.9831785895,0.664306552,0.0000219525|C,-0.9831838387,-0.66429871 54,0.0000157394|H,1.7839758638,0.0000133434,0.901907557|H,-1.777089372 ,1.393954984,0.0000446685|H,-1.7771002965,-1.3939409658,0.0000430903|H ,1.784142295,-0.0000273044,-0.9017341714|O,0.3139481992,-1.1569436362, -0.0000323556|O,0.3139572099,1.1569412466,-0.0000743461||Version=EM64W -G09RevD.01|State=1-A|HF=-267.1102186|RMSD=2.238e-009|RMSF=1.537e-004| Dipole=-0.230113,0.0000014,0.0000692|Quadrupole=3.4956809,-2.2963216,- 1.1993593,-0.000023,-0.0000916,0.0000786|PG=C01 [X(C3H4O2)]||@ CONFIDENCE: THAT QUIET ASSURED FEELING YOU HAVE JUST BEFORE YOU FALL FLAT ON YOUR FACE. Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 22 10:39:21 2016.