Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3936. 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 24-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\reaction\reactant 2 _ALIX.chk Default route: MaxDisk=10GB -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=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=-5/1,2,3; 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=3/3(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=-5/1,2,3; 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=3/3(-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 -0.92262 0.26786 0. C 0.45696 0.26786 0. C 0.8717 1.65522 0. C -0.28237 2.41132 -0.00009 O -1.40187 1.57853 -0.00022 H 1.12148 -0.59084 0.00011 H 1.89828 2.00872 0. O -1.81963 -0.61472 -0.00001 O -0.5484 3.64128 -0.00015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3796 estimate D2E/DX2 ! ! R2 R(1,5) 1.3955 estimate D2E/DX2 ! ! R3 R(1,8) 1.2584 estimate D2E/DX2 ! ! R4 R(2,3) 1.448 estimate D2E/DX2 ! ! R5 R(2,6) 1.0858 estimate D2E/DX2 ! ! R6 R(3,4) 1.3797 estimate D2E/DX2 ! ! R7 R(3,7) 1.0857 estimate D2E/DX2 ! ! R8 R(4,5) 1.3953 estimate D2E/DX2 ! ! R9 R(4,9) 1.2584 estimate D2E/DX2 ! ! A1 A(2,1,5) 110.0851 estimate D2E/DX2 ! ! A2 A(2,1,8) 135.4644 estimate D2E/DX2 ! ! A3 A(5,1,8) 114.4505 estimate D2E/DX2 ! ! A4 A(1,2,3) 106.6433 estimate D2E/DX2 ! ! A5 A(1,2,6) 127.7352 estimate D2E/DX2 ! ! A6 A(3,2,6) 125.6215 estimate D2E/DX2 ! ! A7 A(2,3,4) 106.588 estimate D2E/DX2 ! ! A8 A(2,3,7) 125.6441 estimate D2E/DX2 ! ! A9 A(4,3,7) 127.768 estimate D2E/DX2 ! ! A10 A(3,4,5) 110.1235 estimate D2E/DX2 ! ! A11 A(3,4,9) 135.4359 estimate D2E/DX2 ! ! A12 A(5,4,9) 114.4407 estimate D2E/DX2 ! ! A13 A(1,5,4) 106.5602 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0097 estimate D2E/DX2 ! ! D2 D(5,1,2,6) -179.9973 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.9992 estimate D2E/DX2 ! ! D4 D(8,1,2,6) -0.0078 estimate D2E/DX2 ! ! D5 D(2,1,5,4) -0.0117 estimate D2E/DX2 ! ! D6 D(8,1,5,4) 179.9964 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -0.0039 estimate D2E/DX2 ! ! D8 D(1,2,3,7) -179.9997 estimate D2E/DX2 ! ! D9 D(6,2,3,4) -179.997 estimate D2E/DX2 ! ! D10 D(6,2,3,7) 0.0071 estimate D2E/DX2 ! ! D11 D(2,3,4,5) -0.0034 estimate D2E/DX2 ! ! D12 D(2,3,4,9) -179.9989 estimate D2E/DX2 ! ! D13 D(7,3,4,5) 179.9924 estimate D2E/DX2 ! ! D14 D(7,3,4,9) -0.0031 estimate D2E/DX2 ! ! D15 D(3,4,5,1) 0.0092 estimate D2E/DX2 ! ! D16 D(9,4,5,1) -179.9942 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 48 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.922619 0.267857 0.000000 2 6 0 0.456963 0.267857 0.000000 3 6 0 0.871697 1.655224 0.000000 4 6 0 -0.282369 2.411323 -0.000089 5 8 0 -1.401871 1.578534 -0.000222 6 1 0 1.121481 -0.590839 0.000105 7 1 0 1.898284 2.008722 -0.000004 8 8 0 -1.819625 -0.614724 -0.000013 9 8 0 -0.548399 3.641282 -0.000147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379582 0.000000 3 C 2.268118 1.448030 0.000000 4 C 2.237044 2.267390 1.379693 0.000000 5 O 1.395549 2.274453 2.274861 1.395286 0.000000 6 H 2.217139 1.085791 2.259910 3.314177 3.327685 7 H 3.314831 2.260092 1.085745 2.217507 3.328075 8 O 1.258400 2.441681 3.520779 3.394130 2.232689 9 O 3.394118 3.520049 2.441536 1.258400 2.232340 6 7 8 9 6 H 0.000000 7 H 2.713142 0.000000 8 O 2.941203 4.550310 0.000000 9 O 4.549653 2.941345 4.441802 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] 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 1.118646 -0.077652 0.000070 2 6 0 0.723669 1.244180 0.000070 3 6 0 -0.724361 1.244348 0.000070 4 6 0 -1.118399 -0.077881 -0.000019 5 8 0 0.000045 -0.912091 -0.000152 6 1 0 1.356167 2.126727 0.000175 7 1 0 -1.356975 2.126754 0.000066 8 8 0 2.221096 -0.684425 0.000057 9 8 0 -2.220706 -0.684914 -0.000077 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7799567 2.4760979 1.8137141 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.2837999329 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= 109 RedAO= T EigKep= 9.92D-04 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=18959936. 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) = -379.251391472 A.U. after 15 cycles NFock= 15 Conv=0.32D-08 -V/T= 2.0092 ********************************************************************** 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) (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) (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 -- -19.22153 -19.17723 -19.17716 -10.35078 -10.35074 Alpha occ. eigenvalues -- -10.27939 -10.27899 -1.14904 -1.05588 -1.01748 Alpha occ. eigenvalues -- -0.87143 -0.74753 -0.63926 -0.61663 -0.52600 Alpha occ. eigenvalues -- -0.50685 -0.50256 -0.45345 -0.45172 -0.41673 Alpha occ. eigenvalues -- -0.41010 -0.33998 -0.31986 -0.31657 -0.29140 Alpha virt. eigenvalues -- -0.15756 0.02054 0.04709 0.07428 0.11314 Alpha virt. eigenvalues -- 0.13297 0.17196 0.23160 0.27336 0.28070 Alpha virt. eigenvalues -- 0.36297 0.41129 0.46708 0.49255 0.51065 Alpha virt. eigenvalues -- 0.54406 0.54608 0.55950 0.58580 0.58986 Alpha virt. eigenvalues -- 0.60689 0.64200 0.74713 0.77422 0.78095 Alpha virt. eigenvalues -- 0.80648 0.83220 0.91035 0.93638 0.95389 Alpha virt. eigenvalues -- 0.97984 0.98642 1.01511 1.02301 1.06217 Alpha virt. eigenvalues -- 1.11107 1.13350 1.28463 1.28792 1.31062 Alpha virt. eigenvalues -- 1.31898 1.39002 1.45579 1.47480 1.48256 Alpha virt. eigenvalues -- 1.61654 1.73974 1.74082 1.76078 1.76697 Alpha virt. eigenvalues -- 1.79182 1.79519 1.81817 1.82823 1.85619 Alpha virt. eigenvalues -- 1.96216 1.98674 2.01227 2.03259 2.03948 Alpha virt. eigenvalues -- 2.12111 2.27261 2.28187 2.29170 2.45569 Alpha virt. eigenvalues -- 2.46842 2.57443 2.61197 2.61254 2.61918 Alpha virt. eigenvalues -- 2.70509 2.72990 2.84939 2.96760 2.98651 Alpha virt. eigenvalues -- 3.12590 3.22051 3.91591 3.99710 4.04067 Alpha virt. eigenvalues -- 4.22793 4.30708 4.42895 4.77851 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.363695 0.310176 -0.014889 -0.039551 0.242688 -0.028424 2 C 0.310176 5.225295 0.454370 -0.014902 -0.097469 0.358569 3 C -0.014889 0.454370 5.225114 0.310116 -0.097487 -0.029461 4 C -0.039551 -0.014902 0.310116 4.363714 0.242872 0.004227 5 O 0.242688 -0.097469 -0.097487 0.242872 8.299380 0.002744 6 H -0.028424 0.358569 -0.029461 0.004227 0.002744 0.487744 7 H 0.004222 -0.029452 0.358636 -0.028410 0.002736 -0.001280 8 O 0.564467 -0.066600 0.002374 0.000803 -0.080336 -0.000566 9 O 0.000811 0.002373 -0.066632 0.564418 -0.080403 -0.000019 7 8 9 1 C 0.004222 0.564467 0.000811 2 C -0.029452 -0.066600 0.002373 3 C 0.358636 0.002374 -0.066632 4 C -0.028410 0.000803 0.564418 5 O 0.002736 -0.080336 -0.080403 6 H -0.001280 -0.000566 -0.000019 7 H 0.487593 -0.000019 -0.000570 8 O -0.000019 8.023549 -0.000037 9 O -0.000570 -0.000037 8.023722 Mulliken charges: 1 1 C 0.596805 2 C -0.142360 3 C -0.142142 4 C 0.596712 5 O -0.434726 6 H 0.206467 7 H 0.206543 8 O -0.443635 9 O -0.443665 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.596805 2 C 0.064107 3 C 0.064402 4 C 0.596712 5 O -0.434726 8 O -0.443635 9 O -0.443665 Electronic spatial extent (au): = 609.2204 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= 5.0544 Z= 0.0004 Tot= 5.0544 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.3336 YY= -35.1293 ZZ= -36.8681 XY= -0.0051 XZ= -0.0003 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.5566 YY= 4.6477 ZZ= 2.9089 XY= -0.0051 XZ= -0.0003 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0043 YYY= 6.7661 ZZZ= -0.0009 XYY= -0.0042 XXY= 13.0472 XXZ= -0.0001 XZZ= 0.0007 YZZ= -4.1787 YYZ= 0.0008 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -547.9894 YYYY= -194.7006 ZZZZ= -31.3896 XXXY= -0.0195 XXXZ= -0.0092 YYYX= -0.0193 YYYZ= -0.0045 ZZZX= -0.0063 ZZZY= -0.0064 XXYY= -108.1699 XXZZ= -81.0258 YYZZ= -43.7595 XXYZ= -0.0014 YYXZ= -0.0017 ZZXY= 0.0006 N-N= 2.742837999329D+02 E-N=-1.435986089217D+03 KE= 3.758036959772D+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 -0.144103480 -0.035404857 -0.000029092 2 6 0.092777754 0.071097547 0.000014888 3 6 0.038159686 -0.110379608 0.000001783 4 6 -0.100918559 0.108782494 -0.000022024 5 8 0.023499677 -0.007130507 0.000018157 6 1 -0.004757763 0.000641739 -0.000002093 7 1 -0.004319469 0.002079942 0.000002165 8 8 0.063310044 0.030220329 0.000009165 9 8 0.036352110 -0.059907079 0.000007051 ------------------------------------------------------------------- Cartesian Forces: Max 0.144103480 RMS 0.055049060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074970510 RMS 0.026473948 Search for a local minimum. Step number 1 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01756 0.01839 0.01970 0.02089 0.02223 Eigenvalues --- 0.02252 0.16000 0.16000 0.22864 0.24722 Eigenvalues --- 0.25000 0.25000 0.35304 0.35309 0.36823 Eigenvalues --- 0.42525 0.44301 0.47425 0.49001 0.80209 Eigenvalues --- 0.80209 RFO step: Lambda=-5.08618714D-02 EMin= 1.75619889D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.905 Iteration 1 RMS(Cart)= 0.04800956 RMS(Int)= 0.00252988 Iteration 2 RMS(Cart)= 0.00260644 RMS(Int)= 0.00018833 Iteration 3 RMS(Cart)= 0.00000629 RMS(Int)= 0.00018827 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018827 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60703 0.06643 0.00000 0.11043 0.11032 2.71735 R2 2.63721 -0.00001 0.00000 0.00111 0.00137 2.63857 R3 2.37803 -0.06632 0.00000 -0.07038 -0.07038 2.30765 R4 2.73638 -0.07497 0.00000 -0.15732 -0.15764 2.57874 R5 2.05185 -0.00342 0.00000 -0.00766 -0.00766 2.04419 R6 2.60724 0.06637 0.00000 0.11035 0.11026 2.71750 R7 2.05176 -0.00341 0.00000 -0.00763 -0.00763 2.04413 R8 2.63671 0.00005 0.00000 0.00121 0.00147 2.63818 R9 2.37803 -0.06624 0.00000 -0.07029 -0.07029 2.30775 A1 1.92135 -0.00812 0.00000 -0.02441 -0.02431 1.89704 A2 2.36430 -0.02312 0.00000 -0.06957 -0.06962 2.29468 A3 1.99754 0.03124 0.00000 0.09398 0.09392 2.09146 A4 1.86128 0.00760 0.00000 0.02097 0.02052 1.88179 A5 2.22940 -0.00726 0.00000 -0.02532 -0.02510 2.20430 A6 2.19251 -0.00034 0.00000 0.00436 0.00458 2.19709 A7 1.86031 0.00783 0.00000 0.02168 0.02124 1.88155 A8 2.19290 -0.00045 0.00000 0.00401 0.00423 2.19713 A9 2.22997 -0.00737 0.00000 -0.02569 -0.02547 2.20450 A10 1.92202 -0.00827 0.00000 -0.02490 -0.02478 1.89723 A11 2.36380 -0.02305 0.00000 -0.06934 -0.06940 2.29441 A12 1.99737 0.03132 0.00000 0.09424 0.09418 2.09155 A13 1.85983 0.00096 0.00000 0.00666 0.00733 1.86716 D1 0.00017 -0.00001 0.00000 -0.00008 -0.00008 0.00009 D2 -3.14155 0.00000 0.00000 -0.00005 -0.00005 3.14159 D3 3.14158 0.00001 0.00000 0.00005 0.00005 -3.14156 D4 -0.00014 0.00001 0.00000 0.00008 0.00008 -0.00006 D5 -0.00020 0.00001 0.00000 0.00010 0.00010 -0.00011 D6 3.14153 0.00000 0.00000 0.00001 0.00000 3.14153 D7 -0.00007 0.00000 0.00000 0.00003 0.00003 -0.00003 D8 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D9 -3.14154 0.00000 0.00000 0.00001 0.00001 -3.14153 D10 0.00012 0.00000 0.00000 -0.00002 -0.00002 0.00010 D11 -0.00006 0.00000 0.00000 0.00002 0.00003 -0.00003 D12 -3.14157 0.00000 0.00000 -0.00004 -0.00004 3.14157 D13 3.14146 0.00000 0.00000 0.00005 0.00005 3.14151 D14 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00007 D15 0.00016 0.00000 0.00000 -0.00007 -0.00007 0.00009 D16 -3.14149 0.00000 0.00000 -0.00003 -0.00002 -3.14152 Item Value Threshold Converged? Maximum Force 0.074971 0.000450 NO RMS Force 0.026474 0.000300 NO Maximum Displacement 0.139265 0.001800 NO RMS Displacement 0.047155 0.001200 NO Predicted change in Energy=-2.748718D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.967597 0.277564 -0.000036 2 6 0 0.470057 0.307352 0.000005 3 6 0 0.860635 1.614871 -0.000012 4 6 0 -0.325389 2.428076 -0.000109 5 8 0 -1.442389 1.590633 -0.000195 6 1 0 1.128339 -0.551030 0.000122 7 1 0 1.881831 1.971584 -0.000002 8 8 0 -1.757243 -0.653933 -0.000008 9 8 0 -0.474703 3.640120 -0.000135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437962 0.000000 3 C 2.265131 1.364609 0.000000 4 C 2.244356 2.264996 1.438039 0.000000 5 O 1.396273 2.303097 2.303151 1.396066 0.000000 6 H 2.253778 1.081737 2.182382 3.314875 3.345947 7 H 3.314958 2.182379 1.081705 2.253931 3.345977 8 O 1.221158 2.425888 3.464211 3.398380 2.266541 9 O 3.398489 3.464090 2.425853 1.221206 2.266454 6 7 8 9 6 H 0.000000 7 H 2.632742 0.000000 8 O 2.887417 4.487338 0.000000 9 O 4.487258 2.887433 4.481495 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] 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 1.122237 -0.128638 0.000034 2 6 0 0.682253 1.240357 0.000075 3 6 0 -0.682356 1.240399 0.000058 4 6 0 -1.122119 -0.128748 -0.000039 5 8 0 -0.000029 -0.959359 -0.000125 6 1 0 1.316336 2.116766 0.000192 7 1 0 -1.316406 2.116794 0.000068 8 8 0 2.240761 -0.618671 0.000062 9 8 0 -2.240734 -0.618692 -0.000065 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9096714 2.4591710 1.8136780 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.8690837993 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= 109 RedAO= T EigKep= 1.10D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\reaction\reactant 2_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000001 0.000059 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=18959936. 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) = -379.283336154 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0089 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 -0.059281928 -0.023864925 -0.000010213 2 6 0.037104626 0.026369197 0.000008931 3 6 0.016441230 -0.042417523 -0.000001260 4 6 -0.036382326 0.052563182 -0.000007286 5 8 0.012046872 -0.003650918 0.000007531 6 1 -0.004167549 -0.003183708 -0.000002305 7 1 -0.001724638 0.004958950 0.000001747 8 8 0.025078777 0.018366244 0.000001734 9 8 0.010884934 -0.029140500 0.000001122 ------------------------------------------------------------------- Cartesian Forces: Max 0.059281928 RMS 0.023141699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030252740 RMS 0.010534684 Search for a local minimum. Step number 2 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.19D-02 DEPred=-2.75D-02 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9998D-01 Trust test= 1.16D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01751 0.01836 0.01972 0.02087 0.02200 Eigenvalues --- 0.02228 0.15492 0.16000 0.22789 0.23918 Eigenvalues --- 0.25000 0.25606 0.35292 0.35307 0.37200 Eigenvalues --- 0.42098 0.42472 0.45230 0.47423 0.73908 Eigenvalues --- 0.80209 RFO step: Lambda=-1.92936411D-03 EMin= 1.75055440D-02 Quartic linear search produced a step of 0.52177. Iteration 1 RMS(Cart)= 0.02048108 RMS(Int)= 0.00059179 Iteration 2 RMS(Cart)= 0.00059985 RMS(Int)= 0.00017248 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00017248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71735 0.02700 0.05756 0.01358 0.07105 2.78840 R2 2.63857 -0.00031 0.00071 -0.00210 -0.00115 2.63742 R3 2.30765 -0.03023 -0.03672 -0.01547 -0.05219 2.25546 R4 2.57874 -0.02087 -0.08225 0.02235 -0.06020 2.51854 R5 2.04419 -0.00001 -0.00400 0.00510 0.00111 2.04529 R6 2.71750 0.02697 0.05753 0.01354 0.07098 2.78848 R7 2.04413 0.00001 -0.00398 0.00516 0.00117 2.04530 R8 2.63818 -0.00026 0.00077 -0.00200 -0.00099 2.63719 R9 2.30775 -0.03025 -0.03667 -0.01558 -0.05225 2.25550 A1 1.89704 -0.00460 -0.01268 -0.01083 -0.02341 1.87363 A2 2.29468 -0.00607 -0.03633 0.01448 -0.02190 2.27278 A3 2.09146 0.01067 0.04901 -0.00365 0.04531 2.13677 A4 1.88179 0.00219 0.01070 0.00009 0.01038 1.89217 A5 2.20430 -0.00645 -0.01310 -0.03797 -0.05085 2.15345 A6 2.19709 0.00427 0.00239 0.03787 0.04047 2.23756 A7 1.88155 0.00224 0.01108 -0.00012 0.01055 1.89210 A8 2.19713 0.00425 0.00221 0.03803 0.04044 2.23757 A9 2.20450 -0.00649 -0.01329 -0.03790 -0.05099 2.15351 A10 1.89723 -0.00464 -0.01293 -0.01071 -0.02353 1.87370 A11 2.29441 -0.00604 -0.03621 0.01453 -0.02174 2.27267 A12 2.09155 0.01067 0.04914 -0.00381 0.04527 2.13682 A13 1.86716 0.00481 0.00383 0.02157 0.02601 1.89317 D1 0.00009 0.00000 -0.00004 0.00003 -0.00001 0.00008 D2 3.14159 0.00000 -0.00003 0.00008 0.00005 -3.14154 D3 -3.14156 0.00000 0.00003 -0.00007 -0.00005 3.14158 D4 -0.00006 0.00000 0.00004 -0.00002 0.00001 -0.00004 D5 -0.00011 0.00000 0.00005 -0.00005 0.00000 -0.00010 D6 3.14153 0.00000 0.00000 0.00005 0.00004 3.14157 D7 -0.00003 0.00000 0.00002 -0.00001 0.00001 -0.00002 D8 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D9 -3.14153 0.00000 0.00000 -0.00005 -0.00005 -3.14159 D10 0.00010 0.00000 -0.00001 -0.00006 -0.00007 0.00004 D11 -0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00004 D12 3.14157 0.00000 -0.00002 0.00004 0.00002 -3.14159 D13 3.14151 0.00000 0.00003 -0.00001 0.00001 3.14153 D14 -0.00007 0.00000 -0.00001 0.00005 0.00004 -0.00003 D15 0.00009 0.00000 -0.00004 0.00004 0.00000 0.00009 D16 -3.14152 0.00000 -0.00001 -0.00001 -0.00002 -3.14154 Item Value Threshold Converged? Maximum Force 0.030253 0.000450 NO RMS Force 0.010535 0.000300 NO Maximum Displacement 0.048253 0.001800 NO RMS Displacement 0.020326 0.001200 NO Predicted change in Energy=-5.972584D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.989737 0.273518 -0.000019 2 6 0 0.485106 0.319448 0.000024 3 6 0 0.866523 1.596458 -0.000008 4 6 0 -0.341639 2.443658 -0.000105 5 8 0 -1.447227 1.592069 -0.000182 6 1 0 1.108486 -0.565323 0.000098 7 1 0 1.873028 1.994426 0.000004 8 8 0 -1.731708 -0.661369 -0.000024 9 8 0 -0.449292 3.632351 -0.000159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475558 0.000000 3 C 2.279445 1.332754 0.000000 4 C 2.264849 2.279425 1.475602 0.000000 5 O 1.395663 2.313758 2.313754 1.395539 0.000000 6 H 2.259689 1.082322 2.175280 3.340184 3.344549 7 H 3.340202 2.175288 1.082327 2.259769 3.344546 8 O 1.193539 2.424102 3.442178 3.401983 2.271324 9 O 3.402035 3.442154 2.424093 1.193557 2.271260 6 7 8 9 6 H 0.000000 7 H 2.671486 0.000000 8 O 2.841818 4.477429 0.000000 9 O 4.477403 2.841825 4.481140 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] 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 1.132449 -0.153627 0.000050 2 6 0 0.666376 1.246390 0.000093 3 6 0 -0.666378 1.246406 0.000062 4 6 0 -1.132400 -0.153675 -0.000036 5 8 0 -0.000034 -0.969321 -0.000112 6 1 0 1.335746 2.096898 0.000167 7 1 0 -1.335740 2.096927 0.000073 8 8 0 2.240570 -0.597026 0.000045 9 8 0 -2.240571 -0.597001 -0.000090 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9259911 2.4577715 1.8140382 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.2862816989 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= 109 RedAO= T EigKep= 1.14D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\reaction\reactant 2_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000001 0.000008 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=18959936. 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) = -379.289081071 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0085 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 -0.003991621 0.006503485 -0.000013585 2 6 0.008980069 -0.003563004 0.000006300 3 6 0.009433851 -0.001944972 0.000000017 4 6 -0.006853910 -0.003210491 -0.000005610 5 8 -0.000347188 0.000069260 0.000007995 6 1 -0.001700832 -0.001240810 -0.000000265 7 1 -0.000747106 0.001970238 0.000000692 8 8 -0.004764020 -0.007252177 0.000003794 9 8 -0.000009242 0.008668471 0.000000662 ------------------------------------------------------------------- Cartesian Forces: Max 0.009433851 RMS 0.004132345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008642141 RMS 0.003036219 Search for a local minimum. Step number 3 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -5.74D-03 DEPred=-5.97D-03 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 1.86D-01 DXNew= 8.4853D-01 5.5867D-01 Trust test= 9.62D-01 RLast= 1.86D-01 DXMaxT set to 5.59D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01730 0.01823 0.01966 0.02073 0.02191 Eigenvalues --- 0.02217 0.14398 0.16000 0.22752 0.24513 Eigenvalues --- 0.25000 0.25552 0.35304 0.35309 0.37402 Eigenvalues --- 0.41204 0.42557 0.45174 0.47411 0.80209 Eigenvalues --- 0.85525 RFO step: Lambda=-7.31031095D-04 EMin= 1.72974144D-02 Quartic linear search produced a step of 0.04599. Iteration 1 RMS(Cart)= 0.00947710 RMS(Int)= 0.00007491 Iteration 2 RMS(Cart)= 0.00007054 RMS(Int)= 0.00000206 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78840 0.00861 0.00327 0.02051 0.02378 2.81218 R2 2.63742 0.00093 -0.00005 0.00149 0.00144 2.63886 R3 2.25546 0.00864 -0.00240 0.00968 0.00728 2.26274 R4 2.51854 0.00471 -0.00277 0.01092 0.00816 2.52670 R5 2.04529 0.00003 0.00005 0.00000 0.00005 2.04535 R6 2.78848 0.00859 0.00326 0.02048 0.02375 2.81223 R7 2.04530 0.00003 0.00005 -0.00001 0.00004 2.04534 R8 2.63719 0.00097 -0.00005 0.00158 0.00153 2.63872 R9 2.25550 0.00863 -0.00240 0.00967 0.00727 2.26276 A1 1.87363 0.00062 -0.00108 0.00176 0.00069 1.87432 A2 2.27278 -0.00119 -0.00101 -0.00577 -0.00678 2.26601 A3 2.13677 0.00057 0.00208 0.00401 0.00609 2.14286 A4 1.89217 -0.00126 0.00048 -0.00323 -0.00275 1.88943 A5 2.15345 -0.00152 -0.00234 -0.01267 -0.01501 2.13844 A6 2.23756 0.00278 0.00186 0.01590 0.01776 2.25532 A7 1.89210 -0.00125 0.00049 -0.00316 -0.00267 1.88944 A8 2.23757 0.00278 0.00186 0.01588 0.01773 2.25531 A9 2.15351 -0.00153 -0.00235 -0.01272 -0.01507 2.13844 A10 1.87370 0.00061 -0.00108 0.00171 0.00063 1.87433 A11 2.27267 -0.00118 -0.00100 -0.00572 -0.00672 2.26594 A12 2.13682 0.00057 0.00208 0.00401 0.00610 2.14292 A13 1.89317 0.00128 0.00120 0.00291 0.00410 1.89727 D1 0.00008 0.00000 0.00000 -0.00016 -0.00016 -0.00008 D2 -3.14154 0.00000 0.00000 -0.00012 -0.00012 3.14152 D3 3.14158 0.00000 0.00000 0.00010 0.00010 -3.14151 D4 -0.00004 0.00000 0.00000 0.00014 0.00014 0.00010 D5 -0.00010 0.00000 0.00000 0.00019 0.00019 0.00009 D6 3.14157 0.00000 0.00000 -0.00005 -0.00004 3.14153 D7 -0.00002 0.00000 0.00000 0.00006 0.00006 0.00004 D8 -3.14159 0.00000 0.00000 0.00002 0.00002 -3.14156 D9 -3.14159 0.00000 0.00000 0.00002 0.00002 -3.14157 D10 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D11 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00001 D12 -3.14159 0.00000 0.00000 -0.00007 -0.00007 3.14152 D13 3.14153 0.00000 0.00000 0.00009 0.00009 -3.14157 D14 -0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00006 D15 0.00009 0.00000 0.00000 -0.00016 -0.00016 -0.00007 D16 -3.14154 0.00000 0.00000 -0.00004 -0.00004 -3.14158 Item Value Threshold Converged? Maximum Force 0.008642 0.000450 NO RMS Force 0.003036 0.000300 NO Maximum Displacement 0.032632 0.001800 NO RMS Displacement 0.009447 0.001200 NO Predicted change in Energy=-3.803584D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.994315 0.272492 -0.000096 2 6 0 0.493224 0.314759 0.000030 3 6 0 0.875851 1.595912 -0.000028 4 6 0 -0.344888 2.447054 -0.000135 5 8 0 -1.449362 1.592694 -0.000118 6 1 0 1.100827 -0.580953 0.000134 7 1 0 1.875153 2.011694 0.000005 8 8 0 -1.734877 -0.668419 -0.000015 9 8 0 -0.448072 3.640003 -0.000146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488139 0.000000 3 C 2.291061 1.337071 0.000000 4 C 2.269465 2.291094 1.488169 0.000000 5 O 1.396424 2.325243 2.325215 1.396349 0.000000 6 H 2.262297 1.082350 2.188460 3.355431 3.350851 7 H 3.355395 2.188451 1.082349 2.262327 3.350815 8 O 1.197391 2.435379 3.455878 3.411486 2.279068 9 O 3.411525 3.455905 2.435380 1.197403 2.279046 6 7 8 9 6 H 0.000000 7 H 2.705809 0.000000 8 O 2.837052 4.496145 0.000000 9 O 4.496171 2.837034 4.496483 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] 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 1.134742 -0.158134 -0.000027 2 6 0 0.668555 1.255099 0.000099 3 6 0 -0.668516 1.255097 0.000042 4 6 0 -1.134723 -0.158161 -0.000066 5 8 0 -0.000027 -0.971952 -0.000049 6 1 0 1.352930 2.093617 0.000203 7 1 0 -1.352880 2.093623 0.000074 8 8 0 2.248230 -0.598464 0.000055 9 8 0 -2.248253 -0.598415 -0.000077 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8634470 2.4412768 1.8007600 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.2899671706 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= 109 RedAO= T EigKep= 1.18D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\reaction\reactant 2_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 -0.000001 0.000003 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=18959936. 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) = -379.289507053 A.U. after 11 cycles NFock= 11 Conv=0.76D-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 -0.000585187 0.002095321 0.000021811 2 6 0.002491286 0.001458677 -0.000007355 3 6 0.001280176 -0.002581155 -0.000002186 4 6 -0.001607546 -0.001418177 0.000007737 5 8 0.000259985 -0.000095364 -0.000009895 6 1 -0.000654417 -0.000358453 -0.000000687 7 1 -0.000350148 0.000659721 0.000001148 8 8 -0.000499376 -0.000156389 -0.000007532 9 8 -0.000334772 0.000395819 -0.000003041 ------------------------------------------------------------------- Cartesian Forces: Max 0.002581155 RMS 0.001012849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001456012 RMS 0.000663021 Search for a local minimum. Step number 4 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.26D-04 DEPred=-3.80D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 5.09D-02 DXNew= 9.3957D-01 1.5256D-01 Trust test= 1.12D+00 RLast= 5.09D-02 DXMaxT set to 5.59D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01722 0.01818 0.01966 0.02068 0.02189 Eigenvalues --- 0.02214 0.11954 0.16000 0.22753 0.24731 Eigenvalues --- 0.25000 0.26689 0.33620 0.35306 0.35330 Eigenvalues --- 0.40850 0.42580 0.47407 0.48695 0.80209 Eigenvalues --- 0.86606 RFO step: Lambda=-6.16380192D-05 EMin= 1.72198097D-02 Quartic linear search produced a step of 0.15940. Iteration 1 RMS(Cart)= 0.00393944 RMS(Int)= 0.00001968 Iteration 2 RMS(Cart)= 0.00001856 RMS(Int)= 0.00000236 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81218 0.00141 0.00379 0.00352 0.00731 2.81949 R2 2.63886 -0.00144 0.00023 -0.00397 -0.00374 2.63512 R3 2.26274 0.00043 0.00116 -0.00082 0.00034 2.26308 R4 2.52670 -0.00146 0.00130 -0.00582 -0.00452 2.52218 R5 2.04535 -0.00007 0.00001 -0.00023 -0.00022 2.04512 R6 2.81223 0.00140 0.00379 0.00350 0.00729 2.81952 R7 2.04534 -0.00007 0.00001 -0.00023 -0.00022 2.04512 R8 2.63872 -0.00142 0.00024 -0.00391 -0.00367 2.63505 R9 2.26276 0.00042 0.00116 -0.00083 0.00032 2.26309 A1 1.87432 0.00084 0.00011 0.00346 0.00357 1.87789 A2 2.26601 -0.00009 -0.00108 -0.00039 -0.00147 2.26454 A3 2.14286 -0.00076 0.00097 -0.00307 -0.00210 2.14076 A4 1.88943 -0.00051 -0.00044 -0.00159 -0.00202 1.88741 A5 2.13844 -0.00050 -0.00239 -0.00467 -0.00707 2.13137 A6 2.25532 0.00102 0.00283 0.00625 0.00908 2.26440 A7 1.88944 -0.00052 -0.00042 -0.00161 -0.00203 1.88741 A8 2.25531 0.00102 0.00283 0.00627 0.00910 2.26440 A9 2.13844 -0.00050 -0.00240 -0.00466 -0.00707 2.13137 A10 1.87433 0.00085 0.00010 0.00347 0.00357 1.87790 A11 2.26594 -0.00008 -0.00107 -0.00038 -0.00145 2.26450 A12 2.14292 -0.00076 0.00097 -0.00310 -0.00213 2.14079 A13 1.89727 -0.00066 0.00065 -0.00374 -0.00310 1.89417 D1 -0.00008 0.00000 -0.00003 0.00028 0.00026 0.00017 D2 3.14152 0.00000 -0.00002 0.00025 0.00023 -3.14143 D3 -3.14151 0.00000 0.00002 -0.00025 -0.00024 3.14144 D4 0.00010 -0.00001 0.00002 -0.00029 -0.00027 -0.00017 D5 0.00009 -0.00001 0.00003 -0.00031 -0.00028 -0.00019 D6 3.14153 0.00000 -0.00001 0.00018 0.00017 -3.14148 D7 0.00004 0.00000 0.00001 -0.00014 -0.00013 -0.00009 D8 -3.14156 0.00000 0.00000 -0.00008 -0.00008 3.14154 D9 -3.14157 0.00000 0.00000 -0.00010 -0.00010 3.14152 D10 0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00003 D11 0.00001 0.00000 0.00001 -0.00005 -0.00004 -0.00003 D12 3.14152 0.00000 -0.00001 0.00017 0.00016 -3.14150 D13 -3.14157 0.00000 0.00001 -0.00010 -0.00009 3.14153 D14 -0.00006 0.00000 0.00000 0.00012 0.00011 0.00005 D15 -0.00007 0.00000 -0.00002 0.00023 0.00021 0.00014 D16 -3.14158 0.00000 -0.00001 0.00003 0.00002 -3.14156 Item Value Threshold Converged? Maximum Force 0.001456 0.000450 NO RMS Force 0.000663 0.000300 NO Maximum Displacement 0.012620 0.001800 NO RMS Displacement 0.003935 0.001200 NO Predicted change in Energy=-3.818120D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.993909 0.275352 0.000059 2 6 0 0.497581 0.314709 0.000030 3 6 0 0.879533 1.593570 0.000013 4 6 0 -0.346092 2.444438 -0.000092 5 8 0 -1.450352 1.592977 -0.000172 6 1 0 1.096953 -0.586391 0.000040 7 1 0 1.874908 2.018373 0.000031 8 8 0 -1.735103 -0.665291 -0.000059 9 8 0 -0.449978 3.637499 -0.000218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492010 0.000000 3 C 2.290739 1.334680 0.000000 4 C 2.263759 2.290749 1.492024 0.000000 5 O 1.394445 2.329895 2.329885 1.394409 0.000000 6 H 2.261483 1.082233 2.190776 3.356829 3.352373 7 H 3.356819 2.190776 1.082233 2.261498 3.352360 8 O 1.197571 2.438294 3.455253 3.405843 2.276149 9 O 3.405862 3.455257 2.438288 1.197575 2.276141 6 7 8 9 6 H 0.000000 7 H 2.718457 0.000000 8 O 2.833155 4.498247 0.000000 9 O 4.498248 2.833137 4.490607 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] 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 1.131886 -0.158855 0.000129 2 6 0 0.667343 1.258993 0.000100 3 6 0 -0.667337 1.258990 0.000082 4 6 0 -1.131873 -0.158875 -0.000023 5 8 0 -0.000009 -0.973282 -0.000103 6 1 0 1.359230 2.091172 0.000109 7 1 0 -1.359227 2.091166 0.000100 8 8 0 2.245300 -0.599859 0.000010 9 8 0 -2.245306 -0.599842 -0.000149 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8341541 2.4481518 1.8024666 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.3233282567 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= 109 RedAO= T EigKep= 1.17D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\reaction\reactant 2_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000012 0.000004 -0.000004 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18959936. 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) = -379.289540823 A.U. after 8 cycles NFock= 8 Conv=0.83D-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 0.000056332 0.000280517 -0.000043394 2 6 -0.000713466 -0.000757167 0.000013896 3 6 -0.000185054 0.001025851 0.000002234 4 6 -0.000090052 -0.000260237 -0.000009657 5 8 0.001112911 -0.000340406 0.000018863 6 1 -0.000149264 -0.000100617 0.000002071 7 1 -0.000070119 0.000165894 -0.000001968 8 8 -0.000057074 -0.000267545 0.000014535 9 8 0.000095786 0.000253710 0.000003420 ------------------------------------------------------------------- Cartesian Forces: Max 0.001112911 RMS 0.000379916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001046255 RMS 0.000281314 Search for a local minimum. Step number 5 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.38D-05 DEPred=-3.82D-05 R= 8.84D-01 TightC=F SS= 1.41D+00 RLast= 2.18D-02 DXNew= 9.3957D-01 6.5510D-02 Trust test= 8.84D-01 RLast= 2.18D-02 DXMaxT set to 5.59D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01718 0.01816 0.01967 0.02066 0.02190 Eigenvalues --- 0.02214 0.10161 0.16000 0.22754 0.25000 Eigenvalues --- 0.25327 0.26117 0.35286 0.35307 0.35870 Eigenvalues --- 0.42551 0.44826 0.47407 0.49416 0.80209 Eigenvalues --- 0.85921 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.53494575D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88844 0.11156 Iteration 1 RMS(Cart)= 0.00101674 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81949 -0.00056 -0.00082 -0.00006 -0.00088 2.81861 R2 2.63512 -0.00033 0.00042 -0.00138 -0.00097 2.63415 R3 2.26308 0.00025 -0.00004 0.00032 0.00029 2.26337 R4 2.52218 0.00105 0.00050 0.00150 0.00200 2.52418 R5 2.04512 0.00000 0.00002 -0.00006 -0.00003 2.04509 R6 2.81952 -0.00056 -0.00081 -0.00008 -0.00089 2.81863 R7 2.04512 0.00000 0.00002 -0.00006 -0.00004 2.04509 R8 2.63505 -0.00032 0.00041 -0.00135 -0.00094 2.63411 R9 2.26309 0.00024 -0.00004 0.00032 0.00028 2.26337 A1 1.87789 -0.00030 -0.00040 -0.00047 -0.00087 1.87702 A2 2.26454 0.00001 0.00016 -0.00018 -0.00002 2.26452 A3 2.14076 0.00029 0.00023 0.00065 0.00089 2.14164 A4 1.88741 -0.00003 0.00023 -0.00026 -0.00004 1.88737 A5 2.13137 -0.00017 0.00079 -0.00199 -0.00120 2.13017 A6 2.26440 0.00020 -0.00101 0.00225 0.00124 2.26564 A7 1.88741 -0.00004 0.00023 -0.00027 -0.00004 1.88737 A8 2.26440 0.00020 -0.00101 0.00225 0.00124 2.26564 A9 2.13137 -0.00017 0.00079 -0.00199 -0.00120 2.13018 A10 1.87790 -0.00030 -0.00040 -0.00047 -0.00087 1.87703 A11 2.26450 0.00002 0.00016 -0.00017 0.00000 2.26449 A12 2.14079 0.00028 0.00024 0.00064 0.00087 2.14166 A13 1.89417 0.00068 0.00035 0.00147 0.00181 1.89599 D1 0.00017 -0.00001 -0.00003 -0.00038 -0.00041 -0.00024 D2 -3.14143 -0.00001 -0.00003 -0.00033 -0.00036 3.14139 D3 3.14144 0.00001 0.00003 0.00032 0.00034 -3.14140 D4 -0.00017 0.00001 0.00003 0.00036 0.00039 0.00023 D5 -0.00019 0.00001 0.00003 0.00039 0.00043 0.00024 D6 -3.14148 -0.00001 -0.00002 -0.00024 -0.00026 3.14144 D7 -0.00009 0.00001 0.00001 0.00021 0.00023 0.00014 D8 3.14154 0.00000 0.00001 0.00012 0.00013 -3.14151 D9 3.14152 0.00000 0.00001 0.00016 0.00017 -3.14149 D10 -0.00003 0.00000 0.00001 0.00007 0.00008 0.00004 D11 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D12 -3.14150 0.00000 -0.00002 -0.00016 -0.00018 3.14150 D13 3.14153 0.00000 0.00001 0.00011 0.00012 -3.14154 D14 0.00005 0.00000 -0.00001 -0.00008 -0.00010 -0.00004 D15 0.00014 -0.00001 -0.00002 -0.00027 -0.00029 -0.00015 D16 -3.14156 0.00000 0.00000 -0.00010 -0.00010 3.14153 Item Value Threshold Converged? Maximum Force 0.001046 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.003365 0.001800 NO RMS Displacement 0.001017 0.001200 YES Predicted change in Energy=-3.520001D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.993763 0.274967 -0.000180 2 6 0 0.497265 0.314251 0.000035 3 6 0 0.879523 1.594127 -0.000051 4 6 0 -0.345749 2.444681 -0.000127 5 8 0 -1.448842 1.592523 -0.000078 6 1 0 1.095510 -0.587575 0.000190 7 1 0 1.874355 2.020153 -0.000021 8 8 0 -1.735070 -0.665778 -0.000009 9 8 0 -0.449689 3.637888 -0.000128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491545 0.000000 3 C 2.291154 1.335741 0.000000 4 C 2.264417 2.291158 1.491554 0.000000 5 O 1.393934 2.328371 2.328366 1.393911 0.000000 6 H 2.260318 1.082214 2.192368 3.357351 3.350605 7 H 3.357346 2.192368 1.082214 2.260328 3.350597 8 O 1.197722 2.437987 3.455904 3.406636 2.276368 9 O 3.406649 3.455905 2.437983 1.197725 2.276362 6 7 8 9 6 H 0.000000 7 H 2.721553 0.000000 8 O 2.831660 4.499131 0.000000 9 O 4.499131 2.831650 4.491519 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] 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 1.132213 -0.158888 -0.000110 2 6 0 0.667872 1.258537 0.000105 3 6 0 -0.667869 1.258536 0.000019 4 6 0 -1.132204 -0.158900 -0.000057 5 8 0 -0.000005 -0.971990 -0.000008 6 1 0 1.360777 2.089844 0.000260 7 1 0 -1.360776 2.089841 0.000048 8 8 0 2.245758 -0.599972 0.000061 9 8 0 -2.245761 -0.599963 -0.000058 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8409961 2.4468607 1.8022419 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.3301070420 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= 109 RedAO= T EigKep= 1.17D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\reaction\reactant 2_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000017 -0.000007 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18959936. 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) = -379.289544414 A.U. after 8 cycles NFock= 8 Conv=0.51D-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 0.000205701 0.000217952 0.000058465 2 6 -0.000155825 0.000165654 -0.000019538 3 6 -0.000224448 -0.000052535 -0.000000003 4 6 0.000062808 -0.000289967 0.000004512 5 8 0.000110565 -0.000038345 -0.000022206 6 1 -0.000003326 -0.000016805 -0.000002992 7 1 0.000006317 0.000015898 0.000003085 8 8 -0.000005680 -0.000019022 -0.000019510 9 8 0.000003888 0.000017169 -0.000001815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289967 RMS 0.000105830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000216026 RMS 0.000070774 Search for a local minimum. Step number 6 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.59D-06 DEPred=-3.52D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.57D-03 DXNew= 9.3957D-01 1.3722D-02 Trust test= 1.02D+00 RLast= 4.57D-03 DXMaxT set to 5.59D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.01719 0.01816 0.01970 0.02071 0.02191 Eigenvalues --- 0.02223 0.10474 0.16000 0.22754 0.25000 Eigenvalues --- 0.25392 0.27010 0.34343 0.35306 0.35365 Eigenvalues --- 0.37539 0.42559 0.47406 0.56118 0.80209 Eigenvalues --- 0.88210 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.00174756D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02193 -0.02129 -0.00065 Iteration 1 RMS(Cart)= 0.00024983 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81861 -0.00021 -0.00001 -0.00060 -0.00061 2.81800 R2 2.63415 -0.00016 -0.00002 -0.00038 -0.00040 2.63375 R3 2.26337 0.00002 0.00001 0.00013 0.00013 2.26350 R4 2.52418 -0.00019 0.00004 -0.00025 -0.00021 2.52398 R5 2.04509 0.00001 0.00000 0.00003 0.00003 2.04512 R6 2.81863 -0.00022 -0.00001 -0.00060 -0.00062 2.81801 R7 2.04509 0.00001 0.00000 0.00003 0.00003 2.04512 R8 2.63411 -0.00016 -0.00002 -0.00036 -0.00038 2.63373 R9 2.26337 0.00002 0.00001 0.00012 0.00013 2.26350 A1 1.87702 0.00004 -0.00002 0.00013 0.00011 1.87713 A2 2.26452 -0.00003 0.00000 -0.00008 -0.00008 2.26443 A3 2.14164 -0.00001 0.00002 -0.00004 -0.00003 2.14162 A4 1.88737 -0.00001 0.00000 -0.00004 -0.00005 1.88733 A5 2.13017 -0.00001 -0.00003 -0.00004 -0.00007 2.13010 A6 2.26564 0.00002 0.00003 0.00008 0.00012 2.26576 A7 1.88737 -0.00001 0.00000 -0.00004 -0.00004 1.88732 A8 2.26564 0.00002 0.00003 0.00008 0.00012 2.26576 A9 2.13018 -0.00001 -0.00003 -0.00004 -0.00007 2.13010 A10 1.87703 0.00004 -0.00002 0.00012 0.00011 1.87714 A11 2.26449 -0.00003 0.00000 -0.00007 -0.00007 2.26442 A12 2.14166 -0.00001 0.00002 -0.00005 -0.00003 2.14163 A13 1.89599 -0.00006 0.00004 -0.00017 -0.00013 1.89586 D1 -0.00024 0.00001 -0.00001 0.00065 0.00064 0.00040 D2 3.14139 0.00001 -0.00001 0.00054 0.00053 -3.14126 D3 -3.14140 -0.00001 0.00001 -0.00050 -0.00049 3.14129 D4 0.00023 -0.00001 0.00001 -0.00061 -0.00060 -0.00037 D5 0.00024 -0.00001 0.00001 -0.00061 -0.00060 -0.00036 D6 3.14144 0.00001 -0.00001 0.00044 0.00043 -3.14131 D7 0.00014 -0.00001 0.00000 -0.00042 -0.00041 -0.00027 D8 -3.14151 0.00000 0.00000 -0.00025 -0.00025 3.14143 D9 -3.14149 -0.00001 0.00000 -0.00029 -0.00029 3.14140 D10 0.00004 0.00000 0.00000 -0.00013 -0.00013 -0.00008 D11 0.00000 0.00000 0.00000 0.00005 0.00005 0.00005 D12 3.14150 0.00001 0.00000 0.00021 0.00021 -3.14148 D13 -3.14154 0.00000 0.00000 -0.00010 -0.00010 3.14155 D14 -0.00004 0.00000 0.00000 0.00006 0.00006 0.00002 D15 -0.00015 0.00001 -0.00001 0.00036 0.00036 0.00020 D16 3.14153 0.00000 0.00000 0.00022 0.00022 -3.14144 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.000692 0.001800 YES RMS Displacement 0.000250 0.001200 YES Predicted change in Energy=-2.569410D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4915 -DE/DX = -0.0002 ! ! R2 R(1,5) 1.3939 -DE/DX = -0.0002 ! ! R3 R(1,8) 1.1977 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3357 -DE/DX = -0.0002 ! ! R5 R(2,6) 1.0822 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4916 -DE/DX = -0.0002 ! ! R7 R(3,7) 1.0822 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3939 -DE/DX = -0.0002 ! ! R9 R(4,9) 1.1977 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.5455 -DE/DX = 0.0 ! ! A2 A(2,1,8) 129.7474 -DE/DX = 0.0 ! ! A3 A(5,1,8) 122.7071 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.1384 -DE/DX = 0.0 ! ! A5 A(1,2,6) 122.0498 -DE/DX = 0.0 ! ! A6 A(3,2,6) 129.8117 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.1382 -DE/DX = 0.0 ! ! A8 A(2,3,7) 129.8117 -DE/DX = 0.0 ! ! A9 A(4,3,7) 122.0501 -DE/DX = 0.0 ! ! A10 A(3,4,5) 107.5459 -DE/DX = 0.0 ! ! A11 A(3,4,9) 129.7459 -DE/DX = 0.0 ! ! A12 A(5,4,9) 122.7082 -DE/DX = 0.0 ! ! A13 A(1,5,4) 108.632 -DE/DX = -0.0001 ! ! D1 D(5,1,2,3) -0.0136 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) -180.0115 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 180.0109 -DE/DX = 0.0 ! ! D4 D(8,1,2,6) 0.013 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 0.0135 -DE/DX = 0.0 ! ! D6 D(8,1,5,4) -180.0089 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.008 -DE/DX = 0.0 ! ! D8 D(1,2,3,7) 180.0048 -DE/DX = 0.0 ! ! D9 D(6,2,3,4) 180.0057 -DE/DX = 0.0 ! ! D10 D(6,2,3,7) 0.0025 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0001 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) -180.0053 -DE/DX = 0.0 ! ! D13 D(7,3,4,5) 180.0031 -DE/DX = 0.0 ! ! D14 D(7,3,4,9) -0.0024 -DE/DX = 0.0 ! ! D15 D(3,4,5,1) -0.0088 -DE/DX = 0.0 ! ! D16 D(9,4,5,1) -180.0038 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.993763 0.274967 -0.000180 2 6 0 0.497265 0.314251 0.000035 3 6 0 0.879523 1.594127 -0.000051 4 6 0 -0.345749 2.444681 -0.000127 5 8 0 -1.448842 1.592523 -0.000078 6 1 0 1.095510 -0.587575 0.000190 7 1 0 1.874355 2.020153 -0.000021 8 8 0 -1.735070 -0.665778 -0.000009 9 8 0 -0.449689 3.637888 -0.000128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491545 0.000000 3 C 2.291154 1.335741 0.000000 4 C 2.264417 2.291158 1.491554 0.000000 5 O 1.393934 2.328371 2.328366 1.393911 0.000000 6 H 2.260318 1.082214 2.192368 3.357351 3.350605 7 H 3.357346 2.192368 1.082214 2.260328 3.350597 8 O 1.197722 2.437987 3.455904 3.406636 2.276368 9 O 3.406649 3.455905 2.437983 1.197725 2.276362 6 7 8 9 6 H 0.000000 7 H 2.721553 0.000000 8 O 2.831660 4.499131 0.000000 9 O 4.499131 2.831650 4.491519 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] 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 1.132213 -0.158888 -0.000110 2 6 0 0.667872 1.258537 0.000105 3 6 0 -0.667869 1.258536 0.000019 4 6 0 -1.132204 -0.158900 -0.000057 5 8 0 -0.000005 -0.971990 -0.000008 6 1 0 1.360777 2.089844 0.000260 7 1 0 -1.360776 2.089841 0.000048 8 8 0 2.245758 -0.599972 0.000061 9 8 0 -2.245761 -0.599963 -0.000058 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8409961 2.4468607 1.8022419 ********************************************************************** 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) (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) (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 -- -19.22788 -19.18061 -19.18060 -10.35458 -10.35456 Alpha occ. eigenvalues -- -10.25827 -10.25740 -1.15239 -1.08989 -1.05185 Alpha occ. eigenvalues -- -0.85807 -0.70965 -0.64280 -0.60596 -0.52409 Alpha occ. eigenvalues -- -0.50816 -0.48823 -0.47200 -0.45195 -0.42648 Alpha occ. eigenvalues -- -0.42005 -0.34697 -0.33138 -0.32676 -0.29929 Alpha virt. eigenvalues -- -0.11709 0.02374 0.05098 0.08978 0.12213 Alpha virt. eigenvalues -- 0.14134 0.18405 0.21116 0.27813 0.29612 Alpha virt. eigenvalues -- 0.38949 0.39405 0.46759 0.48048 0.49205 Alpha virt. eigenvalues -- 0.55427 0.55906 0.58264 0.59881 0.62349 Alpha virt. eigenvalues -- 0.63884 0.64863 0.74304 0.75737 0.79810 Alpha virt. eigenvalues -- 0.80610 0.84890 0.89710 0.92558 0.95136 Alpha virt. eigenvalues -- 0.96286 0.99206 1.01921 1.02245 1.07468 Alpha virt. eigenvalues -- 1.12092 1.12776 1.29047 1.31584 1.34276 Alpha virt. eigenvalues -- 1.35567 1.41023 1.46618 1.49167 1.50477 Alpha virt. eigenvalues -- 1.59348 1.70037 1.73196 1.73911 1.76512 Alpha virt. eigenvalues -- 1.76953 1.77830 1.78241 1.79943 1.90502 Alpha virt. eigenvalues -- 1.92698 1.97051 2.03880 2.05340 2.10172 Alpha virt. eigenvalues -- 2.22291 2.24731 2.27940 2.30499 2.49391 Alpha virt. eigenvalues -- 2.50480 2.59189 2.61025 2.61885 2.66433 Alpha virt. eigenvalues -- 2.73529 2.79871 2.90826 2.95312 3.00310 Alpha virt. eigenvalues -- 3.12258 3.20084 3.93495 3.97138 4.07746 Alpha virt. eigenvalues -- 4.31333 4.33407 4.42563 4.78272 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.302672 0.337146 -0.028220 -0.037975 0.228899 -0.027251 2 C 0.337146 5.221251 0.464590 -0.028220 -0.097145 0.357994 3 C -0.028220 0.464590 5.221258 0.337146 -0.097145 -0.029647 4 C -0.037975 -0.028220 0.337146 4.302664 0.228906 0.004135 5 O 0.228899 -0.097145 -0.097145 0.228906 8.317105 0.002359 6 H -0.027251 0.357994 -0.029647 0.004135 0.002359 0.501434 7 H 0.004135 -0.029648 0.357995 -0.027250 0.002359 -0.001869 8 O 0.608672 -0.069310 0.004174 -0.000108 -0.062846 -0.000040 9 O -0.000108 0.004174 -0.069313 0.608667 -0.062845 -0.000037 7 8 9 1 C 0.004135 0.608672 -0.000108 2 C -0.029648 -0.069310 0.004174 3 C 0.357995 0.004174 -0.069313 4 C -0.027250 -0.000108 0.608667 5 O 0.002359 -0.062846 -0.062845 6 H -0.001869 -0.000040 -0.000037 7 H 0.501433 -0.000037 -0.000040 8 O -0.000037 7.933810 -0.000026 9 O -0.000040 -0.000026 7.933824 Mulliken charges: 1 1 C 0.612029 2 C -0.160834 3 C -0.160838 4 C 0.612034 5 O -0.459648 6 H 0.192921 7 H 0.192922 8 O -0.414290 9 O -0.414297 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.612029 2 C 0.032088 3 C 0.032084 4 C 0.612034 5 O -0.459648 8 O -0.414290 9 O -0.414297 Electronic spatial extent (au): = 611.8345 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 4.0718 Z= -0.0001 Tot= 4.0718 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.9536 YY= -35.6262 ZZ= -36.7079 XY= 0.0000 XZ= -0.0003 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1910 YY= 4.1364 ZZ= 3.0547 XY= 0.0000 XZ= -0.0003 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0006 YYY= 4.4550 ZZZ= -0.0003 XYY= 0.0000 XXY= 11.1324 XXZ= 0.0002 XZZ= 0.0000 YZZ= -4.2883 YYZ= 0.0012 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -547.8791 YYYY= -199.2119 ZZZZ= -31.0854 XXXY= -0.0003 XXXZ= -0.0064 YYYX= -0.0002 YYYZ= -0.0017 ZZZX= -0.0047 ZZZY= -0.0045 XXYY= -108.5125 XXZZ= -80.9097 YYZZ= -43.5580 XXYZ= -0.0005 YYXZ= -0.0005 ZZXY= -0.0001 N-N= 2.743301070420D+02 E-N=-1.436203204637D+03 KE= 3.759843794089D+02 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RB3LYP|6-31G(d)|C4H2O3|AAC211|24-O ct-2013|0||# opt b3lyp/6-31g(d) geom=connectivity||Title Card Required ||0,1|C,-0.9937626349,0.2749665936,-0.0001801938|C,0.4972652566,0.3142 512674,0.0000352537|C,0.8795233029,1.5941273507,-0.0000510139|C,-0.345 7487004,2.4446808678,-0.000127327|O,-1.448841679,1.5925228215,-0.00007 83562|H,1.0955097968,-0.5875754368,0.000190394|H,1.8743547441,2.020153 4839,-0.0000214218|O,-1.7350703374,-0.6657782338,-0.0000091954|O,-0.44 96886986,3.6378876957,-0.0001278596||Version=EM64W-G09RevD.01|State=1- A|HF=-379.2895444|RMSD=5.119e-009|RMSF=1.058e-004|Dipole=1.5349568,-0. 4584857,-0.000058|Quadrupole=2.385583,-4.6566527,2.2710698,-2.3092688, 0.0004098,0.0001348|PG=C01 [X(C4H2O3)]||@ MISERY NO LONGER LOVES COMPANY. NOWADAYS IT INSISTS ON IT. -- BAKER'S LAW Job cpu time: 0 days 0 hours 1 minutes 3.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 24 14:44:56 2013.