Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8424. 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 23-Mar-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Cyclohexadiene and di oxole\CP2215_B3LYP_dioxole.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,noeigen) freq b3lyp/6-31g(d) geom=connectivity integral= grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,11=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=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,11=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; 1/11=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.04888 -0.36783 0.10541 C 0.87407 1.07999 0.10541 C -0.20175 1.88554 0.10512 H -1.44287 -0.89353 1.00825 H 1.92386 1.37648 0.10569 H -0.2131 2.97634 0.1054 H -1.44309 -0.89509 -0.79649 O 0.48684 -0.36783 0.10541 O -1.48165 1.10566 0.10428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1166 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.1166 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.5357 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.5357 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.344 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0909 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.4987 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0909 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.4988 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 107.8319 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 110.6623 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 110.6643 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 110.673 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 110.6696 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 106.3677 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 127.4035 calculate D2E/DX2 analytically ! ! A8 A(3,2,8) 111.8518 calculate D2E/DX2 analytically ! ! A9 A(5,2,8) 120.7447 calculate D2E/DX2 analytically ! ! A10 A(2,3,6) 127.4219 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 111.8196 calculate D2E/DX2 analytically ! ! A12 A(6,3,9) 120.7585 calculate D2E/DX2 analytically ! ! A13 A(1,8,2) 104.9736 calculate D2E/DX2 analytically ! ! A14 A(1,9,3) 104.9874 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,2) -120.2106 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,2) 120.3109 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,2) 0.0439 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,3) 120.1962 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,3) -120.3261 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,3) -0.057 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) -0.0188 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,9) 179.9795 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,6) 179.9769 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,9) -0.0248 calculate D2E/DX2 analytically ! ! D11 D(3,2,8,1) -0.0132 calculate D2E/DX2 analytically ! ! D12 D(5,2,8,1) 179.9828 calculate D2E/DX2 analytically ! ! D13 D(2,3,9,1) 0.0519 calculate D2E/DX2 analytically ! ! D14 D(6,3,9,1) -179.9497 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 -1.048883 -0.367832 0.105408 2 6 0 0.874070 1.079988 0.105408 3 6 0 -0.201746 1.885545 0.105120 4 1 0 -1.442872 -0.893525 1.008254 5 1 0 1.923857 1.376476 0.105690 6 1 0 -0.213103 2.976341 0.105402 7 1 0 -1.443085 -0.895091 -0.796494 8 8 0 0.486842 -0.367832 0.105408 9 8 0 -1.481653 1.105664 0.104278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.407059 0.000000 3 C 2.407353 1.343987 0.000000 4 H 1.116562 3.174603 3.174787 0.000000 5 H 3.446708 1.090852 2.185713 4.159614 0.000000 6 H 3.447031 2.185887 1.090855 4.159728 2.669488 7 H 1.116613 3.175464 3.175810 1.804749 4.160559 8 O 1.535725 1.498709 2.356239 2.194375 2.260005 9 O 1.535735 2.355863 1.498792 2.194410 3.416261 6 7 8 9 6 H 0.000000 7 H 4.161040 0.000000 8 O 3.416638 2.194549 0.000000 9 O 2.260233 2.194515 2.458895 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.250086 -0.000700 0.000289 2 6 0 -1.060904 0.672542 -0.000035 3 6 0 -1.061937 -0.671445 0.000187 4 1 0 1.907007 -0.001148 0.903154 5 1 0 -1.926943 1.335818 -0.000031 6 1 0 -1.928784 -1.333669 0.000694 7 1 0 1.908442 -0.001065 -0.901594 8 8 0 0.330550 1.229302 -0.000205 9 8 0 0.329051 -1.229592 -0.000402 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8445776 7.6876117 3.9831013 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.362319978858 -0.001322483436 0.000545302689 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.362319978858 -0.001322483436 0.000545302689 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.362319978858 -0.001322483436 0.000545302689 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.362319978858 -0.001322483436 0.000545302689 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.004818829922 1.270920262089 -0.000066828530 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.004818829922 1.270920262089 -0.000066828530 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.004818829922 1.270920262089 -0.000066828530 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.004818829922 1.270920262089 -0.000066828530 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.006770163408 -1.268847134390 0.000352597030 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.006770163408 -1.268847134390 0.000352597030 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.006770163408 -1.268847134390 0.000352597030 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.006770163408 -1.268847134390 0.000352597030 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 3.603720034710 -0.002168818888 1.706714203297 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 3.603720034710 -0.002168818888 1.706714203297 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -3.641394996437 2.524329812200 -0.000058019372 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -3.641394996437 2.524329812200 -0.000058019372 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -3.644873314649 -2.520270023726 0.001311829280 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -3.644873314649 -2.520270023726 0.001311829280 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 3.606432266782 -0.002013393970 -1.703765481231 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 3.606432266782 -0.002013393970 -1.703765481231 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 0.624649510728 2.323044729569 -0.000388164833 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 0.624649510728 2.323044729569 -0.000388164833 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 0.624649510728 2.323044729569 -0.000388164833 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 0.624649510728 2.323044729569 -0.000388164833 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 0.621816751325 -2.323592409718 -0.000760455055 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 0.621816751325 -2.323592409718 -0.000760455055 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 0.621816751325 -2.323592409718 -0.000760455055 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 0.621816751325 -2.323592409718 -0.000760455055 0.8000000000D+00 0.1000000000D+01 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 167.5095130989 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= 3.00D-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=7023223. 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) = -267.079997791 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0119 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 83 NOA= 19 NOB= 19 NVA= 64 NVB= 64 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=6983111. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 24 vectors produced by pass 0 Test12= 4.05D-15 3.33D-09 XBig12= 1.11D-01 1.48D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.05D-15 3.33D-09 XBig12= 4.93D-02 9.86D-02. 24 vectors produced by pass 2 Test12= 4.05D-15 3.33D-09 XBig12= 9.71D-04 7.69D-03. 24 vectors produced by pass 3 Test12= 4.05D-15 3.33D-09 XBig12= 8.67D-06 5.60D-04. 24 vectors produced by pass 4 Test12= 4.05D-15 3.33D-09 XBig12= 2.14D-08 3.83D-05. 24 vectors produced by pass 5 Test12= 4.05D-15 3.33D-09 XBig12= 1.94D-11 9.28D-07. 2 vectors produced by pass 6 Test12= 4.05D-15 3.33D-09 XBig12= 1.38D-14 2.68D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 146 with 24 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18002 -19.17998 -10.30686 -10.24864 -10.24783 Alpha occ. eigenvalues -- -1.03943 -0.96720 -0.75959 -0.65389 -0.58717 Alpha occ. eigenvalues -- -0.51320 -0.47151 -0.43856 -0.43756 -0.38470 Alpha occ. eigenvalues -- -0.34632 -0.33993 -0.32289 -0.20920 Alpha virt. eigenvalues -- 0.02612 0.06040 0.07909 0.10519 0.12261 Alpha virt. eigenvalues -- 0.13576 0.14719 0.15691 0.27204 0.36389 Alpha virt. eigenvalues -- 0.48652 0.51470 0.51961 0.52186 0.58558 Alpha virt. eigenvalues -- 0.61175 0.62694 0.64805 0.69780 0.79005 Alpha virt. eigenvalues -- 0.80764 0.81932 0.86986 0.89678 0.96120 Alpha virt. eigenvalues -- 0.97902 1.03911 1.05427 1.09991 1.12988 Alpha virt. eigenvalues -- 1.19869 1.31230 1.41240 1.41644 1.44817 Alpha virt. eigenvalues -- 1.52837 1.57840 1.65420 1.68241 1.74885 Alpha virt. eigenvalues -- 1.78923 1.86278 1.86365 1.93718 1.94337 Alpha virt. eigenvalues -- 2.03742 2.10897 2.14752 2.16361 2.28225 Alpha virt. eigenvalues -- 2.32741 2.44025 2.51042 2.57296 2.65619 Alpha virt. eigenvalues -- 2.68934 2.75640 2.80683 3.03609 3.82572 Alpha virt. eigenvalues -- 3.91154 4.10282 4.26767 4.32492 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.18002 -19.17998 -10.30686 -10.24864 -10.24783 1 1 C 1S 0.00003 0.00003 0.99312 0.00001 0.00000 2 2S 0.00006 0.00006 0.04779 -0.00042 0.00000 3 2PX -0.00013 -0.00014 -0.00064 -0.00002 0.00000 4 2PY 0.00022 -0.00021 0.00000 0.00000 -0.00005 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00168 -0.00179 -0.01307 0.00168 0.00000 7 3PX 0.00043 0.00045 0.00025 -0.00126 0.00000 8 3PY -0.00069 0.00065 0.00000 0.00000 -0.00025 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00021 0.00022 -0.00869 0.00020 0.00000 11 4YY 0.00034 0.00036 -0.00878 -0.00002 0.00000 12 4ZZ 0.00007 0.00008 -0.00862 -0.00017 0.00000 13 4XY -0.00020 0.00019 0.00000 0.00000 -0.00001 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00001 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0.00008 -0.00003 67 4XZ 0.00145 0.62614 -0.28651 -0.31367 -0.07287 68 4YZ 0.00041 0.01265 0.41128 -0.34634 -0.47033 69 9 O 1S 0.01834 -0.00002 -0.00007 0.00000 0.00003 70 2S -0.15479 0.00053 -0.00028 0.00002 0.00046 71 2PX -0.01583 0.00022 -0.00004 0.00000 -0.00005 72 2PY -0.10104 0.00023 0.00012 0.00001 0.00008 73 2PZ 0.00009 0.04552 -0.06580 0.08992 -0.06401 74 3S 0.05427 -0.00086 0.00203 -0.00012 -0.00141 75 3PX -0.21804 0.00038 -0.00022 0.00011 0.00041 76 3PY 0.07803 -0.00038 0.00039 0.00000 -0.00058 77 3PZ -0.00037 -0.13062 0.17710 -0.27651 0.20291 78 4XX -0.01347 0.00038 -0.00045 0.00028 -0.00010 79 4YY 0.11400 -0.00028 -0.00058 0.00014 -0.00034 80 4ZZ -0.04251 -0.00010 0.00063 -0.00041 0.00068 81 4XY 0.03371 -0.00066 -0.00025 0.00006 0.00008 82 4XZ 0.00199 0.62368 0.29214 0.31379 -0.07283 83 4YZ 0.00040 -0.01645 0.41100 -0.34671 0.47013 71 72 73 74 75 V V V V V Eigenvalues -- 2.44025 2.51042 2.57296 2.65619 2.68934 1 1 C 1S -0.00001 0.09663 0.05700 -0.00004 -0.00002 2 2S 0.00018 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1 C 1S 1.99198 2 2S 0.71289 3 2PX 0.62654 4 2PY 0.47954 5 2PZ 0.77797 6 3S 0.53002 7 3PX 0.20207 8 3PY 0.12379 9 3PZ 0.31300 10 4XX 0.00377 11 4YY -0.00210 12 4ZZ 0.00581 13 4XY 0.01807 14 4XZ 0.02055 15 4YZ 0.00687 16 2 C 1S 1.99166 17 2S 0.70968 18 2PX 0.59354 19 2PY 0.74941 20 2PZ 0.63143 21 3S 0.48305 22 3PX 0.13244 23 3PY 0.16908 24 3PZ 0.44446 25 4XX 0.01283 26 4YY 0.00568 27 4ZZ -0.02581 28 4XY 0.01638 29 4XZ 0.00584 30 4YZ 0.00815 31 3 C 1S 1.99166 32 2S 0.70969 33 2PX 0.59371 34 2PY 0.74917 35 2PZ 0.63147 36 3S 0.48305 37 3PX 0.13252 38 3PY 0.16894 39 3PZ 0.44451 40 4XX 0.01285 41 4YY 0.00566 42 4ZZ -0.02581 43 4XY 0.01638 44 4XZ 0.00583 45 4YZ 0.00816 46 4 H 1S 0.52841 47 2S 0.30691 48 5 H 1S 0.51866 49 2S 0.30403 50 6 H 1S 0.51864 51 2S 0.30400 52 7 H 1S 0.52838 53 2S 0.30690 54 8 O 1S 1.99264 55 2S 0.91253 56 2PX 0.76692 57 2PY 0.91357 58 2PZ 1.14352 59 3S 1.04469 60 3PX 0.43719 61 3PY 0.57261 62 3PZ 0.71812 63 4XX 0.01056 64 4YY -0.00041 65 4ZZ -0.01809 66 4XY 0.00938 67 4XZ 0.00292 68 4YZ 0.00265 69 9 O 1S 1.99264 70 2S 0.91251 71 2PX 0.76677 72 2PY 0.91370 73 2PZ 1.14354 74 3S 1.04470 75 3PX 0.43709 76 3PY 0.57276 77 3PZ 0.71815 78 4XX 0.01057 79 4YY -0.00043 80 4ZZ -0.01809 81 4XY 0.00939 82 4XZ 0.00292 83 4YZ 0.00265 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.711714 -0.040128 -0.040137 0.352318 0.003984 0.003979 2 C -0.040128 4.836286 0.611888 0.002826 0.364271 -0.041768 3 C -0.040137 0.611888 4.836277 0.002822 -0.041783 0.364275 4 H 0.352318 0.002826 0.002822 0.607655 -0.000083 -0.000083 5 H 0.003984 0.364271 -0.041783 -0.000083 0.519035 0.000921 6 H 0.003979 -0.041768 0.364275 -0.000083 0.000921 0.518949 7 H 0.352353 0.002819 0.002822 -0.068438 -0.000083 -0.000083 8 O 0.233310 0.226314 -0.034637 -0.030851 -0.025849 0.002282 9 O 0.233362 -0.034667 0.226260 -0.030845 0.002286 -0.025830 7 8 9 1 C 0.352353 0.233310 0.233362 2 C 0.002819 0.226314 -0.034667 3 C 0.002822 -0.034637 0.226260 4 H -0.068438 -0.030851 -0.030845 5 H -0.000083 -0.025849 0.002286 6 H -0.000083 0.002282 -0.025830 7 H 0.607491 -0.030793 -0.030804 8 O -0.030793 8.200974 -0.031950 9 O -0.030804 -0.031950 8.201059 Mulliken charges: 1 1 C 0.189245 2 C 0.072159 3 C 0.072214 4 H 0.164679 5 H 0.177301 6 H 0.177358 7 H 0.164717 8 O -0.508801 9 O -0.508873 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.518641 2 C 0.249461 3 C 0.249572 8 O -0.508801 9 O -0.508873 APT charges: 1 1 C -0.486688 2 C -0.344358 3 C -0.344002 4 H 0.481111 5 H 0.584952 6 H 0.585101 7 H 0.481379 8 O -0.478638 9 O -0.478857 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.475802 2 C 0.240594 3 C 0.241099 8 O -0.478638 9 O -0.478857 Electronic spatial extent (au): = 326.3553 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7122 Y= 0.0003 Z= 0.0018 Tot= 0.7122 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.8606 YY= -32.1142 ZZ= -29.8589 XY= -0.0050 XZ= -0.0005 YZ= -0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.7506 YY= -4.5030 ZZ= -2.2477 XY= -0.0050 XZ= -0.0005 YZ= -0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4052 YYY= 0.0113 ZZZ= -0.0005 XYY= -6.9137 XXY= -0.0118 XXZ= 0.0005 XZZ= 3.8449 YZZ= -0.0018 YYZ= 0.0017 XYZ= 0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -179.3724 YYYY= -171.4927 ZZZZ= -33.9910 XXXY= 0.0132 XXXZ= -0.0132 YYYX= -0.0121 YYYZ= -0.0018 ZZZX= 0.0021 ZZZY= 0.0002 XXYY= -52.3404 XXZZ= -40.1205 YYZZ= -34.7105 XXYZ= -0.0036 YYXZ= -0.0012 ZZXY= 0.0004 N-N= 1.675095130989D+02 E-N=-9.596793496909D+02 KE= 2.639484417229D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.180019 29.032082 2 O -19.179982 29.032110 3 O -10.306864 15.893002 4 O -10.248638 15.877915 5 O -10.247827 15.890676 6 O -1.039429 2.310972 7 O -0.967195 2.779451 8 O -0.759587 1.700207 9 O -0.653889 1.807697 10 O -0.587168 1.602884 11 O -0.513195 1.330591 12 O -0.471508 1.172617 13 O -0.438562 1.699783 14 O -0.437559 1.738121 15 O -0.384700 2.022022 16 O -0.346319 1.384141 17 O -0.339928 2.458214 18 O -0.322891 2.245780 19 O -0.209204 1.995955 20 V 0.026116 1.623875 21 V 0.060401 2.004524 22 V 0.079092 2.400151 23 V 0.105195 1.681501 24 V 0.122607 1.189427 25 V 0.135755 1.968370 26 V 0.147186 1.576149 27 V 0.156905 1.109485 28 V 0.272038 2.336576 29 V 0.363885 1.728371 30 V 0.486516 1.842781 31 V 0.514696 2.036720 32 V 0.519609 1.970063 33 V 0.521860 2.415088 34 V 0.585583 1.750757 35 V 0.611750 2.498085 36 V 0.626943 2.176496 37 V 0.648046 1.979758 38 V 0.697797 2.003481 39 V 0.790048 2.560645 40 V 0.807642 2.523033 41 V 0.819325 2.803290 42 V 0.869864 2.452379 43 V 0.896776 2.632873 44 V 0.961203 3.507920 45 V 0.979021 2.518557 46 V 1.039114 2.250068 47 V 1.054274 3.187012 48 V 1.099913 2.704968 49 V 1.129876 2.693824 50 V 1.198694 2.861176 51 V 1.312296 3.327079 52 V 1.412399 2.532759 53 V 1.416442 2.532303 54 V 1.448174 2.655326 55 V 1.528374 2.798231 56 V 1.578401 2.650468 57 V 1.654203 3.171154 58 V 1.682410 2.760479 59 V 1.748850 3.309107 60 V 1.789234 3.334412 61 V 1.862776 3.202465 62 V 1.863647 3.335594 63 V 1.937180 3.544183 64 V 1.943373 3.214642 65 V 2.037424 3.783819 66 V 2.108966 3.576623 67 V 2.147525 3.315123 68 V 2.163612 3.368291 69 V 2.282249 3.504145 70 V 2.327410 3.628571 71 V 2.440249 3.678678 72 V 2.510419 4.125461 73 V 2.572961 4.095617 74 V 2.656188 4.615815 75 V 2.689340 4.274361 76 V 2.756395 4.445963 77 V 2.806832 4.493226 78 V 3.036089 4.692669 79 V 3.825716 10.435184 80 V 3.911535 10.633635 81 V 4.102818 10.007538 82 V 4.267666 10.126313 83 V 4.324921 9.947490 Total kinetic energy from orbitals= 2.639484417229D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 62.333 0.016 75.614 -0.004 -0.003 29.786 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.028805498 0.038503851 -0.000018725 2 6 -0.040562252 -0.031920203 0.000012512 3 6 -0.019213788 -0.048094266 -0.000027933 4 1 0.009591953 0.012809225 -0.006059491 5 1 -0.005360498 -0.012623577 0.000005113 6 1 -0.010597118 -0.008712632 -0.000019821 7 1 0.009615401 0.012851040 0.006057900 8 8 -0.026859553 0.049092166 -0.000023499 9 8 0.054580356 -0.011905605 0.000073945 ------------------------------------------------------------------- Cartesian Forces: Max 0.054580356 RMS 0.023471315 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.064436831 RMS 0.020966323 Search for a local minimum. Step number 1 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00061 0.01042 0.01990 0.02667 0.04550 Eigenvalues --- 0.07812 0.08505 0.09137 0.09523 0.09802 Eigenvalues --- 0.11314 0.15044 0.15714 0.17120 0.27966 Eigenvalues --- 0.28107 0.29141 0.30589 0.35962 0.35993 Eigenvalues --- 0.53868 RFO step: Lambda=-5.96726172D-02 EMin=-6.07561335D-04 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.616 Iteration 1 RMS(Cart)= 0.09289027 RMS(Int)= 0.00470261 Iteration 2 RMS(Cart)= 0.00512877 RMS(Int)= 0.00158795 Iteration 3 RMS(Cart)= 0.00001051 RMS(Int)= 0.00158791 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00158791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11000 -0.01432 0.00000 -0.01568 -0.01568 2.09432 R2 2.11009 -0.01436 0.00000 -0.02315 -0.02315 2.08695 R3 2.90210 -0.05245 0.00000 -0.13004 -0.13041 2.77169 R4 2.90212 -0.05249 0.00000 -0.13020 -0.13058 2.77154 R5 2.53977 -0.02545 0.00000 -0.01714 -0.01668 2.52309 R6 2.06141 -0.00859 0.00000 -0.01366 -0.01366 2.04775 R7 2.83215 -0.06444 0.00000 -0.15269 -0.15252 2.67963 R8 2.06142 -0.00860 0.00000 -0.01367 -0.01367 2.04775 R9 2.83231 -0.06441 0.00000 -0.15273 -0.15257 2.67974 A1 1.88202 0.00968 0.00000 0.01853 0.01846 1.90048 A2 1.93142 -0.00637 0.00000 -0.00529 -0.00399 1.92743 A3 1.93146 -0.00636 0.00000 -0.00522 -0.00391 1.92755 A4 1.93161 -0.00638 0.00000 -0.01369 -0.01278 1.91883 A5 1.93155 -0.00639 0.00000 -0.01367 -0.01277 1.91878 A6 1.85647 0.01536 0.00000 0.01854 0.01431 1.87077 A7 2.22361 0.00952 0.00000 0.03820 0.03932 2.26293 A8 1.95218 0.00300 0.00000 -0.00877 -0.01120 1.94098 A9 2.10739 -0.01252 0.00000 -0.02942 -0.02831 2.07909 A10 2.22393 0.00946 0.00000 0.03806 0.03918 2.26311 A11 1.95162 0.00312 0.00000 -0.00848 -0.01091 1.94071 A12 2.10763 -0.01257 0.00000 -0.02958 -0.02846 2.07917 A13 1.83214 -0.01071 0.00000 -0.00068 -0.00543 1.82670 A14 1.83238 -0.01077 0.00000 -0.00080 -0.00555 1.82682 D1 -2.09807 0.00192 0.00000 0.17138 0.17215 -1.92592 D2 2.09982 -0.00193 0.00000 0.16049 0.15994 2.25976 D3 0.00077 0.00001 0.00000 0.17339 0.17389 0.17466 D4 2.09782 -0.00192 0.00000 -0.17140 -0.17217 1.92565 D5 -2.10009 0.00193 0.00000 -0.16046 -0.15990 -2.25999 D6 -0.00099 -0.00001 0.00000 -0.17337 -0.17386 -0.17485 D7 -0.00033 0.00000 0.00000 0.00001 0.00001 -0.00032 D8 3.14123 0.00000 0.00000 -0.02192 -0.02162 3.11961 D9 3.14119 0.00001 0.00000 0.02204 0.02173 -3.12026 D10 -0.00043 0.00001 0.00000 0.00011 0.00010 -0.00033 D11 -0.00023 -0.00001 0.00000 -0.11200 -0.11042 -0.11065 D12 3.14129 -0.00001 0.00000 -0.09164 -0.09127 3.05002 D13 0.00091 -0.00001 0.00000 0.11184 0.11026 0.11117 D14 -3.14071 -0.00001 0.00000 0.09157 0.09121 -3.04951 Item Value Threshold Converged? Maximum Force 0.064437 0.000450 NO RMS Force 0.020966 0.000300 NO Maximum Displacement 0.256949 0.001800 NO RMS Displacement 0.095233 0.001200 NO Predicted change in Energy=-2.811394D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.005496 -0.309777 0.090693 2 6 0 0.837520 1.038437 0.112102 3 6 0 -0.231317 1.838590 0.111777 4 1 0 -1.341105 -0.757554 1.047310 5 1 0 1.890190 1.290664 0.162204 6 1 0 -0.286065 2.919672 0.161801 7 1 0 -1.437522 -0.887488 -0.745503 8 8 0 0.458620 -0.323761 0.004557 9 8 0 -1.431402 1.090949 0.003532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.283603 0.000000 3 C 2.283698 1.335162 0.000000 4 H 1.108266 2.974324 2.974359 0.000000 5 H 3.309308 1.083625 2.191702 3.926814 0.000000 6 H 3.309377 2.191794 1.083623 3.926732 2.718410 7 H 1.104364 3.101691 3.101832 1.800099 4.079454 8 O 1.466713 1.417997 2.272283 2.124739 2.163472 9 O 1.466637 2.272125 1.418058 2.124756 3.331371 6 7 8 9 6 H 0.000000 7 H 4.079647 0.000000 8 O 3.331537 2.115592 0.000000 9 O 2.163579 2.115492 2.360844 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 1.178374 -0.000289 0.053567 2 6 0 -1.005029 0.667783 0.017837 3 6 0 -1.005430 -0.667379 0.017999 4 1 0 1.712852 -0.000415 1.024436 5 1 0 -1.838611 1.359585 0.045977 6 1 0 -1.839291 -1.358825 0.046568 7 1 0 1.921298 -0.000446 -0.763553 8 8 0 0.315036 1.180385 -0.055535 9 8 0 0.314496 -1.180459 -0.055696 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5128844 8.3144846 4.3353416 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 174.1753260528 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= 2.46D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Cyclohexadiene and dioxole\CP2215_B3LYP_dioxole.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000002 0.004943 -0.000181 Ang= 0.57 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=7023223. 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) = -267.106519022 A.U. after 12 cycles NFock= 12 Conv=0.94D-08 -V/T= 2.0099 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 0.010881522 0.014525018 -0.003575228 2 6 -0.015065200 -0.009289930 -0.000990416 3 6 -0.004683146 -0.017158986 -0.001019926 4 1 0.004360099 0.005825472 -0.002333017 5 1 -0.002310786 -0.006277444 -0.000516838 6 1 -0.005367311 -0.003990121 -0.000537059 7 1 0.004386114 0.005857235 0.002153455 8 8 -0.012425638 0.017474600 0.003381033 9 8 0.020224347 -0.006965843 0.003437996 ------------------------------------------------------------------- Cartesian Forces: Max 0.020224347 RMS 0.008863099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023272509 RMS 0.008225939 Search for a local minimum. Step number 2 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.65D-02 DEPred=-2.81D-02 R= 9.43D-01 TightC=F SS= 1.41D+00 RLast= 5.48D-01 DXNew= 5.0454D-01 1.6453D+00 Trust test= 9.43D-01 RLast= 5.48D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00061 0.01042 0.01989 0.02665 0.04544 Eigenvalues --- 0.07827 0.08492 0.09071 0.09519 0.09800 Eigenvalues --- 0.11310 0.15019 0.15595 0.20580 0.27931 Eigenvalues --- 0.29125 0.29935 0.30763 0.35951 0.35990 Eigenvalues --- 0.53808 RFO step: Lambda=-6.59245603D-03 EMin=-6.09639812D-04 Quartic linear search produced a step of 0.47513. Iteration 1 RMS(Cart)= 0.09176824 RMS(Int)= 0.03053837 Iteration 2 RMS(Cart)= 0.02640352 RMS(Int)= 0.00542738 Iteration 3 RMS(Cart)= 0.00059900 RMS(Int)= 0.00539789 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00539789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09432 -0.00569 -0.00745 -0.01119 -0.01864 2.07568 R2 2.08695 -0.00641 -0.01100 0.00088 -0.01012 2.07683 R3 2.77169 -0.02205 -0.06196 -0.02980 -0.09379 2.67789 R4 2.77154 -0.02205 -0.06204 -0.02932 -0.09340 2.67815 R5 2.52309 -0.00975 -0.00792 -0.00817 -0.01359 2.50950 R6 2.04775 -0.00373 -0.00649 -0.00445 -0.01094 2.03681 R7 2.67963 -0.02327 -0.07247 0.00028 -0.07131 2.60832 R8 2.04775 -0.00373 -0.00649 -0.00444 -0.01093 2.03682 R9 2.67974 -0.02327 -0.07249 -0.00001 -0.07163 2.60811 A1 1.90048 0.00470 0.00877 0.01529 0.02385 1.92434 A2 1.92743 -0.00304 -0.00189 -0.02635 -0.02423 1.90320 A3 1.92755 -0.00304 -0.00186 -0.02662 -0.02447 1.90308 A4 1.91883 -0.00249 -0.00607 0.00566 0.00344 1.92227 A5 1.91878 -0.00249 -0.00607 0.00567 0.00346 1.92224 A6 1.87077 0.00625 0.00680 0.02625 0.01738 1.88815 A7 2.26293 0.00559 0.01868 0.02862 0.05073 2.31366 A8 1.94098 0.00025 -0.00532 0.00061 -0.01207 1.92891 A9 2.07909 -0.00583 -0.01345 -0.02848 -0.03850 2.04058 A10 2.26311 0.00556 0.01862 0.02844 0.05049 2.31360 A11 1.94071 0.00030 -0.00518 0.00086 -0.01169 1.92902 A12 2.07917 -0.00586 -0.01352 -0.02854 -0.03864 2.04053 A13 1.82670 -0.00335 -0.00258 0.02746 0.00798 1.83468 A14 1.82682 -0.00338 -0.00264 0.02738 0.00781 1.83464 D1 -1.92592 0.00157 0.08180 -0.35050 -0.26631 -2.19223 D2 2.25976 -0.00074 0.07599 -0.35637 -0.28261 1.97716 D3 0.17466 -0.00005 0.08262 -0.38188 -0.29929 -0.12463 D4 1.92565 -0.00156 -0.08180 0.35087 0.26667 2.19232 D5 -2.25999 0.00075 -0.07597 0.35657 0.28283 -1.97716 D6 -0.17485 0.00006 -0.08261 0.38208 0.29950 0.12465 D7 -0.00032 0.00000 0.00000 0.00016 0.00016 -0.00016 D8 3.11961 0.00011 -0.01027 0.04244 0.03203 -3.13154 D9 -3.12026 -0.00010 0.01033 -0.04198 -0.03151 3.13141 D10 -0.00033 0.00001 0.00005 0.00030 0.00036 0.00003 D11 -0.11065 0.00048 -0.05246 0.24264 0.18856 0.07791 D12 3.05002 0.00025 -0.04337 0.20476 0.16120 -3.07196 D13 0.11117 -0.00050 0.05239 -0.24315 -0.18912 -0.07795 D14 -3.04951 -0.00026 0.04333 -0.20514 -0.16160 3.07208 Item Value Threshold Converged? Maximum Force 0.023273 0.000450 NO RMS Force 0.008226 0.000300 NO Maximum Displacement 0.319642 0.001800 NO RMS Displacement 0.116961 0.001200 NO Predicted change in Energy=-5.048351D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.979888 -0.275634 0.112194 2 6 0 0.821785 1.023387 0.101823 3 6 0 -0.241375 1.819122 0.101418 4 1 0 -1.385346 -0.816769 0.977794 5 1 0 1.880667 1.221440 0.066159 6 1 0 -0.349760 2.890893 0.065433 7 1 0 -1.326208 -0.738738 -0.822374 8 8 0 0.435666 -0.299837 0.173345 9 8 0 -1.402118 1.075869 0.172680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221168 0.000000 3 C 2.221152 1.327970 0.000000 4 H 1.098402 3.004152 3.004102 0.000000 5 H 3.228951 1.077835 2.204888 3.956289 0.000000 6 H 3.228953 2.204863 1.077838 3.956210 2.786014 7 H 1.099009 2.927985 2.927952 1.802829 3.862103 8 O 1.417081 1.380262 2.225656 2.056804 2.100905 9 O 1.417214 2.225650 1.380154 2.056835 3.287737 6 7 8 9 6 H 0.000000 7 H 3.862107 0.000000 8 O 3.287749 2.070819 0.000000 9 O 2.100779 2.070915 2.295651 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 1.138149 -0.000229 -0.037987 2 6 0 -0.981141 0.664216 -0.011357 3 6 0 -0.981414 -0.663754 -0.011384 4 1 0 1.829415 -0.000475 0.815616 5 1 0 -1.774554 1.393424 -0.033309 6 1 0 -1.775173 -1.392591 -0.033239 7 1 0 1.699938 -0.000375 -0.982557 8 8 0 0.310739 1.147740 0.037370 9 8 0 0.310113 -1.147912 0.037362 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0114440 8.6613191 4.5525108 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 178.3671689026 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Cyclohexadiene and dioxole\CP2215_B3LYP_dioxole.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.000004 -0.008382 0.000007 Ang= -0.96 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=7023223. 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) = -267.109902764 A.U. after 13 cycles NFock= 13 Conv=0.86D-08 -V/T= 2.0084 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 -0.006779549 -0.008988604 0.005506752 2 6 0.003379503 0.004740410 -0.000830181 3 6 0.003634367 0.004614175 -0.000822597 4 1 -0.000953209 -0.001277833 -0.001245889 5 1 0.000324591 0.000072338 0.000196346 6 1 -0.000016866 0.000334193 0.000192504 7 1 -0.000275968 -0.000362275 -0.002117462 8 8 0.006811535 -0.004356168 -0.000434239 9 8 -0.006124404 0.005223764 -0.000445234 ------------------------------------------------------------------- Cartesian Forces: Max 0.008988604 RMS 0.003684191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008651350 RMS 0.002695852 Search for a local minimum. Step number 3 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.38D-03 DEPred=-5.05D-03 R= 6.70D-01 TightC=F SS= 1.41D+00 RLast= 8.04D-01 DXNew= 8.4853D-01 2.4109D+00 Trust test= 6.70D-01 RLast= 8.04D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00062 0.01039 0.01986 0.02662 0.04547 Eigenvalues --- 0.07840 0.08499 0.09001 0.09520 0.09796 Eigenvalues --- 0.11312 0.15027 0.16053 0.22613 0.28003 Eigenvalues --- 0.29132 0.30368 0.35820 0.35991 0.38028 Eigenvalues --- 0.54422 RFO step: Lambda=-8.25888498D-04 EMin=-6.15797026D-04 Quartic linear search produced a step of -0.20779. Iteration 1 RMS(Cart)= 0.08110034 RMS(Int)= 0.04296117 Iteration 2 RMS(Cart)= 0.04000977 RMS(Int)= 0.00425652 Iteration 3 RMS(Cart)= 0.00129054 RMS(Int)= 0.00408779 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00408779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07568 0.00000 0.00387 -0.01353 -0.00966 2.06602 R2 2.07683 0.00204 0.00210 0.00720 0.00930 2.08613 R3 2.67789 0.00865 0.01949 0.00889 0.02647 2.70437 R4 2.67815 0.00860 0.01941 0.00852 0.02602 2.70417 R5 2.50950 0.00222 0.00282 0.00076 0.00597 2.51547 R6 2.03681 0.00033 0.00227 -0.00186 0.00041 2.03722 R7 2.60832 0.00647 0.01482 -0.00134 0.01429 2.62261 R8 2.03682 0.00033 0.00227 -0.00187 0.00040 2.03722 R9 2.60811 0.00652 0.01488 -0.00103 0.01467 2.62279 A1 1.92434 -0.00069 -0.00496 0.00965 0.00446 1.92879 A2 1.90320 0.00197 0.00504 0.00036 0.00922 1.91242 A3 1.90308 0.00197 0.00508 0.00042 0.00932 1.91240 A4 1.92227 -0.00012 -0.00071 0.00435 0.00569 1.92795 A5 1.92224 -0.00013 -0.00072 0.00449 0.00583 1.92807 A6 1.88815 -0.00300 -0.00361 -0.01989 -0.03544 1.85271 A7 2.31366 -0.00026 -0.01054 0.01461 0.00627 2.31993 A8 1.92891 0.00051 0.00251 -0.00345 -0.00612 1.92279 A9 2.04058 -0.00025 0.00800 -0.01158 -0.00139 2.03920 A10 2.31360 -0.00026 -0.01049 0.01470 0.00641 2.32001 A11 1.92902 0.00050 0.00243 -0.00354 -0.00628 1.92274 A12 2.04053 -0.00024 0.00803 -0.01159 -0.00136 2.03917 A13 1.83468 0.00105 -0.00166 -0.01456 -0.02900 1.80568 A14 1.83464 0.00105 -0.00162 -0.01456 -0.02896 1.80568 D1 -2.19223 -0.00081 0.05534 -0.36024 -0.30253 -2.49476 D2 1.97716 -0.00114 0.05872 -0.37510 -0.31768 1.65947 D3 -0.12463 0.00094 0.06219 -0.37088 -0.30648 -0.43111 D4 2.19232 0.00081 -0.05541 0.36025 0.30246 2.49478 D5 -1.97716 0.00113 -0.05877 0.37524 0.31777 -1.65939 D6 0.12465 -0.00094 -0.06223 0.37093 0.30648 0.43112 D7 -0.00016 0.00000 -0.00003 0.00021 0.00017 0.00001 D8 -3.13154 -0.00002 -0.00666 0.05418 0.04748 -3.08406 D9 3.13141 0.00002 0.00655 -0.05387 -0.04730 3.08411 D10 0.00003 0.00000 -0.00008 0.00009 0.00001 0.00004 D11 0.07791 -0.00041 -0.03918 0.23208 0.19279 0.27069 D12 -3.07196 -0.00040 -0.03350 0.18756 0.15389 -2.91807 D13 -0.07795 0.00041 0.03930 -0.23221 -0.19282 -0.27077 D14 3.07208 0.00039 0.03358 -0.18779 -0.15407 2.91801 Item Value Threshold Converged? Maximum Force 0.008651 0.000450 NO RMS Force 0.002696 0.000300 NO Maximum Displacement 0.336393 0.001800 NO RMS Displacement 0.118211 0.001200 NO Predicted change in Energy=-8.860971D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.978907 -0.274180 0.146078 2 6 0 0.818288 1.016045 0.083308 3 6 0 -0.247363 1.813722 0.082919 4 1 0 -1.463495 -0.921255 0.882119 5 1 0 1.873840 1.201018 -0.034121 6 1 0 -0.367371 2.878568 -0.034942 7 1 0 -1.224363 -0.602663 -0.878867 8 8 0 0.437289 -0.291276 0.351288 9 8 0 -1.394495 1.079754 0.350691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.213263 0.000000 3 C 2.213251 1.331127 0.000000 4 H 1.093292 3.098026 3.098031 0.000000 5 H 3.216652 1.078051 2.211019 4.059722 0.000000 6 H 3.216607 2.211054 1.078049 4.059697 2.799500 7 H 1.103931 2.778205 2.778214 1.805480 3.683168 8 O 1.431089 1.387827 2.229750 2.071626 2.106932 9 O 1.430984 2.229789 1.387920 2.071524 3.293144 6 7 8 9 6 H 0.000000 7 H 3.683153 0.000000 8 O 3.293108 2.090773 0.000000 9 O 2.106995 2.090762 2.288046 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 1.131445 0.000342 -0.130544 2 6 0 -0.977741 0.665249 -0.042432 3 6 0 -0.977315 -0.665879 -0.042458 4 1 0 1.990431 0.000635 0.545792 5 1 0 -1.765012 1.399154 -0.103928 6 1 0 -1.764057 -1.400345 -0.103990 7 1 0 1.467150 0.000510 -1.182193 8 8 0 0.312904 1.144134 0.133547 9 8 0 0.313740 -1.143912 0.133568 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9585366 8.5677429 4.5808605 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 177.8229082311 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Cyclohexadiene and dioxole\CP2215_B3LYP_dioxole.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 0.000003 -0.010487 -0.000290 Ang= 1.20 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=7023223. 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) = -267.110084124 A.U. after 13 cycles NFock= 13 Conv=0.87D-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 0.002084808 0.002749883 0.008843901 2 6 0.000276472 0.001286856 0.000252703 3 6 0.001118669 0.000618070 0.000258929 4 1 0.000563664 0.000745395 -0.000105596 5 1 0.000251818 0.000663048 0.000057484 6 1 0.000566772 0.000427927 0.000058017 7 1 0.001654785 0.002212772 -0.001248059 8 8 -0.003161120 -0.004464591 -0.004054142 9 8 -0.003355868 -0.004239359 -0.004063237 ------------------------------------------------------------------- Cartesian Forces: Max 0.008843901 RMS 0.002699902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004077079 RMS 0.001575394 Search for a local minimum. Step number 4 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.81D-04 DEPred=-8.86D-04 R= 2.05D-01 Trust test= 2.05D-01 RLast= 8.39D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.19266 0.00421 0.01039 0.02049 0.02658 Eigenvalues --- 0.04513 0.07925 0.09023 0.09500 0.09797 Eigenvalues --- 0.11289 0.11997 0.14900 0.18332 0.25871 Eigenvalues --- 0.27067 0.29269 0.30394 0.35911 0.35977 Eigenvalues --- 0.52661 RFO step: Lambda=-1.92806480D-01 EMin=-1.92656357D-01 I= 1 Eig= -1.93D-01 Dot1= 3.23D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.23D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 2.30D-04. Quartic linear search produced a step of -0.35637. Iteration 1 RMS(Cart)= 0.09955962 RMS(Int)= 0.01968808 Iteration 2 RMS(Cart)= 0.01815073 RMS(Int)= 0.00298350 Iteration 3 RMS(Cart)= 0.00014797 RMS(Int)= 0.00297734 Iteration 4 RMS(Cart)= 0.00000050 RMS(Int)= 0.00297734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06602 -0.00076 0.00344 -0.02199 -0.01855 2.04747 R2 2.08613 0.00013 -0.00331 0.05327 0.04995 2.13608 R3 2.70437 -0.00334 -0.00943 0.29856 0.29115 2.99552 R4 2.70417 -0.00331 -0.00927 0.29599 0.28873 2.99290 R5 2.51547 0.00029 -0.00213 0.03507 0.03038 2.54585 R6 2.03722 0.00035 -0.00015 0.00968 0.00953 2.04676 R7 2.62261 0.00202 -0.00509 0.21314 0.20705 2.82966 R8 2.03722 0.00035 -0.00014 0.00969 0.00955 2.04677 R9 2.62279 0.00198 -0.00523 0.21544 0.20924 2.83203 A1 1.92879 0.00184 -0.00159 0.01451 0.01506 1.94385 A2 1.91242 -0.00005 -0.00329 0.09692 0.08971 2.00212 A3 1.91240 -0.00004 -0.00332 0.09749 0.09026 2.00267 A4 1.92795 -0.00288 -0.00203 -0.07859 -0.08407 1.84388 A5 1.92807 -0.00288 -0.00208 -0.07870 -0.08425 1.84382 A6 1.85271 0.00408 0.01263 -0.05128 -0.04057 1.81215 A7 2.31993 -0.00051 -0.00224 -0.01106 -0.01126 2.30867 A8 1.92279 -0.00007 0.00218 0.04293 0.04133 1.96411 A9 2.03920 0.00062 0.00049 -0.03162 -0.02921 2.00999 A10 2.32001 -0.00051 -0.00228 -0.01080 -0.01105 2.30895 A11 1.92274 -0.00008 0.00224 0.04204 0.04050 1.96323 A12 2.03917 0.00062 0.00049 -0.03098 -0.02858 2.01059 A13 1.80568 -0.00135 0.01033 0.01202 0.02283 1.82851 A14 1.80568 -0.00134 0.01032 0.01223 0.02305 1.82873 D1 -2.49476 -0.00041 0.10781 -0.01756 0.08711 -2.40765 D2 1.65947 -0.00081 0.11321 -0.04861 0.06822 1.72769 D3 -0.43111 0.00180 0.10922 0.11934 0.22261 -0.20850 D4 2.49478 0.00041 -0.10779 0.01708 -0.08752 2.40727 D5 -1.65939 0.00081 -0.11324 0.04844 -0.06839 -1.72778 D6 0.43112 -0.00179 -0.10922 -0.11945 -0.22266 0.20847 D7 0.00001 0.00000 -0.00006 0.00011 0.00006 0.00007 D8 -3.08406 -0.00076 -0.01692 -0.00502 -0.02446 -3.10852 D9 3.08411 0.00076 0.01686 0.00502 0.02446 3.10857 D10 0.00004 0.00000 0.00000 -0.00010 -0.00006 -0.00002 D11 0.27069 -0.00184 -0.06870 -0.05831 -0.13210 0.13859 D12 -2.91807 -0.00125 -0.05484 -0.05400 -0.11197 -3.03005 D13 -0.27077 0.00185 0.06872 0.05819 0.13208 -0.13869 D14 2.91801 0.00126 0.05491 0.05372 0.11186 3.02987 Item Value Threshold Converged? Maximum Force 0.004077 0.000450 NO RMS Force 0.001575 0.000300 NO Maximum Displacement 0.212337 0.001800 NO RMS Displacement 0.115977 0.001200 NO Predicted change in Energy=-3.841002D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.063222 -0.386368 0.190906 2 6 0 0.881468 1.087017 0.080692 3 6 0 -0.196914 1.894514 0.080199 4 1 0 -1.540484 -1.024409 0.925102 5 1 0 1.942449 1.288265 -0.002477 6 1 0 -0.302697 2.969181 -0.003540 7 1 0 -1.308875 -0.715027 -0.862356 8 8 0 0.519606 -0.353566 0.270329 9 8 0 -1.477909 1.140125 0.269618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.442301 0.000000 3 C 2.442370 1.347204 0.000000 4 H 1.083475 3.322198 3.322522 0.000000 5 H 3.446136 1.083096 2.225139 4.282485 0.000000 6 H 3.446146 2.225283 1.083103 4.282903 2.804667 7 H 1.130364 2.989031 2.989075 1.828761 3.914547 8 O 1.585159 1.497393 2.367153 2.263344 2.189638 9 O 1.583775 2.367525 1.498643 2.262472 3.434360 6 7 8 9 6 H 0.000000 7 H 3.914505 0.000000 8 O 3.433924 2.181049 0.000000 9 O 2.191161 2.179799 2.494229 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 1.283157 0.002985 -0.057739 2 6 0 -1.065828 0.670877 -0.025766 3 6 0 -1.062624 -0.676323 -0.025770 4 1 0 2.123006 0.005653 0.626780 5 1 0 -1.868180 1.397587 -0.060705 6 1 0 -1.861306 -1.407072 -0.060763 7 1 0 1.628839 0.003783 -1.133948 8 8 0 0.311794 1.248035 0.080221 9 8 0 0.319381 -1.246183 0.080314 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6220484 7.5923433 3.9188823 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 166.0378419415 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= 2.87D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Cyclohexadiene and dioxole\CP2215_B3LYP_dioxole.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000021 0.003677 -0.001169 Ang= 0.44 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=7023223. 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) = -267.069285199 A.U. after 13 cycles NFock= 13 Conv=0.83D-08 -V/T= 2.0120 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 0.052238982 0.069787406 -0.044207633 2 6 -0.042725159 -0.038545243 0.007461901 3 6 -0.025037762 -0.051949472 0.007458736 4 1 0.004696656 0.006268960 0.012498588 5 1 -0.003088582 -0.002526190 0.000502320 6 1 -0.001620433 -0.003712624 0.000509439 7 1 0.004221468 0.005539338 0.021429615 8 8 -0.042686482 0.043548783 -0.002869731 9 8 0.054001312 -0.028410959 -0.002783237 ------------------------------------------------------------------- Cartesian Forces: Max 0.069787406 RMS 0.030134095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064691069 RMS 0.022757522 Search for a local minimum. Step number 5 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 ITU= 0 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99421. Iteration 1 RMS(Cart)= 0.09602628 RMS(Int)= 0.02368001 Iteration 2 RMS(Cart)= 0.02441879 RMS(Int)= 0.00017050 Iteration 3 RMS(Cart)= 0.00014552 RMS(Int)= 0.00001964 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04747 0.00271 0.01844 0.00000 0.01844 2.06591 R2 2.13608 -0.02250 -0.04966 0.00000 -0.04966 2.08642 R3 2.99552 -0.06469 -0.28946 0.00000 -0.28947 2.70604 R4 2.99290 -0.06457 -0.28706 0.00000 -0.28707 2.70583 R5 2.54585 -0.02969 -0.03020 0.00000 -0.03019 2.51565 R6 2.04676 -0.00353 -0.00948 0.00000 -0.00948 2.03728 R7 2.82966 -0.06296 -0.20585 0.00000 -0.20585 2.62382 R8 2.04677 -0.00356 -0.00949 0.00000 -0.00949 2.03727 R9 2.83203 -0.06318 -0.20802 0.00000 -0.20802 2.62400 A1 1.94385 0.00645 -0.01497 0.00000 -0.01498 1.92887 A2 2.00212 -0.01377 -0.08919 0.00000 -0.08918 1.91295 A3 2.00267 -0.01376 -0.08974 0.00000 -0.08973 1.91294 A4 1.84388 0.00150 0.08358 0.00000 0.08360 1.92748 A5 1.84382 0.00161 0.08376 0.00000 0.08377 1.92759 A6 1.81215 0.02051 0.04033 0.00000 0.04038 1.85253 A7 2.30867 0.00058 0.01119 0.00000 0.01118 2.31985 A8 1.96411 0.00269 -0.04109 0.00000 -0.04105 1.92306 A9 2.00999 -0.00330 0.02904 0.00000 0.02902 2.03901 A10 2.30895 0.00064 0.01099 0.00000 0.01097 2.31992 A11 1.96323 0.00271 -0.04026 0.00000 -0.04023 1.92301 A12 2.01059 -0.00338 0.02842 0.00000 0.02840 2.03899 A13 1.82851 -0.01366 -0.02270 0.00000 -0.02267 1.80584 A14 1.82873 -0.01362 -0.02292 0.00000 -0.02289 1.80584 D1 -2.40765 0.00498 -0.08661 0.00000 -0.08659 -2.49424 D2 1.72769 0.00441 -0.06782 0.00000 -0.06784 1.65985 D3 -0.20850 -0.00600 -0.22132 0.00000 -0.22129 -0.42979 D4 2.40727 -0.00497 0.08701 0.00000 0.08700 2.49426 D5 -1.72778 -0.00433 0.06799 0.00000 0.06801 -1.65977 D6 0.20847 0.00600 0.22137 0.00000 0.22134 0.42980 D7 0.00007 0.00000 -0.00006 0.00000 -0.00006 0.00001 D8 -3.10852 0.00119 0.02432 0.00000 0.02433 -3.08419 D9 3.10857 -0.00119 -0.02432 0.00000 -0.02434 3.08424 D10 -0.00002 0.00000 0.00006 0.00000 0.00006 0.00004 D11 0.13859 0.00229 0.13133 0.00000 0.13137 0.26996 D12 -3.03005 0.00137 0.11132 0.00000 0.11134 -2.91870 D13 -0.13869 -0.00229 -0.13131 0.00000 -0.13135 -0.27004 D14 3.02987 -0.00138 -0.11121 0.00000 -0.11123 2.91864 Item Value Threshold Converged? Maximum Force 0.064691 0.000450 NO RMS Force 0.022758 0.000300 NO Maximum Displacement 0.210779 0.001800 NO RMS Displacement 0.115299 0.001200 NO Predicted change in Energy=-5.227134D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.979391 -0.274829 0.146760 2 6 0 0.818654 1.016456 0.082918 3 6 0 -0.247078 1.814189 0.082533 4 1 0 -1.463759 -0.921624 0.883107 5 1 0 1.874209 1.201512 -0.034625 6 1 0 -0.367013 2.879062 -0.035436 7 1 0 -1.225100 -0.603644 -0.878183 8 8 0 0.437847 -0.291579 0.350992 9 8 0 -1.394946 1.080191 0.350405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.214601 0.000000 3 C 2.214589 1.331227 0.000000 4 H 1.093235 3.099333 3.099340 0.000000 5 H 3.217999 1.078081 2.211099 4.061030 0.000000 6 H 3.217954 2.211134 1.078079 4.061008 2.799509 7 H 1.104084 2.779454 2.779464 1.805606 3.684548 8 O 1.431976 1.388464 2.230573 2.072730 2.107405 9 O 1.431864 2.230613 1.388564 2.072624 3.293985 6 7 8 9 6 H 0.000000 7 H 3.684531 0.000000 8 O 3.293947 2.091328 0.000000 9 O 2.107476 2.091309 2.289297 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 1.132339 0.000362 -0.130157 2 6 0 -0.978262 0.665279 -0.042363 3 6 0 -0.977811 -0.665948 -0.042389 4 1 0 1.991201 0.000675 0.546245 5 1 0 -1.765639 1.399125 -0.103722 6 1 0 -1.764632 -1.400384 -0.103784 7 1 0 1.468134 0.000536 -1.181938 8 8 0 0.312890 1.144766 0.133281 9 8 0 0.313777 -1.144531 0.133302 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9498304 8.5614101 4.5764594 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 177.7478881944 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 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Cyclohexadiene and dioxole\CP2215_B3LYP_dioxole.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000029 -0.000010 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000021 -0.003648 0.001159 Ang= -0.44 deg. Keep R1 ints in memory in canonical form, NReq=7023223. 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) = -267.110085872 A.U. after 6 cycles NFock= 6 Conv=0.99D-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 0.002529129 0.003341200 0.008569655 2 6 -0.000058434 0.000941807 0.000337942 3 6 0.000879889 0.000198193 0.000344314 4 1 0.000604045 0.000799268 -0.000027988 5 1 0.000229688 0.000642246 0.000060978 6 1 0.000552613 0.000400534 0.000061542 7 1 0.001667807 0.002229410 -0.001101595 8 8 -0.003540809 -0.004065715 -0.004118192 9 8 -0.002863927 -0.004486944 -0.004126654 ------------------------------------------------------------------- Cartesian Forces: Max 0.008569655 RMS 0.002689038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004213046 RMS 0.001611424 Search for a local minimum. Step number 6 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 ITU= 0 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00376 0.01039 0.02032 0.02658 0.04513 Eigenvalues --- 0.07917 0.09019 0.09501 0.09797 0.10185 Eigenvalues --- 0.11289 0.14901 0.17984 0.23611 0.27073 Eigenvalues --- 0.29147 0.30393 0.35908 0.35977 0.39391 Eigenvalues --- 0.54737 RFO step: Lambda=-8.47433992D-04 EMin= 3.76293198D-03 Quartic linear search produced a step of -0.01501. Iteration 1 RMS(Cart)= 0.03797388 RMS(Int)= 0.00126626 Iteration 2 RMS(Cart)= 0.00136126 RMS(Int)= 0.00066291 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00066291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06591 -0.00076 0.00000 0.00214 0.00214 2.06806 R2 2.08642 -0.00001 0.00000 -0.00103 -0.00104 2.08538 R3 2.70604 -0.00389 -0.00003 -0.01402 -0.01432 2.69172 R4 2.70583 -0.00385 -0.00002 -0.01352 -0.01382 2.69201 R5 2.51565 0.00006 0.00000 -0.00200 -0.00166 2.51399 R6 2.03728 0.00033 0.00000 0.00062 0.00061 2.03789 R7 2.62382 0.00149 -0.00002 0.00691 0.00701 2.63083 R8 2.03727 0.00033 0.00000 0.00063 0.00063 2.03790 R9 2.62400 0.00144 -0.00002 0.00649 0.00659 2.63059 A1 1.92887 0.00188 0.00000 0.00330 0.00324 1.93210 A2 1.91295 -0.00016 -0.00001 -0.00002 0.00049 1.91344 A3 1.91294 -0.00015 -0.00001 -0.00014 0.00037 1.91330 A4 1.92748 -0.00285 0.00001 -0.01376 -0.01338 1.91410 A5 1.92759 -0.00286 0.00001 -0.01396 -0.01358 1.91401 A6 1.85253 0.00421 0.00000 0.02537 0.02350 1.87602 A7 2.31985 -0.00049 0.00000 -0.00595 -0.00556 2.31428 A8 1.92306 -0.00008 0.00000 0.00329 0.00239 1.92545 A9 2.03901 0.00061 0.00000 0.00344 0.00383 2.04285 A10 2.31992 -0.00049 0.00000 -0.00614 -0.00575 2.31417 A11 1.92301 -0.00009 0.00000 0.00345 0.00255 1.92555 A12 2.03899 0.00061 0.00000 0.00346 0.00386 2.04285 A13 1.80584 -0.00143 0.00000 0.01340 0.01133 1.81717 A14 1.80584 -0.00142 0.00000 0.01336 0.01128 1.81712 D1 -2.49424 -0.00038 -0.00001 0.09281 0.09313 -2.40111 D2 1.65985 -0.00076 -0.00001 0.09768 0.09743 1.75729 D3 -0.42979 0.00172 -0.00002 0.10685 0.10727 -0.32252 D4 2.49426 0.00038 0.00001 -0.09271 -0.09303 2.40123 D5 -1.65977 0.00076 0.00001 -0.09779 -0.09754 -1.75731 D6 0.42980 -0.00171 0.00002 -0.10682 -0.10725 0.32256 D7 0.00001 0.00000 0.00000 -0.00010 -0.00011 -0.00009 D8 -3.08419 -0.00075 0.00000 -0.01780 -0.01770 -3.10189 D9 3.08424 0.00075 0.00000 0.01772 0.01762 3.10185 D10 0.00004 0.00000 0.00000 0.00002 0.00002 0.00006 D11 0.26996 -0.00182 0.00001 -0.06882 -0.06874 0.20122 D12 -2.91870 -0.00124 0.00001 -0.05454 -0.05443 -2.97313 D13 -0.27004 0.00182 -0.00001 0.06885 0.06875 -0.20129 D14 2.91864 0.00124 -0.00001 0.05468 0.05456 2.97320 Item Value Threshold Converged? Maximum Force 0.004213 0.000450 NO RMS Force 0.001611 0.000300 NO Maximum Displacement 0.112736 0.001800 NO RMS Displacement 0.037903 0.001200 NO Predicted change in Energy=-4.552056D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.980782 -0.276848 0.141991 2 6 0 0.821316 1.020790 0.088313 3 6 0 -0.243758 1.817939 0.087919 4 1 0 -1.443145 -0.894053 0.918470 5 1 0 1.878160 1.214637 -0.003679 6 1 0 -0.355548 2.886556 -0.004442 7 1 0 -1.254771 -0.643276 -0.862225 8 8 0 0.435547 -0.301364 0.291378 9 8 0 -1.403597 1.075352 0.290748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221329 0.000000 3 C 2.221320 1.330349 0.000000 4 H 1.094368 3.079540 3.079487 0.000000 5 H 3.227894 1.078406 2.207917 4.040791 0.000000 6 H 3.227923 2.207870 1.078411 4.040747 2.790119 7 H 1.103534 2.825380 2.825331 1.808106 3.742218 8 O 1.424396 1.392173 2.234792 2.067367 2.113398 9 O 1.424551 2.234770 1.392050 2.067403 3.297881 6 7 8 9 6 H 0.000000 7 H 3.742206 0.000000 8 O 3.297905 2.074820 0.000000 9 O 2.113293 2.074892 2.297346 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 1.135239 -0.000290 -0.096106 2 6 0 -0.982966 0.665462 -0.030661 3 6 0 -0.983320 -0.664887 -0.030692 4 1 0 1.948891 -0.000630 0.635749 5 1 0 -1.775168 1.395600 -0.078339 6 1 0 -1.775997 -1.394519 -0.078337 7 1 0 1.535543 -0.000460 -1.124476 8 8 0 0.316205 1.148567 0.099382 9 8 0 0.315422 -1.148779 0.099387 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9368217 8.5820762 4.5462460 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 177.6978341012 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= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Cyclohexadiene and dioxole\CP2215_B3LYP_dioxole.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000003 0.002723 0.000332 Ang= -0.31 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=7023223. 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) = -267.110446006 A.U. after 12 cycles NFock= 12 Conv=0.27D-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 -0.001559270 -0.002005236 0.001594475 2 6 -0.001213143 -0.001243229 -0.000116404 3 6 -0.000804365 -0.001480141 -0.000109161 4 1 0.000083196 0.000104690 -0.000424201 5 1 -0.000011611 -0.000198450 0.000252791 6 1 -0.000186239 -0.000066622 0.000252351 7 1 0.000150075 0.000202905 -0.000653922 8 8 0.002912514 0.001540208 -0.000392513 9 8 0.000628844 0.003145876 -0.000403415 ------------------------------------------------------------------- Cartesian Forces: Max 0.003145876 RMS 0.001174330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001766107 RMS 0.000651746 Search for a local minimum. Step number 7 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 3 5 4 6 7 DE= -3.60D-04 DEPred=-4.55D-04 R= 7.91D-01 TightC=F SS= 1.41D+00 RLast= 2.78D-01 DXNew= 1.4270D+00 8.3325D-01 Trust test= 7.91D-01 RLast= 2.78D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00250 0.01039 0.02015 0.02660 0.04530 Eigenvalues --- 0.07858 0.08584 0.09089 0.09510 0.09797 Eigenvalues --- 0.11300 0.14964 0.19746 0.21866 0.27512 Eigenvalues --- 0.28895 0.30332 0.31030 0.35946 0.35983 Eigenvalues --- 0.53846 RFO step: Lambda=-8.98676796D-05 EMin= 2.50139840D-03 Quartic linear search produced a step of -0.09179. Iteration 1 RMS(Cart)= 0.00781612 RMS(Int)= 0.00006704 Iteration 2 RMS(Cart)= 0.00005397 RMS(Int)= 0.00004504 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06806 -0.00040 -0.00020 -0.00133 -0.00153 2.06653 R2 2.08538 0.00049 0.00010 0.00009 0.00019 2.08557 R3 2.69172 0.00175 0.00131 0.01092 0.01225 2.70397 R4 2.69201 0.00169 0.00127 0.01020 0.01148 2.70349 R5 2.51399 -0.00012 0.00015 -0.00026 -0.00013 2.51387 R6 2.03789 -0.00007 -0.00006 0.00003 -0.00003 2.03786 R7 2.63083 -0.00177 -0.00064 -0.00839 -0.00904 2.62178 R8 2.03790 -0.00007 -0.00006 0.00001 -0.00005 2.03785 R9 2.63059 -0.00171 -0.00060 -0.00785 -0.00847 2.62213 A1 1.93210 0.00014 -0.00030 0.00418 0.00389 1.93600 A2 1.91344 0.00037 -0.00005 0.00285 0.00277 1.91621 A3 1.91330 0.00037 -0.00003 0.00313 0.00306 1.91636 A4 1.91410 -0.00026 0.00123 -0.00517 -0.00396 1.91014 A5 1.91401 -0.00026 0.00125 -0.00498 -0.00376 1.91026 A6 1.87602 -0.00039 -0.00216 -0.00015 -0.00222 1.87381 A7 2.31428 -0.00013 0.00051 -0.00226 -0.00178 2.31250 A8 1.92545 0.00071 -0.00022 0.00471 0.00455 1.93000 A9 2.04285 -0.00058 -0.00035 -0.00259 -0.00298 2.03987 A10 2.31417 -0.00013 0.00053 -0.00204 -0.00154 2.31263 A11 1.92555 0.00070 -0.00023 0.00449 0.00432 1.92987 A12 2.04285 -0.00057 -0.00035 -0.00259 -0.00298 2.03987 A13 1.81717 -0.00046 -0.00104 0.00136 0.00045 1.81762 A14 1.81712 -0.00047 -0.00104 0.00146 0.00055 1.81767 D1 -2.40111 -0.00010 -0.00855 0.02520 0.01662 -2.38449 D2 1.75729 -0.00035 -0.00894 0.02149 0.01256 1.76985 D3 -0.32252 0.00033 -0.00985 0.03046 0.02054 -0.30198 D4 2.40123 0.00010 0.00854 -0.02545 -0.01689 2.38434 D5 -1.75731 0.00035 0.00895 -0.02145 -0.01251 -1.76982 D6 0.32256 -0.00033 0.00984 -0.03053 -0.02062 0.30193 D7 -0.00009 0.00000 0.00001 0.00009 0.00010 0.00001 D8 -3.10189 0.00015 0.00162 0.00464 0.00624 -3.09565 D9 3.10185 -0.00015 -0.00162 -0.00468 -0.00627 3.09558 D10 0.00006 0.00000 0.00000 -0.00013 -0.00013 -0.00007 D11 0.20122 -0.00009 0.00631 -0.01818 -0.01192 0.18931 D12 -2.97313 -0.00021 0.00500 -0.02215 -0.01718 -2.99032 D13 -0.20129 0.00009 -0.00631 0.01832 0.01206 -0.18923 D14 2.97320 0.00021 -0.00501 0.02210 0.01713 2.99032 Item Value Threshold Converged? Maximum Force 0.001766 0.000450 NO RMS Force 0.000652 0.000300 NO Maximum Displacement 0.021063 0.001800 NO RMS Displacement 0.007814 0.001200 NO Predicted change in Energy=-5.136838D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982773 -0.279273 0.142035 2 6 0 0.820509 1.019720 0.086470 3 6 0 -0.244444 1.816916 0.086106 4 1 0 -1.440059 -0.889990 0.925481 5 1 0 1.877657 1.216253 0.004390 6 1 0 -0.353835 2.886563 0.003633 7 1 0 -1.260247 -0.650583 -0.859536 8 8 0 0.441249 -0.300673 0.280291 9 8 0 -1.404636 1.080800 0.279602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.223127 0.000000 3 C 2.223121 1.330281 0.000000 4 H 1.093560 3.075890 3.075936 0.000000 5 H 3.230728 1.078389 2.206986 4.036323 0.000000 6 H 3.230671 2.207045 1.078384 4.036340 2.787381 7 H 1.103634 2.830969 2.831016 1.809954 3.752051 8 O 1.430878 1.387387 2.234294 2.074339 2.107238 9 O 1.430626 2.234346 1.387570 2.074229 3.296594 6 7 8 9 6 H 0.000000 7 H 3.752073 0.000000 8 O 3.296540 2.077675 0.000000 9 O 2.107397 2.077540 2.305593 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 1.139489 0.000609 -0.089292 2 6 0 -0.981352 0.664561 -0.030148 3 6 0 -0.980599 -0.665720 -0.030115 4 1 0 1.943737 0.001202 0.651692 5 1 0 -1.775909 1.392609 -0.069502 6 1 0 -1.774230 -1.394771 -0.069432 7 1 0 1.548108 0.000924 -1.114494 8 8 0 0.311292 1.153005 0.093699 9 8 0 0.312841 -1.152588 0.093685 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9528319 8.5472499 4.5361031 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 177.5942729820 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= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Cyclohexadiene and dioxole\CP2215_B3LYP_dioxole.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 0.000749 -0.000461 Ang= 0.10 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=7023223. 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) = -267.110465420 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 0.001018311 0.001247499 0.000114784 2 6 0.000237603 0.001203134 -0.000213293 3 6 0.001017765 0.000528359 -0.000219078 4 1 0.000077329 0.000104531 -0.000010626 5 1 0.000029995 0.000059546 0.000012013 6 1 0.000045682 0.000043155 0.000009393 7 1 0.000048468 0.000056903 0.000062885 8 8 -0.001980973 -0.001151354 0.000114638 9 8 -0.000494179 -0.002091772 0.000129283 ------------------------------------------------------------------- Cartesian Forces: Max 0.002091772 RMS 0.000756540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001378383 RMS 0.000434977 Search for a local minimum. Step number 8 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 3 5 4 6 7 8 DE= -1.94D-05 DEPred=-5.14D-05 R= 3.78D-01 Trust test= 3.78D-01 RLast= 5.70D-02 DXMaxT set to 8.49D-01 ITU= 0 1 0 0 0 1 1 0 Eigenvalues --- 0.00235 0.01039 0.01843 0.02661 0.04533 Eigenvalues --- 0.06963 0.08198 0.08955 0.09511 0.09798 Eigenvalues --- 0.11301 0.14974 0.20415 0.25700 0.27579 Eigenvalues --- 0.29519 0.31164 0.33610 0.35984 0.36170 Eigenvalues --- 0.53895 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-1.29773679D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.62207 0.37793 Iteration 1 RMS(Cart)= 0.00921217 RMS(Int)= 0.00006681 Iteration 2 RMS(Cart)= 0.00007237 RMS(Int)= 0.00001559 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06653 -0.00010 0.00058 -0.00191 -0.00133 2.06520 R2 2.08557 -0.00009 -0.00007 0.00127 0.00120 2.08676 R3 2.70397 -0.00138 -0.00463 -0.00200 -0.00663 2.69734 R4 2.70349 -0.00128 -0.00434 -0.00149 -0.00584 2.69766 R5 2.51387 -0.00042 0.00005 -0.00028 -0.00023 2.51364 R6 2.03786 0.00004 0.00001 0.00011 0.00012 2.03798 R7 2.62178 0.00116 0.00342 0.00079 0.00421 2.62599 R8 2.03785 0.00004 0.00002 0.00011 0.00013 2.03798 R9 2.62213 0.00107 0.00320 0.00042 0.00362 2.62574 A1 1.93600 0.00007 -0.00147 0.00337 0.00190 1.93790 A2 1.91621 -0.00018 -0.00105 0.00229 0.00125 1.91746 A3 1.91636 -0.00017 -0.00116 0.00216 0.00101 1.91737 A4 1.91014 -0.00006 0.00150 -0.00442 -0.00290 1.90724 A5 1.91026 -0.00006 0.00142 -0.00455 -0.00311 1.90715 A6 1.87381 0.00042 0.00084 0.00102 0.00181 1.87562 A7 2.31250 0.00014 0.00067 -0.00015 0.00053 2.31303 A8 1.93000 -0.00038 -0.00172 -0.00034 -0.00208 1.92792 A9 2.03987 0.00024 0.00113 0.00019 0.00132 2.04119 A10 2.31263 0.00014 0.00058 -0.00029 0.00030 2.31293 A11 1.92987 -0.00038 -0.00163 -0.00021 -0.00186 1.92801 A12 2.03987 0.00024 0.00113 0.00020 0.00133 2.04120 A13 1.81762 0.00016 -0.00017 -0.00262 -0.00283 1.81479 A14 1.81767 0.00017 -0.00021 -0.00267 -0.00292 1.81476 D1 -2.38449 -0.00004 -0.00628 -0.01751 -0.02379 -2.40828 D2 1.76985 0.00003 -0.00475 -0.02031 -0.02507 1.74478 D3 -0.30198 -0.00010 -0.00776 -0.01304 -0.02081 -0.32278 D4 2.38434 0.00004 0.00638 0.01763 0.02401 2.40836 D5 -1.76982 -0.00002 0.00473 0.02027 0.02501 -1.74481 D6 0.30193 0.00011 0.00779 0.01307 0.02087 0.32281 D7 0.00001 0.00000 -0.00004 0.00003 -0.00001 0.00000 D8 -3.09565 0.00002 -0.00236 0.00833 0.00597 -3.08968 D9 3.09558 -0.00001 0.00237 -0.00825 -0.00587 3.08972 D10 -0.00007 0.00001 0.00005 0.00005 0.00010 0.00003 D11 0.18931 -0.00002 0.00450 0.00785 0.01234 0.20165 D12 -2.99032 -0.00003 0.00649 0.00100 0.00749 -2.98283 D13 -0.18923 0.00002 -0.00456 -0.00790 -0.01244 -0.20167 D14 2.99032 0.00003 -0.00647 -0.00103 -0.00749 2.98284 Item Value Threshold Converged? Maximum Force 0.001378 0.000450 NO RMS Force 0.000435 0.000300 NO Maximum Displacement 0.026370 0.001800 NO RMS Displacement 0.009234 0.001200 NO Predicted change in Energy=-1.598621D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981305 -0.277540 0.146204 2 6 0 0.819525 1.018560 0.083883 3 6 0 -0.245390 1.815608 0.083509 4 1 0 -1.444679 -0.896149 0.918825 5 1 0 1.876559 1.214255 -0.002389 6 1 0 -0.355457 2.884923 -0.003180 7 1 0 -1.249802 -0.636629 -0.862939 8 8 0 0.438338 -0.301352 0.292596 9 8 0 -1.404367 1.078055 0.291963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.219628 0.000000 3 C 2.219633 1.330161 0.000000 4 H 1.092857 3.080562 3.080531 0.000000 5 H 3.227215 1.078452 2.207185 4.041418 0.000000 6 H 3.227255 2.207141 1.078455 4.041411 2.788014 7 H 1.104267 2.813937 2.813908 1.811080 3.733692 8 O 1.427369 1.389616 2.234439 2.071642 2.110109 9 O 1.427538 2.234398 1.389484 2.071729 3.296918 6 7 8 9 6 H 0.000000 7 H 3.733681 0.000000 8 O 3.296959 2.073039 0.000000 9 O 2.109999 2.073121 2.301809 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 1.135839 -0.000435 -0.095073 2 6 0 -0.980606 0.665491 -0.032222 3 6 0 -0.981143 -0.664670 -0.032234 4 1 0 1.953112 -0.000851 0.630463 5 1 0 -1.774102 1.394776 -0.071793 6 1 0 -1.775300 -1.393238 -0.071823 7 1 0 1.523715 -0.000652 -1.128977 8 8 0 0.314801 1.150757 0.099955 9 8 0 0.313703 -1.151051 0.099958 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9594886 8.5587921 4.5459517 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 177.6947857300 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= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Cyclohexadiene and dioxole\CP2215_B3LYP_dioxole.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000005 -0.001098 0.000526 Ang= -0.14 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=7023223. 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) = -267.110475203 A.U. after 10 cycles NFock= 10 Conv=0.87D-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 -0.000131134 -0.000100442 -0.001223182 2 6 0.000089592 -0.000034387 0.000091663 3 6 -0.000007505 0.000101407 0.000093264 4 1 -0.000072546 -0.000095646 0.000211968 5 1 -0.000030776 -0.000054905 -0.000045807 6 1 -0.000042748 -0.000043240 -0.000044290 7 1 -0.000221314 -0.000290787 0.000268278 8 8 0.000288490 0.000259590 0.000327294 9 8 0.000127941 0.000258409 0.000320812 ------------------------------------------------------------------- Cartesian Forces: Max 0.001223182 RMS 0.000290624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000344235 RMS 0.000162295 Search for a local minimum. Step number 9 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 3 5 4 6 7 8 9 DE= -9.78D-06 DEPred=-1.60D-05 R= 6.12D-01 TightC=F SS= 1.41D+00 RLast= 6.26D-02 DXNew= 1.4270D+00 1.8788D-01 Trust test= 6.12D-01 RLast= 6.26D-02 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 0 0 1 1 0 Eigenvalues --- 0.00307 0.01039 0.02000 0.02661 0.04537 Eigenvalues --- 0.08034 0.08733 0.09509 0.09798 0.10066 Eigenvalues --- 0.11303 0.14967 0.20612 0.27464 0.28344 Eigenvalues --- 0.29335 0.31855 0.32925 0.35983 0.36160 Eigenvalues --- 0.53330 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-2.46163088D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.40741 0.36599 0.22660 Iteration 1 RMS(Cart)= 0.00403233 RMS(Int)= 0.00001551 Iteration 2 RMS(Cart)= 0.00001403 RMS(Int)= 0.00000625 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06520 0.00023 0.00113 -0.00012 0.00102 2.06622 R2 2.08676 -0.00010 -0.00075 0.00012 -0.00063 2.08613 R3 2.69734 0.00034 0.00115 0.00002 0.00117 2.69851 R4 2.69766 0.00028 0.00086 -0.00004 0.00082 2.69848 R5 2.51364 0.00004 0.00016 -0.00035 -0.00019 2.51345 R6 2.03798 -0.00004 -0.00006 -0.00006 -0.00012 2.03786 R7 2.62599 -0.00006 -0.00045 0.00011 -0.00034 2.62565 R8 2.03798 -0.00003 -0.00007 -0.00006 -0.00013 2.03786 R9 2.62574 0.00000 -0.00022 0.00016 -0.00007 2.62568 A1 1.93790 -0.00019 -0.00201 -0.00014 -0.00214 1.93575 A2 1.91746 -0.00006 -0.00137 -0.00019 -0.00156 1.91589 A3 1.91737 -0.00007 -0.00129 -0.00017 -0.00147 1.91591 A4 1.90724 0.00033 0.00262 0.00038 0.00299 1.91023 A5 1.90715 0.00033 0.00269 0.00040 0.00309 1.91024 A6 1.87562 -0.00034 -0.00057 -0.00028 -0.00083 1.87479 A7 2.31303 0.00005 0.00009 0.00057 0.00066 2.31369 A8 1.92792 -0.00001 0.00020 -0.00003 0.00017 1.92810 A9 2.04119 -0.00004 -0.00011 -0.00061 -0.00071 2.04047 A10 2.31293 0.00005 0.00017 0.00059 0.00077 2.31370 A11 1.92801 -0.00001 0.00012 -0.00005 0.00008 1.92809 A12 2.04120 -0.00003 -0.00011 -0.00061 -0.00072 2.04047 A13 1.81479 0.00015 0.00157 0.00000 0.00159 1.81638 A14 1.81476 0.00014 0.00160 0.00001 0.00163 1.81638 D1 -2.40828 0.00014 0.01033 -0.00039 0.00994 -2.39834 D2 1.74478 0.00021 0.01201 -0.00034 0.01167 1.75645 D3 -0.32278 -0.00018 0.00767 -0.00087 0.00681 -0.31597 D4 2.40836 -0.00015 -0.01040 0.00037 -0.01003 2.39833 D5 -1.74481 -0.00022 -0.01198 0.00035 -0.01164 -1.75645 D6 0.32281 0.00017 -0.00770 0.00086 -0.00684 0.31597 D7 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 D8 -3.08968 0.00003 -0.00495 0.00189 -0.00305 -3.09274 D9 3.08972 -0.00003 0.00490 -0.00188 0.00302 3.09273 D10 0.00003 0.00000 -0.00003 -0.00001 -0.00004 -0.00001 D11 0.20165 0.00015 -0.00461 0.00057 -0.00404 0.19761 D12 -2.98283 0.00013 -0.00054 -0.00097 -0.00151 -2.98434 D13 -0.20167 -0.00015 0.00464 -0.00056 0.00407 -0.19760 D14 2.98284 -0.00013 0.00055 0.00095 0.00150 2.98433 Item Value Threshold Converged? Maximum Force 0.000344 0.000450 YES RMS Force 0.000162 0.000300 YES Maximum Displacement 0.013008 0.001800 NO RMS Displacement 0.004029 0.001200 NO Predicted change in Energy=-4.248547D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981716 -0.277989 0.143619 2 6 0 0.820287 1.019636 0.085240 3 6 0 -0.244521 1.816659 0.084869 4 1 0 -1.442516 -0.893262 0.921190 5 1 0 1.877478 1.214698 0.000280 6 1 0 -0.355286 2.885939 -0.000501 7 1 0 -1.254953 -0.643513 -0.861567 8 8 0 0.438772 -0.300921 0.287995 9 8 0 -1.404122 1.078486 0.287347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221363 0.000000 3 C 2.221364 1.330061 0.000000 4 H 1.093395 3.078680 3.078684 0.000000 5 H 3.228568 1.078387 2.207350 4.039051 0.000000 6 H 3.228564 2.207354 1.078387 4.039053 2.788957 7 H 1.103932 2.822964 2.822969 1.809910 3.742706 8 O 1.427991 1.389437 2.234344 2.071485 2.109444 9 O 1.427974 2.234347 1.389449 2.071478 3.296947 6 7 8 9 6 H 0.000000 7 H 3.742708 0.000000 8 O 3.296944 2.075468 0.000000 9 O 2.109455 2.075460 2.301961 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 1.137088 0.000037 -0.093366 2 6 0 -0.981509 0.664995 -0.031453 3 6 0 -0.981464 -0.665066 -0.031450 4 1 0 1.948727 0.000075 0.639271 5 1 0 -1.774767 1.394412 -0.071611 6 1 0 -1.774663 -1.394545 -0.071608 7 1 0 1.535596 0.000058 -1.122858 8 8 0 0.313728 1.150994 0.097777 9 8 0 0.313824 -1.150968 0.097776 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9513057 8.5608927 4.5427073 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 177.6610846869 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= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Cyclohexadiene and dioxole\CP2215_B3LYP_dioxole.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000493 -0.000238 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=7023223. 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) = -267.110479124 A.U. after 9 cycles NFock= 9 Conv=0.52D-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 0.000002074 -0.000005154 -0.000008881 2 6 0.000022491 -0.000059350 0.000010404 3 6 -0.000068269 0.000001705 0.000009725 4 1 -0.000006390 -0.000008278 0.000002211 5 1 0.000003271 0.000009615 -0.000007641 6 1 0.000008187 0.000005763 -0.000007761 7 1 0.000001358 0.000001533 -0.000002486 8 8 0.000013172 0.000025434 0.000001720 9 8 0.000024106 0.000028733 0.000002709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068269 RMS 0.000020806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038067 RMS 0.000010828 Search for a local minimum. Step number 10 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 3 5 4 6 7 8 9 10 DE= -3.92D-06 DEPred=-4.25D-06 R= 9.23D-01 TightC=F SS= 1.41D+00 RLast= 2.57D-02 DXNew= 1.4270D+00 7.7039D-02 Trust test= 9.23D-01 RLast= 2.57D-02 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 0 0 1 1 0 Eigenvalues --- 0.00348 0.01039 0.01908 0.02661 0.04537 Eigenvalues --- 0.08048 0.08815 0.09510 0.09798 0.10308 Eigenvalues --- 0.11312 0.14971 0.20516 0.27508 0.28584 Eigenvalues --- 0.29426 0.32096 0.32901 0.35984 0.36113 Eigenvalues --- 0.53203 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-1.04832299D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.84023 0.07414 0.05372 0.03191 Iteration 1 RMS(Cart)= 0.00040757 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06622 0.00001 0.00000 0.00000 0.00000 2.06621 R2 2.08613 0.00000 -0.00001 0.00003 0.00002 2.08615 R3 2.69851 0.00001 -0.00001 -0.00003 -0.00005 2.69847 R4 2.69848 0.00001 0.00000 0.00002 0.00002 2.69850 R5 2.51345 0.00004 0.00005 0.00004 0.00010 2.51355 R6 2.03786 0.00001 0.00001 0.00001 0.00002 2.03788 R7 2.62565 -0.00003 -0.00002 -0.00003 -0.00005 2.62560 R8 2.03786 0.00001 0.00001 0.00001 0.00002 2.03788 R9 2.62568 -0.00003 -0.00003 -0.00007 -0.00010 2.62558 A1 1.93575 0.00000 0.00006 0.00001 0.00006 1.93581 A2 1.91589 0.00000 0.00005 -0.00001 0.00005 1.91594 A3 1.91591 0.00000 0.00005 -0.00002 0.00003 1.91593 A4 1.91023 0.00000 -0.00010 0.00006 -0.00005 1.91018 A5 1.91024 0.00000 -0.00011 0.00004 -0.00007 1.91018 A6 1.87479 0.00000 0.00005 -0.00008 -0.00003 1.87476 A7 2.31369 -0.00001 -0.00009 -0.00003 -0.00012 2.31357 A8 1.92810 0.00000 0.00000 -0.00004 -0.00003 1.92807 A9 2.04047 0.00001 0.00010 0.00006 0.00016 2.04063 A10 2.31370 -0.00001 -0.00010 -0.00004 -0.00014 2.31356 A11 1.92809 0.00000 0.00001 -0.00002 -0.00001 1.92808 A12 2.04047 0.00001 0.00010 0.00006 0.00016 2.04063 A13 1.81638 0.00000 -0.00003 -0.00010 -0.00013 1.81625 A14 1.81638 0.00000 -0.00003 -0.00011 -0.00014 1.81625 D1 -2.39834 -0.00001 -0.00008 -0.00082 -0.00090 -2.39923 D2 1.75645 0.00000 -0.00012 -0.00086 -0.00098 1.75548 D3 -0.31597 0.00000 0.00004 -0.00089 -0.00086 -0.31683 D4 2.39833 0.00001 0.00009 0.00083 0.00092 2.39925 D5 -1.75645 0.00000 0.00012 0.00086 0.00097 -1.75548 D6 0.31597 0.00000 -0.00004 0.00090 0.00086 0.31683 D7 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 D8 -3.09274 -0.00001 -0.00022 0.00008 -0.00015 -3.09288 D9 3.09273 0.00001 0.00022 -0.00007 0.00015 3.09289 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D11 0.19761 0.00000 -0.00003 0.00055 0.00052 0.19813 D12 -2.98434 0.00001 0.00015 0.00050 0.00064 -2.98369 D13 -0.19760 0.00000 0.00003 -0.00056 -0.00053 -0.19814 D14 2.98433 -0.00001 -0.00014 -0.00050 -0.00064 2.98369 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001036 0.001800 YES RMS Displacement 0.000408 0.001200 YES Predicted change in Energy=-2.514514D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0934 -DE/DX = 0.0 ! ! R2 R(1,7) 1.1039 -DE/DX = 0.0 ! ! R3 R(1,8) 1.428 -DE/DX = 0.0 ! ! R4 R(1,9) 1.428 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3301 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0784 -DE/DX = 0.0 ! ! R7 R(2,8) 1.3894 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0784 -DE/DX = 0.0 ! ! R9 R(3,9) 1.3894 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.9104 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.7726 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.7733 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.4482 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.4488 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.4175 -DE/DX = 0.0 ! ! A7 A(3,2,5) 132.5646 -DE/DX = 0.0 ! ! A8 A(3,2,8) 110.472 -DE/DX = 0.0 ! ! A9 A(5,2,8) 116.9105 -DE/DX = 0.0 ! ! A10 A(2,3,6) 132.5652 -DE/DX = 0.0 ! ! A11 A(2,3,9) 110.4714 -DE/DX = 0.0 ! ! A12 A(6,3,9) 116.9105 -DE/DX = 0.0 ! ! A13 A(1,8,2) 104.071 -DE/DX = 0.0 ! ! A14 A(1,9,3) 104.0712 -DE/DX = 0.0 ! ! D1 D(4,1,8,2) -137.4146 -DE/DX = 0.0 ! ! D2 D(7,1,8,2) 100.6373 -DE/DX = 0.0 ! ! D3 D(9,1,8,2) -18.1039 -DE/DX = 0.0 ! ! D4 D(4,1,9,3) 137.4139 -DE/DX = 0.0 ! ! D5 D(7,1,9,3) -100.6372 -DE/DX = 0.0 ! ! D6 D(8,1,9,3) 18.1037 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0002 -DE/DX = 0.0 ! ! D8 D(5,2,3,9) -177.2007 -DE/DX = 0.0 ! ! D9 D(8,2,3,6) 177.2006 -DE/DX = 0.0 ! ! D10 D(8,2,3,9) -0.0004 -DE/DX = 0.0 ! ! D11 D(3,2,8,1) 11.3222 -DE/DX = 0.0 ! ! D12 D(5,2,8,1) -170.9899 -DE/DX = 0.0 ! ! D13 D(2,3,9,1) -11.3218 -DE/DX = 0.0 ! ! D14 D(6,3,9,1) 170.9898 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981716 -0.277989 0.143619 2 6 0 0.820287 1.019636 0.085240 3 6 0 -0.244521 1.816659 0.084869 4 1 0 -1.442516 -0.893262 0.921190 5 1 0 1.877478 1.214698 0.000280 6 1 0 -0.355286 2.885939 -0.000501 7 1 0 -1.254953 -0.643513 -0.861567 8 8 0 0.438772 -0.300921 0.287995 9 8 0 -1.404122 1.078486 0.287347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221363 0.000000 3 C 2.221364 1.330061 0.000000 4 H 1.093395 3.078680 3.078684 0.000000 5 H 3.228568 1.078387 2.207350 4.039051 0.000000 6 H 3.228564 2.207354 1.078387 4.039053 2.788957 7 H 1.103932 2.822964 2.822969 1.809910 3.742706 8 O 1.427991 1.389437 2.234344 2.071485 2.109444 9 O 1.427974 2.234347 1.389449 2.071478 3.296947 6 7 8 9 6 H 0.000000 7 H 3.742708 0.000000 8 O 3.296944 2.075468 0.000000 9 O 2.109455 2.075460 2.301961 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 1.137088 0.000037 -0.093366 2 6 0 -0.981509 0.664995 -0.031453 3 6 0 -0.981464 -0.665066 -0.031450 4 1 0 1.948727 0.000075 0.639271 5 1 0 -1.774767 1.394412 -0.071611 6 1 0 -1.774663 -1.394545 -0.071608 7 1 0 1.535596 0.000058 -1.122858 8 8 0 0.313728 1.150994 0.097777 9 8 0 0.313824 -1.150968 0.097776 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9513057 8.5608927 4.5427073 ********************************************************************** 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 -- -19.17676 -19.17675 -10.29282 -10.23517 -10.23427 Alpha occ. eigenvalues -- -1.10930 -1.01364 -0.76950 -0.65006 -0.61314 Alpha occ. eigenvalues -- -0.53938 -0.50515 -0.45206 -0.44143 -0.38874 Alpha occ. eigenvalues -- -0.36708 -0.35247 -0.33774 -0.19591 Alpha virt. eigenvalues -- 0.03798 0.11560 0.11924 0.13055 0.14116 Alpha virt. eigenvalues -- 0.16652 0.16679 0.19469 0.32420 0.39148 Alpha virt. eigenvalues -- 0.48285 0.51815 0.53316 0.54520 0.58048 Alpha virt. eigenvalues -- 0.60433 0.62294 0.66866 0.72951 0.80968 Alpha virt. eigenvalues -- 0.82788 0.83243 0.86841 0.89893 0.96017 Alpha virt. eigenvalues -- 1.00696 1.03436 1.05753 1.05959 1.15353 Alpha virt. eigenvalues -- 1.21343 1.28740 1.39397 1.44131 1.45399 Alpha virt. eigenvalues -- 1.51826 1.57137 1.68541 1.71634 1.86137 Alpha virt. eigenvalues -- 1.91131 1.93704 1.97946 1.99312 2.06389 Alpha virt. eigenvalues -- 2.14263 2.18735 2.24263 2.26724 2.37789 Alpha virt. eigenvalues -- 2.42051 2.52281 2.55129 2.68945 2.71598 Alpha virt. eigenvalues -- 2.72860 2.86856 2.90451 3.10265 3.91149 Alpha virt. eigenvalues -- 4.02908 4.14598 4.29395 4.33734 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17676 -19.17675 -10.29282 -10.23517 -10.23427 1 1 C 1S 0.00000 0.00002 0.99304 0.00001 0.00000 2 2S 0.00001 0.00036 0.04864 -0.00046 0.00000 3 2PX -0.00001 -0.00027 -0.00103 -0.00016 0.00000 4 2PY 0.00042 -0.00001 0.00000 0.00000 0.00001 5 2PZ 0.00000 0.00009 0.00016 0.00008 0.00000 6 3S -0.00006 -0.00280 -0.01356 0.00268 0.00000 7 3PX 0.00002 0.00076 0.00058 -0.00191 0.00000 8 3PY -0.00119 0.00003 0.00000 0.00000 0.00029 9 3PZ -0.00001 -0.00035 0.00043 -0.00030 0.00000 10 4XX 0.00000 0.00017 -0.00871 0.00026 0.00000 11 4YY 0.00001 0.00038 -0.00873 0.00005 0.00000 12 4ZZ 0.00000 0.00004 -0.00882 -0.00011 0.00000 13 4XY -0.00019 0.00000 0.00000 0.00000 0.00007 14 4XZ 0.00000 -0.00004 0.00000 -0.00008 0.00000 15 4YZ 0.00006 0.00000 0.00000 0.00000 0.00003 16 2 C 1S 0.00001 -0.00001 -0.00010 0.70208 -0.70188 17 2S 0.00017 0.00022 -0.00034 0.03428 -0.03495 18 2PX 0.00030 0.00020 0.00006 0.00078 -0.00077 19 2PY 0.00008 0.00013 0.00015 0.00042 0.00010 20 2PZ 0.00003 0.00003 0.00000 0.00003 -0.00006 21 3S -0.00178 -0.00113 0.00055 -0.00469 0.01147 22 3PX -0.00162 -0.00039 0.00114 -0.00018 -0.00014 23 3PY -0.00016 -0.00050 -0.00080 -0.00011 -0.00280 24 3PZ -0.00015 -0.00009 -0.00001 0.00005 0.00001 25 4XX 0.00012 0.00005 0.00018 -0.00652 0.00617 26 4YY 0.00014 -0.00003 -0.00001 -0.00659 0.00628 27 4ZZ 0.00003 -0.00002 -0.00012 -0.00696 0.00679 28 4XY 0.00004 0.00010 -0.00002 0.00002 0.00004 29 4XZ 0.00001 0.00000 -0.00001 0.00005 -0.00006 30 4YZ 0.00001 0.00001 0.00001 -0.00001 -0.00001 31 3 C 1S -0.00001 -0.00001 -0.00010 0.70154 0.70242 32 2S -0.00016 0.00023 -0.00034 0.03425 0.03498 33 2PX -0.00029 0.00021 0.00006 0.00078 0.00077 34 2PY 0.00007 -0.00014 -0.00015 -0.00042 0.00010 35 2PZ -0.00003 0.00003 0.00000 0.00003 0.00006 36 3S 0.00173 -0.00121 0.00055 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-0.04052 0.44882 75 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 76 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00002 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00060 0.00164 79 4YY 0.00000 0.00000 0.00000 -0.00043 -0.00421 80 4ZZ 0.00000 0.00000 0.00000 -0.00038 -0.00580 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 2PX 0.53912 72 2PY 0.00000 0.66465 73 2PZ 0.00000 0.00000 0.82418 74 3S 0.00000 0.00000 0.00000 0.73072 75 3PX 0.14001 0.00000 0.00000 0.00000 0.14727 76 3PY 0.00000 0.21207 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.29541 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00145 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.01156 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00790 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 3PY 0.27079 77 3PZ 0.00000 0.42632 78 4XX 0.00000 0.00000 0.00097 79 4YY 0.00000 0.00000 -0.00013 0.00295 80 4ZZ 0.00000 0.00000 0.00003 -0.00010 0.00069 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 81 4XY 0.00164 82 4XZ 0.00000 0.00061 83 4YZ 0.00000 0.00000 0.00148 Gross orbital populations: 1 1 1 C 1S 1.99194 2 2S 0.71049 3 2PX 0.67250 4 2PY 0.53052 5 2PZ 0.78008 6 3S 0.45822 7 3PX 0.18282 8 3PY 0.09873 9 3PZ 0.29809 10 4XX 0.00607 11 4YY 0.00369 12 4ZZ 0.00869 13 4XY 0.02469 14 4XZ 0.02011 15 4YZ 0.01137 16 2 C 1S 1.99165 17 2S 0.70770 18 2PX 0.62550 19 2PY 0.77081 20 2PZ 0.64304 21 3S 0.44911 22 3PX 0.11661 23 3PY 0.16227 24 3PZ 0.43847 25 4XX 0.01376 26 4YY 0.00874 27 4ZZ -0.02627 28 4XY 0.02045 29 4XZ 0.00897 30 4YZ 0.00898 31 3 C 1S 1.99165 32 2S 0.70770 33 2PX 0.62548 34 2PY 0.77082 35 2PZ 0.64304 36 3S 0.44911 37 3PX 0.11661 38 3PY 0.16227 39 3PZ 0.43847 40 4XX 0.01376 41 4YY 0.00874 42 4ZZ -0.02627 43 4XY 0.02045 44 4XZ 0.00897 45 4YZ 0.00898 46 4 H 1S 0.53976 47 2S 0.30153 48 5 H 1S 0.52714 49 2S 0.30799 50 6 H 1S 0.52714 51 2S 0.30799 52 7 H 1S 0.53982 53 2S 0.32554 54 8 O 1S 1.99238 55 2S 0.90235 56 2PX 0.81760 57 2PY 0.96234 58 2PZ 1.13063 59 3S 1.00046 60 3PX 0.40388 61 3PY 0.56004 62 3PZ 0.68736 63 4XX 0.01030 64 4YY -0.00009 65 4ZZ -0.01418 66 4XY 0.01075 67 4XZ 0.00485 68 4YZ 0.00407 69 9 O 1S 1.99238 70 2S 0.90235 71 2PX 0.81760 72 2PY 0.96233 73 2PZ 1.13064 74 3S 1.00045 75 3PX 0.40389 76 3PY 0.56003 77 3PZ 0.68736 78 4XX 0.01030 79 4YY -0.00008 80 4ZZ -0.01418 81 4XY 0.01075 82 4XZ 0.00485 83 4YZ 0.00407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.655014 -0.060681 -0.060682 0.370623 0.006378 0.006378 2 C -0.060681 4.824502 0.629410 0.004577 0.372560 -0.041797 3 C -0.060682 0.629410 4.824515 0.004577 -0.041798 0.372559 4 H 0.370623 0.004577 0.004577 0.593585 -0.000197 -0.000197 5 H 0.006378 0.372560 -0.041798 -0.000197 0.529468 0.000923 6 H 0.006378 -0.041797 0.372559 -0.000197 0.000923 0.529467 7 H 0.352170 0.007476 0.007476 -0.067078 -0.000052 -0.000052 8 O 0.264405 0.249822 -0.046085 -0.032299 -0.034820 0.002675 9 O 0.264411 -0.046083 0.249819 -0.032300 0.002675 -0.034820 7 8 9 1 C 0.352170 0.264405 0.264411 2 C 0.007476 0.249822 -0.046083 3 C 0.007476 -0.046085 0.249819 4 H -0.067078 -0.032299 -0.032300 5 H -0.000052 -0.034820 0.002675 6 H -0.000052 0.002675 -0.034820 7 H 0.673603 -0.054088 -0.054089 8 O -0.054088 8.165806 -0.042672 9 O -0.054089 -0.042672 8.165802 Mulliken charges: 1 1 C 0.201985 2 C 0.060215 3 C 0.060209 4 H 0.158711 5 H 0.164865 6 H 0.164865 7 H 0.134635 8 O -0.472743 9 O -0.472742 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495330 2 C 0.225080 3 C 0.225074 8 O -0.472743 9 O -0.472742 Electronic spatial extent (au): = 296.4447 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5950 Y= 0.0000 Z= -0.3855 Tot= 0.7090 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0488 YY= -30.8552 ZZ= -29.5562 XY= 0.0003 XZ= 0.0996 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7712 YY= -3.0351 ZZ= -1.7361 XY= 0.0003 XZ= 0.0996 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0961 YYY= -0.0007 ZZZ= 0.8322 XYY= -6.3078 XXY= 0.0006 XXZ= 0.3981 XZZ= 3.2732 YZZ= 0.0002 YYZ= -0.3617 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6925 YYYY= -155.0409 ZZZZ= -35.1622 XXXY= -0.0006 XXXZ= 3.0282 YYYX= 0.0008 YYYZ= 0.0000 ZZZX= -0.1104 ZZZY= 0.0000 XXYY= -46.7647 XXZZ= -36.6569 YYZZ= -32.2947 XXYZ= 0.0001 YYXZ= 0.0857 ZZXY= -0.0001 N-N= 1.776610846869D+02 E-N=-9.803280096508D+02 KE= 2.647883822694D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176758 29.026881 2 O -19.176755 29.027150 3 O -10.292824 15.888546 4 O -10.235172 15.873849 5 O -10.234271 15.887498 6 O -1.109303 2.289706 7 O -1.013639 2.786233 8 O -0.769496 1.767376 9 O -0.650065 1.926337 10 O -0.613135 1.765153 11 O -0.539376 1.341756 12 O -0.505145 1.277273 13 O -0.452060 1.631003 14 O -0.441430 1.750094 15 O -0.388740 2.034621 16 O -0.367079 2.412305 17 O -0.352472 1.370410 18 O -0.337742 2.361960 19 O -0.195911 1.976041 20 V 0.037982 1.654386 21 V 0.115599 1.811238 22 V 0.119241 1.062988 23 V 0.130545 1.305084 24 V 0.141156 1.849799 25 V 0.166523 1.457312 26 V 0.166791 1.208120 27 V 0.194687 2.514598 28 V 0.324203 1.770096 29 V 0.391476 2.410042 30 V 0.482850 1.804103 31 V 0.518152 2.098457 32 V 0.533159 2.402007 33 V 0.545199 2.660823 34 V 0.580483 1.855821 35 V 0.604328 2.568152 36 V 0.622942 2.167908 37 V 0.668662 2.012219 38 V 0.729512 2.129862 39 V 0.809676 2.682594 40 V 0.827877 2.796712 41 V 0.832434 2.633563 42 V 0.868405 2.432740 43 V 0.898931 2.691813 44 V 0.960165 3.303294 45 V 1.006964 2.497724 46 V 1.034363 2.498077 47 V 1.057529 3.080245 48 V 1.059592 2.786928 49 V 1.153534 2.737915 50 V 1.213429 2.662733 51 V 1.287402 3.090808 52 V 1.393967 2.491809 53 V 1.441315 2.705035 54 V 1.453991 2.736567 55 V 1.518260 2.852303 56 V 1.571372 2.712075 57 V 1.685410 2.816097 58 V 1.716343 2.746898 59 V 1.861366 3.319975 60 V 1.911310 3.619636 61 V 1.937043 3.620112 62 V 1.979462 3.839627 63 V 1.993122 3.553582 64 V 2.063890 3.605629 65 V 2.142633 3.557450 66 V 2.187346 3.889073 67 V 2.242627 3.531630 68 V 2.267241 3.590849 69 V 2.377886 3.636904 70 V 2.420514 3.728339 71 V 2.522813 3.776068 72 V 2.551288 4.350627 73 V 2.689448 4.423302 74 V 2.715976 4.284508 75 V 2.728599 4.876925 76 V 2.868564 4.608707 77 V 2.904506 4.699940 78 V 3.102654 4.777320 79 V 3.911491 10.626667 80 V 4.029084 11.034893 81 V 4.145978 10.299077 82 V 4.293947 10.139291 83 V 4.337339 10.004442 Total kinetic energy from orbitals= 2.647883822694D+02 1|1| IMPERIAL COLLEGE-CHWS-293|FOpt|RB3LYP|6-31G(d)|C3H4O2|CP2215|23-M ar-2018|0||# opt=(calcfc,noeigen) freq b3lyp/6-31g(d) geom=connectivit y integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C ,-0.9817162303,-0.2779890042,0.1436194613|C,0.8202874149,1.0196356552, 0.0852399448|C,-0.2445213816,1.8166585983,0.0848686891|H,-1.442516131, -0.8932621079,0.9211898286|H,1.8774776608,1.2146977649,0.0002796646|H, -0.3552858576,2.8859391514,-0.0005011283|H,-1.2549529848,-0.6435126181 ,-0.8615665846|O,0.4387723377,-0.3009211722,0.2879952402|O,-1.40412214 81,1.0784864725,0.2873471744||Version=EM64W-G09RevD.01|State=1-A|HF=-2 67.1104791|RMSD=5.167e-009|RMSF=2.081e-005|Dipole=0.134924,0.1801773,- 0.1647151|Quadrupole=-0.1810006,1.4477567,-1.266756,2.7727857,-0.20876 65,-0.2784396|PG=C01 [X(C3H4O2)]||@ NOBODY LOSES ALL THE TIME I HAD AN UNCLE NAMED SOL WHO WAS A BORN FAILURE AND NEARLY EVERYBODY SAID HE SHOULD HAVE GONE INTO VAUDEVILLE PERHAPS BECAUSE MY UNCLE SOL COULD SING MCCANN HE WAS A DIVER ON XMAS EVE LIKE HELL ITSELF WHICH MAY OR MAY NOT ACCOUNT FOR THE FACT THAT MY UNCLE SOL INDULGED IN THAT POSSIBLY MOST INEXCUSABLE OF ALL TO USE A HIGHFALOOTIN PHRASE LUXURIES THAT IS OR TO WIT FARMING AND BE IT NEEDLESSLY ADDED MY UNCLE SOL'S FARM FAILED BECAUSE THE CHICKENS ATE THE VEGETABLES SO MY UNCLE SOL HAD A CHICKEN FARM TILL THE SKUNKS ATE THE CHICKENS WHEN MY UNCLE SOL HAD A SKUNK FARM BUT THE SKUNKS CAUGHT COLD AND DIED AND SO MY UNCLE SOL IMITATED THE SKUNKS IN A SUBTLE MANNER OR BY DROWNING HIMSELF IN THE WATERTANK BUT SOMEBODY WHO'D GIVEN MY UNCLE SOL A VICTOR VICTROLA AND RECORDS WHILE HE LIVED PRESENTED TO HIM UPON THE AUSPICIOUS OCCASION OF HIS DECEASE A SCRUMPTIOUS NOT TO MENTION SPLENDIFEROUS FUNERAL WITH TALL BOYS IN BLACK GLOVES AND FLOWERS AND EVERYTHING AND I REMEMBER WE ALL CRIED LIKE THE MISSOURI WHEN MY UNCLE SOL'S COFFIN LURCHED BECAUSE SOMEBODY PRESSED A BUTTON (AND DOWN WENT MY UNCLE SOL AND STARTED A WORM FARM) E. E. CUMMINGS Job cpu time: 0 days 0 hours 2 minutes 20.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 23 13:56:56 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Cyclohexadiene and dioxole\CP2215_B3LYP_dioxole.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9817162303,-0.2779890042,0.1436194613 C,0,0.8202874149,1.0196356552,0.0852399448 C,0,-0.2445213816,1.8166585983,0.0848686891 H,0,-1.442516131,-0.8932621079,0.9211898286 H,0,1.8774776608,1.2146977649,0.0002796646 H,0,-0.3552858576,2.8859391514,-0.0005011283 H,0,-1.2549529848,-0.6435126181,-0.8615665846 O,0,0.4387723377,-0.3009211722,0.2879952402 O,0,-1.4041221481,1.0784864725,0.2873471744 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0934 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.1039 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.428 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.428 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3301 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0784 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.3894 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0784 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.3894 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.9104 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.7726 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.7733 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.4482 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.4488 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.4175 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 132.5646 calculate D2E/DX2 analytically ! ! A8 A(3,2,8) 110.472 calculate D2E/DX2 analytically ! ! A9 A(5,2,8) 116.9105 calculate D2E/DX2 analytically ! ! A10 A(2,3,6) 132.5652 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 110.4714 calculate D2E/DX2 analytically ! ! A12 A(6,3,9) 116.9105 calculate D2E/DX2 analytically ! ! A13 A(1,8,2) 104.071 calculate D2E/DX2 analytically ! ! A14 A(1,9,3) 104.0712 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,2) -137.4146 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,2) 100.6373 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,2) -18.1039 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,3) 137.4139 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,3) -100.6372 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,3) 18.1037 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) 0.0002 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,9) -177.2007 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,6) 177.2006 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,9) -0.0004 calculate D2E/DX2 analytically ! ! D11 D(3,2,8,1) 11.3222 calculate D2E/DX2 analytically ! ! D12 D(5,2,8,1) -170.9899 calculate D2E/DX2 analytically ! ! D13 D(2,3,9,1) -11.3218 calculate D2E/DX2 analytically ! ! D14 D(6,3,9,1) 170.9898 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981716 -0.277989 0.143619 2 6 0 0.820287 1.019636 0.085240 3 6 0 -0.244521 1.816659 0.084869 4 1 0 -1.442516 -0.893262 0.921190 5 1 0 1.877478 1.214698 0.000280 6 1 0 -0.355286 2.885939 -0.000501 7 1 0 -1.254953 -0.643513 -0.861567 8 8 0 0.438772 -0.300921 0.287995 9 8 0 -1.404122 1.078486 0.287347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221363 0.000000 3 C 2.221364 1.330061 0.000000 4 H 1.093395 3.078680 3.078684 0.000000 5 H 3.228568 1.078387 2.207350 4.039051 0.000000 6 H 3.228564 2.207354 1.078387 4.039053 2.788957 7 H 1.103932 2.822964 2.822969 1.809910 3.742706 8 O 1.427991 1.389437 2.234344 2.071485 2.109444 9 O 1.427974 2.234347 1.389449 2.071478 3.296947 6 7 8 9 6 H 0.000000 7 H 3.742708 0.000000 8 O 3.296944 2.075468 0.000000 9 O 2.109455 2.075460 2.301961 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 1.137088 0.000037 -0.093366 2 6 0 -0.981509 0.664995 -0.031453 3 6 0 -0.981464 -0.665066 -0.031450 4 1 0 1.948727 0.000075 0.639271 5 1 0 -1.774767 1.394412 -0.071611 6 1 0 -1.774663 -1.394545 -0.071608 7 1 0 1.535596 0.000058 -1.122858 8 8 0 0.313728 1.150994 0.097777 9 8 0 0.313824 -1.150968 0.097776 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9513057 8.5608927 4.5427073 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.148784594099 0.000069909354 -0.176435303214 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.148784594099 0.000069909354 -0.176435303214 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.148784594099 0.000069909354 -0.176435303214 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.148784594099 0.000069909354 -0.176435303214 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.854783268308 1.256658554169 -0.059437826653 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.854783268308 1.256658554169 -0.059437826653 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.854783268308 1.256658554169 -0.059437826653 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.854783268308 1.256658554169 -0.059437826653 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.854697530851 -1.256793340357 -0.059432050465 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.854697530851 -1.256793340357 -0.059432050465 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.854697530851 -1.256793340357 -0.059432050465 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.854697530851 -1.256793340357 -0.059432050465 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 3.682559678854 0.000141990340 1.208046267302 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 3.682559678854 0.000141990340 1.208046267302 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -3.353822734810 2.635056073168 -0.135326099800 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -3.353822734810 2.635056073168 -0.135326099800 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -3.353627286821 -2.635308904729 -0.135319271885 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -3.353627286821 -2.635308904729 -0.135319271885 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 2.901856833934 0.000109065418 -2.121894972059 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 2.901856833934 0.000109065418 -2.121894972059 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 0.592859899166 2.175062677209 0.184771498150 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 0.592859899166 2.175062677209 0.184771498150 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 0.592859899166 2.175062677209 0.184771498150 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 0.592859899166 2.175062677209 0.184771498150 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 0.593041443235 -2.175013797608 0.184769146654 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 0.593041443235 -2.175013797608 0.184769146654 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 0.593041443235 -2.175013797608 0.184769146654 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 0.593041443235 -2.175013797608 0.184769146654 0.8000000000D+00 0.1000000000D+01 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 177.6610846869 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= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Cyclohexadiene and dioxole\CP2215_B3LYP_dioxole.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=7023223. 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) = -267.110479124 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 83 NOA= 19 NOB= 19 NVA= 64 NVB= 64 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=6983111. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.05D-15 3.33D-09 XBig12= 4.56D+01 5.35D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.05D-15 3.33D-09 XBig12= 1.13D+01 8.87D-01. 27 vectors produced by pass 2 Test12= 4.05D-15 3.33D-09 XBig12= 8.73D-02 8.71D-02. 27 vectors produced by pass 3 Test12= 4.05D-15 3.33D-09 XBig12= 2.61D-04 4.67D-03. 27 vectors produced by pass 4 Test12= 4.05D-15 3.33D-09 XBig12= 5.19D-07 1.62D-04. 18 vectors produced by pass 5 Test12= 4.05D-15 3.33D-09 XBig12= 4.28D-10 3.85D-06. 3 vectors produced by pass 6 Test12= 4.05D-15 3.33D-09 XBig12= 3.50D-13 9.75D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 156 with 30 vectors. Isotropic polarizability for W= 0.000000 33.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17676 -19.17675 -10.29282 -10.23517 -10.23427 Alpha occ. eigenvalues -- -1.10930 -1.01364 -0.76950 -0.65006 -0.61314 Alpha occ. eigenvalues -- -0.53938 -0.50515 -0.45206 -0.44143 -0.38874 Alpha occ. eigenvalues -- -0.36708 -0.35247 -0.33774 -0.19591 Alpha virt. eigenvalues -- 0.03798 0.11560 0.11924 0.13055 0.14116 Alpha virt. eigenvalues -- 0.16652 0.16679 0.19469 0.32420 0.39148 Alpha virt. eigenvalues -- 0.48285 0.51815 0.53316 0.54520 0.58048 Alpha virt. eigenvalues -- 0.60433 0.62294 0.66866 0.72951 0.80968 Alpha virt. eigenvalues -- 0.82788 0.83243 0.86841 0.89893 0.96017 Alpha virt. eigenvalues -- 1.00696 1.03436 1.05753 1.05959 1.15353 Alpha virt. eigenvalues -- 1.21343 1.28740 1.39397 1.44131 1.45399 Alpha virt. eigenvalues -- 1.51826 1.57137 1.68541 1.71634 1.86137 Alpha virt. eigenvalues -- 1.91131 1.93704 1.97946 1.99312 2.06389 Alpha virt. eigenvalues -- 2.14263 2.18735 2.24263 2.26724 2.37789 Alpha virt. eigenvalues -- 2.42051 2.52281 2.55129 2.68945 2.71598 Alpha virt. eigenvalues -- 2.72860 2.86856 2.90451 3.10265 3.91149 Alpha virt. eigenvalues -- 4.02908 4.14598 4.29395 4.33734 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17676 -19.17675 -10.29282 -10.23517 -10.23427 1 1 C 1S 0.00000 0.00002 0.99304 0.00001 0.00000 2 2S 0.00001 0.00036 0.04864 -0.00046 0.00000 3 2PX -0.00001 -0.00027 -0.00103 -0.00016 0.00000 4 2PY 0.00042 -0.00001 0.00000 0.00000 0.00001 5 2PZ 0.00000 0.00009 0.00016 0.00008 0.00000 6 3S -0.00008 -0.00280 -0.01356 0.00268 0.00000 7 3PX 0.00002 0.00076 0.00058 -0.00191 0.00000 8 3PY -0.00119 0.00003 0.00000 0.00000 0.00029 9 3PZ -0.00001 -0.00035 0.00043 -0.00030 0.00000 10 4XX 0.00000 0.00017 -0.00871 0.00026 0.00000 11 4YY 0.00001 0.00038 -0.00873 0.00005 0.00000 12 4ZZ 0.00000 0.00004 -0.00882 -0.00011 0.00000 13 4XY -0.00019 0.00001 0.00000 0.00000 0.00007 14 4XZ 0.00000 -0.00004 0.00000 -0.00008 0.00000 15 4YZ 0.00006 0.00000 0.00000 0.00000 0.00003 16 2 C 1S 0.00001 -0.00001 -0.00010 0.70208 -0.70188 17 2S 0.00018 0.00022 -0.00034 0.03428 -0.03495 18 2PX 0.00030 0.00019 0.00006 0.00078 -0.00077 19 2PY 0.00008 0.00013 0.00015 0.00042 0.00010 20 2PZ 0.00003 0.00003 0.00000 0.00003 -0.00006 21 3S -0.00179 -0.00112 0.00055 -0.00469 0.01147 22 3PX -0.00163 -0.00038 0.00114 -0.00018 -0.00014 23 3PY -0.00017 -0.00050 -0.00080 -0.00011 -0.00280 24 3PZ -0.00015 -0.00009 -0.00001 0.00005 0.00001 25 4XX 0.00012 0.00004 0.00018 -0.00652 0.00617 26 4YY 0.00014 -0.00003 -0.00001 -0.00659 0.00628 27 4ZZ 0.00003 -0.00002 -0.00012 -0.00696 0.00679 28 4XY 0.00004 0.00010 -0.00002 0.00002 0.00004 29 4XZ 0.00001 0.00000 -0.00001 0.00005 -0.00006 30 4YZ 0.00001 0.00001 0.00001 -0.00001 -0.00001 31 3 C 1S -0.00001 -0.00001 -0.00010 0.70155 0.70241 32 2S -0.00016 0.00023 -0.00034 0.03425 0.03498 33 2PX -0.00029 0.00021 0.00006 0.00078 0.00077 34 2PY 0.00007 -0.00014 -0.00015 -0.00042 0.00010 35 2PZ -0.00003 0.00003 0.00000 0.00003 0.00006 36 3S 0.00172 -0.00122 0.00055 -0.00468 -0.01147 37 3PX 0.00160 -0.00047 0.00114 -0.00018 0.00014 38 3PY -0.00014 0.00051 0.00080 0.00012 -0.00280 39 3PZ 0.00015 -0.00010 -0.00001 0.00005 -0.00001 40 4XX -0.00012 0.00005 0.00018 -0.00652 -0.00617 41 4YY -0.00014 -0.00002 -0.00001 -0.00659 -0.00628 42 4ZZ -0.00003 -0.00001 -0.00012 -0.00696 -0.00680 43 4XY 0.00004 -0.00010 0.00002 -0.00002 0.00004 44 4XZ -0.00001 0.00000 -0.00001 0.00005 0.00006 45 4YZ 0.00001 -0.00001 -0.00001 0.00001 -0.00001 46 4 H 1S 0.00000 0.00017 -0.00019 -0.00001 0.00000 47 2S 0.00000 0.00014 0.00236 0.00035 0.00000 48 5 H 1S -0.00001 0.00012 0.00008 -0.00043 0.00031 49 2S -0.00027 0.00012 0.00066 0.00115 -0.00120 50 6 H 1S 0.00001 0.00012 0.00008 -0.00043 -0.00031 51 2S 0.00027 0.00011 0.00066 0.00115 0.00120 52 7 H 1S 0.00000 0.00013 -0.00007 -0.00024 0.00000 53 2S 0.00000 -0.00001 0.00285 -0.00005 0.00000 54 8 O 1S 0.72155 0.68181 -0.00007 0.00004 0.00005 55 2S 0.01869 0.01778 0.00000 0.00043 -0.00011 56 2PX -0.00022 -0.00019 -0.00010 0.00003 -0.00003 57 2PY -0.00066 -0.00060 -0.00001 -0.00007 -0.00003 58 2PZ -0.00012 -0.00012 0.00001 -0.00004 -0.00001 59 3S 0.00961 0.00862 0.00123 -0.00178 -0.00048 60 3PX -0.00026 -0.00010 0.00058 0.00030 -0.00073 61 3PY -0.00025 -0.00031 0.00046 0.00099 -0.00019 62 3PZ -0.00010 -0.00001 -0.00001 0.00034 -0.00005 63 4XX -0.00596 -0.00561 -0.00023 -0.00019 0.00051 64 4YY -0.00596 -0.00567 -0.00054 0.00014 0.00013 65 4ZZ -0.00594 -0.00555 0.00010 0.00041 -0.00019 66 4XY 0.00002 0.00000 0.00024 -0.00011 0.00028 67 4XZ -0.00001 0.00002 0.00002 -0.00005 0.00009 68 4YZ -0.00001 -0.00001 -0.00011 -0.00010 0.00004 69 9 O 1S -0.68179 0.72157 -0.00007 0.00004 -0.00005 70 2S -0.01766 0.01881 0.00000 0.00043 0.00011 71 2PX 0.00021 -0.00020 -0.00010 0.00003 0.00003 72 2PY -0.00062 0.00063 0.00001 0.00007 -0.00003 73 2PZ 0.00011 -0.00013 0.00001 -0.00004 0.00001 74 3S -0.00911 0.00915 0.00123 -0.00178 0.00048 75 3PX 0.00026 -0.00011 0.00058 0.00030 0.00073 76 3PY -0.00023 0.00033 -0.00046 -0.00099 -0.00019 77 3PZ 0.00010 -0.00001 -0.00001 0.00034 0.00005 78 4XX 0.00563 -0.00594 -0.00023 -0.00019 -0.00051 79 4YY 0.00563 -0.00600 -0.00054 0.00014 -0.00013 80 4ZZ 0.00561 -0.00587 0.00010 0.00040 0.00020 81 4XY 0.00002 0.00000 -0.00024 0.00011 0.00028 82 4XZ 0.00001 0.00001 0.00002 -0.00005 -0.00009 83 4YZ -0.00001 0.00002 0.00011 0.00010 0.00004 6 7 8 9 10 O O O O O Eigenvalues -- -1.10930 -1.01364 -0.76950 -0.65006 -0.61314 1 1 C 1S -0.08252 0.00000 0.11309 -0.12825 0.00000 2 2S 0.15888 0.00000 -0.23777 0.26937 0.00000 3 2PX -0.08472 0.00000 -0.01017 0.08643 -0.00001 4 2PY -0.00001 0.12692 0.00000 0.00001 0.21809 5 2PZ 0.01560 0.00000 -0.01357 -0.02173 0.00000 6 3S 0.02883 0.00000 -0.16662 0.25458 0.00000 7 3PX 0.01162 0.00000 -0.01385 0.03063 0.00000 8 3PY 0.00000 0.00553 0.00000 0.00000 0.05635 9 3PZ -0.00603 0.00000 0.00129 -0.01571 0.00000 10 4XX 0.00705 0.00000 0.00797 -0.00236 0.00000 11 4YY 0.00720 0.00000 -0.00380 -0.01342 0.00000 12 4ZZ -0.00952 0.00000 0.00174 0.00544 0.00000 13 4XY 0.00000 -0.02447 0.00000 0.00000 -0.01824 14 4XZ -0.00280 0.00000 -0.00048 0.00377 0.00000 15 4YZ 0.00000 0.00513 0.00000 0.00000 0.00687 16 2 C 1S -0.05891 -0.04449 -0.13165 -0.06784 0.09895 17 2S 0.10884 0.08521 0.26497 0.13719 -0.20541 18 2PX 0.07563 0.07491 -0.00343 -0.11510 0.00284 19 2PY -0.00969 0.04793 -0.08114 -0.16436 -0.14876 20 2PZ 0.00604 0.00651 0.00350 -0.01947 -0.00550 21 3S 0.03815 -0.01288 0.17511 0.10886 -0.17888 22 3PX -0.00536 -0.03691 -0.01209 -0.03222 0.02018 23 3PY 0.00230 0.02736 -0.00854 -0.02791 -0.03955 24 3PZ -0.00108 -0.00273 -0.00092 -0.00665 0.00048 25 4XX 0.01170 0.01443 -0.00542 -0.01369 -0.00550 26 4YY -0.00128 -0.00833 0.00771 0.00668 0.00349 27 4ZZ -0.00926 -0.00680 -0.01407 -0.00432 0.01076 28 4XY 0.00253 0.00746 -0.00279 -0.01215 0.00198 29 4XZ 0.00171 0.00201 0.00111 -0.00265 -0.00223 30 4YZ 0.00059 0.00085 0.00018 -0.00064 -0.00082 31 3 C 1S -0.05891 0.04449 -0.13165 -0.06784 -0.09894 32 2S 0.10884 -0.08520 0.26497 0.13720 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78 79 80 76 3PY 0.27079 77 3PZ 0.00000 0.42632 78 4XX 0.00000 0.00000 0.00097 79 4YY 0.00000 0.00000 -0.00013 0.00295 80 4ZZ 0.00000 0.00000 0.00003 -0.00010 0.00069 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 81 4XY 0.00164 82 4XZ 0.00000 0.00061 83 4YZ 0.00000 0.00000 0.00148 Gross orbital populations: 1 1 1 C 1S 1.99194 2 2S 0.71049 3 2PX 0.67250 4 2PY 0.53052 5 2PZ 0.78008 6 3S 0.45822 7 3PX 0.18282 8 3PY 0.09873 9 3PZ 0.29809 10 4XX 0.00607 11 4YY 0.00369 12 4ZZ 0.00869 13 4XY 0.02469 14 4XZ 0.02011 15 4YZ 0.01137 16 2 C 1S 1.99165 17 2S 0.70770 18 2PX 0.62550 19 2PY 0.77081 20 2PZ 0.64303 21 3S 0.44911 22 3PX 0.11661 23 3PY 0.16227 24 3PZ 0.43847 25 4XX 0.01376 26 4YY 0.00874 27 4ZZ -0.02627 28 4XY 0.02045 29 4XZ 0.00897 30 4YZ 0.00898 31 3 C 1S 1.99165 32 2S 0.70770 33 2PX 0.62548 34 2PY 0.77082 35 2PZ 0.64304 36 3S 0.44911 37 3PX 0.11661 38 3PY 0.16227 39 3PZ 0.43847 40 4XX 0.01376 41 4YY 0.00874 42 4ZZ -0.02627 43 4XY 0.02045 44 4XZ 0.00897 45 4YZ 0.00898 46 4 H 1S 0.53976 47 2S 0.30153 48 5 H 1S 0.52714 49 2S 0.30799 50 6 H 1S 0.52714 51 2S 0.30799 52 7 H 1S 0.53982 53 2S 0.32554 54 8 O 1S 1.99238 55 2S 0.90235 56 2PX 0.81760 57 2PY 0.96234 58 2PZ 1.13063 59 3S 1.00046 60 3PX 0.40388 61 3PY 0.56004 62 3PZ 0.68736 63 4XX 0.01030 64 4YY -0.00009 65 4ZZ -0.01418 66 4XY 0.01075 67 4XZ 0.00485 68 4YZ 0.00407 69 9 O 1S 1.99238 70 2S 0.90235 71 2PX 0.81760 72 2PY 0.96233 73 2PZ 1.13064 74 3S 1.00045 75 3PX 0.40389 76 3PY 0.56003 77 3PZ 0.68736 78 4XX 0.01030 79 4YY -0.00008 80 4ZZ -0.01418 81 4XY 0.01075 82 4XZ 0.00485 83 4YZ 0.00407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.655014 -0.060681 -0.060682 0.370623 0.006378 0.006378 2 C -0.060681 4.824502 0.629410 0.004577 0.372560 -0.041797 3 C -0.060682 0.629410 4.824514 0.004577 -0.041798 0.372559 4 H 0.370623 0.004577 0.004577 0.593585 -0.000197 -0.000197 5 H 0.006378 0.372560 -0.041798 -0.000197 0.529468 0.000923 6 H 0.006378 -0.041797 0.372559 -0.000197 0.000923 0.529467 7 H 0.352170 0.007476 0.007476 -0.067078 -0.000052 -0.000052 8 O 0.264405 0.249822 -0.046085 -0.032299 -0.034820 0.002675 9 O 0.264411 -0.046083 0.249819 -0.032300 0.002675 -0.034820 7 8 9 1 C 0.352170 0.264405 0.264411 2 C 0.007476 0.249822 -0.046083 3 C 0.007476 -0.046085 0.249819 4 H -0.067078 -0.032299 -0.032300 5 H -0.000052 -0.034820 0.002675 6 H -0.000052 0.002675 -0.034820 7 H 0.673603 -0.054088 -0.054089 8 O -0.054088 8.165806 -0.042672 9 O -0.054089 -0.042672 8.165802 Mulliken charges: 1 1 C 0.201984 2 C 0.060215 3 C 0.060209 4 H 0.158711 5 H 0.164865 6 H 0.164865 7 H 0.134635 8 O -0.472743 9 O -0.472742 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495330 2 C 0.225080 3 C 0.225074 8 O -0.472743 9 O -0.472742 APT charges: 1 1 C 0.770121 2 C 0.237593 3 C 0.237576 4 H -0.046290 5 H 0.082475 6 H 0.082477 7 H -0.097173 8 O -0.633389 9 O -0.633389 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.626657 2 C 0.320068 3 C 0.320052 8 O -0.633389 9 O -0.633389 Electronic spatial extent (au): = 296.4447 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5950 Y= 0.0000 Z= -0.3855 Tot= 0.7090 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0488 YY= -30.8552 ZZ= -29.5562 XY= 0.0003 XZ= 0.0996 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7712 YY= -3.0351 ZZ= -1.7361 XY= 0.0003 XZ= 0.0996 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0961 YYY= -0.0007 ZZZ= 0.8322 XYY= -6.3078 XXY= 0.0006 XXZ= 0.3981 XZZ= 3.2732 YZZ= 0.0002 YYZ= -0.3617 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6925 YYYY= -155.0409 ZZZZ= -35.1622 XXXY= -0.0006 XXXZ= 3.0282 YYYX= 0.0008 YYYZ= 0.0000 ZZZX= -0.1104 ZZZY= 0.0000 XXYY= -46.7647 XXZZ= -36.6569 YYZZ= -32.2947 XXYZ= 0.0001 YYXZ= 0.0857 ZZXY= -0.0001 N-N= 1.776610846869D+02 E-N=-9.803280074010D+02 KE= 2.647883815236D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176758 29.026881 2 O -19.176755 29.027150 3 O -10.292824 15.888546 4 O -10.235172 15.873849 5 O -10.234271 15.887498 6 O -1.109303 2.289706 7 O -1.013639 2.786233 8 O -0.769496 1.767376 9 O -0.650065 1.926337 10 O -0.613135 1.765152 11 O -0.539376 1.341756 12 O -0.505145 1.277272 13 O -0.452060 1.631003 14 O -0.441430 1.750094 15 O -0.388740 2.034621 16 O -0.367079 2.412305 17 O -0.352472 1.370411 18 O -0.337742 2.361960 19 O -0.195911 1.976041 20 V 0.037982 1.654386 21 V 0.115599 1.811238 22 V 0.119241 1.062987 23 V 0.130545 1.305084 24 V 0.141156 1.849800 25 V 0.166523 1.457312 26 V 0.166791 1.208120 27 V 0.194687 2.514598 28 V 0.324203 1.770095 29 V 0.391476 2.410042 30 V 0.482850 1.804103 31 V 0.518152 2.098457 32 V 0.533159 2.402007 33 V 0.545199 2.660823 34 V 0.580483 1.855821 35 V 0.604328 2.568152 36 V 0.622942 2.167908 37 V 0.668662 2.012219 38 V 0.729512 2.129862 39 V 0.809676 2.682594 40 V 0.827877 2.796712 41 V 0.832434 2.633563 42 V 0.868406 2.432740 43 V 0.898931 2.691813 44 V 0.960165 3.303294 45 V 1.006964 2.497725 46 V 1.034363 2.498077 47 V 1.057529 3.080245 48 V 1.059592 2.786928 49 V 1.153534 2.737915 50 V 1.213429 2.662733 51 V 1.287402 3.090808 52 V 1.393967 2.491809 53 V 1.441315 2.705035 54 V 1.453991 2.736567 55 V 1.518260 2.852303 56 V 1.571372 2.712075 57 V 1.685410 2.816097 58 V 1.716343 2.746898 59 V 1.861366 3.319975 60 V 1.911310 3.619636 61 V 1.937043 3.620112 62 V 1.979462 3.839627 63 V 1.993122 3.553582 64 V 2.063890 3.605629 65 V 2.142633 3.557450 66 V 2.187346 3.889073 67 V 2.242627 3.531630 68 V 2.267241 3.590849 69 V 2.377886 3.636904 70 V 2.420514 3.728339 71 V 2.522813 3.776068 72 V 2.551288 4.350627 73 V 2.689448 4.423302 74 V 2.715976 4.284508 75 V 2.728600 4.876925 76 V 2.868564 4.608707 77 V 2.904506 4.699940 78 V 3.102654 4.777320 79 V 3.911491 10.626667 80 V 4.029084 11.034893 81 V 4.145979 10.299077 82 V 4.293947 10.139291 83 V 4.337339 10.004442 Total kinetic energy from orbitals= 2.647883815236D+02 Exact polarizability: 40.133 0.000 37.496 -0.077 0.000 22.089 Approx polarizability: 51.837 0.000 68.278 0.486 0.000 30.552 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.1508 -0.0006 0.0005 0.0009 5.3338 7.0216 Low frequencies --- 151.5188 509.6838 715.4776 Diagonal vibrational polarizability: 4.9515544 3.8908722 16.7483187 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 151.5188 509.6838 715.4776 Red. masses -- 2.6209 4.5527 1.4388 Frc consts -- 0.0355 0.6968 0.4339 IR Inten -- 11.2865 0.1343 44.4138 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.18 0.00 -0.07 0.00 -0.04 0.00 -0.01 2 6 -0.02 0.00 0.10 -0.01 0.00 0.34 0.02 0.00 0.09 3 6 -0.02 0.00 0.10 0.01 0.00 -0.34 0.02 0.00 0.09 4 1 -0.25 0.00 0.54 0.00 0.03 0.00 -0.04 0.00 -0.01 5 1 -0.03 0.00 0.21 -0.03 -0.01 0.58 0.02 -0.05 -0.69 6 1 -0.03 0.00 0.21 0.03 -0.01 -0.58 0.02 0.05 -0.69 7 1 0.55 0.00 0.37 0.00 -0.13 0.00 -0.06 0.00 -0.01 8 8 -0.01 0.02 -0.18 -0.01 0.03 -0.18 0.00 0.09 -0.02 9 8 -0.01 -0.02 -0.18 0.01 0.03 0.18 0.00 -0.09 -0.02 4 5 6 A A A Frequencies -- 724.7418 780.2429 885.4523 Red. masses -- 3.6773 1.2717 8.1891 Frc consts -- 1.1380 0.4561 3.7828 IR Inten -- 12.8541 0.2045 15.8893 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.00 0.05 0.00 -0.01 0.00 0.00 -0.26 0.00 2 6 0.11 0.01 -0.07 0.00 0.01 -0.11 -0.19 0.33 0.00 3 6 0.11 -0.01 -0.07 0.00 0.01 0.11 0.19 0.33 0.00 4 1 -0.08 0.00 -0.04 0.00 0.01 0.00 0.00 0.24 0.00 5 1 -0.13 -0.22 0.52 -0.06 -0.01 0.70 -0.20 0.34 -0.16 6 1 -0.13 0.22 0.52 0.06 -0.01 -0.70 0.20 0.34 0.16 7 1 -0.34 0.00 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 8 8 -0.01 0.26 0.00 -0.01 0.00 -0.01 -0.28 -0.18 0.00 9 8 -0.01 -0.26 0.00 0.01 0.00 0.01 0.28 -0.18 0.00 7 8 9 A A A Frequencies -- 944.0091 1008.8403 1023.7926 Red. masses -- 3.4629 4.6461 5.4050 Frc consts -- 1.8182 2.7860 3.3379 IR Inten -- 91.0155 15.6856 15.7609 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.34 0.00 0.00 -0.14 0.00 0.45 0.00 -0.12 2 6 0.05 0.03 0.02 0.32 -0.03 -0.01 -0.22 0.00 -0.02 3 6 -0.05 0.03 -0.02 -0.32 -0.03 0.01 -0.22 0.00 -0.02 4 1 0.00 0.58 0.00 0.00 0.11 0.00 0.39 0.00 -0.05 5 1 0.33 0.32 0.10 0.49 0.16 -0.01 -0.32 -0.08 0.01 6 1 -0.33 0.32 -0.10 -0.50 0.16 0.01 -0.32 0.08 0.01 7 1 0.00 0.18 0.00 0.00 0.38 0.00 0.49 0.00 -0.08 8 8 0.02 -0.19 -0.04 -0.19 0.05 0.00 -0.01 0.17 0.07 9 8 -0.02 -0.19 0.04 0.19 0.05 0.00 -0.01 -0.17 0.07 10 11 12 A A A Frequencies -- 1121.0612 1167.1321 1205.5318 Red. masses -- 1.7689 1.5614 2.3221 Frc consts -- 1.3098 1.2532 1.9883 IR Inten -- 34.2686 14.4649 171.2289 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.09 0.09 0.00 0.16 0.12 0.00 -0.03 2 6 0.11 -0.06 0.01 0.02 -0.03 0.01 0.11 0.02 0.01 3 6 0.11 0.06 0.01 0.02 0.03 0.01 0.11 -0.02 0.01 4 1 -0.19 0.00 0.16 0.59 0.00 -0.37 0.10 0.00 -0.02 5 1 -0.31 -0.54 -0.03 -0.13 -0.20 -0.03 0.50 0.43 0.04 6 1 -0.31 0.54 -0.03 -0.13 0.20 -0.03 0.50 -0.43 0.04 7 1 0.32 0.00 0.01 -0.58 0.00 -0.09 0.05 0.00 -0.05 8 8 -0.08 -0.04 0.02 -0.04 -0.03 -0.05 -0.17 0.02 0.00 9 8 -0.08 0.04 0.02 -0.04 0.03 -0.05 -0.17 -0.02 0.00 13 14 15 A A A Frequencies -- 1220.5165 1315.5015 1466.7412 Red. masses -- 1.0785 1.2804 1.3627 Frc consts -- 0.9466 1.3055 1.7273 IR Inten -- 0.7383 2.4676 8.3115 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 2 6 0.03 0.00 0.01 0.08 0.06 0.01 -0.06 -0.04 -0.01 3 6 -0.03 0.00 -0.01 -0.08 0.06 -0.01 0.06 -0.04 0.01 4 1 0.00 0.76 0.00 0.00 0.16 0.00 0.00 0.62 0.00 5 1 -0.06 -0.10 0.00 -0.40 -0.46 -0.04 0.12 0.17 0.01 6 1 0.06 -0.10 0.00 0.40 -0.46 0.04 -0.12 0.17 -0.01 7 1 0.00 -0.63 0.00 0.00 0.45 0.00 0.00 0.71 0.00 8 8 0.01 0.01 0.03 0.02 -0.04 -0.01 0.05 0.02 0.00 9 8 -0.01 0.01 -0.03 -0.02 -0.04 0.01 -0.05 0.02 0.00 16 17 18 A A A Frequencies -- 1567.5342 1702.8423 2973.9390 Red. masses -- 1.1055 5.8165 1.0725 Frc consts -- 1.6005 9.9371 5.5885 IR Inten -- 7.2924 29.6406 125.8111 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 -0.02 0.03 0.00 0.01 -0.04 0.00 0.07 2 6 -0.01 0.00 0.00 0.07 0.46 0.01 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.07 -0.46 0.01 0.00 0.00 0.00 4 1 -0.45 0.00 0.54 0.07 0.00 -0.03 0.11 0.00 0.13 5 1 -0.01 0.00 0.00 -0.52 -0.04 -0.05 0.00 0.00 0.00 6 1 -0.01 0.00 0.00 -0.52 0.04 -0.05 0.00 0.00 0.00 7 1 -0.65 0.00 -0.27 0.04 0.00 0.00 0.33 0.00 -0.92 8 8 0.01 -0.01 0.00 -0.03 -0.04 -0.01 0.00 0.00 0.00 9 8 0.01 0.01 0.00 -0.03 0.04 -0.01 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 3115.0495 3300.9485 3326.3221 Red. masses -- 1.0977 1.0885 1.1130 Frc consts -- 6.2755 6.9882 7.2557 IR Inten -- 50.4445 1.4554 1.6016 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.04 0.04 0.00 -0.05 0.05 0.00 3 6 0.00 0.00 0.00 0.04 0.04 0.00 -0.05 -0.05 0.00 4 1 0.72 0.00 0.67 0.00 0.00 0.00 -0.01 0.00 -0.01 5 1 0.01 0.00 0.00 0.52 -0.48 0.03 0.51 -0.48 0.03 6 1 0.01 0.00 0.00 -0.52 -0.48 -0.03 0.51 0.48 0.03 7 1 -0.06 0.00 0.13 0.00 0.00 0.00 0.00 0.00 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 201.61765 210.81227 397.28318 X -0.00013 0.99999 -0.00425 Y 1.00000 0.00013 0.00000 Z 0.00000 0.00425 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42959 0.41086 0.21802 Rotational constants (GHZ): 8.95131 8.56089 4.54271 Zero-point vibrational energy 180796.9 (Joules/Mol) 43.21149 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 218.00 733.32 1029.41 1042.74 1122.59 (Kelvin) 1273.97 1358.22 1451.49 1473.01 1612.96 1679.24 1734.49 1756.05 1892.71 2110.31 2255.33 2450.01 4278.83 4481.86 4749.32 4785.83 Zero-point correction= 0.068862 (Hartree/Particle) Thermal correction to Energy= 0.073114 Thermal correction to Enthalpy= 0.074058 Thermal correction to Gibbs Free Energy= 0.041829 Sum of electronic and zero-point Energies= -267.041617 Sum of electronic and thermal Energies= -267.037365 Sum of electronic and thermal Enthalpies= -267.036421 Sum of electronic and thermal Free Energies= -267.068650 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.880 14.243 67.832 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.338 Vibrational 44.102 8.282 4.754 Vibration 1 0.619 1.901 2.653 Vibration 2 0.865 1.229 0.634 Q Log10(Q) Ln(Q) Total Bot 0.575567D-19 -19.239904 -44.301516 Total V=0 0.271833D+13 12.434303 28.631040 Vib (Bot) 0.515041D-31 -31.288158 -72.043646 Vib (Bot) 1 0.133765D+01 0.126344 0.290917 Vib (Bot) 2 0.319679D+00 -0.495286 -1.140437 Vib (V=0) 0.243248D+01 0.386049 0.888910 Vib (V=0) 1 0.192805D+01 0.285118 0.656507 Vib (V=0) 2 0.109346D+01 0.038803 0.089347 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.465167D+05 4.667609 10.747566 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002075 -0.000005134 -0.000008884 2 6 0.000022439 -0.000059310 0.000010404 3 6 -0.000068225 0.000001656 0.000009727 4 1 -0.000006395 -0.000008288 0.000002216 5 1 0.000003266 0.000009609 -0.000007640 6 1 0.000008185 0.000005757 -0.000007760 7 1 0.000001356 0.000001528 -0.000002490 8 8 0.000013175 0.000025447 0.000001719 9 8 0.000024125 0.000028737 0.000002708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068225 RMS 0.000020796 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000038003 RMS 0.000010823 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00277 0.01130 0.02190 0.03491 0.08373 Eigenvalues --- 0.09254 0.10351 0.10679 0.11508 0.12083 Eigenvalues --- 0.20759 0.26507 0.26674 0.29230 0.32173 Eigenvalues --- 0.34979 0.37906 0.38485 0.38968 0.42460 Eigenvalues --- 0.58855 Angle between quadratic step and forces= 76.91 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00055927 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06622 0.00001 0.00000 -0.00002 -0.00002 2.06620 R2 2.08613 0.00000 0.00000 0.00003 0.00003 2.08616 R3 2.69851 0.00001 0.00000 -0.00002 -0.00002 2.69849 R4 2.69848 0.00001 0.00000 0.00001 0.00001 2.69849 R5 2.51345 0.00004 0.00000 0.00010 0.00010 2.51355 R6 2.03786 0.00001 0.00000 0.00002 0.00002 2.03787 R7 2.62565 -0.00003 0.00000 -0.00005 -0.00005 2.62560 R8 2.03786 0.00001 0.00000 0.00002 0.00002 2.03787 R9 2.62568 -0.00003 0.00000 -0.00008 -0.00008 2.62560 A1 1.93575 0.00000 0.00000 0.00008 0.00008 1.93583 A2 1.91589 0.00000 0.00000 0.00005 0.00005 1.91594 A3 1.91591 0.00000 0.00000 0.00004 0.00004 1.91594 A4 1.91023 0.00000 0.00000 -0.00004 -0.00004 1.91019 A5 1.91024 0.00000 0.00000 -0.00005 -0.00005 1.91019 A6 1.87479 0.00000 0.00000 -0.00007 -0.00007 1.87472 A7 2.31369 -0.00001 0.00000 -0.00011 -0.00011 2.31358 A8 1.92810 0.00000 0.00000 -0.00004 -0.00004 1.92806 A9 2.04047 0.00001 0.00000 0.00015 0.00015 2.04062 A10 2.31370 -0.00001 0.00000 -0.00012 -0.00012 2.31358 A11 1.92809 0.00000 0.00000 -0.00003 -0.00003 1.92806 A12 2.04047 0.00001 0.00000 0.00015 0.00015 2.04062 A13 1.81638 0.00000 0.00000 -0.00017 -0.00017 1.81621 A14 1.81638 0.00000 0.00000 -0.00018 -0.00018 1.81621 D1 -2.39834 -0.00001 0.00000 -0.00129 -0.00129 -2.39963 D2 1.75645 0.00000 0.00000 -0.00139 -0.00139 1.75506 D3 -0.31597 0.00000 0.00000 -0.00126 -0.00126 -0.31723 D4 2.39833 0.00001 0.00000 0.00130 0.00130 2.39963 D5 -1.75645 0.00000 0.00000 0.00139 0.00139 -1.75506 D6 0.31597 0.00000 0.00000 0.00127 0.00127 0.31723 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.09274 -0.00001 0.00000 -0.00007 -0.00007 -3.09281 D9 3.09273 0.00001 0.00000 0.00007 0.00007 3.09281 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 0.19761 0.00000 0.00000 0.00078 0.00078 0.19839 D12 -2.98434 0.00001 0.00000 0.00083 0.00083 -2.98350 D13 -0.19760 0.00000 0.00000 -0.00078 -0.00078 -0.19839 D14 2.98433 -0.00001 0.00000 -0.00083 -0.00083 2.98350 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001469 0.001800 YES RMS Displacement 0.000559 0.001200 YES Predicted change in Energy=-2.711354D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0934 -DE/DX = 0.0 ! ! R2 R(1,7) 1.1039 -DE/DX = 0.0 ! ! R3 R(1,8) 1.428 -DE/DX = 0.0 ! ! R4 R(1,9) 1.428 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3301 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0784 -DE/DX = 0.0 ! ! R7 R(2,8) 1.3894 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0784 -DE/DX = 0.0 ! ! R9 R(3,9) 1.3894 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.9104 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.7726 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.7733 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.4482 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.4488 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.4175 -DE/DX = 0.0 ! ! A7 A(3,2,5) 132.5646 -DE/DX = 0.0 ! ! A8 A(3,2,8) 110.472 -DE/DX = 0.0 ! ! A9 A(5,2,8) 116.9105 -DE/DX = 0.0 ! ! A10 A(2,3,6) 132.5652 -DE/DX = 0.0 ! ! A11 A(2,3,9) 110.4714 -DE/DX = 0.0 ! ! A12 A(6,3,9) 116.9105 -DE/DX = 0.0 ! ! A13 A(1,8,2) 104.071 -DE/DX = 0.0 ! ! A14 A(1,9,3) 104.0712 -DE/DX = 0.0 ! ! D1 D(4,1,8,2) -137.4146 -DE/DX = 0.0 ! ! D2 D(7,1,8,2) 100.6373 -DE/DX = 0.0 ! ! D3 D(9,1,8,2) -18.1039 -DE/DX = 0.0 ! ! D4 D(4,1,9,3) 137.4139 -DE/DX = 0.0 ! ! D5 D(7,1,9,3) -100.6372 -DE/DX = 0.0 ! ! D6 D(8,1,9,3) 18.1037 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0002 -DE/DX = 0.0 ! ! D8 D(5,2,3,9) -177.2007 -DE/DX = 0.0 ! ! D9 D(8,2,3,6) 177.2006 -DE/DX = 0.0 ! ! D10 D(8,2,3,9) -0.0004 -DE/DX = 0.0 ! ! D11 D(3,2,8,1) 11.3222 -DE/DX = 0.0 ! ! D12 D(5,2,8,1) -170.9899 -DE/DX = 0.0 ! ! D13 D(2,3,9,1) -11.3218 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 23 13:57:41 2018.