Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/54323/Gau-28743.inp" -scrdir="/scratch/webmo-13362/54323/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 28744. 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: EM64L-G09RevD.01 24-Apr-2013 22-Jan-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ---------------------------------------------------------------- #N B3LYP/6-31G(d) OPT(AddRedundant) NOSYMMETRY Geom=Connectivity ---------------------------------------------------------------- 1/14=-1,18=120,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- C7H8O anisole Cs ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 1 B4 2 A3 4 D2 0 C 5 B5 1 A4 4 D3 0 C 6 B6 5 A5 4 D4 0 C 2 B7 1 A6 3 D5 0 H 8 B8 2 A7 7 D6 0 H 7 B9 6 A8 8 D7 0 H 6 B10 5 A9 7 D8 0 H 5 B11 1 A10 6 D9 0 H 1 B12 2 A11 5 D10 0 H 4 B13 3 A12 13 D11 0 H 4 B14 3 A13 14 D12 0 H 4 B15 3 A14 14 D13 0 Variables: B1 1.39988 B2 1.36693 B3 1.41761 B4 1.39887 B5 1.39271 B6 1.39954 B7 1.40303 B8 1.0857 B9 1.08697 B10 1.0861 B11 1.0871 B12 1.08411 B13 1.09168 B14 1.09835 B15 1.09835 A1 124.59344 A2 118.19535 A3 119.44159 A4 120.9678 A5 119.17451 A6 119.83079 A7 118.44293 A8 120.09699 A9 120.4104 A10 118.97778 A11 120.99994 A12 105.95696 A13 111.64321 A14 111.64321 D1 0. D2 180. D3 0. D4 0. D5 180. D6 180. D7 180. D8 180. D9 180. D10 180. D11 180. D12 118.82261 D13 -118.82261 The following ModRedundant input section has been read: D 1 2 3 4 S 100 3.6000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3999 estimate D2E/DX2 ! ! R2 R(1,5) 1.3989 estimate D2E/DX2 ! ! R3 R(1,13) 1.0841 estimate D2E/DX2 ! ! R4 R(2,3) 1.3669 estimate D2E/DX2 ! ! R5 R(2,8) 1.403 estimate D2E/DX2 ! ! R6 R(3,4) 1.4176 estimate D2E/DX2 ! ! R7 R(4,14) 1.0917 estimate D2E/DX2 ! ! R8 R(4,15) 1.0983 estimate D2E/DX2 ! ! R9 R(4,16) 1.0983 estimate D2E/DX2 ! ! R10 R(5,6) 1.3927 estimate D2E/DX2 ! ! R11 R(5,12) 1.0871 estimate D2E/DX2 ! ! R12 R(6,7) 1.3995 estimate D2E/DX2 ! ! R13 R(6,11) 1.0861 estimate D2E/DX2 ! ! R14 R(7,8) 1.3901 estimate D2E/DX2 ! ! R15 R(7,10) 1.087 estimate D2E/DX2 ! ! R16 R(8,9) 1.0857 estimate D2E/DX2 ! ! A1 A(2,1,5) 119.4416 estimate D2E/DX2 ! ! A2 A(2,1,13) 120.9999 estimate D2E/DX2 ! ! A3 A(5,1,13) 119.5585 estimate D2E/DX2 ! ! A4 A(1,2,3) 124.5934 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.8308 estimate D2E/DX2 ! ! A6 A(3,2,8) 115.5758 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.1954 estimate D2E/DX2 ! ! A8 A(3,4,14) 105.957 estimate D2E/DX2 ! ! A9 A(3,4,15) 111.6432 estimate D2E/DX2 ! ! A10 A(3,4,16) 111.6432 estimate D2E/DX2 ! ! A11 A(14,4,15) 109.2353 estimate D2E/DX2 ! ! A12 A(14,4,16) 109.2353 estimate D2E/DX2 ! ! A13 A(15,4,16) 109.0461 estimate D2E/DX2 ! ! A14 A(1,5,6) 120.9678 estimate D2E/DX2 ! ! A15 A(1,5,12) 118.9778 estimate D2E/DX2 ! ! A16 A(6,5,12) 120.0544 estimate D2E/DX2 ! ! A17 A(5,6,7) 119.1745 estimate D2E/DX2 ! ! A18 A(5,6,11) 120.4104 estimate D2E/DX2 ! ! A19 A(7,6,11) 120.4151 estimate D2E/DX2 ! ! A20 A(6,7,8) 120.5665 estimate D2E/DX2 ! ! A21 A(6,7,10) 120.097 estimate D2E/DX2 ! ! A22 A(8,7,10) 119.3365 estimate D2E/DX2 ! ! A23 A(2,8,7) 120.0188 estimate D2E/DX2 ! ! A24 A(2,8,9) 118.4429 estimate D2E/DX2 ! ! A25 A(7,8,9) 121.5383 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(5,1,2,8) 0.0 estimate D2E/DX2 ! ! D3 D(13,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(13,1,2,8) 180.0 estimate D2E/DX2 ! ! D5 D(2,1,5,6) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,5,12) 180.0 estimate D2E/DX2 ! ! D7 D(13,1,5,6) 180.0 estimate D2E/DX2 ! ! D8 D(13,1,5,12) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 Scan ! ! D10 D(8,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,8,7) 0.0 estimate D2E/DX2 ! ! D12 D(1,2,8,9) 180.0 estimate D2E/DX2 ! ! D13 D(3,2,8,7) 180.0 estimate D2E/DX2 ! ! D14 D(3,2,8,9) 0.0 estimate D2E/DX2 ! ! D15 D(2,3,4,14) 180.0 estimate D2E/DX2 ! ! D16 D(2,3,4,15) -61.1774 estimate D2E/DX2 ! ! D17 D(2,3,4,16) 61.1774 estimate D2E/DX2 ! ! D18 D(1,5,6,7) 0.0 estimate D2E/DX2 ! ! D19 D(1,5,6,11) 180.0 estimate D2E/DX2 ! ! D20 D(12,5,6,7) 180.0 estimate D2E/DX2 ! ! D21 D(12,5,6,11) 0.0 estimate D2E/DX2 ! ! D22 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D23 D(5,6,7,10) 180.0 estimate D2E/DX2 ! ! D24 D(11,6,7,8) 180.0 estimate D2E/DX2 ! ! D25 D(11,6,7,10) 0.0 estimate D2E/DX2 ! ! D26 D(6,7,8,2) 0.0 estimate D2E/DX2 ! ! D27 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D28 D(10,7,8,2) 180.0 estimate D2E/DX2 ! ! D29 D(10,7,8,9) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of optimizations in scan= 101 Number of steps in this run= 80 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.399884 3 8 0 1.125255 0.000000 2.175955 4 6 0 2.385972 0.000000 1.527723 5 6 0 -1.218220 0.000000 -0.687597 6 6 0 -2.429283 0.000000 0.000120 7 6 0 -2.419119 0.000000 1.399623 8 6 0 -1.217127 0.000000 2.097808 9 1 0 -1.190831 0.000000 3.183191 10 1 0 -3.355554 0.000000 1.951514 11 1 0 -3.369884 0.000000 -0.542914 12 1 0 -1.209420 0.000000 -1.774657 13 1 0 0.929263 0.000000 -0.558356 14 1 0 3.132839 0.000000 2.323941 15 1 0 2.521176 -0.894438 0.904773 16 1 0 2.521176 0.894438 0.904773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399884 0.000000 3 O 2.449690 1.366925 0.000000 4 C 2.833161 2.389394 1.417608 0.000000 5 C 1.398875 2.416948 3.700244 4.230584 0.000000 6 C 2.429283 2.803704 4.167613 5.051757 1.392706 7 C 2.794832 2.419119 3.628399 4.806799 2.408038 8 C 2.425324 1.403031 2.343685 3.647919 2.785406 9 H 3.398645 2.144356 2.525624 3.941331 3.870886 10 H 3.881772 3.400594 4.486427 5.757145 3.396043 11 H 3.413337 3.889805 5.253429 6.116977 2.156523 12 H 2.147581 3.397118 4.588904 4.881860 1.087095 13 H 1.084109 2.167541 2.741327 2.544352 2.151369 14 H 3.900690 3.266276 2.013031 1.091684 5.291604 15 H 2.823998 2.720567 2.089144 1.098347 4.161580 16 H 2.823998 2.720567 2.089144 1.098347 4.161580 6 7 8 9 10 6 C 0.000000 7 C 1.399540 0.000000 8 C 2.422730 1.390053 0.000000 9 H 3.415510 2.165597 1.085702 0.000000 10 H 2.160073 1.086965 2.143426 2.490594 0.000000 11 H 1.086101 2.162731 3.407019 4.316496 2.494469 12 H 2.153578 3.396973 3.872472 4.957883 4.300028 13 H 3.404663 3.878834 3.414996 4.300462 4.965794 14 H 6.028047 5.628375 4.355839 4.408223 6.499073 15 H 5.111308 5.044940 4.024706 4.446370 6.035864 16 H 5.111308 5.044940 4.024706 4.446370 6.035864 11 12 13 14 15 11 H 0.000000 12 H 2.486924 0.000000 13 H 4.299175 2.460356 0.000000 14 H 7.106635 5.971073 3.628138 0.000000 15 H 6.131917 4.679392 2.339862 1.785550 0.000000 16 H 6.131917 4.679392 2.339862 1.785550 1.788876 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group CS[SG(C7H6O),X(H2)] Deg. of freedom 28 Full point group CS NOp 2 Rotational constants (GHZ): 5.0357193 1.5601565 1.2002480 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1976957547 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.82D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.771319665 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17470 -10.24327 -10.23953 -10.18755 -10.18625 Alpha occ. eigenvalues -- -10.18413 -10.18001 -10.17898 -1.06039 -0.84360 Alpha occ. eigenvalues -- -0.75151 -0.73981 -0.69125 -0.60415 -0.58555 Alpha occ. eigenvalues -- -0.53164 -0.48103 -0.47292 -0.46590 -0.44241 Alpha occ. eigenvalues -- -0.41857 -0.40877 -0.37241 -0.36240 -0.35278 Alpha occ. eigenvalues -- -0.32222 -0.31490 -0.24605 -0.21515 Alpha virt. eigenvalues -- 0.00402 0.01799 0.09142 0.10823 0.13253 Alpha virt. eigenvalues -- 0.14875 0.15681 0.16643 0.16895 0.17364 Alpha virt. eigenvalues -- 0.19110 0.20215 0.25698 0.30471 0.30852 Alpha virt. eigenvalues -- 0.34389 0.36203 0.46885 0.50517 0.52365 Alpha virt. eigenvalues -- 0.52415 0.55499 0.55566 0.58107 0.59661 Alpha virt. eigenvalues -- 0.60390 0.60956 0.61830 0.61898 0.62392 Alpha virt. eigenvalues -- 0.64118 0.66934 0.68577 0.74538 0.76022 Alpha virt. eigenvalues -- 0.83654 0.84315 0.84731 0.85267 0.85886 Alpha virt. eigenvalues -- 0.87022 0.91324 0.92226 0.93970 0.94966 Alpha virt. eigenvalues -- 0.96951 1.02786 1.04863 1.04969 1.09978 Alpha virt. eigenvalues -- 1.10849 1.17743 1.20840 1.25603 1.29193 Alpha virt. eigenvalues -- 1.32720 1.36877 1.42595 1.44497 1.45899 Alpha virt. eigenvalues -- 1.46139 1.49601 1.51725 1.52865 1.68784 Alpha virt. eigenvalues -- 1.76690 1.82185 1.83207 1.87667 1.89767 Alpha virt. eigenvalues -- 1.96182 1.96994 1.98113 2.01798 2.07084 Alpha virt. eigenvalues -- 2.08885 2.10339 2.14163 2.15455 2.15733 Alpha virt. eigenvalues -- 2.23530 2.24331 2.27460 2.31375 2.35430 Alpha virt. eigenvalues -- 2.37008 2.51774 2.54602 2.59447 2.62632 Alpha virt. eigenvalues -- 2.66517 2.67283 2.73233 2.74646 2.78764 Alpha virt. eigenvalues -- 2.88889 2.98865 3.17218 3.42689 4.05274 Alpha virt. eigenvalues -- 4.09513 4.12021 4.20317 4.30699 4.34484 Alpha virt. eigenvalues -- 4.44012 4.74296 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.095662 0.477723 -0.061644 -0.006576 0.503098 -0.037158 2 C 0.477723 4.503922 0.278372 -0.042992 0.001573 -0.039312 3 O -0.061644 0.278372 8.200606 0.249634 0.003832 0.000191 4 C -0.006576 -0.042992 0.249634 4.892619 0.000285 0.000006 5 C 0.503098 0.001573 0.003832 0.000285 4.856440 0.558126 6 C -0.037158 -0.039312 0.000191 0.000006 0.558126 4.863851 7 C -0.040203 -0.012637 0.003058 -0.000134 -0.026200 0.541772 8 C -0.071514 0.541510 -0.054268 0.004215 -0.037746 -0.037862 9 H 0.007564 -0.037774 -0.000022 -0.000213 -0.000001 0.005042 10 H 0.000507 0.004314 -0.000060 0.000003 0.005010 -0.043869 11 H 0.005065 0.000617 0.000002 0.000000 -0.043164 0.360025 12 H -0.039957 0.003191 -0.000051 -0.000008 0.356618 -0.041633 13 H 0.353731 -0.046959 -0.008004 0.006247 -0.040792 0.004498 14 H 0.000262 0.003220 -0.033720 0.386166 0.000001 0.000000 15 H 0.004705 -0.004347 -0.035672 0.362430 -0.000154 -0.000007 16 H 0.004705 -0.004347 -0.035672 0.362430 -0.000154 -0.000007 7 8 9 10 11 12 1 C -0.040203 -0.071514 0.007564 0.000507 0.005065 -0.039957 2 C -0.012637 0.541510 -0.037774 0.004314 0.000617 0.003191 3 O 0.003058 -0.054268 -0.000022 -0.000060 0.000002 -0.000051 4 C -0.000134 0.004215 -0.000213 0.000003 0.000000 -0.000008 5 C -0.026200 -0.037746 -0.000001 0.005010 -0.043164 0.356618 6 C 0.541772 -0.037862 0.005042 -0.043869 0.360025 -0.041633 7 C 4.848886 0.541702 -0.043555 0.358733 -0.043589 0.004702 8 C 0.541702 4.971488 0.345309 -0.041321 0.004610 0.000777 9 H -0.043555 0.345309 0.594267 -0.006500 -0.000154 0.000015 10 H 0.358733 -0.041321 -0.006500 0.599756 -0.005552 -0.000202 11 H -0.043589 0.004610 -0.000154 -0.005552 0.603485 -0.005584 12 H 0.004702 0.000777 0.000015 -0.000202 -0.005584 0.599894 13 H 0.000498 0.004665 -0.000162 0.000015 -0.000171 -0.005873 14 H 0.000003 -0.000118 -0.000031 0.000000 0.000000 0.000000 15 H 0.000000 0.000046 0.000030 0.000000 0.000000 0.000003 16 H 0.000000 0.000046 0.000030 0.000000 0.000000 0.000003 13 14 15 16 1 C 0.353731 0.000262 0.004705 0.004705 2 C -0.046959 0.003220 -0.004347 -0.004347 3 O -0.008004 -0.033720 -0.035672 -0.035672 4 C 0.006247 0.386166 0.362430 0.362430 5 C -0.040792 0.000001 -0.000154 -0.000154 6 C 0.004498 0.000000 -0.000007 -0.000007 7 C 0.000498 0.000003 0.000000 0.000000 8 C 0.004665 -0.000118 0.000046 0.000046 9 H -0.000162 -0.000031 0.000030 0.000030 10 H 0.000015 0.000000 0.000000 0.000000 11 H -0.000171 0.000000 0.000000 0.000000 12 H -0.005873 0.000000 0.000003 0.000003 13 H 0.599661 -0.000096 0.001785 0.001785 14 H -0.000096 0.539731 -0.032042 -0.032042 15 H 0.001785 -0.032042 0.602308 -0.050126 16 H 0.001785 -0.032042 -0.050126 0.602308 Mulliken charges: 1 1 C -0.195970 2 C 0.373925 3 O -0.506582 4 C -0.214111 5 C -0.136775 6 C -0.133663 7 C -0.133038 8 C -0.171541 9 H 0.136154 10 H 0.129167 11 H 0.124411 12 H 0.128104 13 H 0.129173 14 H 0.168664 15 H 0.151041 16 H 0.151041 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066796 2 C 0.373925 3 O -0.506582 4 C 0.256634 5 C -0.008670 6 C -0.009252 7 C -0.003871 8 C -0.035387 Electronic spatial extent (au): = 1217.0627 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0498 Y= 0.0000 Z= -0.7829 Tot= 1.3096 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3751 YY= -50.0067 ZZ= -46.8073 XY= 0.0000 XZ= 0.1588 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0212 YY= -4.6103 ZZ= -1.4109 XY= 0.0000 XZ= 0.1588 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 59.5156 YYY= 0.0000 ZZZ= -138.6390 XYY= 24.3988 XXY= 0.0000 XXZ= -35.5097 XZZ= 13.1229 YZZ= 0.0000 YYZ= -47.3326 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -830.7473 YYYY= -56.8952 ZZZZ= -632.6644 XXXY= 0.0000 XXXZ= -9.7761 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -42.3134 ZZZY= 0.0000 XXYY= -172.8510 XXZZ= -232.0577 YYZZ= -122.9381 XXYZ= 0.0000 YYXZ= -5.9849 ZZXY= 0.0000 N-N= 3.451976957547D+02 E-N=-1.496081279025D+03 KE= 3.434760952216D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002178 0.000000000 0.000087926 2 6 0.000000227 0.000000000 -0.000175163 3 8 -0.000001088 0.000000000 0.000012981 4 6 -0.000026844 0.000000000 0.000020339 5 6 -0.000111707 0.000000000 -0.000010281 6 6 0.000048344 0.000000000 -0.000013416 7 6 0.000009825 0.000000000 -0.000000885 8 6 0.000049244 0.000000000 0.000042825 9 1 0.000002669 0.000000000 -0.000015657 10 1 -0.000014998 0.000000000 -0.000021578 11 1 -0.000006119 0.000000000 0.000016749 12 1 0.000016415 0.000000000 0.000008286 13 1 0.000007332 0.000000000 -0.000028768 14 1 -0.000004778 0.000000000 0.000006265 15 1 0.000016829 0.000003404 0.000035189 16 1 0.000016829 -0.000003404 0.000035189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175163 RMS 0.000036739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000261694 RMS 0.000052622 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 1 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01459 0.02073 0.02092 0.02097 0.02123 Eigenvalues --- 0.02126 0.02141 0.02148 0.02157 0.02177 Eigenvalues --- 0.10025 0.10641 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.23484 0.25000 0.25000 Eigenvalues --- 0.33866 0.33866 0.34619 0.35151 0.35166 Eigenvalues --- 0.35267 0.35314 0.35502 0.41749 0.41871 Eigenvalues --- 0.42823 0.45480 0.45669 0.46363 0.46961 Eigenvalues --- 0.515721000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.77433145D-07 EMin= 1.45885818D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00135867 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64540 -0.00003 0.00000 -0.00007 -0.00007 2.64533 R2 2.64349 0.00007 0.00000 0.00016 0.00016 2.64365 R3 2.04867 0.00002 0.00000 0.00006 0.00006 2.04873 R4 2.58311 0.00006 0.00000 0.00011 0.00011 2.58322 R5 2.65134 -0.00002 0.00000 -0.00006 -0.00006 2.65129 R6 2.67889 -0.00003 0.00000 -0.00008 -0.00008 2.67881 R7 2.06298 0.00000 0.00000 0.00000 0.00000 2.06298 R8 2.07558 -0.00002 0.00000 -0.00005 -0.00005 2.07552 R9 2.07558 -0.00002 0.00000 -0.00005 -0.00005 2.07552 R10 2.63183 -0.00004 0.00000 -0.00009 -0.00009 2.63174 R11 2.05431 -0.00001 0.00000 -0.00003 -0.00003 2.05429 R12 2.64475 -0.00004 0.00000 -0.00008 -0.00008 2.64467 R13 2.05243 0.00000 0.00000 -0.00001 -0.00001 2.05242 R14 2.62682 -0.00001 0.00000 -0.00003 -0.00003 2.62679 R15 2.05407 0.00000 0.00000 0.00001 0.00001 2.05407 R16 2.05168 -0.00001 0.00000 -0.00004 -0.00004 2.05164 A1 2.08465 -0.00002 0.00000 -0.00008 -0.00008 2.08457 A2 2.11185 0.00003 0.00000 0.00019 0.00019 2.11204 A3 2.08669 -0.00001 0.00000 -0.00011 -0.00011 2.08658 A4 2.17457 0.00023 0.00000 0.00090 0.00090 2.17546 A5 2.09144 0.00000 0.00000 0.00000 0.00000 2.09144 A6 2.01718 -0.00022 0.00000 -0.00090 -0.00090 2.01628 A7 2.06290 0.00026 0.00000 0.00105 0.00105 2.06394 A8 1.84930 -0.00003 0.00000 -0.00022 -0.00022 1.84908 A9 1.94854 0.00002 0.00000 0.00016 0.00016 1.94870 A10 1.94854 0.00002 0.00000 0.00016 0.00016 1.94870 A11 1.90652 -0.00002 0.00000 -0.00018 -0.00018 1.90634 A12 1.90652 -0.00002 0.00000 -0.00018 -0.00018 1.90634 A13 1.90321 0.00002 0.00000 0.00024 0.00024 1.90345 A14 2.11129 0.00000 0.00000 0.00004 0.00004 2.11132 A15 2.07655 -0.00002 0.00000 -0.00010 -0.00010 2.07645 A16 2.09534 0.00001 0.00000 0.00006 0.00006 2.09541 A17 2.07999 0.00000 0.00000 0.00001 0.00001 2.08000 A18 2.10156 0.00002 0.00000 0.00014 0.00014 2.10170 A19 2.10164 -0.00002 0.00000 -0.00015 -0.00015 2.10149 A20 2.10428 0.00000 0.00000 -0.00003 -0.00003 2.10425 A21 2.09609 -0.00002 0.00000 -0.00012 -0.00012 2.09596 A22 2.08281 0.00002 0.00000 0.00016 0.00016 2.08297 A23 2.09472 0.00002 0.00000 0.00006 0.00006 2.09479 A24 2.06722 -0.00001 0.00000 -0.00007 -0.00007 2.06715 A25 2.12124 0.00000 0.00000 0.00001 0.00001 2.12125 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.06775 -0.00003 0.00000 -0.00027 -0.00027 -1.06801 D17 1.06775 0.00003 0.00000 0.00027 0.00027 1.06801 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000262 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.004346 0.001800 NO RMS Displacement 0.001359 0.001200 NO Predicted change in Energy=-3.887193D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000602 0.000000 -0.001217 2 6 0 0.000103 0.000000 1.398631 3 8 0 1.125100 0.000000 2.175179 4 6 0 2.386714 0.000000 1.528782 5 6 0 -1.219295 0.000000 -0.688145 6 6 0 -2.429940 0.000000 0.000212 7 6 0 -2.419022 0.000000 1.399666 8 6 0 -1.216644 0.000000 2.097157 9 1 0 -1.189720 0.000000 3.182504 10 1 0 -3.355231 0.000000 1.951948 11 1 0 -3.370908 0.000000 -0.542173 12 1 0 -1.211021 0.000000 -1.775194 13 1 0 0.928300 0.000000 -0.560232 14 1 0 3.132255 0.000000 2.326241 15 1 0 2.523077 -0.894490 0.906211 16 1 0 2.523077 0.894490 0.906211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399848 0.000000 3 O 2.450287 1.366984 0.000000 4 C 2.835521 2.390157 1.417568 0.000000 5 C 1.398958 2.416933 3.700650 4.232974 0.000000 6 C 2.429338 2.803691 4.167588 5.053383 1.392658 7 C 2.794858 2.419126 3.627978 4.807470 2.407966 8 C 2.425269 1.403001 2.343043 3.647908 2.785303 9 H 3.398541 2.144267 2.524499 3.940264 3.870761 10 H 3.881802 3.400651 4.485889 5.757517 3.395926 11 H 3.413444 3.889787 5.253389 6.118748 2.156559 12 H 2.147582 3.397056 4.589434 4.884665 1.087081 13 H 1.084139 2.167647 2.742482 2.547735 2.151401 14 H 3.902801 3.266624 2.012831 1.091683 5.293629 15 H 2.827100 2.721761 2.089194 1.098318 4.165025 16 H 2.827100 2.721761 2.089194 1.098318 4.165025 6 7 8 9 10 6 C 0.000000 7 C 1.399497 0.000000 8 C 2.422656 1.390038 0.000000 9 H 3.415424 2.165570 1.085681 0.000000 10 H 2.159962 1.086970 2.143512 2.490724 0.000000 11 H 1.086096 2.162598 3.406893 4.316341 2.494170 12 H 2.153562 3.396911 3.872355 4.957743 4.299910 13 H 3.404684 3.878887 3.415040 4.300475 4.965852 14 H 6.028965 5.628074 4.354928 4.405979 6.498275 15 H 5.114031 5.046578 4.025416 4.445951 6.037233 16 H 5.114031 5.046578 4.025416 4.445951 6.037233 11 12 13 14 15 11 H 0.000000 12 H 2.487057 0.000000 13 H 4.299246 2.460249 0.000000 14 H 7.107667 5.973760 3.631686 0.000000 15 H 6.134899 4.683324 2.343903 1.785412 0.000000 16 H 6.134899 4.683324 2.343903 1.785412 1.788981 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group CS[SG(C7H6O),X(H2)] Deg. of freedom 28 Full point group CS NOp 2 Rotational constants (GHZ): 5.0369590 1.5594888 1.1999243 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1777970399 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.82D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000285 0.000000 -0.000616 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.771319877 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046358 0.000000000 0.000076980 2 6 0.000031029 0.000000000 -0.000060196 3 8 -0.000005157 0.000000000 -0.000008440 4 6 -0.000064670 0.000000000 -0.000010008 5 6 -0.000038595 0.000000000 -0.000000245 6 6 0.000024389 0.000000000 -0.000031427 7 6 0.000003473 0.000000000 0.000035647 8 6 -0.000045713 0.000000000 0.000015084 9 1 0.000004722 0.000000000 -0.000004419 10 1 -0.000005401 0.000000000 -0.000009196 11 1 -0.000000803 0.000000000 -0.000002032 12 1 0.000013348 0.000000000 -0.000000566 13 1 0.000038219 0.000000000 0.000002299 14 1 0.000008370 0.000000000 0.000003391 15 1 -0.000004785 -0.000003797 -0.000003436 16 1 -0.000004785 0.000003797 -0.000003436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076980 RMS 0.000023138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000180558 RMS 0.000031933 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 1 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.12D-07 DEPred=-3.89D-07 R= 5.45D-01 Trust test= 5.45D-01 RLast= 1.82D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.01459 0.02073 0.02092 0.02097 0.02123 Eigenvalues --- 0.02126 0.02141 0.02148 0.02157 0.02177 Eigenvalues --- 0.10023 0.10642 0.15669 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16098 Eigenvalues --- 0.21860 0.22003 0.22856 0.24570 0.33552 Eigenvalues --- 0.33866 0.34007 0.34652 0.35148 0.35166 Eigenvalues --- 0.35267 0.35310 0.36406 0.41750 0.42244 Eigenvalues --- 0.43457 0.45513 0.46080 0.46561 0.47511 Eigenvalues --- 0.550931000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.04959995D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.68800 0.31200 Iteration 1 RMS(Cart)= 0.00044836 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64533 -0.00008 0.00002 -0.00016 -0.00013 2.64520 R2 2.64365 0.00002 -0.00005 0.00008 0.00003 2.64368 R3 2.04873 0.00003 -0.00002 0.00008 0.00006 2.04879 R4 2.58322 -0.00008 -0.00003 -0.00006 -0.00010 2.58313 R5 2.65129 0.00003 0.00002 0.00002 0.00004 2.65133 R6 2.67881 -0.00004 0.00002 -0.00010 -0.00007 2.67874 R7 2.06298 0.00001 0.00000 0.00001 0.00001 2.06299 R8 2.07552 0.00001 0.00002 -0.00001 0.00001 2.07553 R9 2.07552 0.00001 0.00002 -0.00001 0.00001 2.07553 R10 2.63174 0.00000 0.00003 -0.00004 -0.00001 2.63173 R11 2.05429 0.00000 0.00001 -0.00001 0.00000 2.05428 R12 2.64467 0.00003 0.00003 0.00002 0.00005 2.64471 R13 2.05242 0.00000 0.00000 0.00000 0.00000 2.05243 R14 2.62679 -0.00001 0.00001 -0.00003 -0.00002 2.62677 R15 2.05407 0.00000 0.00000 0.00000 0.00000 2.05408 R16 2.05164 0.00000 0.00001 -0.00002 -0.00001 2.05163 A1 2.08457 -0.00001 0.00002 -0.00008 -0.00006 2.08451 A2 2.11204 -0.00001 -0.00006 0.00001 -0.00005 2.11199 A3 2.08658 0.00003 0.00003 0.00007 0.00010 2.08668 A4 2.17546 -0.00011 -0.00028 0.00004 -0.00024 2.17523 A5 2.09144 0.00004 0.00000 0.00012 0.00012 2.09156 A6 2.01628 0.00006 0.00028 -0.00016 0.00012 2.01640 A7 2.06394 -0.00018 -0.00033 -0.00011 -0.00043 2.06351 A8 1.84908 0.00002 0.00007 0.00001 0.00008 1.84916 A9 1.94870 -0.00001 -0.00005 0.00001 -0.00003 1.94866 A10 1.94870 -0.00001 -0.00005 0.00001 -0.00003 1.94866 A11 1.90634 0.00000 0.00006 -0.00005 0.00001 1.90634 A12 1.90634 0.00000 0.00006 -0.00005 0.00001 1.90634 A13 1.90345 0.00000 -0.00007 0.00005 -0.00002 1.90343 A14 2.11132 0.00000 -0.00001 0.00001 -0.00001 2.11132 A15 2.07645 -0.00001 0.00003 -0.00008 -0.00004 2.07641 A16 2.09541 0.00001 -0.00002 0.00007 0.00005 2.09546 A17 2.08000 0.00001 0.00000 0.00004 0.00004 2.08003 A18 2.10170 0.00000 -0.00004 0.00005 0.00000 2.10170 A19 2.10149 -0.00001 0.00005 -0.00009 -0.00004 2.10145 A20 2.10425 -0.00002 0.00001 -0.00005 -0.00004 2.10421 A21 2.09596 0.00000 0.00004 -0.00006 -0.00002 2.09595 A22 2.08297 0.00001 -0.00005 0.00010 0.00005 2.08302 A23 2.09479 -0.00002 -0.00002 -0.00004 -0.00006 2.09473 A24 2.06715 0.00000 0.00002 -0.00003 -0.00001 2.06714 A25 2.12125 0.00002 0.00000 0.00007 0.00007 2.12132 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.06801 0.00001 0.00008 -0.00004 0.00004 -1.06797 D17 1.06801 -0.00001 -0.00008 0.00004 -0.00004 1.06797 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.001409 0.001800 YES RMS Displacement 0.000448 0.001200 YES Predicted change in Energy=-7.815588D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3998 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.399 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0841 -DE/DX = 0.0 ! ! R4 R(2,3) 1.367 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.403 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4176 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0917 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0983 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0983 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3927 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0871 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3995 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0861 -DE/DX = 0.0 ! ! R14 R(7,8) 1.39 -DE/DX = 0.0 ! ! R15 R(7,10) 1.087 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0857 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.437 -DE/DX = 0.0 ! ! A2 A(2,1,13) 121.0108 -DE/DX = 0.0 ! ! A3 A(5,1,13) 119.5522 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.6449 -DE/DX = -0.0001 ! ! A5 A(1,2,8) 119.831 -DE/DX = 0.0 ! ! A6 A(3,2,8) 115.5241 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 118.2553 -DE/DX = -0.0002 ! ! A8 A(3,4,14) 105.9442 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.6521 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.6521 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.2251 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.2251 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.0597 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.9698 -DE/DX = 0.0 ! ! A15 A(1,5,12) 118.9721 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0581 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.175 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.4183 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.4067 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.5647 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0899 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.3454 -DE/DX = 0.0 ! ! A23 A(2,8,7) 120.0225 -DE/DX = 0.0 ! ! A24 A(2,8,9) 118.4388 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.5387 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,8) 0.0 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(13,1,2,8) 180.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) 180.0 -DE/DX = 0.0 ! ! D7 D(13,1,5,6) 180.0 -DE/DX = 0.0 ! ! D8 D(13,1,5,12) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(8,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,8,7) 0.0 -DE/DX = 0.0 ! ! D12 D(1,2,8,9) 180.0 -DE/DX = 0.0 ! ! D13 D(3,2,8,7) 180.0 -DE/DX = 0.0 ! ! D14 D(3,2,8,9) 0.0 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) 180.0 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -61.1927 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 61.1927 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) 0.0 -DE/DX = 0.0 ! ! D19 D(1,5,6,11) 180.0 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 180.0 -DE/DX = 0.0 ! ! D21 D(12,5,6,11) 0.0 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) 0.0 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D28 D(10,7,8,2) 180.0 -DE/DX = 0.0 ! ! D29 D(10,7,8,9) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01396902 RMS(Int)= 0.00480232 Iteration 2 RMS(Cart)= 0.00023615 RMS(Int)= 0.00479981 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00479981 Iteration 1 RMS(Cart)= 0.00570932 RMS(Int)= 0.00196083 Iteration 2 RMS(Cart)= 0.00233322 RMS(Int)= 0.00218487 Iteration 3 RMS(Cart)= 0.00095319 RMS(Int)= 0.00238487 Iteration 4 RMS(Cart)= 0.00038938 RMS(Int)= 0.00247995 Iteration 5 RMS(Cart)= 0.00015905 RMS(Int)= 0.00252071 Iteration 6 RMS(Cart)= 0.00006497 RMS(Int)= 0.00253766 Iteration 7 RMS(Cart)= 0.00002654 RMS(Int)= 0.00254463 Iteration 8 RMS(Cart)= 0.00001084 RMS(Int)= 0.00254749 Iteration 9 RMS(Cart)= 0.00000443 RMS(Int)= 0.00254866 Iteration 10 RMS(Cart)= 0.00000181 RMS(Int)= 0.00254913 Iteration 11 RMS(Cart)= 0.00000074 RMS(Int)= 0.00254933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000617 -0.021055 -0.001292 2 6 0 0.000302 -0.010539 1.398470 3 8 0 1.125225 -0.032053 2.174757 4 6 0 2.386418 0.010860 1.528947 5 6 0 -1.219307 -0.010138 -0.688178 6 6 0 -2.429800 0.006556 0.000200 7 6 0 -2.418793 0.010224 1.399652 8 6 0 -1.216418 -0.000306 2.097057 9 1 0 -1.189391 0.000453 3.182397 10 1 0 -3.354943 0.020417 1.951948 11 1 0 -3.370776 0.014318 -0.542124 12 1 0 -1.211084 -0.016123 -1.775211 13 1 0 0.928217 -0.036564 -0.560284 14 1 0 3.132366 -0.015871 2.325616 15 1 0 2.532596 -0.853711 0.867403 16 1 0 2.512248 0.933533 0.946425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399802 0.000000 3 O 2.450067 1.366944 0.000000 4 C 2.835593 2.389776 1.417575 0.000000 5 C 1.398977 2.416929 3.700501 4.232888 0.000000 6 C 2.429341 2.803720 4.167541 5.053023 1.392637 7 C 2.794852 2.419184 3.628035 4.806950 2.407948 8 C 2.425216 1.403046 2.343148 3.647369 2.785254 9 H 3.398459 2.144268 2.524647 3.939596 3.870705 10 H 3.881800 3.400730 4.486012 5.756930 3.395901 11 H 3.413461 3.889818 5.253343 6.118384 2.156559 12 H 2.147567 3.397019 4.589209 4.884691 1.087080 13 H 1.084180 2.167584 2.742131 2.548232 2.151491 14 H 3.902578 3.266413 2.012868 1.091712 5.293397 15 H 2.804481 2.721302 2.089255 1.098404 4.148280 16 H 2.850245 2.721303 2.089256 1.098404 4.181740 6 7 8 9 10 6 C 0.000000 7 C 1.399500 0.000000 8 C 2.422633 1.390032 0.000000 9 H 3.415410 2.165573 1.085676 0.000000 10 H 2.159954 1.086974 2.143542 2.490787 0.000000 11 H 1.086099 2.162586 3.406867 4.316328 2.494130 12 H 2.153572 3.396912 3.872304 4.957683 4.299905 13 H 3.404744 3.878919 3.415002 4.300383 4.965886 14 H 6.028744 5.627918 4.354815 4.405897 6.498163 15 H 5.110526 5.054297 4.036763 4.465644 6.050078 16 H 5.116490 5.037170 4.012352 4.424064 6.022358 11 12 13 14 15 11 H 0.000000 12 H 2.487107 0.000000 13 H 4.299332 2.460299 0.000000 14 H 7.107440 5.973470 3.631408 0.000000 15 H 6.131071 4.658337 2.297837 1.785521 0.000000 16 H 6.137646 4.708753 2.391739 1.785520 1.789106 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0366564 1.5595552 1.2000808 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1824435156 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.82D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000077 -0.010978 -0.000143 Rot= 0.999999 -0.000016 -0.000007 0.001039 Ang= -0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.771272985 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037813 0.000781669 0.000012009 2 6 -0.000121190 -0.001820982 -0.000037474 3 8 0.000047230 0.000919992 0.000014816 4 6 0.000008373 -0.000372266 -0.000048728 5 6 0.000007565 0.000024072 -0.000010337 6 6 0.000006267 -0.000091149 -0.000014705 7 6 -0.000007358 -0.000050639 0.000024070 8 6 0.000007037 0.000463263 0.000010139 9 1 0.000001879 0.000045949 0.000000499 10 1 -0.000000769 0.000000678 -0.000007814 11 1 0.000002092 0.000039208 -0.000003830 12 1 0.000006882 -0.000003629 -0.000001783 13 1 -0.000007746 0.000164956 0.000004262 14 1 0.000002327 -0.000041859 -0.000016889 15 1 0.000245024 0.000011623 0.000231527 16 1 -0.000235427 -0.000070886 -0.000155762 ------------------------------------------------------------------- Cartesian Forces: Max 0.001820982 RMS 0.000335205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000881358 RMS 0.000171575 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 2 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01459 0.02073 0.02093 0.02097 0.02123 Eigenvalues --- 0.02126 0.02141 0.02148 0.02157 0.02177 Eigenvalues --- 0.10023 0.10642 0.15669 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16098 Eigenvalues --- 0.21859 0.22003 0.22855 0.24567 0.33551 Eigenvalues --- 0.33866 0.34007 0.34652 0.35148 0.35166 Eigenvalues --- 0.35267 0.35310 0.36406 0.41749 0.42244 Eigenvalues --- 0.43456 0.45513 0.46080 0.46561 0.47511 Eigenvalues --- 0.550921000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.22105413D-05 EMin= 1.45885818D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00853893 RMS(Int)= 0.00007428 Iteration 2 RMS(Cart)= 0.00008227 RMS(Int)= 0.00000426 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000426 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64524 -0.00002 0.00000 -0.00007 -0.00007 2.64517 R2 2.64368 -0.00001 0.00000 -0.00001 -0.00001 2.64367 R3 2.04880 -0.00001 0.00000 -0.00003 -0.00003 2.04878 R4 2.58315 0.00006 0.00000 0.00010 0.00010 2.58325 R5 2.65137 0.00000 0.00000 -0.00001 -0.00001 2.65137 R6 2.67883 0.00001 0.00000 0.00001 0.00001 2.67884 R7 2.06304 -0.00001 0.00000 -0.00003 -0.00003 2.06300 R8 2.07568 -0.00011 0.00000 -0.00033 -0.00033 2.07535 R9 2.07568 0.00000 0.00000 -0.00001 -0.00001 2.07568 R10 2.63170 0.00001 0.00000 0.00002 0.00002 2.63172 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05429 R12 2.64467 0.00002 0.00000 0.00006 0.00006 2.64473 R13 2.05243 0.00000 0.00000 0.00000 0.00000 2.05243 R14 2.62678 0.00000 0.00000 0.00000 -0.00001 2.62678 R15 2.05408 0.00000 0.00000 -0.00001 -0.00001 2.05408 R16 2.05163 0.00000 0.00000 0.00000 0.00000 2.05164 A1 2.08460 -0.00001 0.00000 -0.00004 -0.00004 2.08456 A2 2.11194 0.00001 0.00000 0.00003 0.00003 2.11197 A3 2.08664 0.00000 0.00000 0.00001 0.00001 2.08665 A4 2.17524 -0.00001 0.00000 0.00001 -0.00001 2.17524 A5 2.09137 0.00003 0.00000 0.00015 0.00013 2.09151 A6 2.01641 -0.00001 0.00000 0.00003 0.00001 2.01642 A7 2.06345 0.00006 0.00000 0.00017 0.00017 2.06362 A8 1.84909 0.00002 0.00000 0.00010 0.00010 1.84919 A9 1.94868 0.00025 0.00000 0.00147 0.00147 1.95015 A10 1.94868 -0.00023 0.00000 -0.00134 -0.00134 1.94735 A11 1.90636 -0.00021 0.00000 -0.00155 -0.00155 1.90481 A12 1.90636 0.00018 0.00000 0.00133 0.00133 1.90769 A13 1.90343 -0.00001 0.00000 -0.00002 -0.00002 1.90341 A14 2.11133 -0.00001 0.00000 -0.00003 -0.00003 2.11130 A15 2.07640 0.00000 0.00000 -0.00001 -0.00001 2.07639 A16 2.09546 0.00001 0.00000 0.00004 0.00004 2.09550 A17 2.07999 0.00001 0.00000 0.00006 0.00005 2.08005 A18 2.10172 0.00000 0.00000 -0.00002 -0.00002 2.10170 A19 2.10147 0.00000 0.00000 -0.00003 -0.00003 2.10144 A20 2.10422 -0.00001 0.00000 -0.00003 -0.00003 2.10419 A21 2.09594 0.00000 0.00000 -0.00001 0.00000 2.09594 A22 2.08302 0.00001 0.00000 0.00004 0.00004 2.08306 A23 2.09482 -0.00001 0.00000 -0.00005 -0.00005 2.09477 A24 2.06709 0.00000 0.00000 0.00000 0.00000 2.06709 A25 2.12127 0.00001 0.00000 0.00006 0.00006 2.12133 D1 3.13047 0.00026 0.00000 0.00483 0.00483 3.13530 D2 0.00910 -0.00029 0.00000 -0.00755 -0.00755 0.00156 D3 -0.01215 0.00023 0.00000 0.00280 0.00279 -0.00935 D4 -3.13352 -0.00031 0.00000 -0.00958 -0.00958 3.14009 D5 -0.00373 0.00009 0.00000 0.00197 0.00197 -0.00176 D6 3.13917 0.00006 0.00000 0.00107 0.00107 3.14024 D7 3.13887 0.00012 0.00000 0.00398 0.00398 -3.14033 D8 -0.00141 0.00008 0.00000 0.00307 0.00307 0.00167 D9 0.06283 -0.00088 0.00000 0.00000 0.00000 0.06283 D10 -3.09820 -0.00036 0.00000 0.01190 0.01190 -3.08630 D11 -0.00901 0.00030 0.00000 0.00839 0.00839 -0.00063 D12 3.13396 0.00024 0.00000 0.00654 0.00654 3.14050 D13 -3.13217 -0.00019 0.00000 -0.00290 -0.00290 -3.13507 D14 0.01081 -0.00025 0.00000 -0.00474 -0.00474 0.00606 D15 3.14159 -0.00024 0.00000 -0.02022 -0.02022 3.12137 D16 -1.06799 -0.00034 0.00000 -0.02123 -0.02123 -1.08922 D17 1.06799 -0.00034 0.00000 -0.02116 -0.02116 1.04683 D18 -0.00178 0.00008 0.00000 0.00279 0.00279 0.00101 D19 -3.14094 -0.00003 0.00000 -0.00099 -0.00099 3.14126 D20 3.13848 0.00012 0.00000 0.00371 0.00371 -3.14100 D21 -0.00067 0.00001 0.00000 -0.00007 -0.00007 -0.00074 D22 0.00192 -0.00007 0.00000 -0.00197 -0.00197 -0.00005 D23 -3.13864 -0.00011 0.00000 -0.00333 -0.00333 3.14121 D24 3.14107 0.00005 0.00000 0.00180 0.00180 -3.14031 D25 0.00051 0.00000 0.00000 0.00045 0.00045 0.00095 D26 0.00347 -0.00013 0.00000 -0.00360 -0.00360 -0.00013 D27 -3.13954 -0.00007 0.00000 -0.00170 -0.00170 -3.14124 D28 -3.13914 -0.00008 0.00000 -0.00226 -0.00226 -3.14140 D29 0.00103 -0.00002 0.00000 -0.00035 -0.00035 0.00067 Item Value Threshold Converged? Maximum Force 0.000343 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.037116 0.001800 NO RMS Displacement 0.008539 0.001200 NO Predicted change in Energy=-1.613530D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000720 -0.023706 -0.001496 2 6 0 0.000215 -0.020111 1.398263 3 8 0 1.125297 -0.040940 2.174433 4 6 0 2.386393 0.010236 1.529022 5 6 0 -1.219424 -0.008410 -0.688261 6 6 0 -2.429835 0.008213 0.000284 7 6 0 -2.418728 0.010760 1.399768 8 6 0 -1.216315 -0.003167 2.097044 9 1 0 -1.189095 -0.001752 3.182380 10 1 0 -3.354799 0.024012 1.952127 11 1 0 -3.370819 0.020319 -0.541946 12 1 0 -1.211250 -0.010041 -1.775310 13 1 0 0.928094 -0.035308 -0.560589 14 1 0 3.131990 0.003770 2.326418 15 1 0 2.546424 -0.860674 0.879399 16 1 0 2.498816 0.926799 0.934247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399765 0.000000 3 O 2.450077 1.366997 0.000000 4 C 2.835833 2.389950 1.417581 0.000000 5 C 1.398971 2.416866 3.700512 4.233038 0.000000 6 C 2.429325 2.803621 4.167529 5.053028 1.392647 7 C 2.794904 2.419141 3.628070 4.806859 2.408021 8 C 2.425276 1.403042 2.343195 3.647237 2.785312 9 H 3.398498 2.144264 2.524659 3.939271 3.870766 10 H 3.881851 3.400711 4.486079 5.756778 3.395957 11 H 3.413442 3.889719 5.253334 6.118373 2.156555 12 H 2.147553 3.396958 4.589213 4.884881 1.087081 13 H 1.084165 2.167554 2.742127 2.548565 2.151478 14 H 3.903052 3.266505 2.012937 1.091695 5.293699 15 H 2.822133 2.731106 2.090138 1.098227 4.167196 16 H 2.833153 2.712002 2.088333 1.098401 4.163227 6 7 8 9 10 6 C 0.000000 7 C 1.399531 0.000000 8 C 2.422635 1.390030 0.000000 9 H 3.415446 2.165608 1.085679 0.000000 10 H 2.159977 1.086971 2.143561 2.490876 0.000000 11 H 1.086099 2.162596 3.406861 4.316365 2.494127 12 H 2.153605 3.396993 3.872363 4.957747 4.299971 13 H 3.404725 3.878961 3.415045 4.300399 4.965927 14 H 6.028666 5.627539 4.354357 4.405052 6.497610 15 H 5.127471 5.067831 4.046749 4.471641 6.062825 16 H 5.099773 5.023751 4.002391 4.417805 6.009652 11 12 13 14 15 11 H 0.000000 12 H 2.487136 0.000000 13 H 4.299313 2.460281 0.000000 14 H 7.107342 5.973952 3.632285 0.000000 15 H 6.148994 4.678800 2.318142 1.784381 0.000000 16 H 6.119923 4.688706 2.372204 1.786346 1.788947 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0363439 1.5595187 1.2000913 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1797611369 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.82D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000063 -0.001698 -0.000115 Rot= 1.000000 -0.000683 -0.000014 0.000256 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.771290991 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031736 0.000526594 0.000015637 2 6 -0.000036857 -0.000608662 -0.000000109 3 8 0.000009007 0.000589471 0.000020600 4 6 -0.000020574 -0.000188098 -0.000020886 5 6 -0.000005848 -0.000012658 -0.000005191 6 6 0.000007282 0.000066962 -0.000004170 7 6 -0.000002165 -0.000069312 -0.000003130 8 6 0.000004060 -0.000104363 0.000002676 9 1 -0.000000445 0.000018346 -0.000003190 10 1 -0.000001779 0.000016584 -0.000006929 11 1 0.000000976 -0.000023163 -0.000003839 12 1 0.000001740 -0.000011267 -0.000000599 13 1 0.000020141 -0.000075000 0.000007086 14 1 -0.000001518 0.000057253 0.000010516 15 1 -0.000008626 -0.000096988 0.000013247 16 1 0.000002870 -0.000085698 -0.000021715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000608662 RMS 0.000150237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000580137 RMS 0.000097227 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 2 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.80D-05 DEPred=-1.61D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.33D-02 DXNew= 5.0454D-01 1.2986D-01 Trust test= 1.12D+00 RLast= 4.33D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00987 0.02068 0.02092 0.02119 0.02125 Eigenvalues --- 0.02141 0.02147 0.02155 0.02176 0.02676 Eigenvalues --- 0.10022 0.10620 0.15669 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16097 0.16450 Eigenvalues --- 0.21861 0.22003 0.22856 0.24568 0.33549 Eigenvalues --- 0.33929 0.34055 0.34654 0.35148 0.35166 Eigenvalues --- 0.35267 0.35310 0.36439 0.41751 0.42243 Eigenvalues --- 0.43462 0.45515 0.46082 0.46562 0.47509 Eigenvalues --- 0.551461000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.87129674D-06 EMin= 9.86919417D-03 Quartic linear search produced a step of 0.13356. Iteration 1 RMS(Cart)= 0.00417484 RMS(Int)= 0.00001843 Iteration 2 RMS(Cart)= 0.00001902 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64517 -0.00002 -0.00001 -0.00002 -0.00003 2.64514 R2 2.64367 0.00001 0.00000 0.00001 0.00001 2.64368 R3 2.04878 0.00001 0.00000 0.00003 0.00002 2.04880 R4 2.58325 -0.00002 0.00001 -0.00002 -0.00001 2.58324 R5 2.65137 -0.00001 0.00000 -0.00004 -0.00005 2.65132 R6 2.67884 -0.00002 0.00000 -0.00003 -0.00003 2.67881 R7 2.06300 0.00000 0.00000 0.00001 0.00001 2.06301 R8 2.07535 0.00007 -0.00004 0.00024 0.00019 2.07554 R9 2.07568 -0.00006 0.00000 -0.00020 -0.00020 2.07548 R10 2.63172 0.00000 0.00000 0.00000 0.00000 2.63172 R11 2.05429 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.64473 0.00001 0.00001 0.00000 0.00000 2.64473 R13 2.05243 0.00000 0.00000 0.00000 0.00000 2.05243 R14 2.62678 0.00000 0.00000 0.00001 0.00001 2.62679 R15 2.05408 0.00000 0.00000 0.00000 0.00000 2.05407 R16 2.05164 0.00000 0.00000 0.00000 0.00000 2.05163 A1 2.08456 -0.00001 0.00000 -0.00002 -0.00002 2.08454 A2 2.11197 -0.00001 0.00000 -0.00006 -0.00006 2.11191 A3 2.08665 0.00002 0.00000 0.00009 0.00009 2.08674 A4 2.17524 -0.00007 0.00000 -0.00020 -0.00020 2.17503 A5 2.09151 0.00003 0.00002 0.00006 0.00008 2.09159 A6 2.01642 0.00004 0.00000 0.00011 0.00011 2.01653 A7 2.06362 -0.00009 0.00002 -0.00025 -0.00023 2.06340 A8 1.84919 0.00000 0.00001 0.00000 0.00001 1.84920 A9 1.95015 -0.00008 0.00020 -0.00064 -0.00044 1.94971 A10 1.94735 0.00007 -0.00018 0.00055 0.00038 1.94772 A11 1.90481 0.00002 -0.00021 0.00009 -0.00012 1.90469 A12 1.90769 -0.00001 0.00018 0.00000 0.00017 1.90786 A13 1.90341 0.00000 0.00000 0.00001 0.00000 1.90341 A14 2.11130 -0.00001 0.00000 -0.00003 -0.00003 2.11127 A15 2.07639 0.00001 0.00000 0.00004 0.00004 2.07642 A16 2.09550 0.00000 0.00001 -0.00001 -0.00001 2.09549 A17 2.08005 0.00000 0.00001 0.00002 0.00002 2.08007 A18 2.10170 0.00000 0.00000 0.00000 -0.00001 2.10170 A19 2.10144 0.00000 0.00000 -0.00001 -0.00002 2.10142 A20 2.10419 0.00000 0.00000 0.00001 0.00001 2.10419 A21 2.09594 0.00000 0.00000 -0.00002 -0.00002 2.09592 A22 2.08306 0.00000 0.00001 0.00001 0.00001 2.08307 A23 2.09477 -0.00001 -0.00001 -0.00005 -0.00006 2.09471 A24 2.06709 0.00000 0.00000 0.00002 0.00002 2.06710 A25 2.12133 0.00001 0.00001 0.00003 0.00004 2.12137 D1 3.13530 0.00006 0.00065 -0.00213 -0.00149 3.13382 D2 0.00156 -0.00006 -0.00101 0.00131 0.00031 0.00186 D3 -0.00935 0.00011 0.00037 0.00006 0.00044 -0.00891 D4 3.14009 -0.00001 -0.00128 0.00351 0.00223 -3.14087 D5 -0.00176 0.00003 0.00026 -0.00007 0.00019 -0.00157 D6 3.14024 0.00003 0.00014 0.00060 0.00075 3.14099 D7 -3.14033 -0.00001 0.00053 -0.00223 -0.00170 3.14115 D8 0.00167 -0.00001 0.00041 -0.00156 -0.00115 0.00052 D9 0.06283 -0.00058 0.00000 0.00000 0.00000 0.06283 D10 -3.08630 -0.00046 0.00159 -0.00331 -0.00172 -3.08802 D11 -0.00063 0.00006 0.00112 -0.00137 -0.00025 -0.00088 D12 3.14050 0.00006 0.00087 -0.00080 0.00007 3.14057 D13 -3.13507 -0.00005 -0.00039 0.00177 0.00139 -3.13368 D14 0.00606 -0.00006 -0.00063 0.00234 0.00170 0.00777 D15 3.12137 -0.00009 -0.00270 -0.00800 -0.01070 3.11067 D16 -1.08922 -0.00011 -0.00284 -0.00824 -0.01108 -1.10030 D17 1.04683 -0.00012 -0.00283 -0.00830 -0.01112 1.03570 D18 0.00101 0.00000 0.00037 -0.00111 -0.00074 0.00027 D19 3.14126 0.00000 -0.00013 0.00055 0.00041 -3.14151 D20 -3.14100 0.00000 0.00050 -0.00179 -0.00130 3.14089 D21 -0.00074 0.00000 -0.00001 -0.00014 -0.00015 -0.00089 D22 -0.00005 0.00000 -0.00026 0.00106 0.00079 0.00074 D23 3.14121 -0.00002 -0.00044 0.00048 0.00004 3.14125 D24 -3.14031 -0.00001 0.00024 -0.00060 -0.00036 -3.14067 D25 0.00095 -0.00003 0.00006 -0.00118 -0.00112 -0.00016 D26 -0.00013 -0.00003 -0.00048 0.00017 -0.00031 -0.00044 D27 -3.14124 -0.00003 -0.00023 -0.00041 -0.00063 3.14131 D28 -3.14140 -0.00001 -0.00030 0.00075 0.00045 -3.14095 D29 0.00067 -0.00001 -0.00005 0.00017 0.00012 0.00079 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.016236 0.001800 NO RMS Displacement 0.004175 0.001200 NO Predicted change in Energy=-2.189717D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000583 -0.021329 -0.001295 2 6 0 0.000180 -0.019136 1.398452 3 8 0 1.125296 -0.041713 2.174511 4 6 0 2.386228 0.009036 1.528778 5 6 0 -1.219232 -0.006107 -0.688167 6 6 0 -2.429699 0.009300 0.000310 7 6 0 -2.418732 0.009782 1.399801 8 6 0 -1.216375 -0.004025 2.097184 9 1 0 -1.189218 -0.003606 3.182521 10 1 0 -3.354870 0.022030 1.952066 11 1 0 -3.370654 0.020971 -0.541979 12 1 0 -1.210998 -0.007353 -1.775215 13 1 0 0.928332 -0.033579 -0.560230 14 1 0 3.131776 0.012362 2.326244 15 1 0 2.549566 -0.867165 0.886970 16 1 0 2.495226 0.920533 0.925830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399749 0.000000 3 O 2.449929 1.366991 0.000000 4 C 2.835297 2.389771 1.417567 0.000000 5 C 1.398976 2.416840 3.700407 4.232543 0.000000 6 C 2.429310 2.803555 4.167463 5.052660 1.392648 7 C 2.794903 2.419085 3.628080 4.806691 2.408041 8 C 2.425297 1.403018 2.343251 3.647191 2.785354 9 H 3.398507 2.144251 2.524779 3.939396 3.870806 10 H 3.881847 3.400668 4.486138 5.756696 3.395964 11 H 3.413431 3.889653 5.253268 6.117996 2.156553 12 H 2.147579 3.396948 4.589095 4.884329 1.087080 13 H 1.084178 2.167513 2.741837 2.547789 2.151547 14 H 3.902594 3.266295 2.012935 1.091698 5.293231 15 H 2.829790 2.734984 2.089899 1.098328 4.174484 16 H 2.824133 2.707693 2.088499 1.098295 4.154618 6 7 8 9 10 6 C 0.000000 7 C 1.399533 0.000000 8 C 2.422646 1.390035 0.000000 9 H 3.415469 2.165636 1.085677 0.000000 10 H 2.159966 1.086969 2.143571 2.490929 0.000000 11 H 1.086099 2.162589 3.406865 4.316384 2.494095 12 H 2.153602 3.397005 3.872405 4.957786 4.299962 13 H 3.404764 3.878974 3.415039 4.300361 4.965938 14 H 6.028265 5.627295 4.354211 4.405048 6.497436 15 H 5.132976 5.071096 4.048696 4.471442 6.065267 16 H 5.093311 5.020070 4.000357 4.418349 6.007003 11 12 13 14 15 11 H 0.000000 12 H 2.487125 0.000000 13 H 4.299371 2.460408 0.000000 14 H 7.106925 5.973445 3.631667 0.000000 15 H 6.154648 4.687040 2.327585 1.784390 0.000000 16 H 6.113283 4.678965 2.360902 1.786373 1.788946 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0361774 1.5596908 1.2001720 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1862758273 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.82D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000039 0.001757 0.000102 Rot= 1.000000 -0.000351 0.000002 0.000001 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.771293301 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013335 0.000432026 -0.000005517 2 6 -0.000014626 -0.000821717 -0.000001466 3 8 -0.000004770 0.000761661 0.000023083 4 6 0.000004583 -0.000306076 -0.000003153 5 6 -0.000000837 0.000011814 -0.000002694 6 6 0.000004821 -0.000008606 -0.000003931 7 6 0.000000536 0.000040552 -0.000001873 8 6 -0.000006521 -0.000037491 0.000001725 9 1 -0.000003180 -0.000009765 -0.000001957 10 1 -0.000002575 -0.000004250 -0.000005130 11 1 0.000001235 -0.000007414 -0.000003997 12 1 0.000003365 0.000010431 -0.000001339 13 1 0.000004421 -0.000052506 0.000004417 14 1 0.000002318 0.000048966 0.000006513 15 1 -0.000037380 -0.000035322 -0.000027235 16 1 0.000035275 -0.000022301 0.000022553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000821717 RMS 0.000179773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000503358 RMS 0.000079908 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 2 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.31D-06 DEPred=-2.19D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-02 DXNew= 5.0454D-01 5.9003D-02 Trust test= 1.06D+00 RLast= 1.97D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00848 0.02075 0.02118 0.02123 0.02138 Eigenvalues --- 0.02146 0.02153 0.02176 0.02292 0.02707 Eigenvalues --- 0.10023 0.10712 0.15669 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16097 0.16502 Eigenvalues --- 0.21860 0.22002 0.22856 0.24566 0.33542 Eigenvalues --- 0.33866 0.34026 0.34652 0.35148 0.35166 Eigenvalues --- 0.35267 0.35310 0.36417 0.41752 0.42243 Eigenvalues --- 0.43462 0.45517 0.46079 0.46559 0.47504 Eigenvalues --- 0.551281000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-8.26491304D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05811 -0.05811 Iteration 1 RMS(Cart)= 0.00103552 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64514 0.00000 0.00000 0.00001 0.00001 2.64515 R2 2.64368 0.00000 0.00000 0.00000 0.00000 2.64368 R3 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R4 2.58324 0.00000 0.00000 0.00000 0.00000 2.58324 R5 2.65132 0.00000 0.00000 0.00001 0.00000 2.65132 R6 2.67881 0.00000 0.00000 0.00001 0.00001 2.67882 R7 2.06301 0.00000 0.00000 0.00001 0.00001 2.06302 R8 2.07554 0.00004 0.00001 0.00012 0.00014 2.07568 R9 2.07548 -0.00003 -0.00001 -0.00008 -0.00010 2.07538 R10 2.63172 0.00000 0.00000 0.00000 0.00000 2.63172 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.64473 0.00000 0.00000 0.00000 0.00000 2.64474 R13 2.05243 0.00000 0.00000 0.00000 0.00000 2.05243 R14 2.62679 0.00000 0.00000 0.00000 0.00000 2.62679 R15 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R16 2.05163 0.00000 0.00000 0.00000 0.00000 2.05163 A1 2.08454 0.00000 0.00000 0.00000 0.00000 2.08453 A2 2.11191 0.00000 0.00000 -0.00002 -0.00003 2.11188 A3 2.08674 0.00000 0.00001 0.00002 0.00003 2.08677 A4 2.17503 -0.00001 -0.00001 -0.00004 -0.00005 2.17498 A5 2.09159 0.00000 0.00000 0.00001 0.00001 2.09160 A6 2.01653 0.00001 0.00001 0.00004 0.00004 2.01657 A7 2.06340 -0.00001 -0.00001 -0.00002 -0.00004 2.06336 A8 1.84920 0.00001 0.00000 0.00006 0.00006 1.84926 A9 1.94971 -0.00006 -0.00003 -0.00035 -0.00038 1.94933 A10 1.94772 0.00005 0.00002 0.00029 0.00031 1.94803 A11 1.90469 0.00005 -0.00001 0.00033 0.00032 1.90502 A12 1.90786 -0.00004 0.00001 -0.00031 -0.00030 1.90756 A13 1.90341 0.00000 0.00000 -0.00002 -0.00002 1.90340 A14 2.11127 0.00000 0.00000 -0.00001 -0.00001 2.11126 A15 2.07642 0.00000 0.00000 0.00001 0.00001 2.07644 A16 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A17 2.08007 0.00000 0.00000 0.00001 0.00001 2.08008 A18 2.10170 0.00000 0.00000 0.00000 0.00000 2.10169 A19 2.10142 0.00000 0.00000 -0.00001 -0.00001 2.10141 A20 2.10419 0.00000 0.00000 0.00000 0.00000 2.10420 A21 2.09592 0.00000 0.00000 -0.00001 -0.00001 2.09591 A22 2.08307 0.00000 0.00000 0.00001 0.00001 2.08308 A23 2.09471 0.00000 0.00000 -0.00001 -0.00002 2.09470 A24 2.06710 0.00000 0.00000 0.00001 0.00001 2.06711 A25 2.12137 0.00000 0.00000 0.00001 0.00001 2.12138 D1 3.13382 0.00012 -0.00009 0.00137 0.00128 3.13510 D2 0.00186 -0.00006 0.00002 0.00048 0.00050 0.00236 D3 -0.00891 0.00014 0.00003 0.00196 0.00198 -0.00693 D4 -3.14087 -0.00004 0.00013 0.00106 0.00119 -3.13968 D5 -0.00157 0.00003 0.00001 -0.00020 -0.00019 -0.00176 D6 3.14099 0.00002 0.00004 -0.00013 -0.00009 3.14090 D7 3.14115 0.00001 -0.00010 -0.00078 -0.00088 3.14027 D8 0.00052 0.00000 -0.00007 -0.00071 -0.00078 -0.00026 D9 0.06283 -0.00050 0.00000 0.00000 0.00000 0.06283 D10 -3.08802 -0.00033 -0.00010 0.00086 0.00076 -3.08727 D11 -0.00088 0.00006 -0.00001 -0.00061 -0.00063 -0.00150 D12 3.14057 0.00006 0.00000 -0.00016 -0.00016 3.14041 D13 -3.13368 -0.00010 0.00008 -0.00142 -0.00134 -3.13503 D14 0.00777 -0.00010 0.00010 -0.00098 -0.00088 0.00689 D15 3.11067 -0.00002 -0.00062 -0.00109 -0.00172 3.10895 D16 -1.10030 0.00000 -0.00064 -0.00085 -0.00149 -1.10179 D17 1.03570 0.00000 -0.00065 -0.00092 -0.00156 1.03414 D18 0.00027 0.00001 -0.00004 0.00005 0.00001 0.00028 D19 -3.14151 0.00000 0.00002 0.00017 0.00020 -3.14131 D20 3.14089 0.00002 -0.00008 -0.00001 -0.00009 3.14080 D21 -0.00089 0.00001 -0.00001 0.00010 0.00010 -0.00079 D22 0.00074 -0.00002 0.00005 -0.00019 -0.00014 0.00060 D23 3.14125 -0.00002 0.00000 0.00013 0.00013 3.14138 D24 -3.14067 0.00000 -0.00002 -0.00030 -0.00032 -3.14099 D25 -0.00016 0.00000 -0.00006 0.00001 -0.00005 -0.00021 D26 -0.00044 -0.00002 -0.00002 0.00047 0.00045 0.00001 D27 3.14131 -0.00002 -0.00004 0.00000 -0.00003 3.14127 D28 -3.14095 -0.00002 0.00003 0.00015 0.00018 -3.14077 D29 0.00079 -0.00001 0.00001 -0.00031 -0.00030 0.00049 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.004776 0.001800 NO RMS Displacement 0.001036 0.001200 YES Predicted change in Energy=-1.822230D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000556 -0.022004 -0.001247 2 6 0 0.000167 -0.020105 1.398505 3 8 0 1.125317 -0.042169 2.174535 4 6 0 2.386185 0.009479 1.528736 5 6 0 -1.219178 -0.005807 -0.688149 6 6 0 -2.429647 0.010052 0.000314 7 6 0 -2.418721 0.010015 1.399805 8 6 0 -1.216396 -0.004914 2.097224 9 1 0 -1.189264 -0.004881 3.182561 10 1 0 -3.354875 0.022481 1.952039 11 1 0 -3.370587 0.022297 -0.541990 12 1 0 -1.210928 -0.006745 -1.775197 13 1 0 0.928373 -0.035419 -0.560134 14 1 0 3.131777 0.014889 2.326158 15 1 0 2.550283 -0.867435 0.887972 16 1 0 2.494291 0.920266 0.924648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399754 0.000000 3 O 2.449903 1.366993 0.000000 4 C 2.835201 2.389752 1.417572 0.000000 5 C 1.398977 2.416843 3.700397 4.232428 0.000000 6 C 2.429303 2.803541 4.167461 5.052554 1.392647 7 C 2.794905 2.419076 3.628103 4.806635 2.408050 8 C 2.425312 1.403020 2.343285 3.647187 2.785375 9 H 3.398522 2.144256 2.524835 3.939439 3.870825 10 H 3.881850 3.400665 4.486179 5.756659 3.395967 11 H 3.413426 3.889640 5.253267 6.117882 2.156551 12 H 2.147587 3.396957 4.589082 4.884204 1.087080 13 H 1.084179 2.167503 2.741760 2.547666 2.151567 14 H 3.902523 3.266304 2.012989 1.091705 5.293135 15 H 2.830591 2.735270 2.089698 1.098400 4.175571 16 H 2.823015 2.707303 2.088681 1.098245 4.153140 6 7 8 9 10 6 C 0.000000 7 C 1.399535 0.000000 8 C 2.422650 1.390036 0.000000 9 H 3.415475 2.165641 1.085676 0.000000 10 H 2.159961 1.086969 2.143577 2.490944 0.000000 11 H 1.086099 2.162584 3.406865 4.316386 2.494079 12 H 2.153601 3.397011 3.872425 4.957805 4.299959 13 H 3.404771 3.878977 3.415043 4.300359 4.965942 14 H 6.028184 5.627270 4.354240 4.405135 6.497436 15 H 5.133967 5.071774 4.048963 4.471392 6.065895 16 H 5.091959 5.019165 4.000011 4.418444 6.006188 11 12 13 14 15 11 H 0.000000 12 H 2.487121 0.000000 13 H 4.299386 2.460449 0.000000 14 H 7.106832 5.973329 3.631556 0.000000 15 H 6.155738 4.688280 2.328058 1.784659 0.000000 16 H 6.111806 4.677302 2.360086 1.786148 1.788953 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0360279 1.5597262 1.2001932 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1868343551 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.82D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000020 0.000039 0.000029 Rot= 1.000000 -0.000076 0.000001 0.000011 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.771293475 A.U. after 6 cycles NFock= 6 Conv=0.96D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007924 0.000393102 -0.000001788 2 6 -0.000008366 -0.000754579 -0.000007542 3 8 -0.000005581 0.000761280 0.000029638 4 6 0.000005137 -0.000392327 -0.000015229 5 6 0.000001413 -0.000014878 -0.000001152 6 6 0.000002210 0.000001747 -0.000003330 7 6 -0.000000053 -0.000007029 -0.000002807 8 6 -0.000002179 -0.000004624 -0.000000936 9 1 -0.000003258 -0.000002504 -0.000001451 10 1 -0.000001811 -0.000003738 -0.000004640 11 1 0.000001704 0.000005803 -0.000004082 12 1 0.000003787 0.000003167 -0.000001319 13 1 0.000001508 -0.000011032 0.000002415 14 1 -0.000003752 0.000007696 0.000005231 15 1 0.000003982 0.000008661 0.000000808 16 1 -0.000002666 0.000009256 0.000006185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000761280 RMS 0.000174384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000492892 RMS 0.000076710 Search for a local minimum. Step number 4 out of a maximum of 80 on scan point 2 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.74D-07 DEPred=-1.82D-07 R= 9.54D-01 Trust test= 9.54D-01 RLast= 4.57D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00851 0.01942 0.02079 0.02123 0.02140 Eigenvalues --- 0.02145 0.02152 0.02176 0.02227 0.03011 Eigenvalues --- 0.10028 0.10555 0.15669 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16097 0.17194 Eigenvalues --- 0.21860 0.22002 0.22856 0.24566 0.33555 Eigenvalues --- 0.33986 0.34064 0.34656 0.35148 0.35166 Eigenvalues --- 0.35267 0.35310 0.36437 0.41753 0.42244 Eigenvalues --- 0.43467 0.45518 0.46080 0.46563 0.47508 Eigenvalues --- 0.551471000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.78833281D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95086 0.05803 -0.00890 Iteration 1 RMS(Cart)= 0.00010051 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64515 0.00000 0.00000 0.00000 0.00000 2.64515 R2 2.64368 0.00000 0.00000 0.00000 0.00000 2.64368 R3 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R4 2.58324 0.00000 0.00000 0.00000 0.00000 2.58324 R5 2.65132 0.00000 0.00000 0.00000 0.00000 2.65133 R6 2.67882 0.00000 0.00000 0.00000 0.00000 2.67882 R7 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R8 2.07568 0.00000 0.00000 0.00000 -0.00001 2.07567 R9 2.07538 0.00001 0.00000 0.00001 0.00001 2.07540 R10 2.63172 0.00000 0.00000 0.00000 0.00000 2.63172 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.64474 0.00000 0.00000 0.00000 0.00000 2.64474 R13 2.05243 0.00000 0.00000 0.00000 0.00000 2.05243 R14 2.62679 0.00000 0.00000 0.00000 0.00000 2.62679 R15 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R16 2.05163 0.00000 0.00000 0.00000 0.00000 2.05163 A1 2.08453 0.00000 0.00000 0.00000 0.00000 2.08454 A2 2.11188 0.00000 0.00000 -0.00001 0.00000 2.11188 A3 2.08677 0.00000 0.00000 0.00000 0.00000 2.08677 A4 2.17498 0.00000 0.00000 0.00000 0.00000 2.17499 A5 2.09160 0.00000 0.00000 0.00000 0.00000 2.09160 A6 2.01657 0.00000 0.00000 0.00000 0.00000 2.01657 A7 2.06336 0.00000 0.00000 0.00001 0.00001 2.06337 A8 1.84926 0.00000 0.00000 -0.00001 -0.00001 1.84925 A9 1.94933 0.00002 0.00001 0.00009 0.00010 1.94943 A10 1.94803 -0.00001 -0.00001 -0.00007 -0.00008 1.94795 A11 1.90502 0.00000 -0.00002 0.00008 0.00006 1.90508 A12 1.90756 0.00000 0.00002 -0.00008 -0.00007 1.90750 A13 1.90340 0.00000 0.00000 0.00000 0.00000 1.90340 A14 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A15 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A16 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A17 2.08008 0.00000 0.00000 0.00000 0.00000 2.08008 A18 2.10169 0.00000 0.00000 0.00000 0.00000 2.10170 A19 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A20 2.10420 0.00000 0.00000 0.00000 0.00000 2.10420 A21 2.09591 0.00000 0.00000 0.00000 0.00000 2.09590 A22 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A23 2.09470 0.00000 0.00000 0.00000 0.00000 2.09469 A24 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 A25 2.12138 0.00000 0.00000 0.00000 0.00000 2.12138 D1 3.13510 0.00008 -0.00008 -0.00004 -0.00012 3.13498 D2 0.00236 -0.00007 -0.00002 0.00022 0.00020 0.00256 D3 -0.00693 0.00009 -0.00009 0.00017 0.00008 -0.00685 D4 -3.13968 -0.00005 -0.00004 0.00044 0.00040 -3.13928 D5 -0.00176 0.00003 0.00001 -0.00002 -0.00001 -0.00176 D6 3.14090 0.00002 0.00001 -0.00014 -0.00013 3.14077 D7 3.14027 0.00002 0.00003 -0.00023 -0.00020 3.14007 D8 -0.00026 0.00000 0.00003 -0.00035 -0.00032 -0.00059 D9 0.06283 -0.00049 0.00000 0.00000 0.00000 0.06283 D10 -3.08727 -0.00035 -0.00005 -0.00026 -0.00031 -3.08757 D11 -0.00150 0.00007 0.00003 -0.00021 -0.00018 -0.00169 D12 3.14041 0.00005 0.00001 -0.00024 -0.00023 3.14018 D13 -3.13503 -0.00007 0.00008 0.00003 0.00011 -3.13492 D14 0.00689 -0.00008 0.00006 0.00000 0.00006 0.00695 D15 3.10895 -0.00001 -0.00001 0.00004 0.00003 3.10898 D16 -1.10179 0.00001 -0.00003 0.00017 0.00015 -1.10164 D17 1.03414 0.00001 -0.00002 0.00018 0.00016 1.03430 D18 0.00028 0.00001 -0.00001 -0.00019 -0.00020 0.00008 D19 -3.14131 -0.00001 -0.00001 -0.00015 -0.00015 -3.14147 D20 3.14080 0.00002 -0.00001 -0.00007 -0.00008 3.14072 D21 -0.00079 0.00000 -0.00001 -0.00003 -0.00003 -0.00082 D22 0.00060 -0.00001 0.00001 0.00020 0.00022 0.00082 D23 3.14138 -0.00002 -0.00001 0.00020 0.00019 3.14157 D24 -3.14099 0.00001 0.00001 0.00016 0.00017 -3.14082 D25 -0.00021 0.00000 -0.00001 0.00015 0.00015 -0.00007 D26 0.00001 -0.00003 -0.00002 0.00000 -0.00002 -0.00001 D27 3.14127 -0.00002 0.00000 0.00003 0.00002 3.14130 D28 -3.14077 -0.00002 0.00000 0.00000 0.00000 -3.14077 D29 0.00049 -0.00001 0.00002 0.00003 0.00005 0.00054 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000414 0.001800 YES RMS Displacement 0.000101 0.001200 YES Predicted change in Energy=-1.230753D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3998 -DE/DX = 0.0 ! ! R2 R(1,5) 1.399 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0842 -DE/DX = 0.0 ! ! R4 R(2,3) 1.367 -DE/DX = 0.0 ! ! R5 R(2,8) 1.403 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4176 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0917 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0984 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0982 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3926 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0871 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3995 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0861 -DE/DX = 0.0 ! ! R14 R(7,8) 1.39 -DE/DX = 0.0 ! ! R15 R(7,10) 1.087 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0857 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.4351 -DE/DX = 0.0 ! ! A2 A(2,1,13) 121.0019 -DE/DX = 0.0 ! ! A3 A(5,1,13) 119.563 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.6174 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8398 -DE/DX = 0.0 ! ! A6 A(3,2,8) 115.541 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.2218 -DE/DX = 0.0 ! ! A8 A(3,4,14) 105.9549 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.6882 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.6141 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.1494 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.2954 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.0567 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.9662 -DE/DX = 0.0 ! ! A15 A(1,5,12) 118.9711 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0627 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.1799 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.4182 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.4019 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.5616 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0867 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.3517 -DE/DX = 0.0 ! ! A23 A(2,8,7) 120.0172 -DE/DX = 0.0 ! ! A24 A(2,8,9) 118.4366 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.5462 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 179.6281 -DE/DX = 0.0001 ! ! D2 D(5,1,2,8) 0.135 -DE/DX = -0.0001 ! ! D3 D(13,1,2,3) -0.3971 -DE/DX = 0.0001 ! ! D4 D(13,1,2,8) -179.8902 -DE/DX = -0.0001 ! ! D5 D(2,1,5,6) -0.1007 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) 179.9602 -DE/DX = 0.0 ! ! D7 D(13,1,5,6) 179.9241 -DE/DX = 0.0 ! ! D8 D(13,1,5,12) -0.015 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 3.6 -DE/DX = -0.0005 ! ! D10 D(8,2,3,4) -176.8873 -DE/DX = -0.0003 ! ! D11 D(1,2,8,7) -0.0861 -DE/DX = 0.0001 ! ! D12 D(1,2,8,9) 179.9323 -DE/DX = 0.0001 ! ! D13 D(3,2,8,7) -179.6237 -DE/DX = -0.0001 ! ! D14 D(3,2,8,9) 0.3946 -DE/DX = -0.0001 ! ! D15 D(2,3,4,14) 178.1298 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -63.128 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 59.2519 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) 0.016 -DE/DX = 0.0 ! ! D19 D(1,5,6,11) -179.9839 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.9545 -DE/DX = 0.0 ! ! D21 D(12,5,6,11) -0.0454 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.0344 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 179.9878 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) -179.9657 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.0123 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) 0.0007 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) 179.9818 -DE/DX = 0.0 ! ! D28 D(10,7,8,2) -179.9531 -DE/DX = 0.0 ! ! D29 D(10,7,8,9) 0.028 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01397548 RMS(Int)= 0.00480233 Iteration 2 RMS(Cart)= 0.00023600 RMS(Int)= 0.00479982 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00479982 Iteration 1 RMS(Cart)= 0.00571487 RMS(Int)= 0.00196080 Iteration 2 RMS(Cart)= 0.00233594 RMS(Int)= 0.00218484 Iteration 3 RMS(Cart)= 0.00095436 RMS(Int)= 0.00238483 Iteration 4 RMS(Cart)= 0.00038986 RMS(Int)= 0.00247990 Iteration 5 RMS(Cart)= 0.00015925 RMS(Int)= 0.00252066 Iteration 6 RMS(Cart)= 0.00006505 RMS(Int)= 0.00253761 Iteration 7 RMS(Cart)= 0.00002657 RMS(Int)= 0.00254458 Iteration 8 RMS(Cart)= 0.00001085 RMS(Int)= 0.00254743 Iteration 9 RMS(Cart)= 0.00000443 RMS(Int)= 0.00254860 Iteration 10 RMS(Cart)= 0.00000181 RMS(Int)= 0.00254908 Iteration 11 RMS(Cart)= 0.00000074 RMS(Int)= 0.00254927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001376 -0.042956 -0.002793 2 6 0 0.000776 -0.030368 1.396945 3 8 0 1.125808 -0.073940 2.172257 4 6 0 2.386275 0.020275 1.530393 5 6 0 -1.220260 -0.015975 -0.688897 6 6 0 -2.429930 0.016614 0.000314 7 6 0 -2.417925 0.020172 1.399754 8 6 0 -1.215285 -0.005139 2.096334 9 1 0 -1.187465 -0.004424 3.181652 10 1 0 -3.353508 0.042677 1.952643 11 1 0 -3.371109 0.036663 -0.541346 12 1 0 -1.212866 -0.022914 -1.775930 13 1 0 0.926810 -0.072100 -0.562328 14 1 0 3.131436 -0.001087 2.327981 15 1 0 2.560532 -0.825608 0.851596 16 1 0 2.484329 0.958111 0.967204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399797 0.000000 3 O 2.449969 1.367005 0.000000 4 C 2.838228 2.389765 1.417618 0.000000 5 C 1.398979 2.416997 3.700486 4.234815 0.000000 6 C 2.429286 2.803768 4.167590 5.053413 1.392614 7 C 2.794786 2.419230 3.628176 4.805975 2.407939 8 C 2.425147 1.403062 2.343334 3.645842 2.785256 9 H 3.398380 2.144241 2.524865 3.936862 3.870705 10 H 3.881734 3.400788 4.486213 5.755337 3.395869 11 H 3.413426 3.889868 5.253393 6.118810 2.156547 12 H 2.147586 3.397076 4.589137 4.887479 1.087081 13 H 1.084186 2.167495 2.741817 2.553048 2.151529 14 H 3.904968 3.266300 2.012983 1.091727 5.295189 15 H 2.811743 2.735355 2.089877 1.098476 4.162092 16 H 2.849870 2.707361 2.088746 1.098332 4.173187 6 7 8 9 10 6 C 0.000000 7 C 1.399496 0.000000 8 C 2.422629 1.390038 0.000000 9 H 3.415417 2.165594 1.085676 0.000000 10 H 2.159923 1.086973 2.143579 2.490868 0.000000 11 H 1.086102 2.162568 3.406857 4.316330 2.494058 12 H 2.153567 3.396910 3.872306 4.957682 4.299874 13 H 3.404723 3.878857 3.414899 4.300248 4.965821 14 H 6.028858 5.626496 4.352891 4.402462 6.495944 15 H 5.132127 5.079454 4.059475 4.488985 6.078001 16 H 5.096198 5.009882 3.986217 4.394579 5.990780 11 12 13 14 15 11 H 0.000000 12 H 2.487120 0.000000 13 H 4.299346 2.460378 0.000000 14 H 7.107570 5.976247 3.635837 0.000000 15 H 6.153712 4.667628 2.288232 1.784791 0.000000 16 H 6.116449 4.707063 2.413850 1.786203 1.789085 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0359775 1.5590559 1.2002334 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1685992550 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.82D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000001 -0.010896 -0.001103 Rot= 0.999999 -0.000005 -0.000055 0.001032 Ang= -0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.771194414 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049313 0.001161534 0.000004834 2 6 -0.000300754 -0.002598670 -0.000030006 3 8 0.000046678 0.001655624 0.000127185 4 6 0.000034533 -0.000716329 -0.000167060 5 6 0.000083499 0.000024662 -0.000022444 6 6 -0.000027007 -0.000093497 0.000035011 7 6 -0.000047698 -0.000045785 -0.000008945 8 6 0.000085284 0.000465721 0.000000286 9 1 -0.000000872 0.000044723 0.000001283 10 1 -0.000001552 -0.000001713 -0.000004961 11 1 0.000003266 0.000039215 -0.000004149 12 1 0.000005474 -0.000004339 -0.000002113 13 1 0.000029922 0.000159964 0.000009195 14 1 0.000006801 -0.000040334 -0.000020094 15 1 0.000249536 0.000025589 0.000232490 16 1 -0.000216425 -0.000076363 -0.000150512 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598670 RMS 0.000499369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001362086 RMS 0.000236200 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 3 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00851 0.01942 0.02079 0.02123 0.02140 Eigenvalues --- 0.02145 0.02152 0.02176 0.02227 0.03012 Eigenvalues --- 0.10028 0.10555 0.15669 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16097 0.17194 Eigenvalues --- 0.21859 0.22002 0.22853 0.24561 0.33553 Eigenvalues --- 0.33986 0.34063 0.34656 0.35148 0.35166 Eigenvalues --- 0.35267 0.35310 0.36436 0.41753 0.42243 Eigenvalues --- 0.43466 0.45518 0.46080 0.46563 0.47508 Eigenvalues --- 0.551451000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.85430184D-05 EMin= 8.50669004D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01248850 RMS(Int)= 0.00016605 Iteration 2 RMS(Cart)= 0.00017704 RMS(Int)= 0.00000322 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000322 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64523 -0.00005 0.00000 -0.00010 -0.00010 2.64513 R2 2.64369 -0.00004 0.00000 -0.00010 -0.00009 2.64359 R3 2.04881 0.00002 0.00000 0.00004 0.00004 2.04886 R4 2.58327 0.00008 0.00000 0.00017 0.00017 2.58344 R5 2.65140 -0.00005 0.00000 -0.00016 -0.00015 2.65125 R6 2.67891 0.00007 0.00000 0.00017 0.00017 2.67908 R7 2.06307 -0.00001 0.00000 -0.00002 -0.00002 2.06304 R8 2.07582 -0.00012 0.00000 -0.00009 -0.00009 2.07572 R9 2.07555 -0.00001 0.00000 -0.00023 -0.00023 2.07531 R10 2.63166 0.00006 0.00000 0.00013 0.00013 2.63179 R11 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R12 2.64466 0.00001 0.00000 0.00003 0.00003 2.64469 R13 2.05243 0.00000 0.00000 0.00000 0.00000 2.05244 R14 2.62679 0.00003 0.00000 0.00008 0.00008 2.62687 R15 2.05408 0.00000 0.00000 0.00000 0.00000 2.05408 R16 2.05163 0.00000 0.00000 0.00000 0.00000 2.05163 A1 2.08470 -0.00001 0.00000 -0.00007 -0.00007 2.08462 A2 2.11179 -0.00001 0.00000 -0.00019 -0.00019 2.11160 A3 2.08669 0.00003 0.00000 0.00027 0.00027 2.08696 A4 2.17501 -0.00011 0.00000 -0.00048 -0.00050 2.17452 A5 2.09126 0.00007 0.00000 0.00034 0.00033 2.09159 A6 2.01657 0.00005 0.00000 0.00039 0.00037 2.01694 A7 2.06331 -0.00003 0.00000 -0.00022 -0.00022 2.06309 A8 1.84918 0.00001 0.00000 0.00006 0.00006 1.84923 A9 1.94944 0.00026 0.00000 0.00133 0.00133 1.95077 A10 1.94797 -0.00021 0.00000 -0.00102 -0.00102 1.94696 A11 1.90510 -0.00022 0.00000 -0.00108 -0.00108 1.90402 A12 1.90751 0.00016 0.00000 0.00075 0.00075 1.90826 A13 1.90340 -0.00001 0.00000 -0.00005 -0.00005 1.90334 A14 2.11127 -0.00002 0.00000 -0.00011 -0.00011 2.11116 A15 2.07643 0.00001 0.00000 0.00007 0.00008 2.07650 A16 2.09548 0.00001 0.00000 0.00004 0.00004 2.09552 A17 2.08001 0.00001 0.00000 0.00014 0.00013 2.08014 A18 2.10173 -0.00001 0.00000 -0.00005 -0.00005 2.10169 A19 2.10144 -0.00001 0.00000 -0.00008 -0.00008 2.10135 A20 2.10421 -0.00002 0.00000 -0.00005 -0.00006 2.10416 A21 2.09590 0.00001 0.00000 -0.00001 -0.00001 2.09589 A22 2.08308 0.00001 0.00000 0.00007 0.00007 2.08314 A23 2.09486 -0.00003 0.00000 -0.00017 -0.00017 2.09469 A24 2.06702 0.00001 0.00000 0.00007 0.00007 2.06710 A25 2.12130 0.00001 0.00000 0.00010 0.00010 2.12140 D1 3.12386 0.00035 0.00000 0.00465 0.00465 3.12851 D2 0.01166 -0.00036 0.00000 -0.00602 -0.00602 0.00563 D3 -0.01900 0.00033 0.00000 0.00613 0.00613 -0.01287 D4 -3.13120 -0.00038 0.00000 -0.00454 -0.00454 -3.13575 D5 -0.00550 0.00012 0.00000 0.00199 0.00199 -0.00351 D6 3.13835 0.00007 0.00000 0.00105 0.00105 3.13940 D7 3.13734 0.00014 0.00000 0.00053 0.00053 3.13788 D8 -0.00199 0.00009 0.00000 -0.00041 -0.00041 -0.00240 D9 0.12566 -0.00136 0.00000 0.00000 0.00000 0.12566 D10 -3.04418 -0.00068 0.00000 0.01026 0.01026 -3.03392 D11 -0.01070 0.00037 0.00000 0.00687 0.00687 -0.00383 D12 3.13255 0.00030 0.00000 0.00550 0.00550 3.13804 D13 -3.12549 -0.00027 0.00000 -0.00285 -0.00285 -3.12834 D14 0.01775 -0.00034 0.00000 -0.00422 -0.00422 0.01353 D15 3.10898 -0.00023 0.00000 -0.03160 -0.03160 3.07737 D16 -1.10165 -0.00034 0.00000 -0.03215 -0.03215 -1.13380 D17 1.03432 -0.00032 0.00000 -0.03199 -0.03199 1.00232 D18 -0.00171 0.00010 0.00000 0.00124 0.00124 -0.00047 D19 -3.14081 -0.00003 0.00000 -0.00124 -0.00124 3.14114 D20 3.13761 0.00015 0.00000 0.00219 0.00219 3.13979 D21 -0.00150 0.00001 0.00000 -0.00029 -0.00029 -0.00179 D22 0.00274 -0.00008 0.00000 -0.00041 -0.00041 0.00233 D23 -3.13866 -0.00013 0.00000 -0.00226 -0.00226 -3.14093 D24 -3.14135 0.00005 0.00000 0.00207 0.00207 -3.13928 D25 0.00044 0.00000 0.00000 0.00021 0.00021 0.00065 D26 0.00346 -0.00015 0.00000 -0.00364 -0.00364 -0.00018 D27 -3.13984 -0.00008 0.00000 -0.00223 -0.00223 3.14112 D28 -3.13832 -0.00010 0.00000 -0.00180 -0.00180 -3.14013 D29 0.00156 -0.00003 0.00000 -0.00039 -0.00039 0.00118 Item Value Threshold Converged? Maximum Force 0.000338 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.056645 0.001800 NO RMS Displacement 0.012492 0.001200 NO Predicted change in Energy=-1.933763D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001305 -0.044190 -0.002679 2 6 0 0.000514 -0.039495 1.397055 3 8 0 1.125995 -0.083418 2.171857 4 6 0 2.385866 0.018991 1.529883 5 6 0 -1.219997 -0.012057 -0.688799 6 6 0 -2.429672 0.020295 0.000557 7 6 0 -2.417830 0.019874 1.400017 8 6 0 -1.215248 -0.009604 2.096615 9 1 0 -1.187340 -0.009951 3.181932 10 1 0 -3.353399 0.044266 1.952849 11 1 0 -3.370745 0.045530 -0.541075 12 1 0 -1.212529 -0.013870 -1.775853 13 1 0 0.927078 -0.072535 -0.561974 14 1 0 3.129813 0.028888 2.328811 15 1 0 2.578048 -0.838296 0.870592 16 1 0 2.466993 0.945571 0.945991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399743 0.000000 3 O 2.449683 1.367097 0.000000 4 C 2.837486 2.389764 1.417707 0.000000 5 C 1.398929 2.416855 3.700286 4.233883 0.000000 6 C 2.429225 2.803495 4.167501 5.052549 1.392686 7 C 2.794862 2.419074 3.628374 4.805451 2.408107 8 C 2.425261 1.402981 2.343614 3.645549 2.785419 9 H 3.398470 2.144214 2.525305 3.936738 3.870870 10 H 3.881809 3.400684 4.486561 5.754885 3.396009 11 H 3.413363 3.889597 5.253312 6.117854 2.156585 12 H 2.147587 3.396981 4.588893 4.886453 1.087081 13 H 1.084209 2.167351 2.741080 2.551923 2.151667 14 H 3.904495 3.265786 2.013091 1.091714 5.294194 15 H 2.836595 2.749351 2.090835 1.098426 4.188021 16 H 2.823490 2.693944 2.088024 1.098209 4.145296 6 7 8 9 10 6 C 0.000000 7 C 1.399511 0.000000 8 C 2.422639 1.390079 0.000000 9 H 3.415472 2.165690 1.085676 0.000000 10 H 2.159928 1.086972 2.143655 2.491063 0.000000 11 H 1.086103 2.162532 3.406848 4.316378 2.493984 12 H 2.153656 3.397063 3.872471 4.957850 4.299990 13 H 3.404824 3.878963 3.414911 4.300176 4.965930 14 H 6.027330 5.624862 4.351431 4.400810 6.494121 15 H 5.154746 5.096621 4.071727 4.495175 6.093624 16 H 5.072210 4.992449 3.974317 4.389374 5.975205 11 12 13 14 15 11 H 0.000000 12 H 2.487187 0.000000 13 H 4.299495 2.460663 0.000000 14 H 7.105897 5.975452 3.635790 0.000000 15 H 6.177547 4.695938 2.316105 1.784056 0.000000 16 H 6.091028 4.676307 2.383661 1.786569 1.788910 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0347606 1.5593496 1.2004350 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1744319810 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.82D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000027 -0.000009 0.000026 Rot= 0.999999 -0.001037 -0.000024 0.000259 Ang= -0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.771214320 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030311 0.000734707 -0.000005302 2 6 -0.000100054 -0.001601083 -0.000006840 3 8 -0.000012141 0.001430703 0.000084431 4 6 0.000032163 -0.000558448 -0.000068152 5 6 0.000025360 0.000055956 -0.000008869 6 6 -0.000009000 -0.000012780 0.000019043 7 6 -0.000017807 0.000022004 -0.000026738 8 6 0.000038644 -0.000004223 0.000002082 9 1 -0.000004924 0.000009490 -0.000001911 10 1 0.000000764 0.000008667 -0.000004153 11 1 0.000003019 -0.000023265 -0.000006613 12 1 -0.000000813 -0.000018060 -0.000000490 13 1 0.000023427 0.000037312 0.000009996 14 1 0.000018447 -0.000030245 0.000005827 15 1 -0.000032254 -0.000027069 0.000028199 16 1 0.000004858 -0.000023666 -0.000020511 ------------------------------------------------------------------- Cartesian Forces: Max 0.001601083 RMS 0.000338548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001002902 RMS 0.000157389 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 3 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.99D-05 DEPred=-1.93D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 5.86D-02 DXNew= 5.0454D-01 1.7571D-01 Trust test= 1.03D+00 RLast= 5.86D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00857 0.01868 0.02077 0.02123 0.02139 Eigenvalues --- 0.02146 0.02152 0.02176 0.02246 0.02971 Eigenvalues --- 0.10029 0.10509 0.15669 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16006 0.16094 0.17435 Eigenvalues --- 0.21861 0.22001 0.22856 0.24553 0.33532 Eigenvalues --- 0.33984 0.34076 0.34659 0.35148 0.35166 Eigenvalues --- 0.35267 0.35310 0.36431 0.41752 0.42226 Eigenvalues --- 0.43464 0.45514 0.46081 0.46558 0.47507 Eigenvalues --- 0.551581000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.15197174D-07 EMin= 8.56648488D-03 Quartic linear search produced a step of 0.03349. Iteration 1 RMS(Cart)= 0.00051086 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64513 -0.00001 0.00000 0.00000 0.00000 2.64513 R2 2.64359 -0.00001 0.00000 -0.00003 -0.00003 2.64356 R3 2.04886 0.00001 0.00000 0.00002 0.00002 2.04888 R4 2.58344 -0.00001 0.00001 0.00001 0.00001 2.58345 R5 2.65125 -0.00003 -0.00001 -0.00007 -0.00008 2.65117 R6 2.67908 0.00001 0.00001 0.00003 0.00004 2.67912 R7 2.06304 0.00001 0.00000 0.00004 0.00004 2.06308 R8 2.07572 0.00000 0.00000 -0.00001 -0.00001 2.07571 R9 2.07531 -0.00001 -0.00001 -0.00001 -0.00002 2.07530 R10 2.63179 0.00002 0.00000 0.00003 0.00004 2.63183 R11 2.05429 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.64469 -0.00001 0.00000 -0.00003 -0.00003 2.64467 R13 2.05244 0.00000 0.00000 0.00000 0.00000 2.05244 R14 2.62687 0.00002 0.00000 0.00005 0.00005 2.62692 R15 2.05408 0.00000 0.00000 -0.00001 -0.00001 2.05407 R16 2.05163 0.00000 0.00000 0.00000 0.00000 2.05163 A1 2.08462 0.00000 0.00000 0.00000 0.00000 2.08462 A2 2.11160 -0.00002 -0.00001 -0.00009 -0.00010 2.11150 A3 2.08696 0.00002 0.00001 0.00009 0.00010 2.08706 A4 2.17452 -0.00006 -0.00002 -0.00018 -0.00019 2.17432 A5 2.09159 0.00003 0.00001 0.00005 0.00006 2.09165 A6 2.01694 0.00004 0.00001 0.00013 0.00014 2.01709 A7 2.06309 -0.00005 -0.00001 -0.00010 -0.00011 2.06298 A8 1.84923 0.00003 0.00000 0.00019 0.00019 1.84942 A9 1.95077 -0.00010 0.00004 -0.00068 -0.00064 1.95013 A10 1.94696 0.00005 -0.00003 0.00038 0.00034 1.94730 A11 1.90402 -0.00001 -0.00004 -0.00021 -0.00025 1.90378 A12 1.90826 0.00002 0.00003 0.00033 0.00036 1.90862 A13 1.90334 0.00001 0.00000 0.00001 0.00000 1.90335 A14 2.11116 -0.00001 0.00000 -0.00003 -0.00004 2.11112 A15 2.07650 0.00001 0.00000 0.00005 0.00005 2.07656 A16 2.09552 0.00000 0.00000 -0.00002 -0.00002 2.09550 A17 2.08014 0.00000 0.00000 0.00001 0.00002 2.08016 A18 2.10169 0.00000 0.00000 -0.00003 -0.00003 2.10166 A19 2.10135 0.00000 0.00000 0.00002 0.00001 2.10137 A20 2.10416 0.00000 0.00000 0.00002 0.00001 2.10417 A21 2.09589 0.00000 0.00000 0.00001 0.00001 2.09589 A22 2.08314 0.00000 0.00000 -0.00002 -0.00002 2.08312 A23 2.09469 -0.00002 -0.00001 -0.00004 -0.00005 2.09464 A24 2.06710 0.00001 0.00000 0.00004 0.00005 2.06714 A25 2.12140 0.00001 0.00000 0.00000 0.00000 2.12140 D1 3.12851 0.00018 0.00016 -0.00020 -0.00004 3.12847 D2 0.00563 -0.00016 -0.00020 -0.00043 -0.00064 0.00500 D3 -0.01287 0.00019 0.00021 -0.00083 -0.00062 -0.01349 D4 -3.13575 -0.00015 -0.00015 -0.00107 -0.00122 -3.13697 D5 -0.00351 0.00006 0.00007 -0.00012 -0.00005 -0.00356 D6 3.13940 0.00005 0.00004 0.00056 0.00059 3.13999 D7 3.13788 0.00005 0.00002 0.00050 0.00052 3.13840 D8 -0.00240 0.00005 -0.00001 0.00118 0.00116 -0.00123 D9 0.12566 -0.00100 0.00000 0.00000 0.00000 0.12566 D10 -3.03392 -0.00068 0.00034 0.00023 0.00057 -3.03335 D11 -0.00383 0.00015 0.00023 0.00035 0.00058 -0.00325 D12 3.13804 0.00014 0.00018 0.00052 0.00071 3.13875 D13 -3.12834 -0.00015 -0.00010 0.00014 0.00004 -3.12830 D14 0.01353 -0.00017 -0.00014 0.00031 0.00017 0.01370 D15 3.07737 0.00003 -0.00106 0.00058 -0.00048 3.07690 D16 -1.13380 -0.00002 -0.00108 0.00007 -0.00100 -1.13480 D17 1.00232 -0.00004 -0.00107 -0.00014 -0.00121 1.00111 D18 -0.00047 0.00005 0.00004 0.00075 0.00079 0.00032 D19 3.14114 0.00000 -0.00004 0.00066 0.00062 -3.14143 D20 3.13979 0.00005 0.00007 0.00007 0.00014 3.13993 D21 -0.00179 0.00001 -0.00001 -0.00002 -0.00003 -0.00182 D22 0.00233 -0.00005 -0.00001 -0.00083 -0.00085 0.00148 D23 -3.14093 -0.00006 -0.00008 -0.00056 -0.00064 -3.14157 D24 -3.13928 -0.00001 0.00007 -0.00074 -0.00068 -3.13995 D25 0.00065 -0.00002 0.00001 -0.00048 -0.00047 0.00018 D26 -0.00018 -0.00005 -0.00012 0.00029 0.00017 -0.00002 D27 3.14112 -0.00003 -0.00007 0.00011 0.00004 3.14116 D28 -3.14013 -0.00004 -0.00006 0.00002 -0.00004 -3.14016 D29 0.00118 -0.00002 -0.00001 -0.00015 -0.00017 0.00101 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.002219 0.001800 NO RMS Displacement 0.000511 0.001200 YES Predicted change in Energy=-1.784070D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001214 -0.043938 -0.002499 2 6 0 0.000451 -0.039801 1.397238 3 8 0 1.126009 -0.083892 2.171932 4 6 0 2.385760 0.018956 1.529748 5 6 0 -1.219821 -0.011741 -0.688734 6 6 0 -2.429573 0.020064 0.000553 7 6 0 -2.417834 0.019987 1.400000 8 6 0 -1.215299 -0.009627 2.096724 9 1 0 -1.187483 -0.009745 3.182043 10 1 0 -3.353437 0.044564 1.952762 11 1 0 -3.370607 0.044775 -0.541169 12 1 0 -1.212307 -0.013679 -1.775786 13 1 0 0.927317 -0.071361 -0.561620 14 1 0 3.129992 0.029150 2.328433 15 1 0 2.577752 -0.838806 0.871030 16 1 0 2.466536 0.945095 0.945126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399744 0.000000 3 O 2.449566 1.367104 0.000000 4 C 2.837142 2.389709 1.417727 0.000000 5 C 1.398913 2.416843 3.700207 4.233534 0.000000 6 C 2.429204 2.803449 4.167476 5.052313 1.392705 7 C 2.794843 2.419026 3.628429 4.805346 2.408122 8 C 2.425266 1.402939 2.343692 3.645532 2.785462 9 H 3.398487 2.144206 2.525484 3.936873 3.870913 10 H 3.881788 3.400630 4.486643 5.754821 3.396025 11 H 3.413334 3.889551 5.253287 6.117607 2.156583 12 H 2.147605 3.396991 4.588804 4.886072 1.087080 13 H 1.084222 2.167303 2.740792 2.551280 2.151723 14 H 3.904233 3.265870 2.013261 1.091735 5.293944 15 H 2.836535 2.749143 2.090406 1.098419 4.187895 16 H 2.822405 2.693697 2.088272 1.098199 4.144184 6 7 8 9 10 6 C 0.000000 7 C 1.399497 0.000000 8 C 2.422659 1.390105 0.000000 9 H 3.415488 2.165716 1.085676 0.000000 10 H 2.159918 1.086969 2.143664 2.491071 0.000000 11 H 1.086102 2.162528 3.406874 4.316400 2.493990 12 H 2.153661 3.397065 3.872513 4.957893 4.299988 13 H 3.404865 3.878960 3.414880 4.300138 4.965924 14 H 6.027261 5.624985 4.351638 4.401223 6.494322 15 H 5.154483 5.096393 4.071499 4.495011 6.093397 16 H 5.071468 4.991975 3.974115 4.389463 5.974812 11 12 13 14 15 11 H 0.000000 12 H 2.487158 0.000000 13 H 4.299541 2.460796 0.000000 14 H 7.105818 5.975116 3.635146 0.000000 15 H 6.177216 4.695851 2.316332 1.783911 0.000000 16 H 6.090311 4.675093 2.381735 1.786804 1.788899 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0345999 1.5594561 1.2004911 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1780867377 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.82D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000043 0.000073 0.000087 Rot= 1.000000 -0.000046 0.000004 0.000006 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.771214491 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029539 0.000760409 -0.000014257 2 6 -0.000051346 -0.001542614 -0.000025248 3 8 -0.000011930 0.001496182 0.000114588 4 6 0.000019791 -0.000691896 -0.000075832 5 6 0.000011624 -0.000007250 -0.000004142 6 6 -0.000000611 0.000015735 0.000007865 7 6 -0.000007676 -0.000012743 -0.000013101 8 6 0.000011854 -0.000008439 0.000004286 9 1 -0.000004830 0.000002213 -0.000002382 10 1 -0.000001598 0.000003252 -0.000004105 11 1 0.000001780 -0.000005236 -0.000004805 12 1 0.000002286 -0.000000205 -0.000000980 13 1 0.000002345 0.000003553 0.000004206 14 1 -0.000006538 0.000004822 0.000006295 15 1 0.000007666 -0.000009516 -0.000006580 16 1 -0.000002356 -0.000008268 0.000014190 ------------------------------------------------------------------- Cartesian Forces: Max 0.001542614 RMS 0.000344625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000987301 RMS 0.000153490 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 3 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.71D-07 DEPred=-1.78D-07 R= 9.58D-01 Trust test= 9.58D-01 RLast= 3.45D-03 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00849 0.01772 0.02083 0.02123 0.02140 Eigenvalues --- 0.02152 0.02175 0.02201 0.02242 0.03051 Eigenvalues --- 0.10056 0.10803 0.15650 0.15971 0.16000 Eigenvalues --- 0.16000 0.16002 0.16025 0.16125 0.17963 Eigenvalues --- 0.21852 0.21993 0.22864 0.24492 0.33284 Eigenvalues --- 0.33979 0.34124 0.34671 0.35147 0.35166 Eigenvalues --- 0.35267 0.35308 0.36295 0.41752 0.42165 Eigenvalues --- 0.43408 0.45488 0.46107 0.46533 0.47563 Eigenvalues --- 0.552831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.47898082D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95991 0.04009 Iteration 1 RMS(Cart)= 0.00005144 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64513 0.00001 0.00000 0.00002 0.00002 2.64515 R2 2.64356 -0.00001 0.00000 -0.00001 -0.00001 2.64355 R3 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 R4 2.58345 0.00000 0.00000 0.00001 0.00001 2.58346 R5 2.65117 -0.00001 0.00000 -0.00002 -0.00001 2.65116 R6 2.67912 0.00000 0.00000 0.00001 0.00001 2.67912 R7 2.06308 0.00000 0.00000 0.00000 0.00000 2.06308 R8 2.07571 0.00002 0.00000 0.00005 0.00005 2.07576 R9 2.07530 -0.00001 0.00000 -0.00004 -0.00004 2.07526 R10 2.63183 0.00001 0.00000 0.00001 0.00001 2.63184 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.64467 0.00000 0.00000 -0.00001 -0.00001 2.64465 R13 2.05244 0.00000 0.00000 0.00000 0.00000 2.05244 R14 2.62692 0.00001 0.00000 0.00002 0.00002 2.62693 R15 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R16 2.05163 0.00000 0.00000 0.00000 0.00000 2.05163 A1 2.08462 0.00000 0.00000 0.00000 0.00000 2.08462 A2 2.11150 0.00000 0.00000 -0.00002 -0.00002 2.11149 A3 2.08706 0.00000 0.00000 0.00002 0.00002 2.08708 A4 2.17432 0.00000 0.00001 -0.00003 -0.00002 2.17430 A5 2.09165 0.00001 0.00000 0.00002 0.00001 2.09166 A6 2.01709 0.00000 -0.00001 0.00001 0.00000 2.01709 A7 2.06298 0.00000 0.00000 -0.00001 -0.00001 2.06297 A8 1.84942 -0.00001 -0.00001 -0.00004 -0.00005 1.84937 A9 1.95013 0.00001 0.00003 0.00004 0.00006 1.95020 A10 1.94730 0.00000 -0.00001 -0.00001 -0.00002 1.94728 A11 1.90378 0.00000 0.00001 0.00001 0.00002 1.90379 A12 1.90862 0.00000 -0.00001 -0.00001 -0.00002 1.90860 A13 1.90335 0.00000 0.00000 0.00002 0.00002 1.90336 A14 2.11112 0.00000 0.00000 -0.00001 -0.00001 2.11111 A15 2.07656 0.00000 0.00000 0.00002 0.00001 2.07657 A16 2.09550 0.00000 0.00000 -0.00001 0.00000 2.09550 A17 2.08016 0.00000 0.00000 0.00001 0.00001 2.08017 A18 2.10166 0.00000 0.00000 -0.00001 -0.00001 2.10165 A19 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A20 2.10417 0.00000 0.00000 0.00000 0.00000 2.10417 A21 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A22 2.08312 0.00000 0.00000 0.00000 0.00000 2.08312 A23 2.09464 -0.00001 0.00000 -0.00001 -0.00001 2.09463 A24 2.06714 0.00000 0.00000 0.00002 0.00002 2.06716 A25 2.12140 0.00000 0.00000 0.00000 -0.00001 2.12140 D1 3.12847 0.00017 0.00000 0.00001 0.00001 3.12848 D2 0.00500 -0.00014 0.00003 0.00006 0.00008 0.00508 D3 -0.01349 0.00019 0.00002 -0.00011 -0.00009 -0.01358 D4 -3.13697 -0.00013 0.00005 -0.00006 -0.00001 -3.13698 D5 -0.00356 0.00006 0.00000 0.00004 0.00004 -0.00352 D6 3.13999 0.00004 -0.00002 -0.00001 -0.00003 3.13996 D7 3.13840 0.00005 -0.00002 0.00015 0.00013 3.13853 D8 -0.00123 0.00002 -0.00005 0.00011 0.00006 -0.00117 D9 0.12566 -0.00099 0.00000 0.00000 0.00000 0.12566 D10 -3.03335 -0.00068 -0.00002 -0.00005 -0.00007 -3.03342 D11 -0.00325 0.00014 -0.00002 -0.00008 -0.00010 -0.00335 D12 3.13875 0.00012 -0.00003 0.00005 0.00002 3.13877 D13 -3.12830 -0.00015 0.00000 -0.00003 -0.00003 -3.12834 D14 0.01370 -0.00017 -0.00001 0.00009 0.00009 0.01378 D15 3.07690 0.00000 0.00002 -0.00013 -0.00011 3.07679 D16 -1.13480 0.00000 0.00004 -0.00013 -0.00009 -1.13489 D17 1.00111 0.00000 0.00005 -0.00009 -0.00004 1.00108 D18 0.00032 0.00002 -0.00003 -0.00011 -0.00014 0.00018 D19 -3.14143 -0.00001 -0.00002 0.00005 0.00003 -3.14140 D20 3.13993 0.00005 -0.00001 -0.00007 -0.00007 3.13986 D21 -0.00182 0.00001 0.00000 0.00010 0.00010 -0.00172 D22 0.00148 -0.00003 0.00003 0.00009 0.00012 0.00160 D23 -3.14157 -0.00005 0.00003 -0.00005 -0.00002 -3.14159 D24 -3.13995 0.00001 0.00003 -0.00007 -0.00004 -3.14000 D25 0.00018 -0.00001 0.00002 -0.00021 -0.00019 -0.00001 D26 -0.00002 -0.00005 -0.00001 0.00000 0.00000 -0.00002 D27 3.14116 -0.00004 0.00000 -0.00012 -0.00013 3.14103 D28 -3.14016 -0.00004 0.00000 0.00014 0.00014 -3.14002 D29 0.00101 -0.00002 0.00001 0.00001 0.00002 0.00103 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000206 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-4.455950D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3997 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3989 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0842 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3671 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4029 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4177 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0917 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0984 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0982 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3927 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0871 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3995 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0861 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3901 -DE/DX = 0.0 ! ! R15 R(7,10) 1.087 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0857 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.4401 -DE/DX = 0.0 ! ! A2 A(2,1,13) 120.9802 -DE/DX = 0.0 ! ! A3 A(5,1,13) 119.5796 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.5794 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8424 -DE/DX = 0.0 ! ! A6 A(3,2,8) 115.5707 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.2001 -DE/DX = 0.0 ! ! A8 A(3,4,14) 105.9641 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.7345 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.5721 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.0783 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.3559 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.0537 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.9585 -DE/DX = 0.0 ! ! A15 A(1,5,12) 118.978 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0635 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.1844 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.4161 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.3995 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.5601 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0858 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.3541 -DE/DX = 0.0 ! ! A23 A(2,8,7) 120.0139 -DE/DX = 0.0 ! ! A24 A(2,8,9) 118.4387 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.5474 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 179.2483 -DE/DX = 0.0002 ! ! D2 D(5,1,2,8) 0.2864 -DE/DX = -0.0001 ! ! D3 D(13,1,2,3) -0.773 -DE/DX = 0.0002 ! ! D4 D(13,1,2,8) -179.7349 -DE/DX = -0.0001 ! ! D5 D(2,1,5,6) -0.204 -DE/DX = 0.0001 ! ! D6 D(2,1,5,12) 179.9083 -DE/DX = 0.0 ! ! D7 D(13,1,5,6) 179.8169 -DE/DX = 0.0 ! ! D8 D(13,1,5,12) -0.0708 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 7.2 -DE/DX = -0.001 ! ! D10 D(8,2,3,4) -173.7982 -DE/DX = -0.0007 ! ! D11 D(1,2,8,7) -0.1861 -DE/DX = 0.0001 ! ! D12 D(1,2,8,9) 179.8372 -DE/DX = 0.0001 ! ! D13 D(3,2,8,7) -179.2386 -DE/DX = -0.0001 ! ! D14 D(3,2,8,9) 0.7847 -DE/DX = -0.0002 ! ! D15 D(2,3,4,14) 176.2932 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -65.0195 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 57.3596 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) 0.0184 -DE/DX = 0.0 ! ! D19 D(1,5,6,11) -179.9906 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.9049 -DE/DX = 0.0 ! ! D21 D(12,5,6,11) -0.1041 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.0849 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) -179.9985 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) -179.9061 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.0104 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) -0.001 -DE/DX = -0.0001 ! ! D27 D(6,7,8,9) 179.975 -DE/DX = 0.0 ! ! D28 D(10,7,8,2) -179.9182 -DE/DX = 0.0 ! ! D29 D(10,7,8,9) 0.0578 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01399666 RMS(Int)= 0.00480235 Iteration 2 RMS(Cart)= 0.00023549 RMS(Int)= 0.00479985 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00479985 Iteration 1 RMS(Cart)= 0.00572648 RMS(Int)= 0.00196082 Iteration 2 RMS(Cart)= 0.00234115 RMS(Int)= 0.00218485 Iteration 3 RMS(Cart)= 0.00095656 RMS(Int)= 0.00238485 Iteration 4 RMS(Cart)= 0.00039076 RMS(Int)= 0.00247991 Iteration 5 RMS(Cart)= 0.00015962 RMS(Int)= 0.00252067 Iteration 6 RMS(Cart)= 0.00006520 RMS(Int)= 0.00253761 Iteration 7 RMS(Cart)= 0.00002663 RMS(Int)= 0.00254458 Iteration 8 RMS(Cart)= 0.00001088 RMS(Int)= 0.00254744 Iteration 9 RMS(Cart)= 0.00000444 RMS(Int)= 0.00254861 Iteration 10 RMS(Cart)= 0.00000181 RMS(Int)= 0.00254908 Iteration 11 RMS(Cart)= 0.00000074 RMS(Int)= 0.00254928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002559 -0.064891 -0.005133 2 6 0 0.001435 -0.050163 1.394597 3 8 0 1.126831 -0.115625 2.168042 4 6 0 2.385830 0.029724 1.532521 5 6 0 -1.221592 -0.021909 -0.690011 6 6 0 -2.429999 0.026595 0.000573 7 6 0 -2.416463 0.030151 1.399938 8 6 0 -1.213406 -0.009891 2.095257 9 1 0 -1.184417 -0.009157 3.180544 10 1 0 -3.351092 0.064945 1.953803 11 1 0 -3.371426 0.058943 -0.540068 12 1 0 -1.215534 -0.029869 -1.777046 13 1 0 0.924745 -0.107699 -0.565334 14 1 0 3.129240 0.013226 2.331896 15 1 0 2.588174 -0.796020 0.836851 16 1 0 2.456477 0.981639 0.989350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399813 0.000000 3 O 2.449650 1.367120 0.000000 4 C 2.842135 2.389716 1.417777 0.000000 5 C 1.398910 2.417062 3.700317 4.237430 0.000000 6 C 2.429171 2.803760 4.167636 5.053621 1.392662 7 C 2.794672 2.419238 3.628521 4.804123 2.407969 8 C 2.425039 1.402991 2.343754 3.643177 2.785306 9 H 3.398299 2.144186 2.525542 3.932449 3.870755 10 H 3.881619 3.400794 4.486680 5.752477 3.395890 11 H 3.413320 3.889862 5.253441 6.119025 2.156572 12 H 2.147606 3.397167 4.588872 4.891483 1.087081 13 H 1.084228 2.167289 2.740848 2.560205 2.151667 14 H 3.908448 3.265840 2.013230 1.091756 5.297443 15 H 2.820528 2.749291 2.090581 1.098524 4.176706 16 H 2.851505 2.693711 2.088364 1.098257 4.166001 6 7 8 9 10 6 C 0.000000 7 C 1.399434 0.000000 8 C 2.422629 1.390115 0.000000 9 H 3.415401 2.165651 1.085674 0.000000 10 H 2.159859 1.086972 2.143668 2.490957 0.000000 11 H 1.086105 2.162500 3.406865 4.316318 2.493962 12 H 2.153612 3.396919 3.872355 4.957731 4.299864 13 H 3.404790 3.878785 3.414674 4.299986 4.965747 14 H 6.028299 5.623492 4.349150 4.396401 6.491559 15 H 5.153457 5.103530 4.080881 4.510487 6.104402 16 H 5.076164 4.981914 3.959066 4.363384 5.958050 11 12 13 14 15 11 H 0.000000 12 H 2.487140 0.000000 13 H 4.299476 2.460711 0.000000 14 H 7.106963 5.980161 3.642576 0.000000 15 H 6.176058 4.678423 2.281864 1.784038 0.000000 16 H 6.095485 4.707416 2.439242 1.786859 1.789042 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0343591 1.5583964 1.2005941 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1500516884 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.82D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000014 -0.010878 -0.001871 Rot= 0.999999 -0.000014 -0.000093 0.001029 Ang= -0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.771064815 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094536 0.001527000 0.000007560 2 6 -0.000500481 -0.003350424 -0.000058330 3 8 0.000055408 0.002354165 0.000285807 4 6 0.000066157 -0.001033086 -0.000301874 5 6 0.000134817 0.000024475 -0.000037030 6 6 -0.000044242 -0.000088160 0.000067017 7 6 -0.000081931 -0.000043388 -0.000021747 8 6 0.000138006 0.000469361 -0.000004712 9 1 0.000000605 0.000043152 0.000001260 10 1 -0.000003516 -0.000002160 -0.000005509 11 1 0.000002963 0.000035153 -0.000004585 12 1 0.000005273 -0.000004946 -0.000002926 13 1 0.000060252 0.000153364 0.000012745 14 1 0.000018080 -0.000035383 -0.000024865 15 1 0.000250490 0.000034624 0.000223544 16 1 -0.000196419 -0.000083746 -0.000136356 ------------------------------------------------------------------- Cartesian Forces: Max 0.003350424 RMS 0.000663061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001820778 RMS 0.000303585 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 4 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00849 0.01772 0.02083 0.02123 0.02140 Eigenvalues --- 0.02152 0.02175 0.02201 0.02242 0.03052 Eigenvalues --- 0.10056 0.10804 0.15650 0.15971 0.16000 Eigenvalues --- 0.16000 0.16002 0.16025 0.16125 0.17963 Eigenvalues --- 0.21851 0.21993 0.22860 0.24485 0.33282 Eigenvalues --- 0.33979 0.34124 0.34671 0.35147 0.35166 Eigenvalues --- 0.35267 0.35308 0.36294 0.41751 0.42165 Eigenvalues --- 0.43408 0.45488 0.46107 0.46533 0.47562 Eigenvalues --- 0.552811000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.83391718D-05 EMin= 8.48608548D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01233426 RMS(Int)= 0.00016103 Iteration 2 RMS(Cart)= 0.00017299 RMS(Int)= 0.00000376 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000376 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64526 -0.00008 0.00000 -0.00004 -0.00004 2.64522 R2 2.64356 -0.00007 0.00000 -0.00025 -0.00025 2.64330 R3 2.04889 0.00004 0.00000 0.00010 0.00010 2.04899 R4 2.58348 0.00012 0.00000 0.00034 0.00034 2.58382 R5 2.65127 -0.00008 0.00000 -0.00039 -0.00039 2.65088 R6 2.67921 0.00013 0.00000 0.00040 0.00040 2.67961 R7 2.06312 -0.00001 0.00000 0.00000 0.00000 2.06312 R8 2.07591 -0.00012 0.00000 0.00013 0.00013 2.07604 R9 2.07541 -0.00002 0.00000 -0.00049 -0.00049 2.07492 R10 2.63175 0.00011 0.00000 0.00033 0.00033 2.63208 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.64455 0.00001 0.00000 -0.00008 -0.00008 2.64447 R13 2.05244 0.00000 0.00000 0.00001 0.00001 2.05245 R14 2.62694 0.00006 0.00000 0.00027 0.00027 2.62721 R15 2.05408 0.00000 0.00000 0.00000 0.00000 2.05408 R16 2.05163 0.00000 0.00000 -0.00001 -0.00001 2.05161 A1 2.08485 -0.00002 0.00000 -0.00011 -0.00011 2.08474 A2 2.11137 -0.00003 0.00000 -0.00046 -0.00046 2.11091 A3 2.08696 0.00005 0.00000 0.00057 0.00057 2.08753 A4 2.17433 -0.00020 0.00000 -0.00104 -0.00106 2.17328 A5 2.09117 0.00012 0.00000 0.00059 0.00057 2.09174 A6 2.01710 0.00011 0.00000 0.00079 0.00078 2.01787 A7 2.06291 -0.00011 0.00000 -0.00055 -0.00055 2.06236 A8 1.84930 0.00002 0.00000 0.00000 0.00000 1.84930 A9 1.95021 0.00027 0.00000 0.00106 0.00106 1.95126 A10 1.94731 -0.00020 0.00000 -0.00068 -0.00068 1.94663 A11 1.90381 -0.00022 0.00000 -0.00132 -0.00132 1.90250 A12 1.90860 0.00014 0.00000 0.00090 0.00090 1.90950 A13 1.90336 -0.00002 0.00000 0.00002 0.00002 1.90339 A14 2.11113 -0.00003 0.00000 -0.00024 -0.00024 2.11089 A15 2.07656 0.00001 0.00000 0.00024 0.00024 2.07681 A16 2.09548 0.00002 0.00000 0.00000 0.00000 2.09549 A17 2.08007 0.00002 0.00000 0.00026 0.00026 2.08033 A18 2.10170 -0.00001 0.00000 -0.00016 -0.00016 2.10154 A19 2.10141 -0.00001 0.00000 -0.00010 -0.00010 2.10131 A20 2.10419 -0.00004 0.00000 -0.00008 -0.00008 2.10411 A21 2.09588 0.00002 0.00000 0.00002 0.00002 2.09590 A22 2.08311 0.00002 0.00000 0.00005 0.00005 2.08316 A23 2.09487 -0.00004 0.00000 -0.00034 -0.00034 2.09453 A24 2.06704 0.00002 0.00000 0.00024 0.00024 2.06728 A25 2.12128 0.00002 0.00000 0.00009 0.00009 2.12137 D1 3.11737 0.00044 0.00000 0.00480 0.00479 3.12216 D2 0.01418 -0.00042 0.00000 -0.00642 -0.00642 0.00776 D3 -0.02571 0.00043 0.00000 0.00511 0.00511 -0.02060 D4 -3.12891 -0.00044 0.00000 -0.00610 -0.00610 -3.13501 D5 -0.00726 0.00015 0.00000 0.00220 0.00220 -0.00505 D6 3.13754 0.00009 0.00000 0.00165 0.00165 3.13919 D7 3.13581 0.00016 0.00000 0.00189 0.00189 3.13770 D8 -0.00258 0.00010 0.00000 0.00134 0.00133 -0.00124 D9 0.18849 -0.00182 0.00000 0.00000 0.00000 0.18850 D10 -2.99003 -0.00099 0.00000 0.01078 0.01078 -2.97925 D11 -0.01236 0.00044 0.00000 0.00710 0.00710 -0.00526 D12 3.13114 0.00036 0.00000 0.00647 0.00648 3.13761 D13 -3.11891 -0.00034 0.00000 -0.00310 -0.00310 -3.12201 D14 0.02459 -0.00042 0.00000 -0.00372 -0.00373 0.02087 D15 3.07679 -0.00022 0.00000 -0.03109 -0.03109 3.04569 D16 -1.13490 -0.00032 0.00000 -0.03210 -0.03210 -1.16701 D17 1.00109 -0.00030 0.00000 -0.03180 -0.03180 0.96929 D18 -0.00160 0.00011 0.00000 0.00138 0.00138 -0.00023 D19 -3.14074 -0.00004 0.00000 -0.00034 -0.00034 -3.14108 D20 3.13675 0.00017 0.00000 0.00194 0.00194 3.13869 D21 -0.00239 0.00002 0.00000 0.00022 0.00022 -0.00217 D22 0.00352 -0.00010 0.00000 -0.00072 -0.00072 0.00280 D23 -3.13864 -0.00016 0.00000 -0.00313 -0.00313 3.14142 D24 -3.14052 0.00005 0.00000 0.00100 0.00100 -3.13952 D25 0.00050 -0.00001 0.00000 -0.00141 -0.00141 -0.00091 D26 0.00345 -0.00018 0.00000 -0.00352 -0.00352 -0.00006 D27 -3.14010 -0.00010 0.00000 -0.00287 -0.00287 3.14021 D28 -3.13757 -0.00012 0.00000 -0.00113 -0.00113 -3.13870 D29 0.00206 -0.00004 0.00000 -0.00048 -0.00048 0.00157 Item Value Threshold Converged? Maximum Force 0.000323 0.000450 YES RMS Force 0.000111 0.000300 YES Maximum Displacement 0.055529 0.001800 NO RMS Displacement 0.012338 0.001200 NO Predicted change in Energy=-1.923624D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002339 -0.066206 -0.004720 2 6 0 0.000925 -0.059724 1.395052 3 8 0 1.127151 -0.125515 2.167575 4 6 0 2.385051 0.028537 1.531457 5 6 0 -1.220924 -0.018008 -0.689775 6 6 0 -2.429457 0.030230 0.000966 7 6 0 -2.416358 0.029880 1.400296 8 6 0 -1.213426 -0.014606 2.095852 9 1 0 -1.184493 -0.014289 3.181133 10 1 0 -3.350987 0.067353 1.953984 11 1 0 -3.370663 0.066976 -0.539786 12 1 0 -1.214745 -0.021122 -1.776831 13 1 0 0.925510 -0.106923 -0.564278 14 1 0 3.126745 0.042610 2.332472 15 1 0 2.605201 -0.808386 0.854703 16 1 0 2.439054 0.969196 0.967680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399791 0.000000 3 O 2.449108 1.367299 0.000000 4 C 2.840501 2.389656 1.417988 0.000000 5 C 1.398776 2.416849 3.699928 4.235457 0.000000 6 C 2.429039 2.803270 4.167483 5.051920 1.392839 7 C 2.794778 2.418948 3.628955 4.803200 2.408267 8 C 2.425241 1.402784 2.344301 3.642724 2.785639 9 H 3.398507 2.144147 2.526533 3.932545 3.871082 10 H 3.881727 3.400569 4.487376 5.751710 3.396162 11 H 3.413157 3.889377 5.253302 6.117170 2.156640 12 H 2.147635 3.397085 4.588433 4.889353 1.087078 13 H 1.084281 2.167039 2.739347 2.557482 2.151938 14 H 3.907106 3.264962 2.013413 1.091757 5.295270 15 H 2.844064 2.763100 2.091549 1.098591 4.201112 16 H 2.824539 2.680634 2.087877 1.097998 4.137290 6 7 8 9 10 6 C 0.000000 7 C 1.399391 0.000000 8 C 2.422661 1.390259 0.000000 9 H 3.415463 2.165831 1.085668 0.000000 10 H 2.159833 1.086972 2.143831 2.491236 0.000000 11 H 1.086108 2.162404 3.406891 4.316385 2.493848 12 H 2.153769 3.397147 3.872688 4.958062 4.300040 13 H 3.405013 3.878961 3.414653 4.299860 4.965928 14 H 6.025567 5.620952 4.346993 4.394342 6.488827 15 H 5.174932 5.120196 4.092975 4.517150 6.119764 16 H 5.051593 4.964322 3.947309 4.358522 5.942280 11 12 13 14 15 11 H 0.000000 12 H 2.487172 0.000000 13 H 4.299761 2.461369 0.000000 14 H 7.103997 5.978208 3.641285 0.000000 15 H 6.198532 4.704970 2.308012 1.783257 0.000000 16 H 6.069536 4.675823 2.407435 1.787215 1.788900 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0320694 1.5589913 1.2009735 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1612241175 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.82D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000007 -0.000124 0.000157 Rot= 0.999999 -0.001063 -0.000032 0.000261 Ang= -0.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.771084219 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075053 0.001157364 0.000018864 2 6 -0.000119697 -0.002325344 -0.000074921 3 8 -0.000031255 0.002177683 0.000193876 4 6 0.000073758 -0.001090594 -0.000124943 5 6 -0.000005620 0.000021071 0.000002216 6 6 -0.000000016 -0.000071125 -0.000011656 7 6 0.000005114 0.000049055 0.000002710 8 6 -0.000001929 0.000033341 -0.000012228 9 1 -0.000000258 -0.000017593 0.000000449 10 1 -0.000001183 -0.000021205 -0.000006832 11 1 0.000002050 0.000013015 -0.000004665 12 1 0.000003543 0.000004046 -0.000001166 13 1 0.000012662 -0.000015584 0.000005429 14 1 0.000030465 -0.000001574 0.000000143 15 1 -0.000037280 0.000044389 0.000049380 16 1 -0.000005408 0.000043056 -0.000036656 ------------------------------------------------------------------- Cartesian Forces: Max 0.002325344 RMS 0.000516090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001465957 RMS 0.000228445 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 4 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.94D-05 DEPred=-1.92D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.86D-02 DXNew= 5.0454D-01 1.7572D-01 Trust test= 1.01D+00 RLast= 5.86D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00839 0.01796 0.02082 0.02123 0.02140 Eigenvalues --- 0.02152 0.02175 0.02179 0.02254 0.03029 Eigenvalues --- 0.10064 0.10785 0.15650 0.15972 0.15998 Eigenvalues --- 0.16000 0.16001 0.16024 0.16108 0.18072 Eigenvalues --- 0.21852 0.21994 0.22865 0.24476 0.33296 Eigenvalues --- 0.33975 0.34096 0.34672 0.35147 0.35166 Eigenvalues --- 0.35267 0.35308 0.36280 0.41749 0.42149 Eigenvalues --- 0.43407 0.45482 0.46111 0.46529 0.47554 Eigenvalues --- 0.552841000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.59522248D-07 EMin= 8.38969427D-03 Quartic linear search produced a step of 0.01159. Iteration 1 RMS(Cart)= 0.00026716 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64522 -0.00003 0.00000 -0.00004 -0.00004 2.64518 R2 2.64330 0.00000 0.00000 0.00001 0.00001 2.64331 R3 2.04899 0.00001 0.00000 0.00001 0.00001 2.04901 R4 2.58382 0.00001 0.00000 0.00003 0.00003 2.58385 R5 2.65088 -0.00001 0.00000 -0.00002 -0.00003 2.65085 R6 2.67961 0.00000 0.00000 0.00002 0.00002 2.67963 R7 2.06312 0.00002 0.00000 0.00005 0.00005 2.06317 R8 2.07604 -0.00007 0.00000 -0.00019 -0.00019 2.07585 R9 2.07492 0.00006 -0.00001 0.00016 0.00015 2.07507 R10 2.63208 0.00000 0.00000 -0.00001 -0.00001 2.63208 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.64447 0.00001 0.00000 0.00001 0.00000 2.64447 R13 2.05245 0.00000 0.00000 0.00000 0.00000 2.05245 R14 2.62721 0.00000 0.00000 0.00000 0.00000 2.62721 R15 2.05408 0.00000 0.00000 -0.00001 -0.00001 2.05407 R16 2.05161 0.00000 0.00000 0.00001 0.00001 2.05162 A1 2.08474 0.00000 0.00000 0.00001 0.00001 2.08475 A2 2.11091 -0.00001 -0.00001 -0.00005 -0.00006 2.11086 A3 2.08753 0.00001 0.00001 0.00004 0.00005 2.08758 A4 2.17328 -0.00003 -0.00001 -0.00007 -0.00008 2.17320 A5 2.09174 0.00002 0.00001 0.00000 0.00001 2.09175 A6 2.01787 0.00002 0.00001 0.00007 0.00008 2.01795 A7 2.06236 -0.00001 -0.00001 0.00003 0.00002 2.06238 A8 1.84930 0.00006 0.00000 0.00036 0.00036 1.84966 A9 1.95126 -0.00005 0.00001 -0.00032 -0.00031 1.95096 A10 1.94663 0.00000 -0.00001 -0.00005 -0.00005 1.94657 A11 1.90250 0.00000 -0.00002 0.00003 0.00001 1.90251 A12 1.90950 0.00000 0.00001 0.00006 0.00007 1.90958 A13 1.90339 0.00000 0.00000 -0.00006 -0.00006 1.90332 A14 2.11089 0.00000 0.00000 0.00000 0.00000 2.11089 A15 2.07681 0.00000 0.00000 0.00001 0.00001 2.07682 A16 2.09549 0.00000 0.00000 -0.00001 -0.00001 2.09548 A17 2.08033 0.00000 0.00000 -0.00002 -0.00001 2.08032 A18 2.10154 0.00000 0.00000 0.00001 0.00001 2.10155 A19 2.10131 0.00000 0.00000 0.00001 0.00001 2.10132 A20 2.10411 0.00000 0.00000 0.00001 0.00001 2.10412 A21 2.09590 0.00000 0.00000 -0.00001 -0.00001 2.09589 A22 2.08316 0.00000 0.00000 0.00001 0.00001 2.08317 A23 2.09453 -0.00001 0.00000 0.00000 -0.00001 2.09452 A24 2.06728 0.00000 0.00000 -0.00002 -0.00001 2.06727 A25 2.12137 0.00001 0.00000 0.00002 0.00002 2.12139 D1 3.12216 0.00026 0.00006 -0.00016 -0.00011 3.12206 D2 0.00776 -0.00022 -0.00007 -0.00023 -0.00030 0.00746 D3 -0.02060 0.00029 0.00006 0.00035 0.00041 -0.02019 D4 -3.13501 -0.00019 -0.00007 0.00029 0.00022 -3.13479 D5 -0.00505 0.00008 0.00003 -0.00022 -0.00019 -0.00525 D6 3.13919 0.00006 0.00002 0.00002 0.00004 3.13923 D7 3.13770 0.00005 0.00002 -0.00072 -0.00070 3.13700 D8 -0.00124 0.00003 0.00002 -0.00048 -0.00047 -0.00171 D9 0.18850 -0.00147 0.00000 0.00000 0.00000 0.18850 D10 -2.97925 -0.00101 0.00012 0.00006 0.00019 -2.97907 D11 -0.00526 0.00022 0.00008 0.00030 0.00038 -0.00488 D12 3.13761 0.00017 0.00008 -0.00031 -0.00024 3.13738 D13 -3.12201 -0.00022 -0.00004 0.00024 0.00020 -3.12181 D14 0.02087 -0.00026 -0.00004 -0.00037 -0.00041 0.02046 D15 3.04569 0.00001 -0.00036 -0.00011 -0.00047 3.04522 D16 -1.16701 0.00001 -0.00037 -0.00004 -0.00041 -1.16742 D17 0.96929 -0.00003 -0.00037 -0.00039 -0.00075 0.96854 D18 -0.00023 0.00006 0.00002 0.00058 0.00060 0.00037 D19 -3.14108 -0.00002 0.00000 -0.00007 -0.00007 -3.14115 D20 3.13869 0.00008 0.00002 0.00034 0.00036 3.13905 D21 -0.00217 0.00001 0.00000 -0.00031 -0.00031 -0.00248 D22 0.00280 -0.00006 -0.00001 -0.00051 -0.00052 0.00228 D23 3.14142 -0.00007 -0.00004 0.00017 0.00014 3.14155 D24 -3.13952 0.00001 0.00001 0.00014 0.00015 -3.13937 D25 -0.00091 0.00001 -0.00002 0.00082 0.00081 -0.00010 D26 -0.00006 -0.00008 -0.00004 0.00007 0.00003 -0.00003 D27 3.14021 -0.00003 -0.00003 0.00070 0.00067 3.14088 D28 -3.13870 -0.00007 -0.00001 -0.00060 -0.00062 -3.13931 D29 0.00157 -0.00002 -0.00001 0.00002 0.00002 0.00159 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000957 0.001800 YES RMS Displacement 0.000267 0.001200 YES Predicted change in Energy=-8.252739D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3998 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3988 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0843 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3673 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4028 -DE/DX = 0.0 ! ! R6 R(3,4) 1.418 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0918 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0986 -DE/DX = -0.0001 ! ! R9 R(4,16) 1.098 -DE/DX = 0.0001 ! ! R10 R(5,6) 1.3928 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0871 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3994 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0861 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3903 -DE/DX = 0.0 ! ! R15 R(7,10) 1.087 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0857 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.447 -DE/DX = 0.0 ! ! A2 A(2,1,13) 120.9463 -DE/DX = 0.0 ! ! A3 A(5,1,13) 119.6066 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.5197 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.848 -DE/DX = 0.0 ! ! A6 A(3,2,8) 115.6155 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.1645 -DE/DX = 0.0 ! ! A8 A(3,4,14) 105.9573 -DE/DX = 0.0001 ! ! A9 A(3,4,15) 111.7992 -DE/DX = -0.0001 ! ! A10 A(3,4,16) 111.5335 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.0051 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.4063 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.056 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.945 -DE/DX = 0.0 ! ! A15 A(1,5,12) 118.9923 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0625 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.1941 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.4095 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.3963 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.5568 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0865 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.3565 -DE/DX = 0.0 ! ! A23 A(2,8,7) 120.0077 -DE/DX = 0.0 ! ! A24 A(2,8,9) 118.4466 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.5457 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 178.8869 -DE/DX = 0.0003 ! ! D2 D(5,1,2,8) 0.4449 -DE/DX = -0.0002 ! ! D3 D(13,1,2,3) -1.1806 -DE/DX = 0.0003 ! ! D4 D(13,1,2,8) -179.6226 -DE/DX = -0.0002 ! ! D5 D(2,1,5,6) -0.2896 -DE/DX = 0.0001 ! ! D6 D(2,1,5,12) 179.8623 -DE/DX = 0.0001 ! ! D7 D(13,1,5,6) 179.777 -DE/DX = 0.0 ! ! D8 D(13,1,5,12) -0.0712 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 10.8 -DE/DX = -0.0015 ! ! D10 D(8,2,3,4) -170.6986 -DE/DX = -0.001 ! ! D11 D(1,2,8,7) -0.3015 -DE/DX = 0.0002 ! ! D12 D(1,2,8,9) 179.7721 -DE/DX = 0.0002 ! ! D13 D(3,2,8,7) -178.8779 -DE/DX = -0.0002 ! ! D14 D(3,2,8,9) 1.1956 -DE/DX = -0.0003 ! ! D15 D(2,3,4,14) 174.5054 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -66.8646 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 55.5362 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) -0.0129 -DE/DX = 0.0001 ! ! D19 D(1,5,6,11) -179.9708 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.8336 -DE/DX = 0.0001 ! ! D21 D(12,5,6,11) -0.1243 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.1606 -DE/DX = -0.0001 ! ! D23 D(5,6,7,10) 179.9899 -DE/DX = -0.0001 ! ! D24 D(11,6,7,8) -179.8815 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.0522 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) -0.0035 -DE/DX = -0.0001 ! ! D27 D(6,7,8,9) 179.9206 -DE/DX = 0.0 ! ! D28 D(10,7,8,2) -179.834 -DE/DX = -0.0001 ! ! D29 D(10,7,8,9) 0.0901 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01403186 RMS(Int)= 0.00480240 Iteration 2 RMS(Cart)= 0.00023463 RMS(Int)= 0.00479990 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00479990 Iteration 1 RMS(Cart)= 0.00574374 RMS(Int)= 0.00196086 Iteration 2 RMS(Cart)= 0.00234868 RMS(Int)= 0.00218489 Iteration 3 RMS(Cart)= 0.00095972 RMS(Int)= 0.00238489 Iteration 4 RMS(Cart)= 0.00039206 RMS(Int)= 0.00247996 Iteration 5 RMS(Cart)= 0.00016015 RMS(Int)= 0.00252072 Iteration 6 RMS(Cart)= 0.00006542 RMS(Int)= 0.00253767 Iteration 7 RMS(Cart)= 0.00002672 RMS(Int)= 0.00254464 Iteration 8 RMS(Cart)= 0.00001091 RMS(Int)= 0.00254749 Iteration 9 RMS(Cart)= 0.00000446 RMS(Int)= 0.00254866 Iteration 10 RMS(Cart)= 0.00000182 RMS(Int)= 0.00254914 Iteration 11 RMS(Cart)= 0.00000074 RMS(Int)= 0.00254933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004183 -0.086790 -0.008351 2 6 0 0.002272 -0.069866 1.391378 3 8 0 1.128310 -0.157040 2.162105 4 6 0 2.385137 0.039166 1.535415 5 6 0 -1.223354 -0.027955 -0.691543 6 6 0 -2.430035 0.036435 0.000972 7 6 0 -2.414422 0.040211 1.400201 8 6 0 -1.210782 -0.014451 2.093806 9 1 0 -1.180197 -0.013636 3.179045 10 1 0 -3.347714 0.087336 1.955408 11 1 0 -3.371772 0.080803 -0.538287 12 1 0 -1.219170 -0.037053 -1.778576 13 1 0 0.921973 -0.143243 -0.569373 14 1 0 3.125948 0.026730 2.337341 15 1 0 2.615415 -0.764841 0.823095 16 1 0 2.428815 1.004194 1.013145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399846 0.000000 3 O 2.449154 1.367327 0.000000 4 C 2.847443 2.389703 1.418045 0.000000 5 C 1.398782 2.417121 3.700040 4.240879 0.000000 6 C 2.428998 2.803684 4.167703 5.053752 1.392769 7 C 2.794530 2.419216 3.629099 4.801464 2.408046 8 C 2.424908 1.402846 2.344429 3.639410 2.785410 9 H 3.398213 2.144096 2.526646 3.926311 3.870856 10 H 3.881477 3.400772 4.487453 5.748417 3.395960 11 H 3.413148 3.889792 5.253516 6.119149 2.156622 12 H 2.147642 3.397294 4.588467 4.896874 1.087079 13 H 1.084296 2.166975 2.739295 2.569874 2.151893 14 H 3.913167 3.265200 2.013712 1.091806 5.300335 15 H 2.830786 2.763051 2.091375 1.098570 4.192049 16 H 2.855377 2.680443 2.088033 1.098158 4.160484 6 7 8 9 10 6 C 0.000000 7 C 1.399321 0.000000 8 C 2.422627 1.390261 0.000000 9 H 3.415370 2.165756 1.085670 0.000000 10 H 2.159755 1.086972 2.143827 2.491107 0.000000 11 H 1.086111 2.162383 3.406885 4.316304 2.493819 12 H 2.153692 3.396943 3.872457 4.957830 4.299861 13 H 3.404929 3.878713 3.414346 4.299600 4.965673 14 H 6.027244 5.619085 4.343758 4.387822 6.485202 15 H 5.174408 5.126443 4.100923 4.530063 6.129212 16 H 5.056627 4.953384 3.930919 4.330365 5.924252 11 12 13 14 15 11 H 0.000000 12 H 2.487148 0.000000 13 H 4.299699 2.461289 0.000000 14 H 7.105810 5.985390 3.651764 0.000000 15 H 6.197974 4.690672 2.278837 1.783303 0.000000 16 H 6.075064 4.710169 2.468105 1.787436 1.788973 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0318484 1.5575252 1.2011302 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1242841196 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.82D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000054 -0.010692 -0.002596 Rot= 0.999999 -0.000010 -0.000127 0.001029 Ang= -0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.770886678 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000163398 0.001873532 0.000020344 2 6 -0.000695675 -0.004064115 -0.000107967 3 8 0.000060348 0.002997637 0.000489057 4 6 0.000097098 -0.001323582 -0.000468973 5 6 0.000170419 0.000021611 -0.000052031 6 6 -0.000054123 -0.000082034 0.000083454 7 6 -0.000106648 -0.000041208 -0.000019024 8 6 0.000173579 0.000473219 -0.000009757 9 1 0.000003804 0.000043565 0.000002274 10 1 -0.000005626 -0.000005580 -0.000006470 11 1 0.000003218 0.000036765 -0.000003927 12 1 0.000007158 -0.000006329 -0.000004208 13 1 0.000089930 0.000142182 0.000013319 14 1 0.000019809 -0.000032330 -0.000026435 15 1 0.000243237 0.000048142 0.000212952 16 1 -0.000169923 -0.000081475 -0.000122607 ------------------------------------------------------------------- Cartesian Forces: Max 0.004064115 RMS 0.000819905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002246814 RMS 0.000368420 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 5 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00839 0.01796 0.02082 0.02123 0.02140 Eigenvalues --- 0.02152 0.02175 0.02179 0.02254 0.03030 Eigenvalues --- 0.10066 0.10784 0.15650 0.15972 0.15998 Eigenvalues --- 0.16000 0.16001 0.16024 0.16108 0.18072 Eigenvalues --- 0.21850 0.21994 0.22859 0.24466 0.33293 Eigenvalues --- 0.33975 0.34096 0.34672 0.35147 0.35166 Eigenvalues --- 0.35267 0.35308 0.36279 0.41748 0.42149 Eigenvalues --- 0.43406 0.45482 0.46110 0.46529 0.47553 Eigenvalues --- 0.552821000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.57458653D-05 EMin= 8.38925656D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01156406 RMS(Int)= 0.00013950 Iteration 2 RMS(Cart)= 0.00015101 RMS(Int)= 0.00000433 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000433 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64533 -0.00011 0.00000 -0.00013 -0.00012 2.64520 R2 2.64331 -0.00009 0.00000 -0.00029 -0.00029 2.64302 R3 2.04902 0.00006 0.00000 0.00016 0.00016 2.04919 R4 2.58387 0.00014 0.00000 0.00044 0.00044 2.58431 R5 2.65099 -0.00011 0.00000 -0.00048 -0.00048 2.65052 R6 2.67972 0.00017 0.00000 0.00053 0.00053 2.68024 R7 2.06322 -0.00001 0.00000 0.00004 0.00004 2.06326 R8 2.07600 -0.00012 0.00000 -0.00009 -0.00009 2.07591 R9 2.07522 -0.00002 0.00000 -0.00033 -0.00033 2.07489 R10 2.63195 0.00014 0.00000 0.00040 0.00040 2.63235 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.64433 0.00002 0.00000 -0.00006 -0.00006 2.64427 R13 2.05245 0.00000 0.00000 0.00001 0.00001 2.05246 R14 2.62721 0.00007 0.00000 0.00030 0.00030 2.62752 R15 2.05408 0.00000 0.00000 0.00000 0.00000 2.05408 R16 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 A1 2.08505 -0.00003 0.00000 -0.00013 -0.00013 2.08492 A2 2.11070 -0.00004 0.00000 -0.00055 -0.00055 2.11015 A3 2.08743 0.00007 0.00000 0.00068 0.00068 2.08811 A4 2.17324 -0.00030 0.00000 -0.00133 -0.00135 2.17189 A5 2.09112 0.00017 0.00000 0.00071 0.00069 2.09182 A6 2.01794 0.00017 0.00000 0.00106 0.00105 2.01899 A7 2.06232 -0.00020 0.00000 -0.00074 -0.00074 2.06159 A8 1.84959 0.00002 0.00000 0.00026 0.00026 1.84986 A9 1.95096 0.00027 0.00000 0.00087 0.00087 1.95184 A10 1.94660 -0.00018 0.00000 -0.00062 -0.00062 1.94598 A11 1.90253 -0.00022 0.00000 -0.00131 -0.00131 1.90122 A12 1.90958 0.00012 0.00000 0.00084 0.00084 1.91042 A13 1.90332 -0.00003 0.00000 -0.00005 -0.00005 1.90328 A14 2.11091 -0.00004 0.00000 -0.00028 -0.00028 2.11063 A15 2.07681 0.00002 0.00000 0.00027 0.00027 2.07708 A16 2.09546 0.00002 0.00000 0.00002 0.00002 2.09548 A17 2.08019 0.00004 0.00000 0.00030 0.00029 2.08048 A18 2.10161 -0.00002 0.00000 -0.00017 -0.00017 2.10145 A19 2.10138 -0.00002 0.00000 -0.00012 -0.00012 2.10126 A20 2.10415 -0.00006 0.00000 -0.00011 -0.00012 2.10403 A21 2.09588 0.00002 0.00000 0.00003 0.00003 2.09591 A22 2.08315 0.00003 0.00000 0.00008 0.00008 2.08324 A23 2.09483 -0.00006 0.00000 -0.00038 -0.00038 2.09445 A24 2.06711 0.00003 0.00000 0.00024 0.00024 2.06735 A25 2.12124 0.00004 0.00000 0.00014 0.00014 2.12138 D1 3.11096 0.00053 0.00000 0.00501 0.00500 3.11597 D2 0.01656 -0.00049 0.00000 -0.00680 -0.00680 0.00976 D3 -0.03232 0.00053 0.00000 0.00582 0.00582 -0.02650 D4 -3.12672 -0.00049 0.00000 -0.00599 -0.00599 -3.13271 D5 -0.00898 0.00018 0.00000 0.00214 0.00214 -0.00684 D6 3.13681 0.00011 0.00000 0.00176 0.00176 3.13857 D7 3.13428 0.00018 0.00000 0.00134 0.00134 3.13562 D8 -0.00311 0.00011 0.00000 0.00096 0.00096 -0.00215 D9 0.25133 -0.00225 0.00000 0.00000 0.00000 0.25133 D10 -2.93567 -0.00127 0.00000 0.01136 0.01136 -2.92432 D11 -0.01389 0.00050 0.00000 0.00754 0.00755 -0.00635 D12 3.12974 0.00042 0.00000 0.00638 0.00638 3.13613 D13 -3.11237 -0.00041 0.00000 -0.00319 -0.00320 -3.11556 D14 0.03127 -0.00050 0.00000 -0.00435 -0.00436 0.02691 D15 3.04522 -0.00020 0.00000 -0.02894 -0.02894 3.01628 D16 -1.16743 -0.00030 0.00000 -0.02989 -0.02989 -1.19732 D17 0.96855 -0.00027 0.00000 -0.02977 -0.02977 0.93879 D18 -0.00141 0.00012 0.00000 0.00182 0.00182 0.00041 D19 -3.14050 -0.00004 0.00000 -0.00052 -0.00052 -3.14102 D20 3.13594 0.00019 0.00000 0.00221 0.00221 3.13815 D21 -0.00315 0.00002 0.00000 -0.00013 -0.00014 -0.00328 D22 0.00420 -0.00011 0.00000 -0.00111 -0.00111 0.00309 D23 -3.13868 -0.00017 0.00000 -0.00295 -0.00295 3.14155 D24 -3.13990 0.00006 0.00000 0.00124 0.00124 -3.13866 D25 0.00040 -0.00001 0.00000 -0.00060 -0.00060 -0.00020 D26 0.00345 -0.00020 0.00000 -0.00358 -0.00358 -0.00013 D27 -3.14025 -0.00011 0.00000 -0.00237 -0.00238 3.14056 D28 -3.13686 -0.00014 0.00000 -0.00175 -0.00175 -3.13861 D29 0.00262 -0.00005 0.00000 -0.00054 -0.00055 0.00207 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000118 0.000300 YES Maximum Displacement 0.051995 0.001800 NO RMS Displacement 0.011568 0.001200 NO Predicted change in Energy=-1.792969D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003870 -0.088372 -0.007764 2 6 0 0.001625 -0.079596 1.391977 3 8 0 1.128741 -0.166871 2.161532 4 6 0 2.384094 0.038276 1.534121 5 6 0 -1.222461 -0.024344 -0.691210 6 6 0 -2.429323 0.039775 0.001442 7 6 0 -2.414260 0.040209 1.400647 8 6 0 -1.210803 -0.018806 2.094537 9 1 0 -1.180260 -0.018443 3.179776 10 1 0 -3.347557 0.089849 1.955623 11 1 0 -3.370752 0.088696 -0.537969 12 1 0 -1.218054 -0.028772 -1.778270 13 1 0 0.922959 -0.143262 -0.567995 14 1 0 3.122950 0.054244 2.337816 15 1 0 2.631209 -0.775600 0.838927 16 1 0 2.412006 0.993019 0.992591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399780 0.000000 3 O 2.448431 1.367560 0.000000 4 C 2.845316 2.389614 1.418324 0.000000 5 C 1.398628 2.416839 3.699540 4.238309 0.000000 6 C 2.428853 2.803096 4.167554 5.051543 1.392980 7 C 2.794662 2.418870 3.629695 4.800211 2.408406 8 C 2.425118 1.402593 2.345182 3.638765 2.785776 9 H 3.398411 2.144019 2.527912 3.926324 3.871221 10 H 3.881609 3.400504 4.488379 5.747360 3.396291 11 H 3.412969 3.889208 5.253385 6.116727 2.156713 12 H 2.147670 3.397156 4.587871 4.894068 1.087078 13 H 1.084382 2.166657 2.737375 2.566469 2.152243 14 H 3.911405 3.264229 2.014159 1.091828 5.297525 15 H 2.851808 2.775787 2.092186 1.098524 4.213843 16 H 2.829590 2.668323 2.087711 1.097983 4.132743 6 7 8 9 10 6 C 0.000000 7 C 1.399286 0.000000 8 C 2.422657 1.390422 0.000000 9 H 3.415458 2.165986 1.085669 0.000000 10 H 2.159742 1.086970 2.144019 2.491477 0.000000 11 H 1.086115 2.162281 3.406908 4.316406 2.493700 12 H 2.153891 3.397232 3.872826 4.958201 4.300094 13 H 3.405225 3.878949 3.414309 4.299407 4.965913 14 H 6.023835 5.615975 4.341191 4.385407 6.481882 15 H 5.193765 5.141773 4.112219 4.536535 6.143423 16 H 5.032844 4.936315 3.919544 4.325646 5.908952 11 12 13 14 15 11 H 0.000000 12 H 2.487218 0.000000 13 H 4.300077 2.462075 0.000000 14 H 7.102076 5.982756 3.650028 0.000000 15 H 6.218230 4.714266 2.301608 1.782447 0.000000 16 H 6.049852 4.679644 2.437996 1.787839 1.788764 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0289229 1.5582882 1.2016393 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1392968265 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.82D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000045 -0.000383 0.000227 Rot= 0.999999 -0.000997 -0.000037 0.000263 Ang= -0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.770905111 A.U. after 9 cycles NFock= 9 Conv=0.98D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000133514 0.001472527 -0.000003354 2 6 -0.000204992 -0.002966947 -0.000118013 3 8 -0.000041777 0.002823081 0.000399585 4 6 0.000088595 -0.001328706 -0.000282447 5 6 0.000002976 -0.000002855 -0.000009100 6 6 0.000006184 -0.000005525 0.000000995 7 6 -0.000008377 0.000001159 -0.000006946 8 6 0.000016200 -0.000005140 0.000006047 9 1 -0.000001982 -0.000001543 -0.000002265 10 1 -0.000002077 -0.000005396 -0.000007661 11 1 0.000001698 0.000001085 -0.000004913 12 1 0.000002459 0.000002197 -0.000000963 13 1 0.000015393 0.000007615 0.000011707 14 1 0.000005370 0.000004199 0.000009773 15 1 -0.000003518 0.000000628 0.000012089 16 1 -0.000009665 0.000003619 -0.000004533 ------------------------------------------------------------------- Cartesian Forces: Max 0.002966947 RMS 0.000661923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001918898 RMS 0.000298444 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 5 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.84D-05 DEPred=-1.79D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 5.55D-02 DXNew= 5.0454D-01 1.6640D-01 Trust test= 1.03D+00 RLast= 5.55D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00814 0.01791 0.02086 0.02123 0.02141 Eigenvalues --- 0.02152 0.02175 0.02179 0.02253 0.03054 Eigenvalues --- 0.10066 0.10779 0.15650 0.15973 0.15998 Eigenvalues --- 0.16000 0.16003 0.16024 0.16102 0.18090 Eigenvalues --- 0.21852 0.21991 0.22863 0.24451 0.33243 Eigenvalues --- 0.33977 0.34088 0.34671 0.35147 0.35166 Eigenvalues --- 0.35267 0.35308 0.36242 0.41743 0.42119 Eigenvalues --- 0.43402 0.45475 0.46114 0.46519 0.47542 Eigenvalues --- 0.552841000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.91232423D-08 EMin= 8.13868344D-03 Quartic linear search produced a step of 0.03188. Iteration 1 RMS(Cart)= 0.00054860 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64520 -0.00002 0.00000 -0.00001 -0.00002 2.64518 R2 2.64302 0.00000 -0.00001 0.00000 -0.00001 2.64301 R3 2.04919 0.00001 0.00001 0.00000 0.00001 2.04919 R4 2.58431 0.00001 0.00001 0.00002 0.00004 2.58435 R5 2.65052 -0.00002 -0.00002 -0.00004 -0.00005 2.65047 R6 2.68024 0.00001 0.00002 0.00002 0.00004 2.68028 R7 2.06326 0.00001 0.00000 0.00002 0.00003 2.06328 R8 2.07591 0.00000 0.00000 0.00000 0.00000 2.07591 R9 2.07489 0.00001 -0.00001 0.00001 0.00000 2.07489 R10 2.63235 0.00001 0.00001 0.00000 0.00001 2.63236 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.64427 0.00001 0.00000 0.00000 0.00000 2.64427 R13 2.05246 0.00000 0.00000 0.00000 0.00000 2.05246 R14 2.62752 0.00001 0.00001 0.00002 0.00003 2.62755 R15 2.05408 0.00000 0.00000 0.00000 0.00000 2.05407 R16 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 A1 2.08492 -0.00001 0.00000 0.00000 0.00000 2.08492 A2 2.11015 -0.00001 -0.00002 -0.00008 -0.00010 2.11006 A3 2.08811 0.00002 0.00002 0.00008 0.00010 2.08821 A4 2.17189 -0.00006 -0.00004 -0.00015 -0.00019 2.17170 A5 2.09182 0.00004 0.00002 0.00005 0.00007 2.09189 A6 2.01899 0.00003 0.00003 0.00008 0.00012 2.01910 A7 2.06159 -0.00004 -0.00002 -0.00008 -0.00010 2.06149 A8 1.84986 0.00001 0.00001 0.00005 0.00006 1.84992 A9 1.95184 -0.00001 0.00003 -0.00013 -0.00010 1.95173 A10 1.94598 -0.00001 -0.00002 -0.00001 -0.00003 1.94596 A11 1.90122 0.00000 -0.00004 0.00005 0.00001 1.90123 A12 1.91042 0.00001 0.00003 0.00002 0.00005 1.91047 A13 1.90328 0.00000 0.00000 0.00001 0.00001 1.90329 A14 2.11063 -0.00001 -0.00001 -0.00004 -0.00005 2.11058 A15 2.07708 0.00001 0.00001 0.00004 0.00005 2.07712 A16 2.09548 0.00000 0.00000 0.00000 0.00000 2.09548 A17 2.08048 0.00001 0.00001 0.00002 0.00003 2.08052 A18 2.10145 0.00000 -0.00001 -0.00001 -0.00002 2.10143 A19 2.10126 0.00000 0.00000 -0.00001 -0.00001 2.10124 A20 2.10403 0.00000 0.00000 0.00001 0.00001 2.10404 A21 2.09591 0.00000 0.00000 -0.00002 -0.00002 2.09589 A22 2.08324 0.00000 0.00000 0.00001 0.00001 2.08325 A23 2.09445 -0.00002 -0.00001 -0.00005 -0.00006 2.09439 A24 2.06735 0.00001 0.00001 0.00002 0.00003 2.06738 A25 2.12138 0.00001 0.00000 0.00003 0.00003 2.12142 D1 3.11597 0.00034 0.00016 -0.00011 0.00005 3.11602 D2 0.00976 -0.00028 -0.00022 0.00025 0.00003 0.00979 D3 -0.02650 0.00037 0.00019 -0.00021 -0.00002 -0.02653 D4 -3.13271 -0.00025 -0.00019 0.00014 -0.00005 -3.13276 D5 -0.00684 0.00011 0.00007 -0.00007 0.00000 -0.00683 D6 3.13857 0.00007 0.00006 -0.00014 -0.00008 3.13849 D7 3.13562 0.00009 0.00004 0.00004 0.00008 3.13570 D8 -0.00215 0.00004 0.00003 -0.00003 0.00000 -0.00216 D9 0.25133 -0.00192 0.00000 0.00000 0.00000 0.25133 D10 -2.92432 -0.00133 0.00036 -0.00034 0.00002 -2.92429 D11 -0.00635 0.00027 0.00024 -0.00028 -0.00004 -0.00639 D12 3.13613 0.00023 0.00020 -0.00018 0.00003 3.13616 D13 -3.11556 -0.00029 -0.00010 0.00004 -0.00006 -3.11562 D14 0.02691 -0.00033 -0.00014 0.00015 0.00001 0.02692 D15 3.01628 -0.00001 -0.00092 -0.00038 -0.00130 3.01497 D16 -1.19732 -0.00001 -0.00095 -0.00035 -0.00131 -1.19862 D17 0.93879 -0.00002 -0.00095 -0.00044 -0.00139 0.93740 D18 0.00041 0.00005 0.00006 -0.00007 -0.00001 0.00040 D19 -3.14102 -0.00002 -0.00002 -0.00007 -0.00008 -3.14110 D20 3.13815 0.00010 0.00007 0.00000 0.00007 3.13822 D21 -0.00328 0.00002 0.00000 0.00001 0.00000 -0.00328 D22 0.00309 -0.00006 -0.00004 0.00003 0.00000 0.00309 D23 3.14155 -0.00009 -0.00009 0.00010 0.00000 3.14155 D24 -3.13866 0.00002 0.00004 0.00003 0.00007 -3.13859 D25 -0.00020 -0.00001 -0.00002 0.00009 0.00007 -0.00013 D26 -0.00013 -0.00011 -0.00011 0.00014 0.00003 -0.00010 D27 3.14056 -0.00006 -0.00008 0.00003 -0.00004 3.14051 D28 -3.13861 -0.00007 -0.00006 0.00008 0.00003 -3.13858 D29 0.00207 -0.00003 -0.00002 -0.00003 -0.00005 0.00203 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002295 0.001800 NO RMS Displacement 0.000549 0.001200 YES Predicted change in Energy=-3.797522D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003801 -0.088326 -0.007607 2 6 0 0.001559 -0.079719 1.392128 3 8 0 1.128763 -0.167082 2.161577 4 6 0 2.384006 0.038194 1.533945 5 6 0 -1.222322 -0.024170 -0.691154 6 6 0 -2.429219 0.039910 0.001453 7 6 0 -2.414269 0.040158 1.400659 8 6 0 -1.210861 -0.019006 2.094654 9 1 0 -1.180375 -0.018749 3.179894 10 1 0 -3.347616 0.089765 1.955548 11 1 0 -3.370608 0.089008 -0.538014 12 1 0 -1.217862 -0.028387 -1.778214 13 1 0 0.923141 -0.143112 -0.567667 14 1 0 3.122911 0.055446 2.337587 15 1 0 2.631521 -0.776294 0.839614 16 1 0 2.411276 0.992365 0.991377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399771 0.000000 3 O 2.448319 1.367579 0.000000 4 C 2.844998 2.389574 1.418342 0.000000 5 C 1.398623 2.416824 3.699473 4.237990 0.000000 6 C 2.428822 2.803029 4.167519 5.051304 1.392987 7 C 2.794651 2.418816 3.629741 4.800126 2.408435 8 C 2.425139 1.402567 2.345261 3.638782 2.785837 9 H 3.398430 2.144014 2.528060 3.926474 3.871279 10 H 3.881596 3.400462 4.488473 5.747338 3.396305 11 H 3.412941 3.889142 5.253352 6.116467 2.156709 12 H 2.147693 3.397159 4.587792 4.893698 1.087077 13 H 1.084386 2.166594 2.737084 2.565886 2.152303 14 H 3.911130 3.264200 2.014231 1.091842 5.297232 15 H 2.852368 2.776182 2.092130 1.098522 4.214386 16 H 2.828154 2.667714 2.087708 1.097983 4.131257 6 7 8 9 10 6 C 0.000000 7 C 1.399286 0.000000 8 C 2.422676 1.390438 0.000000 9 H 3.415485 2.166020 1.085668 0.000000 10 H 2.159728 1.086968 2.144039 2.491533 0.000000 11 H 1.086116 2.162273 3.406921 4.316430 2.493668 12 H 2.153896 3.397252 3.872886 4.958259 4.300092 13 H 3.405248 3.878944 3.414283 4.299356 4.965906 14 H 6.023613 5.615909 4.341215 4.385574 6.481887 15 H 5.194208 5.142116 4.112483 4.536666 6.143732 16 H 5.031651 4.935594 3.919179 4.325727 5.908396 11 12 13 14 15 11 H 0.000000 12 H 2.487206 0.000000 13 H 4.300121 2.462210 0.000000 14 H 7.101830 5.982403 3.649509 0.000000 15 H 6.218694 4.714884 2.302156 1.782464 0.000000 16 H 6.048575 4.677949 2.436076 1.787883 1.788769 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0287088 1.5583888 1.2016888 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1421522691 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.82D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000023 0.000066 0.000069 Rot= 1.000000 -0.000036 0.000001 0.000004 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.770905150 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000122920 0.001474045 -0.000012339 2 6 -0.000159773 -0.002977050 -0.000121955 3 8 -0.000051007 0.002838270 0.000406576 4 6 0.000082081 -0.001332981 -0.000271646 5 6 0.000002638 0.000003023 -0.000003728 6 6 0.000003602 -0.000003122 -0.000001910 7 6 -0.000001227 -0.000001631 -0.000003853 8 6 0.000001285 -0.000001981 0.000003315 9 1 -0.000003560 -0.000002993 -0.000002117 10 1 -0.000002446 -0.000004720 -0.000005752 11 1 0.000001327 -0.000001668 -0.000004119 12 1 0.000003594 -0.000000581 -0.000001164 13 1 0.000003215 0.000001606 0.000003930 14 1 -0.000003514 0.000003072 0.000005408 15 1 0.000000587 0.000003405 0.000004491 16 1 0.000000278 0.000003306 0.000004861 ------------------------------------------------------------------- Cartesian Forces: Max 0.002977050 RMS 0.000664152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001907754 RMS 0.000296497 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 5 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.87D-08 DEPred=-3.80D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 2.35D-03 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00812 0.01806 0.02081 0.02124 0.02143 Eigenvalues --- 0.02162 0.02174 0.02177 0.02268 0.03051 Eigenvalues --- 0.10090 0.10800 0.15660 0.15799 0.15998 Eigenvalues --- 0.16000 0.16001 0.16024 0.16182 0.18085 Eigenvalues --- 0.21768 0.21940 0.22786 0.24339 0.32861 Eigenvalues --- 0.33939 0.34053 0.34678 0.35144 0.35166 Eigenvalues --- 0.35267 0.35302 0.36108 0.41714 0.42016 Eigenvalues --- 0.43394 0.45473 0.46091 0.46485 0.47497 Eigenvalues --- 0.555991000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.94863782D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02771 -0.02771 Iteration 1 RMS(Cart)= 0.00001828 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64518 0.00000 0.00000 0.00000 0.00000 2.64519 R2 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R3 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R4 2.58435 0.00000 0.00000 0.00001 0.00001 2.58436 R5 2.65047 -0.00001 0.00000 0.00000 0.00000 2.65046 R6 2.68028 0.00000 0.00000 0.00000 0.00001 2.68028 R7 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R8 2.07591 0.00000 0.00000 0.00000 0.00000 2.07590 R9 2.07489 0.00000 0.00000 0.00000 0.00000 2.07489 R10 2.63236 0.00000 0.00000 0.00000 0.00000 2.63236 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.64427 0.00000 0.00000 0.00000 0.00000 2.64427 R13 2.05246 0.00000 0.00000 0.00000 0.00000 2.05246 R14 2.62755 0.00000 0.00000 0.00000 0.00000 2.62755 R15 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R16 2.05162 0.00000 0.00000 0.00000 0.00000 2.05161 A1 2.08492 -0.00001 0.00000 0.00000 0.00000 2.08492 A2 2.11006 0.00000 0.00000 -0.00001 -0.00001 2.11004 A3 2.08821 0.00001 0.00000 0.00002 0.00002 2.08823 A4 2.17170 0.00000 -0.00001 -0.00001 -0.00001 2.17168 A5 2.09189 0.00002 0.00000 0.00001 0.00002 2.09191 A6 2.01910 0.00000 0.00000 -0.00001 0.00000 2.01910 A7 2.06149 0.00000 0.00000 0.00000 0.00000 2.06148 A8 1.84992 0.00000 0.00000 -0.00002 -0.00002 1.84990 A9 1.95173 0.00000 0.00000 0.00000 0.00000 1.95174 A10 1.94596 0.00000 0.00000 0.00001 0.00001 1.94597 A11 1.90123 0.00000 0.00000 0.00000 0.00000 1.90123 A12 1.91047 0.00000 0.00000 -0.00001 -0.00001 1.91046 A13 1.90329 0.00000 0.00000 0.00000 0.00001 1.90329 A14 2.11058 0.00000 0.00000 -0.00001 -0.00001 2.11057 A15 2.07712 0.00000 0.00000 0.00001 0.00001 2.07713 A16 2.09548 0.00000 0.00000 0.00000 0.00000 2.09548 A17 2.08052 0.00001 0.00000 0.00001 0.00001 2.08053 A18 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A19 2.10124 0.00000 0.00000 -0.00001 -0.00001 2.10123 A20 2.10404 0.00000 0.00000 0.00000 0.00000 2.10404 A21 2.09589 0.00000 0.00000 -0.00001 -0.00001 2.09588 A22 2.08325 0.00000 0.00000 0.00001 0.00001 2.08325 A23 2.09439 -0.00001 0.00000 -0.00001 -0.00001 2.09437 A24 2.06738 0.00001 0.00000 0.00001 0.00001 2.06739 A25 2.12142 0.00001 0.00000 0.00001 0.00001 2.12142 D1 3.11602 0.00034 0.00000 0.00000 0.00000 3.11602 D2 0.00979 -0.00028 0.00000 0.00001 0.00001 0.00980 D3 -0.02653 0.00037 0.00000 0.00002 0.00002 -0.02651 D4 -3.13276 -0.00024 0.00000 0.00003 0.00003 -3.13274 D5 -0.00683 0.00011 0.00000 -0.00002 -0.00002 -0.00685 D6 3.13849 0.00007 0.00000 0.00003 0.00003 3.13852 D7 3.13570 0.00008 0.00000 -0.00003 -0.00003 3.13567 D8 -0.00216 0.00004 0.00000 0.00002 0.00002 -0.00214 D9 0.25133 -0.00191 0.00000 0.00000 0.00000 0.25133 D10 -2.92429 -0.00132 0.00000 -0.00001 -0.00001 -2.92430 D11 -0.00639 0.00027 0.00000 0.00000 0.00000 -0.00640 D12 3.13616 0.00023 0.00000 -0.00002 -0.00002 3.13614 D13 -3.11562 -0.00029 0.00000 0.00001 0.00001 -3.11562 D14 0.02692 -0.00033 0.00000 -0.00001 -0.00001 0.02692 D15 3.01497 0.00000 -0.00004 0.00000 -0.00003 3.01494 D16 -1.19862 0.00000 -0.00004 0.00000 -0.00004 -1.19866 D17 0.93740 0.00000 -0.00004 0.00002 -0.00002 0.93738 D18 0.00040 0.00005 0.00000 0.00001 0.00001 0.00041 D19 -3.14110 -0.00002 0.00000 0.00001 0.00001 -3.14109 D20 3.13822 0.00009 0.00000 -0.00004 -0.00004 3.13818 D21 -0.00328 0.00002 0.00000 -0.00004 -0.00004 -0.00332 D22 0.00309 -0.00006 0.00000 0.00000 0.00000 0.00309 D23 3.14155 -0.00009 0.00000 0.00002 0.00002 3.14157 D24 -3.13859 0.00002 0.00000 0.00000 0.00000 -3.13859 D25 -0.00013 -0.00002 0.00000 0.00002 0.00002 -0.00011 D26 -0.00010 -0.00011 0.00000 0.00000 0.00000 -0.00010 D27 3.14051 -0.00006 0.00000 0.00002 0.00001 3.14053 D28 -3.13858 -0.00007 0.00000 -0.00002 -0.00002 -3.13860 D29 0.00203 -0.00003 0.00000 -0.00001 -0.00001 0.00202 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000065 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-1.678339D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3998 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3986 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0844 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3676 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4026 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4183 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0918 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0985 -DE/DX = 0.0 ! ! R9 R(4,16) 1.098 -DE/DX = 0.0 ! ! R10 R(5,6) 1.393 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0871 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3993 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0861 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3904 -DE/DX = 0.0 ! ! R15 R(7,10) 1.087 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0857 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.457 -DE/DX = 0.0 ! ! A2 A(2,1,13) 120.8973 -DE/DX = 0.0 ! ! A3 A(5,1,13) 119.6457 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.429 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8564 -DE/DX = 0.0 ! ! A6 A(3,2,8) 115.6861 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.1144 -DE/DX = 0.0 ! ! A8 A(3,4,14) 105.9924 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.8262 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.495 -DE/DX = 0.0 ! ! A11 A(14,4,15) 108.9325 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.4617 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.0503 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.9273 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.0104 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0619 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.2048 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.4029 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.3923 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.5527 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0858 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.3612 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.9996 -DE/DX = 0.0 ! ! A24 A(2,8,9) 118.4522 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.5482 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 178.5348 -DE/DX = 0.0003 ! ! D2 D(5,1,2,8) 0.5606 -DE/DX = -0.0003 ! ! D3 D(13,1,2,3) -1.52 -DE/DX = 0.0004 ! ! D4 D(13,1,2,8) -179.4942 -DE/DX = -0.0002 ! ! D5 D(2,1,5,6) -0.3916 -DE/DX = 0.0001 ! ! D6 D(2,1,5,12) 179.8223 -DE/DX = 0.0001 ! ! D7 D(13,1,5,6) 179.6625 -DE/DX = 0.0001 ! ! D8 D(13,1,5,12) -0.1235 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 14.4 -DE/DX = -0.0019 ! ! D10 D(8,2,3,4) -167.5496 -DE/DX = -0.0013 ! ! D11 D(1,2,8,7) -0.3662 -DE/DX = 0.0003 ! ! D12 D(1,2,8,9) 179.6885 -DE/DX = 0.0002 ! ! D13 D(3,2,8,7) -178.5121 -DE/DX = -0.0003 ! ! D14 D(3,2,8,9) 1.5426 -DE/DX = -0.0003 ! ! D15 D(2,3,4,14) 172.7453 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -68.6761 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 53.709 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) 0.0229 -DE/DX = 0.0001 ! ! D19 D(1,5,6,11) -179.9718 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.8067 -DE/DX = 0.0001 ! ! D21 D(12,5,6,11) -0.1879 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.1772 -DE/DX = -0.0001 ! ! D23 D(5,6,7,10) 179.9978 -DE/DX = -0.0001 ! ! D24 D(11,6,7,8) -179.8281 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.0075 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) -0.0055 -DE/DX = -0.0001 ! ! D27 D(6,7,8,9) 179.9381 -DE/DX = -0.0001 ! ! D28 D(10,7,8,2) -179.8274 -DE/DX = -0.0001 ! ! D29 D(10,7,8,9) 0.1162 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01408132 RMS(Int)= 0.00480250 Iteration 2 RMS(Cart)= 0.00023344 RMS(Int)= 0.00480001 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00480001 Iteration 1 RMS(Cart)= 0.00576690 RMS(Int)= 0.00196100 Iteration 2 RMS(Cart)= 0.00235865 RMS(Int)= 0.00218505 Iteration 3 RMS(Cart)= 0.00096388 RMS(Int)= 0.00238507 Iteration 4 RMS(Cart)= 0.00039379 RMS(Int)= 0.00248016 Iteration 5 RMS(Cart)= 0.00016086 RMS(Int)= 0.00252092 Iteration 6 RMS(Cart)= 0.00006571 RMS(Int)= 0.00253787 Iteration 7 RMS(Cart)= 0.00002684 RMS(Int)= 0.00254484 Iteration 8 RMS(Cart)= 0.00001096 RMS(Int)= 0.00254770 Iteration 9 RMS(Cart)= 0.00000448 RMS(Int)= 0.00254886 Iteration 10 RMS(Cart)= 0.00000183 RMS(Int)= 0.00254934 Iteration 11 RMS(Cart)= 0.00000075 RMS(Int)= 0.00254954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006190 -0.108952 -0.012392 2 6 0 0.003312 -0.089654 1.387309 3 8 0 1.130246 -0.198080 2.154501 4 6 0 2.384057 0.048785 1.538995 5 6 0 -1.225498 -0.034344 -0.693475 6 6 0 -2.429957 0.046181 0.001493 7 6 0 -2.411748 0.050316 1.400565 8 6 0 -1.207407 -0.018932 2.092007 9 1 0 -1.174745 -0.017753 3.177182 10 1 0 -3.343334 0.109908 1.957436 11 1 0 -3.372059 0.102684 -0.536007 12 1 0 -1.223670 -0.044736 -1.780502 13 1 0 0.918538 -0.179068 -0.574415 14 1 0 3.121456 0.039022 2.344175 15 1 0 2.641903 -0.731590 0.809988 16 1 0 2.401339 1.026214 1.038922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399867 0.000000 3 O 2.448440 1.367596 0.000000 4 C 2.853938 2.389586 1.418391 0.000000 5 C 1.398626 2.417168 3.699636 4.244964 0.000000 6 C 2.428767 2.803523 4.167752 5.053578 1.392906 7 C 2.794374 2.419150 3.629854 4.797803 2.408186 8 C 2.424773 1.402656 2.345340 3.634422 2.785584 9 H 3.398121 2.143976 2.528117 3.918311 3.871026 10 H 3.881321 3.400722 4.488497 5.742981 3.396081 11 H 3.412922 3.889636 5.253573 6.118938 2.156686 12 H 2.147695 3.397430 4.587884 4.903417 1.087078 13 H 1.084393 2.166563 2.737182 2.581891 2.152211 14 H 3.918862 3.264196 2.014228 1.091865 5.303651 15 H 2.841898 2.776247 2.092238 1.098599 4.207535 16 H 2.861828 2.667783 2.087844 1.098062 4.156914 6 7 8 9 10 6 C 0.000000 7 C 1.399197 0.000000 8 C 2.422626 1.390441 0.000000 9 H 3.415355 2.165913 1.085667 0.000000 10 H 2.159636 1.086972 2.144036 2.491356 0.000000 11 H 1.086118 2.162232 3.406899 4.316302 2.493618 12 H 2.153811 3.397021 3.872630 4.957999 4.299892 13 H 3.405118 3.878656 3.413956 4.299110 4.965615 14 H 6.025480 5.613099 4.336590 4.376583 6.476736 15 H 5.194455 5.147772 4.119302 4.547525 6.152058 16 H 5.037673 4.924325 3.901842 4.295393 5.889359 11 12 13 14 15 11 H 0.000000 12 H 2.487182 0.000000 13 H 4.300009 2.462061 0.000000 14 H 7.103889 5.991669 3.663138 0.000000 15 H 6.218959 4.703728 2.278561 1.782567 0.000000 16 H 6.055198 4.715588 2.500852 1.787961 1.788899 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0282626 1.5565428 1.2018955 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0950918320 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.82D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000048 -0.010636 -0.003398 Rot= 0.999999 0.000001 -0.000168 0.001010 Ang= 0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.770662909 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000236417 0.002193512 0.000018578 2 6 -0.000915286 -0.004719478 -0.000161958 3 8 0.000062592 0.003577115 0.000715309 4 6 0.000158042 -0.001582187 -0.000634474 5 6 0.000214203 0.000026408 -0.000065333 6 6 -0.000068444 -0.000081309 0.000111947 7 6 -0.000137411 -0.000028470 -0.000029706 8 6 0.000219021 0.000482938 -0.000017538 9 1 0.000004520 0.000037288 0.000002049 10 1 -0.000007973 -0.000008720 -0.000007739 11 1 0.000002459 0.000030931 -0.000004627 12 1 0.000007209 -0.000006047 -0.000004679 13 1 0.000114400 0.000124541 0.000017540 14 1 0.000036293 -0.000023484 -0.000031851 15 1 0.000223653 0.000059890 0.000193241 16 1 -0.000149695 -0.000082929 -0.000100758 ------------------------------------------------------------------- Cartesian Forces: Max 0.004719478 RMS 0.000965973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002638874 RMS 0.000429361 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 6 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00812 0.01806 0.02081 0.02124 0.02143 Eigenvalues --- 0.02162 0.02174 0.02177 0.02268 0.03053 Eigenvalues --- 0.10090 0.10800 0.15660 0.15799 0.15998 Eigenvalues --- 0.16000 0.16001 0.16024 0.16182 0.18085 Eigenvalues --- 0.21767 0.21940 0.22780 0.24327 0.32858 Eigenvalues --- 0.33939 0.34053 0.34678 0.35144 0.35166 Eigenvalues --- 0.35267 0.35302 0.36107 0.41714 0.42015 Eigenvalues --- 0.43393 0.45472 0.46090 0.46485 0.47496 Eigenvalues --- 0.555961000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.26527566D-05 EMin= 8.12196464D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01069355 RMS(Int)= 0.00011683 Iteration 2 RMS(Cart)= 0.00012769 RMS(Int)= 0.00000477 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000477 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64537 -0.00014 0.00000 -0.00013 -0.00013 2.64524 R2 2.64302 -0.00011 0.00000 -0.00036 -0.00036 2.64266 R3 2.04921 0.00008 0.00000 0.00018 0.00018 2.04938 R4 2.58438 0.00019 0.00000 0.00073 0.00073 2.58511 R5 2.65063 -0.00014 0.00000 -0.00061 -0.00061 2.65002 R6 2.68037 0.00021 0.00000 0.00075 0.00075 2.68112 R7 2.06332 0.00000 0.00000 0.00004 0.00004 2.06336 R8 2.07605 -0.00011 0.00000 -0.00014 -0.00014 2.07591 R9 2.07504 -0.00003 0.00000 -0.00032 -0.00032 2.07471 R10 2.63221 0.00018 0.00000 0.00050 0.00050 2.63271 R11 2.05428 0.00000 0.00000 -0.00002 -0.00002 2.05426 R12 2.64410 0.00002 0.00000 -0.00008 -0.00008 2.64402 R13 2.05247 0.00000 0.00000 0.00003 0.00003 2.05249 R14 2.62755 0.00009 0.00000 0.00041 0.00041 2.62796 R15 2.05408 0.00000 0.00000 0.00000 0.00000 2.05408 R16 2.05161 0.00000 0.00000 -0.00003 -0.00003 2.05158 A1 2.08529 -0.00004 0.00000 -0.00019 -0.00019 2.08509 A2 2.10985 -0.00005 0.00000 -0.00087 -0.00087 2.10898 A3 2.08805 0.00009 0.00000 0.00107 0.00107 2.08911 A4 2.17173 -0.00039 0.00000 -0.00181 -0.00183 2.16990 A5 2.09114 0.00021 0.00000 0.00106 0.00104 2.09218 A6 2.01909 0.00023 0.00000 0.00127 0.00126 2.02034 A7 2.06142 -0.00028 0.00000 -0.00100 -0.00100 2.06042 A8 1.84983 0.00005 0.00000 0.00016 0.00016 1.84999 A9 1.95174 0.00026 0.00000 0.00090 0.00090 1.95264 A10 1.94600 -0.00017 0.00000 -0.00045 -0.00045 1.94555 A11 1.90126 -0.00021 0.00000 -0.00120 -0.00120 1.90007 A12 1.91046 0.00010 0.00000 0.00058 0.00058 1.91104 A13 1.90329 -0.00003 0.00000 0.00000 0.00000 1.90329 A14 2.11060 -0.00005 0.00000 -0.00049 -0.00049 2.11011 A15 2.07712 0.00002 0.00000 0.00043 0.00044 2.07756 A16 2.09546 0.00003 0.00000 0.00005 0.00005 2.09551 A17 2.08037 0.00005 0.00000 0.00051 0.00051 2.08088 A18 2.10151 -0.00002 0.00000 -0.00019 -0.00019 2.10131 A19 2.10130 -0.00002 0.00000 -0.00032 -0.00031 2.10099 A20 2.10408 -0.00007 0.00000 -0.00013 -0.00013 2.10395 A21 2.09587 0.00003 0.00000 -0.00010 -0.00010 2.09577 A22 2.08323 0.00004 0.00000 0.00023 0.00023 2.08346 A23 2.09475 -0.00008 0.00000 -0.00065 -0.00065 2.09410 A24 2.06719 0.00003 0.00000 0.00039 0.00039 2.06758 A25 2.12124 0.00005 0.00000 0.00027 0.00027 2.12150 D1 3.10494 0.00061 0.00000 0.00523 0.00522 3.11017 D2 0.01889 -0.00055 0.00000 -0.00672 -0.00672 0.01217 D3 -0.03863 0.00062 0.00000 0.00630 0.00629 -0.03233 D4 -3.12468 -0.00054 0.00000 -0.00565 -0.00565 -3.13033 D5 -0.01058 0.00020 0.00000 0.00193 0.00192 -0.00866 D6 3.13610 0.00013 0.00000 0.00232 0.00232 3.13842 D7 3.13296 0.00019 0.00000 0.00087 0.00087 3.13383 D8 -0.00354 0.00012 0.00000 0.00126 0.00126 -0.00228 D9 0.31416 -0.00264 0.00000 0.00000 0.00000 0.31416 D10 -2.88091 -0.00152 0.00000 0.01150 0.01150 -2.86941 D11 -0.01541 0.00056 0.00000 0.00759 0.00759 -0.00781 D12 3.12850 0.00046 0.00000 0.00610 0.00610 3.13460 D13 -3.10617 -0.00048 0.00000 -0.00325 -0.00326 -3.10943 D14 0.03774 -0.00058 0.00000 -0.00475 -0.00476 0.03299 D15 3.01494 -0.00018 0.00000 -0.02664 -0.02664 2.98829 D16 -1.19867 -0.00026 0.00000 -0.02750 -0.02750 -1.22617 D17 0.93740 -0.00023 0.00000 -0.02719 -0.02719 0.91021 D18 -0.00137 0.00013 0.00000 0.00205 0.00205 0.00067 D19 -3.14043 -0.00005 0.00000 -0.00028 -0.00028 -3.14071 D20 3.13507 0.00021 0.00000 0.00166 0.00165 3.13673 D21 -0.00399 0.00003 0.00000 -0.00067 -0.00067 -0.00466 D22 0.00500 -0.00012 0.00000 -0.00120 -0.00120 0.00381 D23 -3.13866 -0.00019 0.00000 -0.00262 -0.00262 -3.14128 D24 -3.13912 0.00006 0.00000 0.00113 0.00113 -3.13799 D25 0.00040 -0.00001 0.00000 -0.00029 -0.00029 0.00011 D26 0.00338 -0.00022 0.00000 -0.00362 -0.00362 -0.00023 D27 -3.14060 -0.00012 0.00000 -0.00208 -0.00208 3.14051 D28 -3.13615 -0.00016 0.00000 -0.00221 -0.00221 -3.13836 D29 0.00305 -0.00006 0.00000 -0.00067 -0.00067 0.00238 Item Value Threshold Converged? Maximum Force 0.000385 0.000450 YES RMS Force 0.000128 0.000300 YES Maximum Displacement 0.048009 0.001800 NO RMS Displacement 0.010697 0.001200 NO Predicted change in Energy=-1.637554D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005769 -0.110733 -0.011632 2 6 0 0.002394 -0.099288 1.388098 3 8 0 1.130776 -0.207670 2.153856 4 6 0 2.382708 0.048162 1.537275 5 6 0 -1.224294 -0.030871 -0.693135 6 6 0 -2.428936 0.049459 0.002067 7 6 0 -2.411524 0.050542 1.401111 8 6 0 -1.207468 -0.022972 2.093040 9 1 0 -1.174878 -0.022308 3.178201 10 1 0 -3.343263 0.112407 1.957477 11 1 0 -3.370709 0.110345 -0.535560 12 1 0 -1.222253 -0.037323 -1.780183 13 1 0 0.919921 -0.179815 -0.572378 14 1 0 3.117899 0.064427 2.344394 15 1 0 2.656265 -0.740754 0.823458 16 1 0 2.385373 1.016390 1.019690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399801 0.000000 3 O 2.447544 1.367983 0.000000 4 C 2.851172 2.389537 1.418787 0.000000 5 C 1.398437 2.416811 3.699050 4.241632 0.000000 6 C 2.428495 2.802602 4.167477 5.050623 1.393169 7 C 2.794550 2.418599 3.630591 4.796166 2.408736 8 C 2.425165 1.402332 2.346316 3.633634 2.786237 9 H 3.398481 2.143914 2.529760 3.918421 3.871661 10 H 3.881500 3.400357 4.489770 5.741728 3.396513 11 H 3.412652 3.888731 5.253328 6.115743 2.156819 12 H 2.147789 3.397294 4.587203 4.899855 1.087069 13 H 1.084487 2.166057 2.734517 2.577276 2.152772 14 H 3.916483 3.263077 2.014695 1.091884 5.300028 15 H 2.860197 2.788069 2.093144 1.098525 4.226432 16 H 2.837533 2.656887 2.087743 1.097892 4.130402 6 7 8 9 10 6 C 0.000000 7 C 1.399153 0.000000 8 C 2.422685 1.390655 0.000000 9 H 3.415501 2.166253 1.085651 0.000000 10 H 2.159534 1.086971 2.144370 2.492028 0.000000 11 H 1.086133 2.162014 3.406893 4.316398 2.493189 12 H 2.154073 3.397458 3.873278 4.958634 4.300140 13 H 3.405496 3.878950 3.413918 4.298818 4.965914 14 H 6.021138 5.609322 4.333545 4.373865 6.472914 15 H 5.211372 5.161620 4.129828 4.553970 6.165080 16 H 5.014787 4.908011 3.891126 4.291090 5.874853 11 12 13 14 15 11 H 0.000000 12 H 2.487319 0.000000 13 H 4.300588 2.463333 0.000000 14 H 7.099174 5.988272 3.660371 0.000000 15 H 6.236643 4.724052 2.297368 1.781760 0.000000 16 H 6.030937 4.686637 2.472475 1.788203 1.788700 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0241048 1.5575637 1.2025540 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1118353406 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.81D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000079 -0.000479 0.000294 Rot= 1.000000 -0.000938 -0.000043 0.000265 Ang= -0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.770679922 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000180227 0.001796230 0.000020576 2 6 -0.000232669 -0.003608053 -0.000142025 3 8 -0.000082030 0.003420700 0.000549298 4 6 0.000132979 -0.001590733 -0.000373492 5 6 0.000014708 -0.000052171 0.000017012 6 6 -0.000024355 0.000013966 0.000000236 7 6 -0.000014228 -0.000011832 -0.000017008 8 6 0.000007497 -0.000006038 -0.000045148 9 1 -0.000000805 0.000001729 0.000003476 10 1 0.000005132 0.000005914 0.000001003 11 1 0.000008716 -0.000004364 -0.000011729 12 1 0.000005240 0.000027051 -0.000003797 13 1 0.000009485 0.000019708 -0.000008984 14 1 0.000031379 -0.000000114 0.000007058 15 1 -0.000003894 -0.000005101 0.000007896 16 1 -0.000037382 -0.000006893 -0.000004372 ------------------------------------------------------------------- Cartesian Forces: Max 0.003608053 RMS 0.000804415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002339850 RMS 0.000363993 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 6 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.70D-05 DEPred=-1.64D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 5.17D-02 DXNew= 5.0454D-01 1.5520D-01 Trust test= 1.04D+00 RLast= 5.17D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00786 0.01788 0.02081 0.02125 0.02143 Eigenvalues --- 0.02161 0.02174 0.02195 0.02249 0.03066 Eigenvalues --- 0.10106 0.10788 0.15661 0.15804 0.15995 Eigenvalues --- 0.15999 0.16000 0.16032 0.16169 0.18079 Eigenvalues --- 0.21776 0.21957 0.22810 0.24315 0.32839 Eigenvalues --- 0.33939 0.34057 0.34677 0.35144 0.35167 Eigenvalues --- 0.35267 0.35303 0.36082 0.41705 0.42012 Eigenvalues --- 0.43388 0.45454 0.46092 0.46476 0.47492 Eigenvalues --- 0.555961000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.46731262D-07 EMin= 7.85972417D-03 Quartic linear search produced a step of 0.04345. Iteration 1 RMS(Cart)= 0.00070400 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64524 -0.00004 -0.00001 -0.00004 -0.00004 2.64520 R2 2.64266 -0.00001 -0.00002 -0.00001 -0.00002 2.64264 R3 2.04938 0.00001 0.00001 0.00001 0.00002 2.04940 R4 2.58511 -0.00001 0.00003 -0.00002 0.00001 2.58512 R5 2.65002 -0.00002 -0.00003 -0.00003 -0.00006 2.64996 R6 2.68112 -0.00001 0.00003 -0.00004 -0.00001 2.68111 R7 2.06336 0.00002 0.00000 0.00007 0.00007 2.06343 R8 2.07591 0.00000 -0.00001 0.00003 0.00002 2.07593 R9 2.07471 0.00000 -0.00001 -0.00002 -0.00003 2.07468 R10 2.63271 0.00001 0.00002 0.00000 0.00002 2.63273 R11 2.05426 0.00000 0.00000 0.00001 0.00000 2.05427 R12 2.64402 0.00000 0.00000 -0.00003 -0.00003 2.64399 R13 2.05249 0.00000 0.00000 -0.00001 -0.00001 2.05249 R14 2.62796 0.00001 0.00002 0.00002 0.00004 2.62800 R15 2.05408 0.00000 0.00000 -0.00001 -0.00001 2.05407 R16 2.05158 0.00001 0.00000 0.00001 0.00001 2.05160 A1 2.08509 -0.00001 -0.00001 0.00003 0.00002 2.08512 A2 2.10898 0.00001 -0.00004 0.00005 0.00001 2.10899 A3 2.08911 0.00000 0.00005 -0.00008 -0.00003 2.08908 A4 2.16990 -0.00003 -0.00008 -0.00003 -0.00011 2.16979 A5 2.09218 0.00001 0.00005 -0.00011 -0.00007 2.09211 A6 2.02034 0.00005 0.00005 0.00014 0.00019 2.02053 A7 2.06042 -0.00002 -0.00004 -0.00001 -0.00005 2.06037 A8 1.84999 0.00005 0.00001 0.00037 0.00037 1.85036 A9 1.95264 -0.00002 0.00004 -0.00023 -0.00019 1.95245 A10 1.94555 -0.00005 -0.00002 -0.00027 -0.00029 1.94526 A11 1.90007 -0.00001 -0.00005 0.00003 -0.00002 1.90005 A12 1.91104 0.00002 0.00003 0.00016 0.00018 1.91122 A13 1.90329 0.00001 0.00000 -0.00003 -0.00003 1.90326 A14 2.11011 0.00001 -0.00002 0.00008 0.00005 2.11016 A15 2.07756 -0.00001 0.00002 -0.00002 0.00000 2.07755 A16 2.09551 -0.00001 0.00000 -0.00005 -0.00005 2.09546 A17 2.08088 -0.00001 0.00002 -0.00009 -0.00007 2.08081 A18 2.10131 0.00000 -0.00001 -0.00002 -0.00002 2.10129 A19 2.10099 0.00002 -0.00001 0.00011 0.00010 2.10109 A20 2.10395 -0.00001 -0.00001 0.00000 -0.00001 2.10394 A21 2.09577 0.00001 0.00000 0.00006 0.00005 2.09582 A22 2.08346 -0.00001 0.00001 -0.00006 -0.00005 2.08342 A23 2.09410 0.00000 -0.00003 0.00010 0.00007 2.09417 A24 2.06758 0.00000 0.00002 -0.00006 -0.00004 2.06754 A25 2.12150 0.00000 0.00001 -0.00004 -0.00003 2.12147 D1 3.11017 0.00041 0.00023 -0.00013 0.00009 3.11026 D2 0.01217 -0.00034 -0.00029 0.00010 -0.00020 0.01198 D3 -0.03233 0.00044 0.00027 -0.00048 -0.00021 -0.03254 D4 -3.13033 -0.00031 -0.00025 -0.00025 -0.00050 -3.13083 D5 -0.00866 0.00015 0.00008 0.00023 0.00031 -0.00834 D6 3.13842 0.00008 0.00010 -0.00066 -0.00056 3.13785 D7 3.13383 0.00012 0.00004 0.00058 0.00061 3.13445 D8 -0.00228 0.00005 0.00005 -0.00032 -0.00026 -0.00254 D9 0.31416 -0.00234 0.00000 0.00000 0.00000 0.31416 D10 -2.86941 -0.00161 0.00050 -0.00023 0.00027 -2.86914 D11 -0.00781 0.00034 0.00033 -0.00034 -0.00001 -0.00782 D12 3.13460 0.00029 0.00027 0.00006 0.00032 3.13493 D13 -3.10943 -0.00036 -0.00014 -0.00012 -0.00027 -3.10970 D14 0.03299 -0.00040 -0.00021 0.00027 0.00007 0.03305 D15 2.98829 -0.00001 -0.00116 -0.00042 -0.00158 2.98672 D16 -1.22617 0.00000 -0.00120 -0.00028 -0.00147 -1.22765 D17 0.91021 -0.00004 -0.00118 -0.00068 -0.00186 0.90835 D18 0.00067 0.00006 0.00009 -0.00031 -0.00022 0.00045 D19 -3.14071 -0.00003 -0.00001 -0.00034 -0.00035 -3.14106 D20 3.13673 0.00013 0.00007 0.00059 0.00066 3.13739 D21 -0.00466 0.00004 -0.00003 0.00057 0.00054 -0.00412 D22 0.00381 -0.00007 -0.00005 0.00007 0.00002 0.00382 D23 -3.14128 -0.00012 -0.00011 -0.00020 -0.00031 -3.14159 D24 -3.13799 0.00002 0.00005 0.00009 0.00014 -3.13785 D25 0.00011 -0.00002 -0.00001 -0.00017 -0.00019 -0.00008 D26 -0.00023 -0.00013 -0.00016 0.00026 0.00010 -0.00014 D27 3.14051 -0.00008 -0.00009 -0.00015 -0.00024 3.14026 D28 -3.13836 -0.00008 -0.00010 0.00052 0.00043 -3.13793 D29 0.00238 -0.00004 -0.00003 0.00011 0.00008 0.00247 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.003001 0.001800 NO RMS Displacement 0.000704 0.001200 YES Predicted change in Energy=-1.053310D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005715 -0.110870 -0.011459 2 6 0 0.002394 -0.099708 1.388251 3 8 0 1.130854 -0.208078 2.153903 4 6 0 2.382662 0.048094 1.537222 5 6 0 -1.224191 -0.030950 -0.693016 6 6 0 -2.428904 0.049541 0.002066 7 6 0 -2.411546 0.050450 1.401095 8 6 0 -1.207506 -0.023372 2.093065 9 1 0 -1.174969 -0.022620 3.178235 10 1 0 -3.343240 0.112727 1.957481 11 1 0 -3.370581 0.110795 -0.535679 12 1 0 -1.222042 -0.036651 -1.780071 13 1 0 0.920026 -0.179499 -0.572197 14 1 0 3.118029 0.066015 2.344195 15 1 0 2.656785 -0.741487 0.824341 16 1 0 2.384187 1.015615 1.018348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399778 0.000000 3 O 2.447455 1.367988 0.000000 4 C 2.850970 2.389501 1.418783 0.000000 5 C 1.398424 2.416797 3.698995 4.241415 0.000000 6 C 2.428530 2.802676 4.167571 5.050532 1.393180 7 C 2.794522 2.418640 3.630724 4.796141 2.408680 8 C 2.425073 1.402301 2.346433 3.633645 2.786141 9 H 3.398395 2.143867 2.529915 3.918503 3.871573 10 H 3.881468 3.400356 4.489880 5.741669 3.396491 11 H 3.412662 3.888801 5.253423 6.115608 2.156811 12 H 2.147777 3.397276 4.587119 4.899541 1.087072 13 H 1.084497 2.166050 2.734391 2.576966 2.152750 14 H 3.916398 3.263201 2.014995 1.091921 5.299899 15 H 2.860970 2.788489 2.093018 1.098535 4.227199 16 H 2.835684 2.655882 2.087524 1.097875 4.128493 6 7 8 9 10 6 C 0.000000 7 C 1.399137 0.000000 8 C 2.422685 1.390678 0.000000 9 H 3.415495 2.166261 1.085658 0.000000 10 H 2.159549 1.086967 2.144357 2.491979 0.000000 11 H 1.086130 2.162056 3.406932 4.316442 2.493311 12 H 2.154056 3.397400 3.873186 4.958549 4.300127 13 H 3.405520 3.878934 3.413853 4.298762 4.965895 14 H 6.021155 5.609446 4.333741 4.374164 6.473001 15 H 5.212110 5.162150 4.130145 4.554111 6.165549 16 H 5.013180 4.906841 3.890343 4.290761 5.873721 11 12 13 14 15 11 H 0.000000 12 H 2.487262 0.000000 13 H 4.300571 2.463294 0.000000 14 H 7.099137 5.988015 3.660170 0.000000 15 H 6.237402 4.724939 2.298365 1.781786 0.000000 16 H 6.029183 4.684367 2.470202 1.788334 1.788674 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0242238 1.5575880 1.2025856 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1146553677 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.81D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000041 -0.000143 0.000084 Rot= 1.000000 -0.000036 0.000002 0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.770680020 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000184751 0.001789659 -0.000012872 2 6 -0.000202222 -0.003605488 -0.000159516 3 8 -0.000097284 0.003416398 0.000605356 4 6 0.000111343 -0.001597855 -0.000416617 5 6 0.000004981 0.000007727 -0.000000266 6 6 -0.000003745 -0.000000070 -0.000004649 7 6 -0.000000181 -0.000003458 -0.000001807 8 6 -0.000004657 0.000000895 -0.000008761 9 1 -0.000005187 -0.000004924 0.000000743 10 1 0.000000956 -0.000006089 -0.000000155 11 1 0.000004860 -0.000007145 -0.000006849 12 1 0.000005882 0.000000792 -0.000003001 13 1 0.000001029 0.000001628 -0.000004764 14 1 -0.000010719 0.000001413 0.000006688 15 1 0.000005480 0.000002350 0.000003051 16 1 0.000004715 0.000004171 0.000003419 ------------------------------------------------------------------- Cartesian Forces: Max 0.003605488 RMS 0.000804812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002325471 RMS 0.000361457 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 6 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.83D-08 DEPred=-1.05D-07 R= 9.33D-01 Trust test= 9.33D-01 RLast= 3.36D-03 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00744 0.01759 0.02076 0.02118 0.02129 Eigenvalues --- 0.02160 0.02175 0.02210 0.02386 0.03076 Eigenvalues --- 0.10356 0.10783 0.15455 0.15714 0.15997 Eigenvalues --- 0.16000 0.16004 0.16036 0.17355 0.18062 Eigenvalues --- 0.21690 0.21923 0.22665 0.24542 0.32826 Eigenvalues --- 0.33949 0.34052 0.34780 0.35145 0.35167 Eigenvalues --- 0.35264 0.35299 0.36047 0.41685 0.42054 Eigenvalues --- 0.43334 0.45596 0.46145 0.46584 0.47596 Eigenvalues --- 0.551351000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.92505296D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94093 0.05907 Iteration 1 RMS(Cart)= 0.00007949 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64520 0.00000 0.00000 0.00000 0.00001 2.64520 R2 2.64264 0.00000 0.00000 -0.00001 0.00000 2.64263 R3 2.04940 0.00000 0.00000 0.00001 0.00001 2.04941 R4 2.58512 -0.00003 0.00000 -0.00005 -0.00005 2.58508 R5 2.64996 -0.00001 0.00000 -0.00001 0.00000 2.64996 R6 2.68111 0.00000 0.00000 -0.00001 -0.00001 2.68110 R7 2.06343 0.00000 0.00000 -0.00001 -0.00001 2.06342 R8 2.07593 0.00000 0.00000 0.00001 0.00001 2.07594 R9 2.07468 0.00000 0.00000 0.00000 0.00000 2.07469 R10 2.63273 0.00001 0.00000 0.00001 0.00000 2.63273 R11 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R12 2.64399 0.00001 0.00000 0.00000 0.00001 2.64399 R13 2.05249 0.00000 0.00000 -0.00001 0.00000 2.05248 R14 2.62800 0.00000 0.00000 0.00000 -0.00001 2.62799 R15 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R16 2.05160 0.00000 0.00000 0.00001 0.00001 2.05160 A1 2.08512 -0.00001 0.00000 0.00000 0.00000 2.08512 A2 2.10899 0.00001 0.00000 0.00004 0.00004 2.10903 A3 2.08908 0.00000 0.00000 -0.00004 -0.00004 2.08904 A4 2.16979 0.00000 0.00001 0.00000 0.00001 2.16980 A5 2.09211 0.00002 0.00000 -0.00002 -0.00001 2.09210 A6 2.02053 0.00000 -0.00001 0.00002 0.00001 2.02054 A7 2.06037 -0.00001 0.00000 -0.00004 -0.00004 2.06033 A8 1.85036 -0.00001 -0.00002 -0.00006 -0.00008 1.85028 A9 1.95245 0.00001 0.00001 0.00002 0.00003 1.95248 A10 1.94526 0.00001 0.00002 0.00005 0.00006 1.94532 A11 1.90005 0.00000 0.00000 -0.00001 -0.00001 1.90004 A12 1.91122 0.00000 -0.00001 0.00001 0.00000 1.91121 A13 1.90326 0.00000 0.00000 0.00000 0.00000 1.90326 A14 2.11016 0.00000 0.00000 0.00001 0.00001 2.11017 A15 2.07755 0.00000 0.00000 -0.00001 -0.00001 2.07754 A16 2.09546 0.00000 0.00000 0.00000 0.00000 2.09546 A17 2.08081 0.00000 0.00000 -0.00002 -0.00001 2.08080 A18 2.10129 0.00000 0.00000 -0.00002 -0.00002 2.10127 A19 2.10109 0.00000 -0.00001 0.00003 0.00003 2.10111 A20 2.10394 0.00000 0.00000 0.00000 0.00000 2.10394 A21 2.09582 0.00001 0.00000 0.00004 0.00004 2.09586 A22 2.08342 0.00000 0.00000 -0.00004 -0.00003 2.08338 A23 2.09417 -0.00001 0.00000 0.00002 0.00002 2.09419 A24 2.06754 0.00001 0.00000 0.00000 0.00000 2.06754 A25 2.12147 0.00000 0.00000 -0.00002 -0.00002 2.12146 D1 3.11026 0.00041 -0.00001 -0.00002 -0.00002 3.11024 D2 0.01198 -0.00034 0.00001 -0.00001 0.00000 0.01197 D3 -0.03254 0.00045 0.00001 -0.00001 0.00000 -0.03254 D4 -3.13083 -0.00030 0.00003 -0.00001 0.00002 -3.13081 D5 -0.00834 0.00014 -0.00002 -0.00006 -0.00008 -0.00842 D6 3.13785 0.00009 0.00003 -0.00001 0.00003 3.13788 D7 3.13445 0.00010 -0.00004 -0.00006 -0.00010 3.13435 D8 -0.00254 0.00005 0.00002 -0.00001 0.00000 -0.00254 D9 0.31416 -0.00233 0.00000 0.00000 0.00000 0.31416 D10 -2.86914 -0.00161 -0.00002 -0.00001 -0.00002 -2.86916 D11 -0.00782 0.00034 0.00000 0.00006 0.00006 -0.00776 D12 3.13493 0.00028 -0.00002 0.00000 -0.00002 3.13491 D13 -3.10970 -0.00035 0.00002 0.00007 0.00008 -3.10961 D14 0.03305 -0.00040 0.00000 0.00000 0.00000 0.03305 D15 2.98672 0.00000 0.00009 -0.00024 -0.00014 2.98657 D16 -1.22765 -0.00001 0.00009 -0.00028 -0.00020 -1.22784 D17 0.90835 0.00000 0.00011 -0.00023 -0.00012 0.90822 D18 0.00045 0.00007 0.00001 0.00008 0.00009 0.00054 D19 -3.14106 -0.00002 0.00002 0.00013 0.00016 -3.14091 D20 3.13739 0.00011 -0.00004 0.00003 -0.00001 3.13738 D21 -0.00412 0.00003 -0.00003 0.00008 0.00005 -0.00407 D22 0.00382 -0.00007 0.00000 -0.00003 -0.00003 0.00379 D23 -3.14159 -0.00011 0.00002 -0.00002 0.00000 -3.14159 D24 -3.13785 0.00002 -0.00001 -0.00008 -0.00009 -3.13794 D25 -0.00008 -0.00002 0.00001 -0.00007 -0.00006 -0.00014 D26 -0.00014 -0.00013 -0.00001 -0.00004 -0.00005 -0.00019 D27 3.14026 -0.00008 0.00001 0.00003 0.00004 3.14030 D28 -3.13793 -0.00009 -0.00003 -0.00006 -0.00008 -3.13801 D29 0.00247 -0.00004 0.00000 0.00001 0.00001 0.00247 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000274 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-6.649530D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3998 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3984 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0845 -DE/DX = 0.0 ! ! R4 R(2,3) 1.368 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4023 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4188 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0919 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0985 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0979 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0871 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3991 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0861 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3907 -DE/DX = 0.0 ! ! R15 R(7,10) 1.087 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0857 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.4684 -DE/DX = 0.0 ! ! A2 A(2,1,13) 120.8361 -DE/DX = 0.0 ! ! A3 A(5,1,13) 119.6955 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.3199 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8694 -DE/DX = 0.0 ! ! A6 A(3,2,8) 115.7681 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.0503 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.018 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.8671 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.455 -DE/DX = 0.0 ! ! A11 A(14,4,15) 108.8647 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.5047 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.0487 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.9034 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.0351 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0611 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.2216 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.395 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.3834 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.547 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0817 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.3709 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.9871 -DE/DX = 0.0 ! ! A24 A(2,8,9) 118.4614 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.5515 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 178.2048 -DE/DX = 0.0004 ! ! D2 D(5,1,2,8) 0.6863 -DE/DX = -0.0003 ! ! D3 D(13,1,2,3) -1.8645 -DE/DX = 0.0004 ! ! D4 D(13,1,2,8) -179.3831 -DE/DX = -0.0003 ! ! D5 D(2,1,5,6) -0.4781 -DE/DX = 0.0001 ! ! D6 D(2,1,5,12) 179.7858 -DE/DX = 0.0001 ! ! D7 D(13,1,5,6) 179.5905 -DE/DX = 0.0001 ! ! D8 D(13,1,5,12) -0.1456 -DE/DX = 0.0001 ! ! D9 D(1,2,3,4) 18.0 -DE/DX = -0.0023 ! ! D10 D(8,2,3,4) -164.3893 -DE/DX = -0.0016 ! ! D11 D(1,2,8,7) -0.4481 -DE/DX = 0.0003 ! ! D12 D(1,2,8,9) 179.6181 -DE/DX = 0.0003 ! ! D13 D(3,2,8,7) -178.1725 -DE/DX = -0.0003 ! ! D14 D(3,2,8,9) 1.8937 -DE/DX = -0.0004 ! ! D15 D(2,3,4,14) 171.1263 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -70.339 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 52.0445 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) 0.0258 -DE/DX = 0.0001 ! ! D19 D(1,5,6,11) -179.9696 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.7592 -DE/DX = 0.0001 ! ! D21 D(12,5,6,11) -0.2362 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.219 -DE/DX = -0.0001 ! ! D23 D(5,6,7,10) -179.9999 -DE/DX = -0.0001 ! ! D24 D(11,6,7,8) -179.7856 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.0046 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) -0.0078 -DE/DX = -0.0001 ! ! D27 D(6,7,8,9) 179.9239 -DE/DX = -0.0001 ! ! D28 D(10,7,8,2) -179.7904 -DE/DX = -0.0001 ! ! D29 D(10,7,8,9) 0.1413 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01414396 RMS(Int)= 0.00480262 Iteration 2 RMS(Cart)= 0.00023190 RMS(Int)= 0.00480015 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00480015 Iteration 1 RMS(Cart)= 0.00579531 RMS(Int)= 0.00196117 Iteration 2 RMS(Cart)= 0.00237077 RMS(Int)= 0.00218524 Iteration 3 RMS(Cart)= 0.00096894 RMS(Int)= 0.00238529 Iteration 4 RMS(Cart)= 0.00039588 RMS(Int)= 0.00248040 Iteration 5 RMS(Cart)= 0.00016172 RMS(Int)= 0.00252117 Iteration 6 RMS(Cart)= 0.00006606 RMS(Int)= 0.00253812 Iteration 7 RMS(Cart)= 0.00002699 RMS(Int)= 0.00254510 Iteration 8 RMS(Cart)= 0.00001102 RMS(Int)= 0.00254795 Iteration 9 RMS(Cart)= 0.00000450 RMS(Int)= 0.00254912 Iteration 10 RMS(Cart)= 0.00000184 RMS(Int)= 0.00254960 Iteration 11 RMS(Cart)= 0.00000075 RMS(Int)= 0.00254980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008600 -0.131240 -0.017278 2 6 0 0.004552 -0.109314 1.382381 3 8 0 1.132664 -0.238562 2.145279 4 6 0 2.382663 0.058522 1.543361 5 6 0 -1.228045 -0.041089 -0.695821 6 6 0 -2.429799 0.055656 0.002116 7 6 0 -2.408453 0.060574 1.400980 8 6 0 -1.203266 -0.023061 2.089823 9 1 0 -1.168077 -0.021311 3.174913 10 1 0 -3.337966 0.132704 1.959824 11 1 0 -3.372336 0.124014 -0.533262 12 1 0 -1.229093 -0.053027 -1.782831 13 1 0 0.914411 -0.215101 -0.580462 14 1 0 3.116155 0.049354 2.352211 15 1 0 2.667183 -0.695992 0.797224 16 1 0 2.374250 1.047874 1.067321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399892 0.000000 3 O 2.447581 1.367974 0.000000 4 C 2.861773 2.389455 1.418825 0.000000 5 C 1.398425 2.417204 3.699161 4.249832 0.000000 6 C 2.428479 2.803286 4.167836 5.053241 1.393086 7 C 2.794198 2.419050 3.630835 4.793231 2.408375 8 C 2.424625 1.402405 2.346504 3.628245 2.785813 9 H 3.398022 2.143823 2.529971 3.908464 3.871249 10 H 3.881144 3.400654 4.489851 5.736249 3.396237 11 H 3.412640 3.889409 5.253671 6.118551 2.156772 12 H 2.147765 3.397589 4.587195 4.911291 1.087076 13 H 1.084508 2.166052 2.734565 2.596393 2.152605 14 H 3.925708 3.263099 2.014933 1.091940 5.307613 15 H 2.853450 2.788584 2.093142 1.098618 4.222663 16 H 2.871348 2.655901 2.087690 1.097954 4.155844 6 7 8 9 10 6 C 0.000000 7 C 1.399036 0.000000 8 C 2.422623 1.390674 0.000000 9 H 3.415335 2.166120 1.085662 0.000000 10 H 2.159474 1.086971 2.144320 2.491702 0.000000 11 H 1.086129 2.162033 3.406915 4.316299 2.493338 12 H 2.153959 3.397123 3.872856 4.958221 4.299920 13 H 3.405356 3.878599 3.413482 4.298505 4.965555 14 H 6.023337 5.605912 4.327989 4.363081 6.466575 15 H 5.213099 5.167106 4.135701 4.562655 6.172535 16 H 5.019765 4.894929 3.871825 4.258307 5.853504 11 12 13 14 15 11 H 0.000000 12 H 2.487218 0.000000 13 H 4.300398 2.463041 0.000000 14 H 7.101551 5.999186 3.676708 0.000000 15 H 6.238460 4.717103 2.280676 1.781881 0.000000 16 H 6.036441 4.724344 2.537996 1.788409 1.788807 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0237346 1.5553878 1.2028513 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0600441174 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.81D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000070 -0.010439 -0.004140 Rot= 0.999999 0.000007 -0.000206 0.000996 Ang= 0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.770396395 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000325013 0.002483284 0.000018132 2 6 -0.001121157 -0.005313016 -0.000216774 3 8 0.000060053 0.004080395 0.000968766 4 6 0.000214642 -0.001802252 -0.000823248 5 6 0.000247673 0.000027830 -0.000078786 6 6 -0.000080139 -0.000074782 0.000133165 7 6 -0.000163352 -0.000018176 -0.000033125 8 6 0.000253518 0.000493214 -0.000027410 9 1 0.000004904 0.000033041 0.000002965 10 1 -0.000009201 -0.000012440 -0.000006916 11 1 0.000002884 0.000027075 -0.000005647 12 1 0.000008605 -0.000006868 -0.000005588 13 1 0.000135012 0.000107038 0.000023232 14 1 0.000044481 -0.000015277 -0.000034723 15 1 0.000197082 0.000070553 0.000169638 16 1 -0.000120018 -0.000079618 -0.000083682 ------------------------------------------------------------------- Cartesian Forces: Max 0.005313016 RMS 0.001098666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003001491 RMS 0.000486754 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 7 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00744 0.01759 0.02077 0.02118 0.02129 Eigenvalues --- 0.02160 0.02175 0.02210 0.02386 0.03078 Eigenvalues --- 0.10355 0.10783 0.15455 0.15714 0.15997 Eigenvalues --- 0.16000 0.16004 0.16036 0.17354 0.18062 Eigenvalues --- 0.21689 0.21922 0.22657 0.24527 0.32823 Eigenvalues --- 0.33949 0.34052 0.34780 0.35145 0.35167 Eigenvalues --- 0.35264 0.35299 0.36046 0.41685 0.42053 Eigenvalues --- 0.43334 0.45596 0.46145 0.46584 0.47594 Eigenvalues --- 0.551331000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.11238312D-05 EMin= 7.43954924D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01041745 RMS(Int)= 0.00010843 Iteration 2 RMS(Cart)= 0.00011982 RMS(Int)= 0.00000541 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000541 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64541 -0.00017 0.00000 -0.00015 -0.00015 2.64527 R2 2.64264 -0.00012 0.00000 -0.00046 -0.00046 2.64218 R3 2.04942 0.00009 0.00000 0.00026 0.00026 2.04969 R4 2.58510 0.00022 0.00000 0.00045 0.00045 2.58555 R5 2.65016 -0.00016 0.00000 -0.00075 -0.00075 2.64942 R6 2.68119 0.00025 0.00000 0.00076 0.00076 2.68195 R7 2.06347 0.00000 0.00000 0.00005 0.00005 2.06352 R8 2.07609 -0.00011 0.00000 -0.00007 -0.00007 2.07602 R9 2.07483 -0.00004 0.00000 -0.00033 -0.00033 2.07450 R10 2.63255 0.00022 0.00000 0.00062 0.00062 2.63317 R11 2.05428 0.00000 0.00000 0.00002 0.00002 2.05430 R12 2.64379 0.00003 0.00000 -0.00008 -0.00008 2.64372 R13 2.05249 0.00000 0.00000 -0.00002 -0.00002 2.05247 R14 2.62799 0.00011 0.00000 0.00044 0.00044 2.62844 R15 2.05408 0.00000 0.00000 -0.00001 -0.00001 2.05407 R16 2.05160 0.00000 0.00000 0.00004 0.00004 2.05165 A1 2.08555 -0.00005 0.00000 -0.00016 -0.00016 2.08539 A2 2.10880 -0.00006 0.00000 -0.00059 -0.00059 2.10822 A3 2.08883 0.00011 0.00000 0.00075 0.00075 2.08957 A4 2.16985 -0.00049 0.00000 -0.00209 -0.00211 2.16774 A5 2.09121 0.00025 0.00000 0.00090 0.00088 2.09208 A6 2.02053 0.00030 0.00000 0.00182 0.00180 2.02233 A7 2.06027 -0.00037 0.00000 -0.00156 -0.00156 2.05871 A8 1.85021 0.00006 0.00000 0.00003 0.00003 1.85024 A9 1.95248 0.00024 0.00000 0.00091 0.00091 1.95339 A10 1.94535 -0.00015 0.00000 -0.00030 -0.00030 1.94506 A11 1.90007 -0.00019 0.00000 -0.00124 -0.00124 1.89883 A12 1.91121 0.00007 0.00000 0.00064 0.00064 1.91185 A13 1.90326 -0.00004 0.00000 -0.00007 -0.00007 1.90319 A14 2.11021 -0.00006 0.00000 -0.00034 -0.00034 2.10986 A15 2.07753 0.00003 0.00000 0.00032 0.00032 2.07785 A16 2.09544 0.00004 0.00000 0.00002 0.00002 2.09546 A17 2.08062 0.00005 0.00000 0.00034 0.00033 2.08095 A18 2.10137 -0.00003 0.00000 -0.00037 -0.00037 2.10100 A19 2.10120 -0.00003 0.00000 0.00003 0.00003 2.10123 A20 2.10398 -0.00008 0.00000 -0.00019 -0.00019 2.10380 A21 2.09584 0.00004 0.00000 0.00028 0.00028 2.09612 A22 2.08336 0.00005 0.00000 -0.00009 -0.00009 2.08326 A23 2.09463 -0.00010 0.00000 -0.00042 -0.00042 2.09421 A24 2.06732 0.00004 0.00000 0.00035 0.00035 2.06766 A25 2.12124 0.00005 0.00000 0.00008 0.00008 2.12132 D1 3.09918 0.00069 0.00000 0.00542 0.00540 3.10459 D2 0.02107 -0.00060 0.00000 -0.00708 -0.00708 0.01399 D3 -0.04464 0.00071 0.00000 0.00619 0.00618 -0.03846 D4 -3.12275 -0.00058 0.00000 -0.00631 -0.00631 -3.12906 D5 -0.01215 0.00023 0.00000 0.00183 0.00183 -0.01032 D6 3.13546 0.00015 0.00000 0.00182 0.00182 3.13727 D7 3.13165 0.00021 0.00000 0.00106 0.00106 3.13271 D8 -0.00393 0.00013 0.00000 0.00105 0.00105 -0.00288 D9 0.37699 -0.00300 0.00000 0.00000 0.00000 0.37699 D10 -2.82576 -0.00176 0.00000 0.01202 0.01201 -2.81374 D11 -0.01677 0.00062 0.00000 0.00817 0.00818 -0.00859 D12 3.12727 0.00051 0.00000 0.00637 0.00637 3.13364 D13 -3.10015 -0.00054 0.00000 -0.00315 -0.00316 -3.10331 D14 0.04389 -0.00065 0.00000 -0.00496 -0.00497 0.03892 D15 2.98657 -0.00015 0.00000 -0.02570 -0.02570 2.96087 D16 -1.22785 -0.00021 0.00000 -0.02667 -0.02667 -1.25452 D17 0.90824 -0.00019 0.00000 -0.02632 -0.02632 0.88192 D18 -0.00124 0.00015 0.00000 0.00238 0.00238 0.00114 D19 -3.14025 -0.00005 0.00000 0.00049 0.00049 -3.13976 D20 3.13427 0.00022 0.00000 0.00240 0.00239 3.13667 D21 -0.00474 0.00003 0.00000 0.00050 0.00050 -0.00424 D22 0.00571 -0.00014 0.00000 -0.00131 -0.00131 0.00440 D23 -3.13864 -0.00021 0.00000 -0.00292 -0.00292 -3.14156 D24 -3.13847 0.00006 0.00000 0.00058 0.00059 -3.13788 D25 0.00037 -0.00002 0.00000 -0.00103 -0.00103 -0.00065 D26 0.00330 -0.00025 0.00000 -0.00397 -0.00397 -0.00067 D27 -3.14081 -0.00014 0.00000 -0.00210 -0.00211 3.14027 D28 -3.13556 -0.00017 0.00000 -0.00237 -0.00237 -3.13793 D29 0.00351 -0.00006 0.00000 -0.00050 -0.00051 0.00301 Item Value Threshold Converged? Maximum Force 0.000484 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.046151 0.001800 NO RMS Displacement 0.010421 0.001200 NO Predicted change in Energy=-1.560623D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007945 -0.133253 -0.016085 2 6 0 0.003669 -0.119217 1.383611 3 8 0 1.133308 -0.248375 2.144694 4 6 0 2.380760 0.057983 1.541196 5 6 0 -1.226409 -0.037740 -0.695155 6 6 0 -2.428584 0.058781 0.002746 7 6 0 -2.408162 0.060891 1.401591 8 6 0 -1.203297 -0.026866 2.090956 9 1 0 -1.168394 -0.025414 3.176078 10 1 0 -3.337606 0.135531 1.960211 11 1 0 -3.370535 0.130882 -0.533150 12 1 0 -1.226913 -0.045240 -1.782217 13 1 0 0.915979 -0.215875 -0.578224 14 1 0 3.111867 0.073776 2.352135 15 1 0 2.680487 -0.704423 0.809223 16 1 0 2.358019 1.038559 1.048170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399815 0.000000 3 O 2.446359 1.368215 0.000000 4 C 2.857902 2.388890 1.419226 0.000000 5 C 1.398182 2.416816 3.698292 4.245244 0.000000 6 C 2.428317 2.802557 4.167656 5.049418 1.393415 7 C 2.794376 2.418613 3.631784 4.790957 2.408861 8 C 2.424831 1.402010 2.347696 3.626969 2.786228 9 H 3.398261 2.143705 2.532054 3.908490 3.871687 10 H 3.881318 3.400218 4.491156 5.734222 3.396784 11 H 3.412351 3.888673 5.253502 6.114379 2.156839 12 H 2.147756 3.397393 4.586124 4.906225 1.087089 13 H 1.084648 2.165745 2.731770 2.590854 2.152958 14 H 3.922314 3.261315 2.015319 1.091965 5.302739 15 H 2.869674 2.799597 2.094093 1.098583 4.239275 16 H 2.846677 2.644983 2.087698 1.097779 4.128647 6 7 8 9 10 6 C 0.000000 7 C 1.398995 0.000000 8 C 2.422661 1.390908 0.000000 9 H 3.415436 2.166398 1.085684 0.000000 10 H 2.159602 1.086965 2.144468 2.491930 0.000000 11 H 1.086120 2.162010 3.407014 4.316507 2.493583 12 H 2.154281 3.397535 3.873289 4.958681 4.300403 13 H 3.405739 3.878940 3.413441 4.298334 4.965896 14 H 6.018010 5.601287 4.324232 4.359972 6.461665 15 H 5.228335 5.179860 4.145564 4.569130 6.184475 16 H 4.996443 4.878240 3.860765 4.253895 5.838444 11 12 13 14 15 11 H 0.000000 12 H 2.487228 0.000000 13 H 4.300753 2.463880 0.000000 14 H 7.095750 5.994334 3.673258 0.000000 15 H 6.254164 4.734750 2.297210 1.781084 0.000000 16 H 6.011721 4.694407 2.509630 1.788691 1.788593 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0191213 1.5567477 1.2037608 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0916591159 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.81D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000184 -0.000737 0.000486 Rot= 1.000000 -0.000904 -0.000044 0.000276 Ang= -0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.770411952 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000265908 0.002101512 -0.000044931 2 6 -0.000474549 -0.004173329 -0.000321607 3 8 -0.000051721 0.003946347 0.000830534 4 6 0.000274749 -0.001866810 -0.000521117 5 6 -0.000017658 -0.000030224 -0.000021341 6 6 0.000034614 -0.000012368 0.000018775 7 6 -0.000018721 0.000003539 -0.000025528 8 6 0.000024371 -0.000027719 0.000050723 9 1 0.000000885 -0.000000420 -0.000016151 10 1 -0.000017363 -0.000004197 -0.000029029 11 1 -0.000014062 0.000024633 0.000004985 12 1 -0.000003773 0.000000467 0.000007931 13 1 0.000014468 0.000007494 0.000041160 14 1 0.000053589 0.000020863 -0.000005403 15 1 -0.000035177 0.000013311 0.000014781 16 1 -0.000035561 -0.000003098 0.000016220 ------------------------------------------------------------------- Cartesian Forces: Max 0.004173329 RMS 0.000939322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002716013 RMS 0.000423227 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 7 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.56D-05 DEPred=-1.56D-05 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 5.08D-02 DXNew= 5.0454D-01 1.5253D-01 Trust test= 9.97D-01 RLast= 5.08D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00749 0.01773 0.02081 0.02113 0.02129 Eigenvalues --- 0.02160 0.02174 0.02215 0.02377 0.03064 Eigenvalues --- 0.10385 0.10782 0.15456 0.15710 0.15990 Eigenvalues --- 0.15998 0.16000 0.16036 0.17348 0.18147 Eigenvalues --- 0.21661 0.21922 0.22661 0.24409 0.32768 Eigenvalues --- 0.33952 0.34045 0.34779 0.35144 0.35167 Eigenvalues --- 0.35265 0.35299 0.36033 0.41698 0.41987 Eigenvalues --- 0.43348 0.45580 0.46154 0.46524 0.47553 Eigenvalues --- 0.552391000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.09203476D-07 EMin= 7.48696988D-03 Quartic linear search produced a step of -0.00099. Iteration 1 RMS(Cart)= 0.00037034 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64527 -0.00002 0.00000 -0.00002 -0.00002 2.64525 R2 2.64218 0.00002 0.00000 0.00003 0.00003 2.64221 R3 2.04969 -0.00001 0.00000 -0.00003 -0.00003 2.04966 R4 2.58555 0.00015 0.00000 0.00028 0.00028 2.58583 R5 2.64942 0.00000 0.00000 0.00001 0.00001 2.64943 R6 2.68195 0.00005 0.00000 0.00013 0.00013 2.68207 R7 2.06352 0.00003 0.00000 0.00007 0.00007 2.06358 R8 2.07602 -0.00002 0.00000 -0.00007 -0.00007 2.07595 R9 2.07450 -0.00001 0.00000 -0.00003 -0.00003 2.07448 R10 2.63317 0.00000 0.00000 -0.00001 -0.00001 2.63317 R11 2.05430 -0.00001 0.00000 -0.00003 -0.00003 2.05427 R12 2.64372 -0.00002 0.00000 -0.00005 -0.00005 2.64367 R13 2.05247 0.00001 0.00000 0.00003 0.00003 2.05250 R14 2.62844 0.00004 0.00000 0.00007 0.00007 2.62851 R15 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R16 2.05165 -0.00001 0.00000 -0.00004 -0.00004 2.05160 A1 2.08539 -0.00002 0.00000 -0.00001 -0.00001 2.08538 A2 2.10822 -0.00003 0.00000 -0.00026 -0.00026 2.10796 A3 2.08957 0.00005 0.00000 0.00027 0.00027 2.08984 A4 2.16774 -0.00003 0.00000 -0.00015 -0.00015 2.16759 A5 2.09208 0.00006 0.00000 0.00012 0.00012 2.09220 A6 2.02233 0.00001 0.00000 0.00004 0.00004 2.02237 A7 2.05871 0.00007 0.00000 0.00023 0.00023 2.05894 A8 1.85024 0.00010 0.00000 0.00060 0.00060 1.85085 A9 1.95339 -0.00005 0.00000 -0.00026 -0.00026 1.95313 A10 1.94506 -0.00007 0.00000 -0.00037 -0.00037 1.94468 A11 1.89883 0.00000 0.00000 0.00011 0.00011 1.89894 A12 1.91185 -0.00001 0.00000 -0.00003 -0.00003 1.91182 A13 1.90319 0.00002 0.00000 -0.00002 -0.00002 1.90317 A14 2.10986 -0.00002 0.00000 -0.00009 -0.00009 2.10977 A15 2.07785 0.00002 0.00000 0.00009 0.00009 2.07794 A16 2.09546 0.00000 0.00000 0.00000 0.00000 2.09546 A17 2.08095 0.00003 0.00000 0.00011 0.00011 2.08106 A18 2.10100 0.00000 0.00000 0.00006 0.00006 2.10106 A19 2.10123 -0.00003 0.00000 -0.00017 -0.00017 2.10107 A20 2.10380 0.00000 0.00000 0.00001 0.00001 2.10380 A21 2.09612 -0.00003 0.00000 -0.00019 -0.00019 2.09593 A22 2.08326 0.00003 0.00000 0.00018 0.00018 2.08344 A23 2.09421 -0.00004 0.00000 -0.00013 -0.00013 2.09408 A24 2.06766 0.00002 0.00000 0.00004 0.00004 2.06770 A25 2.12132 0.00003 0.00000 0.00008 0.00008 2.12140 D1 3.10459 0.00048 -0.00001 0.00017 0.00016 3.10475 D2 0.01399 -0.00039 0.00001 -0.00003 -0.00002 0.01397 D3 -0.03846 0.00053 -0.00001 0.00027 0.00027 -0.03819 D4 -3.12906 -0.00035 0.00001 0.00008 0.00009 -3.12897 D5 -0.01032 0.00017 0.00000 0.00047 0.00047 -0.00985 D6 3.13727 0.00010 0.00000 0.00010 0.00010 3.13737 D7 3.13271 0.00013 0.00000 0.00037 0.00037 3.13307 D8 -0.00288 0.00006 0.00000 -0.00001 -0.00001 -0.00289 D9 0.37699 -0.00272 0.00000 0.00000 0.00000 0.37699 D10 -2.81374 -0.00187 -0.00001 0.00019 0.00018 -2.81357 D11 -0.00859 0.00038 -0.00001 -0.00035 -0.00036 -0.00895 D12 3.13364 0.00033 -0.00001 0.00008 0.00007 3.13371 D13 -3.10331 -0.00042 0.00000 -0.00052 -0.00052 -3.10383 D14 0.03892 -0.00047 0.00000 -0.00009 -0.00009 0.03883 D15 2.96087 -0.00001 0.00003 -0.00008 -0.00005 2.96082 D16 -1.25452 0.00004 0.00003 0.00028 0.00031 -1.25422 D17 0.88192 -0.00003 0.00003 -0.00021 -0.00018 0.88174 D18 0.00114 0.00006 0.00000 -0.00053 -0.00053 0.00060 D19 -3.13976 -0.00005 0.00000 -0.00080 -0.00080 -3.14057 D20 3.13667 0.00013 0.00000 -0.00016 -0.00016 3.13651 D21 -0.00424 0.00002 0.00000 -0.00043 -0.00043 -0.00466 D22 0.00440 -0.00008 0.00000 0.00015 0.00015 0.00455 D23 -3.14156 -0.00013 0.00000 0.00010 0.00010 -3.14145 D24 -3.13788 0.00003 0.00000 0.00042 0.00042 -3.13746 D25 -0.00065 -0.00001 0.00000 0.00037 0.00037 -0.00028 D26 -0.00067 -0.00014 0.00000 0.00029 0.00029 -0.00038 D27 3.14027 -0.00009 0.00000 -0.00015 -0.00015 3.14012 D28 -3.13793 -0.00010 0.00000 0.00034 0.00034 -3.13759 D29 0.00301 -0.00005 0.00000 -0.00010 -0.00010 0.00290 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.001639 0.001800 YES RMS Displacement 0.000370 0.001200 YES Predicted change in Energy=-1.560158D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3998 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3982 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0846 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3682 -DE/DX = 0.0002 ! ! R5 R(2,8) 1.402 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4192 -DE/DX = 0.0 ! ! R7 R(4,14) 1.092 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0986 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0978 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3934 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0871 -DE/DX = 0.0 ! ! R12 R(6,7) 1.399 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0861 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3909 -DE/DX = 0.0 ! ! R15 R(7,10) 1.087 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0857 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.4843 -DE/DX = 0.0 ! ! A2 A(2,1,13) 120.7919 -DE/DX = 0.0 ! ! A3 A(5,1,13) 119.7238 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 124.2022 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8676 -DE/DX = 0.0001 ! ! A6 A(3,2,8) 115.8708 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.9555 -DE/DX = 0.0001 ! ! A8 A(3,4,14) 106.0112 -DE/DX = 0.0001 ! ! A9 A(3,4,15) 111.921 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.4435 -DE/DX = -0.0001 ! ! A11 A(14,4,15) 108.7949 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.5409 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.045 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.8862 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.0519 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.061 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.2297 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.3784 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.3919 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.5386 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0988 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.3621 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.9892 -DE/DX = 0.0 ! ! A24 A(2,8,9) 118.4683 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.5424 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 177.8797 -DE/DX = 0.0005 ! ! D2 D(5,1,2,8) 0.8013 -DE/DX = -0.0004 ! ! D3 D(13,1,2,3) -2.2035 -DE/DX = 0.0005 ! ! D4 D(13,1,2,8) -179.2819 -DE/DX = -0.0003 ! ! D5 D(2,1,5,6) -0.5915 -DE/DX = 0.0002 ! ! D6 D(2,1,5,12) 179.7525 -DE/DX = 0.0001 ! ! D7 D(13,1,5,6) 179.4908 -DE/DX = 0.0001 ! ! D8 D(13,1,5,12) -0.1652 -DE/DX = 0.0001 ! ! D9 D(1,2,3,4) 21.6 -DE/DX = -0.0027 ! ! D10 D(8,2,3,4) -161.2157 -DE/DX = -0.0019 ! ! D11 D(1,2,8,7) -0.4921 -DE/DX = 0.0004 ! ! D12 D(1,2,8,9) 179.5444 -DE/DX = 0.0003 ! ! D13 D(3,2,8,7) -177.8068 -DE/DX = -0.0004 ! ! D14 D(3,2,8,9) 2.2297 -DE/DX = -0.0005 ! ! D15 D(2,3,4,14) 169.6455 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -71.8788 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 50.5303 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) 0.0652 -DE/DX = 0.0001 ! ! D19 D(1,5,6,11) -179.8953 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.7177 -DE/DX = 0.0001 ! ! D21 D(12,5,6,11) -0.2427 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.2522 -DE/DX = -0.0001 ! ! D23 D(5,6,7,10) -179.9979 -DE/DX = -0.0001 ! ! D24 D(11,6,7,8) -179.7874 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.0375 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) -0.0384 -DE/DX = -0.0001 ! ! D27 D(6,7,8,9) 179.924 -DE/DX = -0.0001 ! ! D28 D(10,7,8,2) -179.7902 -DE/DX = -0.0001 ! ! D29 D(10,7,8,9) 0.1722 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01421931 RMS(Int)= 0.00480269 Iteration 2 RMS(Cart)= 0.00023003 RMS(Int)= 0.00480024 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00480024 Iteration 1 RMS(Cart)= 0.00582844 RMS(Int)= 0.00196124 Iteration 2 RMS(Cart)= 0.00238472 RMS(Int)= 0.00218532 Iteration 3 RMS(Cart)= 0.00097472 RMS(Int)= 0.00238539 Iteration 4 RMS(Cart)= 0.00039826 RMS(Int)= 0.00248050 Iteration 5 RMS(Cart)= 0.00016270 RMS(Int)= 0.00252127 Iteration 6 RMS(Cart)= 0.00006646 RMS(Int)= 0.00253823 Iteration 7 RMS(Cart)= 0.00002715 RMS(Int)= 0.00254521 Iteration 8 RMS(Cart)= 0.00001109 RMS(Int)= 0.00254806 Iteration 9 RMS(Cart)= 0.00000453 RMS(Int)= 0.00254923 Iteration 10 RMS(Cart)= 0.00000185 RMS(Int)= 0.00254971 Iteration 11 RMS(Cart)= 0.00000076 RMS(Int)= 0.00254991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011387 -0.153693 -0.022936 2 6 0 0.006070 -0.128808 1.376666 3 8 0 1.135579 -0.278329 2.134495 4 6 0 2.380952 0.068439 1.548556 5 6 0 -1.230993 -0.048308 -0.698524 6 6 0 -2.429589 0.064869 0.002793 7 6 0 -2.404557 0.070999 1.401407 8 6 0 -1.198384 -0.026757 2.087203 9 1 0 -1.160301 -0.024131 3.172195 10 1 0 -3.331569 0.155724 1.962635 11 1 0 -3.372586 0.144699 -0.530199 12 1 0 -1.235348 -0.062181 -1.785504 13 1 0 0.909513 -0.251434 -0.587589 14 1 0 3.110359 0.057141 2.361179 15 1 0 2.690781 -0.657648 0.784504 16 1 0 2.347702 1.069418 1.098900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399932 0.000000 3 O 2.446543 1.368375 0.000000 4 C 2.870925 2.389250 1.419340 0.000000 5 C 1.398201 2.417275 3.698590 4.255484 0.000000 6 C 2.428196 2.803119 4.168017 5.052791 1.393301 7 C 2.794012 2.419021 3.632081 4.787772 2.408568 8 C 2.424410 1.402137 2.347958 3.620890 2.786002 9 H 3.397889 2.143666 2.532291 3.896824 3.871440 10 H 3.880959 3.400611 4.491475 5.728174 3.396442 11 H 3.412333 3.889249 5.253865 6.118025 2.156851 12 H 2.147813 3.397775 4.586328 4.920431 1.087077 13 H 1.084640 2.165536 2.731588 2.613535 2.152983 14 H 3.933669 3.261971 2.015858 1.092025 5.312273 15 H 2.864897 2.799643 2.094043 1.098623 4.236859 16 H 2.884409 2.645022 2.087613 1.097842 4.157776 6 7 8 9 10 6 C 0.000000 7 C 1.398851 0.000000 8 C 2.422608 1.390945 0.000000 9 H 3.415277 2.166313 1.085663 0.000000 10 H 2.159352 1.086971 2.144597 2.491945 0.000000 11 H 1.086138 2.161854 3.406956 4.316298 2.493195 12 H 2.154150 3.397233 3.873046 4.958412 4.300020 13 H 3.405614 3.878548 3.412950 4.297880 4.965501 14 H 6.021052 5.597826 4.318259 4.347745 6.454998 15 H 5.229846 5.184011 4.149777 4.575286 6.190175 16 H 5.003307 4.865421 3.840973 4.219063 5.816786 11 12 13 14 15 11 H 0.000000 12 H 2.487243 0.000000 13 H 4.300766 2.463990 0.000000 14 H 7.099036 6.007860 3.692448 0.000000 15 H 6.255927 4.730117 2.284855 1.781256 0.000000 16 H 6.019200 4.736935 2.580171 1.788771 1.788660 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0184134 1.5540375 1.2039854 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0193370041 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.81D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000101 -0.010449 -0.004879 Rot= 0.999999 0.000020 -0.000241 0.000973 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.770090168 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000417122 0.002735144 0.000009320 2 6 -0.001383658 -0.005826565 -0.000320869 3 8 0.000100642 0.004501421 0.001282159 4 6 0.000262669 -0.001982749 -0.001048897 5 6 0.000281322 0.000032387 -0.000095320 6 6 -0.000079392 -0.000081331 0.000154021 7 6 -0.000182066 -0.000000519 -0.000036041 8 6 0.000311282 0.000502412 -0.000016344 9 1 0.000007918 0.000027821 0.000001389 10 1 -0.000014204 -0.000015327 -0.000014736 11 1 -0.000001248 0.000028039 -0.000001887 12 1 0.000005680 -0.000005873 -0.000004522 13 1 0.000155474 0.000090558 0.000040256 14 1 0.000038562 -0.000010992 -0.000029193 15 1 0.000168400 0.000075992 0.000145766 16 1 -0.000088504 -0.000070418 -0.000065103 ------------------------------------------------------------------- Cartesian Forces: Max 0.005826565 RMS 0.001218434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003333611 RMS 0.000540841 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 8 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00749 0.01773 0.02081 0.02114 0.02129 Eigenvalues --- 0.02160 0.02174 0.02215 0.02377 0.03066 Eigenvalues --- 0.10387 0.10782 0.15456 0.15710 0.15990 Eigenvalues --- 0.15998 0.16000 0.16036 0.17348 0.18148 Eigenvalues --- 0.21660 0.21921 0.22653 0.24392 0.32764 Eigenvalues --- 0.33952 0.34045 0.34779 0.35144 0.35167 Eigenvalues --- 0.35265 0.35299 0.36032 0.41697 0.41986 Eigenvalues --- 0.43347 0.45580 0.46154 0.46524 0.47551 Eigenvalues --- 0.552351000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.81819317D-05 EMin= 7.48630037D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00903314 RMS(Int)= 0.00007599 Iteration 2 RMS(Cart)= 0.00008661 RMS(Int)= 0.00000606 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000606 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64549 -0.00021 0.00000 -0.00020 -0.00020 2.64529 R2 2.64222 -0.00015 0.00000 -0.00048 -0.00048 2.64174 R3 2.04967 0.00010 0.00000 0.00023 0.00023 2.04990 R4 2.58585 0.00028 0.00000 0.00089 0.00089 2.58674 R5 2.64965 -0.00019 0.00000 -0.00080 -0.00080 2.64885 R6 2.68216 0.00027 0.00000 0.00093 0.00093 2.68309 R7 2.06363 0.00000 0.00000 0.00010 0.00010 2.06373 R8 2.07610 -0.00010 0.00000 -0.00015 -0.00015 2.07594 R9 2.07462 -0.00004 0.00000 -0.00033 -0.00033 2.07429 R10 2.63296 0.00024 0.00000 0.00066 0.00066 2.63361 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05427 R12 2.64345 0.00004 0.00000 -0.00012 -0.00012 2.64332 R13 2.05250 0.00000 0.00000 0.00002 0.00002 2.05252 R14 2.62851 0.00013 0.00000 0.00055 0.00055 2.62905 R15 2.05408 0.00000 0.00000 -0.00001 -0.00001 2.05407 R16 2.05161 0.00000 0.00000 0.00000 0.00000 2.05160 A1 2.08588 -0.00006 0.00000 -0.00017 -0.00017 2.08571 A2 2.10771 -0.00008 0.00000 -0.00095 -0.00095 2.10675 A3 2.08960 0.00014 0.00000 0.00112 0.00112 2.09072 A4 2.16764 -0.00059 0.00000 -0.00241 -0.00243 2.16521 A5 2.09118 0.00031 0.00000 0.00113 0.00111 2.09229 A6 2.02235 0.00036 0.00000 0.00201 0.00199 2.02434 A7 2.05889 -0.00049 0.00000 -0.00155 -0.00155 2.05734 A8 1.85078 0.00004 0.00000 0.00044 0.00044 1.85123 A9 1.95313 0.00022 0.00000 0.00071 0.00071 1.95384 A10 1.94472 -0.00012 0.00000 -0.00055 -0.00055 1.94418 A11 1.89897 -0.00016 0.00000 -0.00100 -0.00100 1.89797 A12 1.91182 0.00005 0.00000 0.00046 0.00046 1.91228 A13 1.90317 -0.00004 0.00000 -0.00007 -0.00007 1.90310 A14 2.10981 -0.00008 0.00000 -0.00050 -0.00051 2.10930 A15 2.07793 0.00004 0.00000 0.00046 0.00046 2.07839 A16 2.09543 0.00004 0.00000 0.00005 0.00005 2.09547 A17 2.08085 0.00007 0.00000 0.00051 0.00050 2.08135 A18 2.10116 -0.00003 0.00000 -0.00030 -0.00030 2.10086 A19 2.10117 -0.00004 0.00000 -0.00020 -0.00020 2.10097 A20 2.10385 -0.00009 0.00000 -0.00019 -0.00019 2.10366 A21 2.09591 0.00003 0.00000 0.00002 0.00002 2.09594 A22 2.08341 0.00006 0.00000 0.00016 0.00016 2.08358 A23 2.09459 -0.00013 0.00000 -0.00064 -0.00063 2.09395 A24 2.06745 0.00006 0.00000 0.00042 0.00042 2.06787 A25 2.12115 0.00007 0.00000 0.00022 0.00022 2.12137 D1 3.09372 0.00076 0.00000 0.00588 0.00587 3.09959 D2 0.02306 -0.00065 0.00000 -0.00708 -0.00709 0.01597 D3 -0.05027 0.00079 0.00000 0.00657 0.00656 -0.04371 D4 -3.12093 -0.00062 0.00000 -0.00640 -0.00640 -3.12732 D5 -0.01358 0.00024 0.00000 0.00224 0.00224 -0.01135 D6 3.13495 0.00016 0.00000 0.00189 0.00189 3.13684 D7 3.13038 0.00022 0.00000 0.00156 0.00155 3.13193 D8 -0.00428 0.00013 0.00000 0.00121 0.00121 -0.00307 D9 0.43982 -0.00333 0.00000 0.00000 0.00000 0.43982 D10 -2.77017 -0.00197 0.00000 0.01248 0.01248 -2.75769 D11 -0.01795 0.00066 0.00000 0.00786 0.00787 -0.01009 D12 3.12607 0.00055 0.00000 0.00638 0.00638 3.13246 D13 -3.09435 -0.00060 0.00000 -0.00388 -0.00390 -3.09825 D14 0.04968 -0.00071 0.00000 -0.00537 -0.00538 0.04430 D15 2.96082 -0.00012 0.00000 -0.02128 -0.02128 2.93954 D16 -1.25422 -0.00017 0.00000 -0.02183 -0.02183 -1.27605 D17 0.88176 -0.00015 0.00000 -0.02181 -0.02181 0.85995 D18 -0.00118 0.00016 0.00000 0.00189 0.00189 0.00071 D19 -3.13991 -0.00005 0.00000 -0.00035 -0.00035 -3.14026 D20 3.13340 0.00024 0.00000 0.00224 0.00224 3.13564 D21 -0.00533 0.00004 0.00000 0.00000 0.00000 -0.00533 D22 0.00646 -0.00015 0.00000 -0.00114 -0.00113 0.00533 D23 -3.13850 -0.00022 0.00000 -0.00275 -0.00275 -3.14125 D24 -3.13799 0.00006 0.00000 0.00110 0.00110 -3.13689 D25 0.00023 -0.00002 0.00000 -0.00051 -0.00051 -0.00028 D26 0.00311 -0.00026 0.00000 -0.00374 -0.00374 -0.00063 D27 -3.14099 -0.00014 0.00000 -0.00221 -0.00221 3.13998 D28 -3.13514 -0.00019 0.00000 -0.00214 -0.00214 -3.13728 D29 0.00394 -0.00007 0.00000 -0.00061 -0.00061 0.00333 Item Value Threshold Converged? Maximum Force 0.000586 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.039629 0.001800 NO RMS Displacement 0.009038 0.001200 NO Predicted change in Energy=-1.412542D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010724 -0.156564 -0.021654 2 6 0 0.004962 -0.139016 1.377976 3 8 0 1.136442 -0.287800 2.133855 4 6 0 2.378929 0.068523 1.546334 5 6 0 -1.229208 -0.045999 -0.697915 6 6 0 -2.428134 0.067793 0.003429 7 6 0 -2.404194 0.071556 1.402005 8 6 0 -1.198442 -0.030525 2.088501 9 1 0 -1.160592 -0.027784 3.173498 10 1 0 -3.331271 0.159299 1.962654 11 1 0 -3.370518 0.152015 -0.529994 12 1 0 -1.233036 -0.055912 -1.784938 13 1 0 0.911348 -0.253298 -0.584801 14 1 0 3.106607 0.078111 2.360598 15 1 0 2.701688 -0.663017 0.793026 16 1 0 2.332388 1.062615 1.083209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399827 0.000000 3 O 2.445288 1.368846 0.000000 4 C 2.867000 2.388962 1.419832 0.000000 5 C 1.397948 2.416847 3.697796 4.250697 0.000000 6 C 2.427929 2.802161 4.167897 5.048606 1.393648 7 C 2.794198 2.418460 3.633297 4.785301 2.409165 8 C 2.424730 1.401712 2.349453 3.619578 2.786629 9 H 3.398202 2.143546 2.534724 3.896812 3.872064 10 H 3.881144 3.400190 4.493292 5.726077 3.396975 11 H 3.412015 3.888304 5.253781 6.113448 2.156991 12 H 2.147871 3.397582 4.585318 4.915196 1.087075 13 H 1.084762 2.164969 2.728177 2.607508 2.153543 14 H 3.930388 3.260812 2.016644 1.092077 5.307466 15 H 2.877043 2.808750 2.094900 1.098543 4.249184 16 H 2.863091 2.635852 2.087527 1.097666 4.133569 6 7 8 9 10 6 C 0.000000 7 C 1.398786 0.000000 8 C 2.422671 1.391235 0.000000 9 H 3.415427 2.166703 1.085660 0.000000 10 H 2.159304 1.086967 2.144955 2.492588 0.000000 11 H 1.086149 2.161683 3.407014 4.316474 2.492967 12 H 2.154488 3.397714 3.873676 4.959045 4.300389 13 H 3.406061 3.878885 3.412827 4.297511 4.965841 14 H 6.015789 5.593556 4.315007 4.345228 6.450677 15 H 5.241433 5.194274 4.158042 4.581198 6.200067 16 H 4.981783 4.849643 3.830448 4.214165 5.802279 11 12 13 14 15 11 H 0.000000 12 H 2.487357 0.000000 13 H 4.301355 2.465293 0.000000 14 H 7.093245 6.002993 3.688410 0.000000 15 H 6.267881 4.743050 2.295995 1.780593 0.000000 16 H 5.996228 4.710585 2.556020 1.788962 1.788406 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0128569 1.5554303 1.2049622 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0458047996 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.80D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000255 -0.001384 0.000507 Rot= 1.000000 -0.000774 -0.000044 0.000262 Ang= -0.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.770104810 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000335254 0.002340307 -0.000033597 2 6 -0.000532974 -0.004651945 -0.000361799 3 8 -0.000090368 0.004348513 0.001142181 4 6 0.000226375 -0.002035709 -0.000780067 5 6 0.000018922 -0.000000735 -0.000011839 6 6 0.000007436 -0.000015725 0.000015170 7 6 -0.000012610 0.000010568 -0.000017043 8 6 0.000055100 -0.000005922 0.000021974 9 1 -0.000001352 -0.000006699 -0.000003794 10 1 -0.000004897 -0.000005211 -0.000012964 11 1 -0.000002615 0.000000103 -0.000000526 12 1 -0.000001969 0.000007859 0.000000835 13 1 0.000017533 0.000003621 0.000016372 14 1 -0.000002516 0.000001729 0.000011728 15 1 -0.000001351 0.000002876 0.000014171 16 1 -0.000009969 0.000006370 -0.000000802 ------------------------------------------------------------------- Cartesian Forces: Max 0.004651945 RMS 0.001047605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003074629 RMS 0.000478149 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 8 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.46D-05 DEPred=-1.41D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.42D-02 DXNew= 5.0454D-01 1.3264D-01 Trust test= 1.04D+00 RLast= 4.42D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00726 0.01772 0.02084 0.02116 0.02129 Eigenvalues --- 0.02160 0.02173 0.02225 0.02377 0.03082 Eigenvalues --- 0.10380 0.10780 0.15444 0.15699 0.15998 Eigenvalues --- 0.16000 0.16002 0.16038 0.17345 0.18151 Eigenvalues --- 0.21627 0.21920 0.22652 0.24405 0.32496 Eigenvalues --- 0.33947 0.34042 0.34778 0.35144 0.35167 Eigenvalues --- 0.35265 0.35298 0.35948 0.41644 0.41947 Eigenvalues --- 0.43323 0.45558 0.46157 0.46494 0.47512 Eigenvalues --- 0.552501000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.33478566D-08 EMin= 7.26192917D-03 Quartic linear search produced a step of 0.03996. Iteration 1 RMS(Cart)= 0.00057695 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64529 -0.00003 -0.00001 -0.00002 -0.00003 2.64526 R2 2.64174 -0.00001 -0.00002 -0.00002 -0.00004 2.64170 R3 2.04990 0.00001 0.00001 0.00000 0.00001 2.04991 R4 2.58674 0.00006 0.00004 0.00012 0.00015 2.58690 R5 2.64885 -0.00005 -0.00003 -0.00009 -0.00012 2.64873 R6 2.68309 0.00000 0.00004 -0.00002 0.00002 2.68311 R7 2.06373 0.00001 0.00000 0.00001 0.00002 2.06375 R8 2.07594 -0.00001 -0.00001 -0.00001 -0.00002 2.07592 R9 2.07429 0.00001 -0.00001 0.00002 0.00000 2.07429 R10 2.63361 0.00002 0.00003 0.00000 0.00003 2.63364 R11 2.05427 0.00000 0.00000 -0.00001 -0.00001 2.05427 R12 2.64332 0.00000 0.00000 -0.00002 -0.00002 2.64330 R13 2.05252 0.00000 0.00000 0.00001 0.00001 2.05253 R14 2.62905 0.00002 0.00002 0.00004 0.00006 2.62911 R15 2.05407 0.00000 0.00000 -0.00001 -0.00001 2.05406 R16 2.05160 0.00000 0.00000 -0.00001 -0.00001 2.05159 A1 2.08571 -0.00003 -0.00001 -0.00002 -0.00003 2.08568 A2 2.10675 -0.00001 -0.00004 -0.00011 -0.00015 2.10661 A3 2.09072 0.00004 0.00004 0.00013 0.00017 2.09090 A4 2.16521 -0.00005 -0.00010 -0.00010 -0.00020 2.16501 A5 2.09229 0.00009 0.00004 0.00012 0.00017 2.09246 A6 2.02434 0.00001 0.00008 -0.00003 0.00004 2.02438 A7 2.05734 -0.00007 -0.00006 -0.00015 -0.00021 2.05713 A8 1.85123 -0.00001 0.00002 -0.00008 -0.00006 1.85117 A9 1.95384 0.00000 0.00003 -0.00007 -0.00004 1.95379 A10 1.94418 -0.00001 -0.00002 0.00000 -0.00002 1.94416 A11 1.89797 0.00000 -0.00004 0.00005 0.00001 1.89798 A12 1.91228 0.00001 0.00002 0.00003 0.00005 1.91233 A13 1.90310 0.00001 0.00000 0.00007 0.00007 1.90316 A14 2.10930 -0.00002 -0.00002 -0.00007 -0.00009 2.10921 A15 2.07839 0.00001 0.00002 0.00008 0.00010 2.07849 A16 2.09547 0.00000 0.00000 -0.00001 -0.00001 2.09547 A17 2.08135 0.00002 0.00002 0.00005 0.00007 2.08143 A18 2.10086 -0.00001 -0.00001 0.00000 -0.00001 2.10086 A19 2.10097 -0.00001 -0.00001 -0.00006 -0.00007 2.10090 A20 2.10366 0.00000 -0.00001 0.00002 0.00001 2.10367 A21 2.09594 -0.00001 0.00000 -0.00008 -0.00008 2.09586 A22 2.08358 0.00001 0.00001 0.00006 0.00007 2.08364 A23 2.09395 -0.00005 -0.00003 -0.00011 -0.00013 2.09382 A24 2.06787 0.00002 0.00002 0.00005 0.00007 2.06793 A25 2.12137 0.00003 0.00001 0.00006 0.00007 2.12143 D1 3.09959 0.00054 0.00023 -0.00006 0.00017 3.09976 D2 0.01597 -0.00044 -0.00028 0.00030 0.00002 0.01599 D3 -0.04371 0.00059 0.00026 -0.00015 0.00012 -0.04359 D4 -3.12732 -0.00040 -0.00026 0.00022 -0.00004 -3.12736 D5 -0.01135 0.00018 0.00009 -0.00018 -0.00009 -0.01143 D6 3.13684 0.00012 0.00008 -0.00021 -0.00014 3.13670 D7 3.13193 0.00013 0.00006 -0.00009 -0.00003 3.13191 D8 -0.00307 0.00007 0.00005 -0.00013 -0.00008 -0.00315 D9 0.43982 -0.00307 0.00000 0.00000 0.00000 0.43982 D10 -2.75769 -0.00212 0.00050 -0.00034 0.00015 -2.75754 D11 -0.01009 0.00044 0.00031 -0.00034 -0.00002 -0.01011 D12 3.13246 0.00037 0.00026 -0.00027 -0.00002 3.13244 D13 -3.09825 -0.00047 -0.00016 0.00000 -0.00016 -3.09840 D14 0.04430 -0.00053 -0.00022 0.00006 -0.00015 0.04414 D15 2.93954 -0.00001 -0.00085 -0.00049 -0.00134 2.93819 D16 -1.27605 -0.00001 -0.00087 -0.00052 -0.00140 -1.27745 D17 0.85995 -0.00001 -0.00087 -0.00048 -0.00135 0.85859 D18 0.00071 0.00009 0.00008 0.00008 0.00016 0.00086 D19 -3.14026 -0.00003 -0.00001 -0.00001 -0.00002 -3.14028 D20 3.13564 0.00016 0.00009 0.00012 0.00021 3.13585 D21 -0.00533 0.00003 0.00000 0.00003 0.00003 -0.00529 D22 0.00533 -0.00010 -0.00005 -0.00011 -0.00016 0.00517 D23 -3.14125 -0.00015 -0.00011 0.00005 -0.00006 -3.14130 D24 -3.13689 0.00003 0.00004 -0.00002 0.00002 -3.13687 D25 -0.00028 -0.00002 -0.00002 0.00014 0.00012 -0.00016 D26 -0.00063 -0.00017 -0.00015 0.00024 0.00009 -0.00054 D27 3.13998 -0.00010 -0.00009 0.00018 0.00009 3.14007 D28 -3.13728 -0.00012 -0.00009 0.00008 -0.00001 -3.13729 D29 0.00333 -0.00005 -0.00002 0.00001 -0.00001 0.00332 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002413 0.001800 NO RMS Displacement 0.000577 0.001200 YES Predicted change in Energy=-5.696598D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010646 -0.156601 -0.021523 2 6 0 0.004864 -0.139243 1.378097 3 8 0 1.136476 -0.288095 2.133911 4 6 0 2.378764 0.068475 1.546098 5 6 0 -1.229034 -0.045805 -0.697880 6 6 0 -2.427978 0.067920 0.003474 7 6 0 -2.404150 0.071573 1.402040 8 6 0 -1.198449 -0.030745 2.088653 9 1 0 -1.160631 -0.028180 3.173646 10 1 0 -3.331307 0.159322 1.962549 11 1 0 -3.370343 0.152347 -0.529956 12 1 0 -1.232846 -0.055428 -1.784902 13 1 0 0.911578 -0.253316 -0.584433 14 1 0 3.106341 0.079388 2.360448 15 1 0 2.702055 -0.663667 0.793620 16 1 0 2.331548 1.062055 1.081938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399813 0.000000 3 O 2.445214 1.368926 0.000000 4 C 2.866596 2.388886 1.419840 0.000000 5 C 1.397929 2.416798 3.697754 4.250259 0.000000 6 C 2.427865 2.802003 4.167834 5.048213 1.393664 7 C 2.794183 2.418339 3.633322 4.785084 2.409220 8 C 2.424780 1.401650 2.349501 3.619484 2.786741 9 H 3.398244 2.143528 2.534819 3.896868 3.872171 10 H 3.881126 3.400112 4.493399 5.725958 3.396986 11 H 3.411967 3.888150 5.253722 6.113041 2.157004 12 H 2.147909 3.397574 4.585293 4.914737 1.087071 13 H 1.084766 2.164871 2.727853 2.606789 2.153636 14 H 3.930023 3.260671 2.016614 1.092087 5.307026 15 H 2.877554 2.809177 2.094868 1.098532 4.249681 16 H 2.861576 2.635201 2.087521 1.097667 4.131931 6 7 8 9 10 6 C 0.000000 7 C 1.398773 0.000000 8 C 2.422694 1.391266 0.000000 9 H 3.415464 2.166767 1.085655 0.000000 10 H 2.159243 1.086964 2.145020 2.492738 0.000000 11 H 1.086153 2.161634 3.407016 4.316490 2.492821 12 H 2.154494 3.397746 3.873786 4.959149 4.300354 13 H 3.406092 3.878876 3.412791 4.297429 4.965829 14 H 6.015326 5.593221 4.314768 4.345103 6.450429 15 H 5.241831 5.194621 4.158321 4.581344 6.200416 16 H 4.980409 4.848748 3.829956 4.214163 5.801580 11 12 13 14 15 11 H 0.000000 12 H 2.487358 0.000000 13 H 4.301439 2.465530 0.000000 14 H 7.092757 6.002553 3.687818 0.000000 15 H 6.268313 4.743646 2.296351 1.780598 0.000000 16 H 5.994775 4.708762 2.554077 1.789001 1.788441 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0124597 1.5555932 1.2050477 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0502154407 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.80D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000035 0.000025 0.000064 Rot= 1.000000 -0.000036 -0.000001 0.000008 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.770104871 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000332644 0.002342264 -0.000037206 2 6 -0.000438073 -0.004662010 -0.000329287 3 8 -0.000138987 0.004362495 0.001106431 4 6 0.000232407 -0.002036255 -0.000742651 5 6 0.000006437 -0.000002877 -0.000002887 6 6 0.000001920 0.000001840 0.000001852 7 6 -0.000003796 -0.000006191 -0.000004730 8 6 0.000005896 -0.000003643 0.000006446 9 1 -0.000002394 -0.000003319 -0.000002658 10 1 -0.000003182 -0.000004376 -0.000005628 11 1 0.000000194 -0.000001398 -0.000002370 12 1 0.000001073 0.000001374 -0.000000652 13 1 0.000002790 0.000002623 0.000004593 14 1 0.000003254 0.000003732 0.000002311 15 1 0.000000793 0.000003386 0.000002427 16 1 -0.000000974 0.000002355 0.000004010 ------------------------------------------------------------------- Cartesian Forces: Max 0.004662010 RMS 0.001047418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003063758 RMS 0.000476209 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 8 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.02D-08 DEPred=-5.70D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 2.48D-03 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00741 0.01780 0.02080 0.02124 0.02129 Eigenvalues --- 0.02166 0.02182 0.02233 0.02374 0.03137 Eigenvalues --- 0.10408 0.10779 0.14907 0.15660 0.15996 Eigenvalues --- 0.16000 0.16036 0.16183 0.17276 0.18199 Eigenvalues --- 0.21226 0.21907 0.22406 0.24352 0.31488 Eigenvalues --- 0.33910 0.34051 0.34758 0.35139 0.35168 Eigenvalues --- 0.35263 0.35286 0.35803 0.41316 0.41884 Eigenvalues --- 0.43363 0.45434 0.46108 0.46376 0.47318 Eigenvalues --- 0.554221000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.03952075D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08190 -0.08190 Iteration 1 RMS(Cart)= 0.00004362 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64526 -0.00001 0.00000 0.00000 0.00000 2.64526 R2 2.64170 0.00000 0.00000 0.00000 -0.00001 2.64170 R3 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R4 2.58690 0.00003 0.00001 0.00005 0.00007 2.58696 R5 2.64873 -0.00001 -0.00001 0.00000 -0.00001 2.64873 R6 2.68311 0.00001 0.00000 0.00002 0.00002 2.68313 R7 2.06375 0.00000 0.00000 0.00001 0.00001 2.06375 R8 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 R9 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 R10 2.63364 0.00001 0.00000 0.00001 0.00001 2.63365 R11 2.05427 0.00000 0.00000 0.00000 0.00000 2.05426 R12 2.64330 0.00001 0.00000 0.00000 -0.00001 2.64329 R13 2.05253 0.00000 0.00000 0.00000 0.00000 2.05253 R14 2.62911 0.00000 0.00000 0.00001 0.00001 2.62912 R15 2.05406 0.00000 0.00000 0.00000 0.00000 2.05406 R16 2.05159 0.00000 0.00000 0.00000 -0.00001 2.05159 A1 2.08568 -0.00002 0.00000 -0.00001 -0.00001 2.08567 A2 2.10661 0.00001 -0.00001 -0.00001 -0.00003 2.10658 A3 2.09090 0.00002 0.00001 0.00002 0.00004 2.09093 A4 2.16501 -0.00001 -0.00002 -0.00001 -0.00003 2.16498 A5 2.09246 0.00005 0.00001 0.00002 0.00003 2.09249 A6 2.02438 0.00000 0.00000 -0.00001 -0.00001 2.02438 A7 2.05713 0.00000 -0.00002 0.00001 0.00000 2.05712 A8 1.85117 0.00001 0.00000 0.00005 0.00005 1.85121 A9 1.95379 0.00000 0.00000 -0.00001 -0.00001 1.95378 A10 1.94416 0.00000 0.00000 0.00000 0.00000 1.94416 A11 1.89798 0.00000 0.00000 -0.00001 -0.00001 1.89797 A12 1.91233 0.00000 0.00000 -0.00002 -0.00001 1.91232 A13 1.90316 0.00000 0.00001 -0.00001 -0.00001 1.90315 A14 2.10921 0.00000 -0.00001 -0.00001 -0.00001 2.10920 A15 2.07849 0.00000 0.00001 0.00001 0.00002 2.07851 A16 2.09547 0.00000 0.00000 -0.00001 -0.00001 2.09546 A17 2.08143 0.00001 0.00001 0.00001 0.00002 2.08145 A18 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A19 2.10090 -0.00001 -0.00001 -0.00002 -0.00002 2.10088 A20 2.10367 0.00000 0.00000 0.00000 0.00000 2.10367 A21 2.09586 0.00000 -0.00001 -0.00002 -0.00002 2.09584 A22 2.08364 0.00001 0.00001 0.00002 0.00003 2.08367 A23 2.09382 -0.00003 -0.00001 -0.00001 -0.00003 2.09379 A24 2.06793 0.00001 0.00001 0.00001 0.00001 2.06795 A25 2.12143 0.00001 0.00001 0.00001 0.00001 2.12145 D1 3.09976 0.00054 0.00001 -0.00002 0.00000 3.09976 D2 0.01599 -0.00044 0.00000 0.00002 0.00002 0.01601 D3 -0.04359 0.00059 0.00001 0.00000 0.00001 -0.04358 D4 -3.12736 -0.00039 0.00000 0.00004 0.00004 -3.12733 D5 -0.01143 0.00018 -0.00001 0.00003 0.00002 -0.01141 D6 3.13670 0.00012 -0.00001 0.00002 0.00001 3.13671 D7 3.13191 0.00013 0.00000 0.00001 0.00001 3.13191 D8 -0.00315 0.00007 -0.00001 0.00000 -0.00001 -0.00315 D9 0.43982 -0.00306 0.00000 0.00000 0.00000 0.43982 D10 -2.75754 -0.00212 0.00001 -0.00003 -0.00002 -2.75756 D11 -0.01011 0.00044 0.00000 -0.00002 -0.00002 -0.01013 D12 3.13244 0.00037 0.00000 -0.00002 -0.00002 3.13242 D13 -3.09840 -0.00046 -0.00001 0.00001 0.00000 -3.09840 D14 0.04414 -0.00053 -0.00001 0.00001 0.00000 0.04414 D15 2.93819 0.00000 -0.00011 0.00003 -0.00008 2.93812 D16 -1.27745 0.00000 -0.00011 0.00005 -0.00007 -1.27752 D17 0.85859 0.00000 -0.00011 0.00002 -0.00009 0.85850 D18 0.00086 0.00009 0.00001 -0.00007 -0.00006 0.00080 D19 -3.14028 -0.00003 0.00000 -0.00002 -0.00003 -3.14031 D20 3.13585 0.00015 0.00002 -0.00006 -0.00005 3.13581 D21 -0.00529 0.00003 0.00000 -0.00002 -0.00001 -0.00531 D22 0.00517 -0.00009 -0.00001 0.00007 0.00006 0.00523 D23 -3.14130 -0.00014 0.00000 0.00004 0.00003 -3.14127 D24 -3.13687 0.00003 0.00000 0.00002 0.00002 -3.13685 D25 -0.00016 -0.00003 0.00001 -0.00001 0.00000 -0.00016 D26 -0.00054 -0.00017 0.00001 -0.00003 -0.00002 -0.00056 D27 3.14007 -0.00010 0.00001 -0.00003 -0.00002 3.14005 D28 -3.13729 -0.00012 0.00000 0.00001 0.00001 -3.13728 D29 0.00332 -0.00005 0.00000 0.00001 0.00001 0.00333 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000159 0.001800 YES RMS Displacement 0.000044 0.001200 YES Predicted change in Energy=-6.120691D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3998 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3979 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0848 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3689 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4016 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4198 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0921 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0985 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0977 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3937 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0871 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3988 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0862 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3913 -DE/DX = 0.0 ! ! R15 R(7,10) 1.087 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0857 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.5008 -DE/DX = 0.0 ! ! A2 A(2,1,13) 120.6996 -DE/DX = 0.0 ! ! A3 A(5,1,13) 119.7995 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.0458 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8889 -DE/DX = 0.0001 ! ! A6 A(3,2,8) 115.9887 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.8647 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.064 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.9441 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.392 -DE/DX = 0.0 ! ! A11 A(14,4,15) 108.7461 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.5684 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.0432 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.849 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.0886 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0614 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.2571 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.3702 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.3727 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.5316 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.084 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.3838 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.967 -DE/DX = 0.0 ! ! A24 A(2,8,9) 118.4839 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.5491 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 177.6032 -DE/DX = 0.0005 ! ! D2 D(5,1,2,8) 0.9162 -DE/DX = -0.0004 ! ! D3 D(13,1,2,3) -2.4977 -DE/DX = 0.0006 ! ! D4 D(13,1,2,8) -179.1847 -DE/DX = -0.0004 ! ! D5 D(2,1,5,6) -0.655 -DE/DX = 0.0002 ! ! D6 D(2,1,5,12) 179.7198 -DE/DX = 0.0001 ! ! D7 D(13,1,5,6) 179.445 -DE/DX = 0.0001 ! ! D8 D(13,1,5,12) -0.1803 -DE/DX = 0.0001 ! ! D9 D(1,2,3,4) 25.2 -DE/DX = -0.0031 ! ! D10 D(8,2,3,4) -157.9954 -DE/DX = -0.0021 ! ! D11 D(1,2,8,7) -0.5792 -DE/DX = 0.0004 ! ! D12 D(1,2,8,9) 179.4754 -DE/DX = 0.0004 ! ! D13 D(3,2,8,7) -177.5255 -DE/DX = -0.0005 ! ! D14 D(3,2,8,9) 2.5291 -DE/DX = -0.0005 ! ! D15 D(2,3,4,14) 168.346 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -73.1924 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 49.1937 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) 0.0494 -DE/DX = 0.0001 ! ! D19 D(1,5,6,11) -179.925 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.6711 -DE/DX = 0.0002 ! ! D21 D(12,5,6,11) -0.3033 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.2962 -DE/DX = -0.0001 ! ! D23 D(5,6,7,10) -179.9835 -DE/DX = -0.0001 ! ! D24 D(11,6,7,8) -179.7294 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.0091 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) -0.0311 -DE/DX = -0.0002 ! ! D27 D(6,7,8,9) 179.9126 -DE/DX = -0.0001 ! ! D28 D(10,7,8,2) -179.7534 -DE/DX = -0.0001 ! ! D29 D(10,7,8,9) 0.1903 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01430713 RMS(Int)= 0.00480291 Iteration 2 RMS(Cart)= 0.00022785 RMS(Int)= 0.00480048 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00480048 Iteration 1 RMS(Cart)= 0.00586692 RMS(Int)= 0.00196154 Iteration 2 RMS(Cart)= 0.00240095 RMS(Int)= 0.00218567 Iteration 3 RMS(Cart)= 0.00098148 RMS(Int)= 0.00238578 Iteration 4 RMS(Cart)= 0.00040106 RMS(Int)= 0.00248093 Iteration 5 RMS(Cart)= 0.00016386 RMS(Int)= 0.00252172 Iteration 6 RMS(Cart)= 0.00006694 RMS(Int)= 0.00253869 Iteration 7 RMS(Cart)= 0.00002735 RMS(Int)= 0.00254567 Iteration 8 RMS(Cart)= 0.00001117 RMS(Int)= 0.00254853 Iteration 9 RMS(Cart)= 0.00000456 RMS(Int)= 0.00254970 Iteration 10 RMS(Cart)= 0.00000186 RMS(Int)= 0.00255018 Iteration 11 RMS(Cart)= 0.00000076 RMS(Int)= 0.00255037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014523 -0.176510 -0.029346 2 6 0 0.007743 -0.148119 1.370142 3 8 0 1.139006 -0.317230 2.122290 4 6 0 2.378739 0.078606 1.554413 5 6 0 -1.234240 -0.056119 -0.701659 6 6 0 -2.429154 0.073677 0.003535 7 6 0 -2.399948 0.081598 1.401845 8 6 0 -1.192692 -0.030009 2.084277 9 1 0 -1.151236 -0.026183 3.169131 10 1 0 -3.324200 0.179041 1.965549 11 1 0 -3.372708 0.164900 -0.526672 12 1 0 -1.242431 -0.072193 -1.788582 13 1 0 0.904080 -0.288199 -0.595408 14 1 0 3.104030 0.062126 2.370744 15 1 0 2.712284 -0.616365 0.771659 16 1 0 2.321492 1.090979 1.133863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399952 0.000000 3 O 2.445398 1.368971 0.000000 4 C 2.881160 2.388929 1.419898 0.000000 5 C 1.397930 2.417301 3.697995 4.261646 0.000000 6 C 2.427780 2.802726 4.168177 5.051840 1.393544 7 C 2.793775 2.418832 3.633497 4.781123 2.408853 8 C 2.424241 1.401779 2.349630 3.612157 2.786368 9 H 3.397789 2.143470 2.534915 3.883172 3.871796 10 H 3.880719 3.400498 4.493447 5.718622 3.396650 11 H 3.411934 3.888872 5.254047 6.116985 2.156969 12 H 2.147917 3.397975 4.585434 4.930642 1.087072 13 H 1.084773 2.164816 2.727988 2.632660 2.153499 14 H 3.942430 3.260736 2.016670 1.092115 5.317352 15 H 2.875857 2.809266 2.094967 1.098609 4.249657 16 H 2.901129 2.635266 2.087657 1.097742 4.162716 6 7 8 9 10 6 C 0.000000 7 C 1.398638 0.000000 8 C 2.422618 1.391271 0.000000 9 H 3.415267 2.166610 1.085653 0.000000 10 H 2.159099 1.086968 2.145023 2.492489 0.000000 11 H 1.086156 2.161568 3.406980 4.316296 2.492733 12 H 2.154361 3.397399 3.873408 4.958765 4.300044 13 H 3.405897 3.878449 3.412305 4.297061 4.965396 14 H 6.018300 5.588642 4.307247 4.330417 6.442049 15 H 5.244097 5.197999 4.161204 4.585082 6.204609 16 H 4.988104 4.835562 3.809120 4.177345 5.779028 11 12 13 14 15 11 H 0.000000 12 H 2.487310 0.000000 13 H 4.301271 2.465325 0.000000 14 H 7.096035 6.017454 3.709524 0.000000 15 H 6.270818 4.742438 2.290451 1.780699 0.000000 16 H 6.003242 4.753441 2.627084 1.789072 1.788556 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0118644 1.5526673 1.2053722 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9773462384 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.81D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000125 -0.010056 -0.005589 Rot= 1.000000 0.000032 -0.000277 0.000956 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.769749346 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000532297 0.002970285 0.000008895 2 6 -0.001558981 -0.006292943 -0.000364305 3 8 0.000080322 0.004844154 0.001532590 4 6 0.000327143 -0.002114943 -0.001227280 5 6 0.000301811 0.000029946 -0.000105426 6 6 -0.000093439 -0.000065829 0.000169296 7 6 -0.000203762 0.000012396 -0.000031318 8 6 0.000323649 0.000520778 -0.000036493 9 1 0.000007397 0.000025321 0.000004440 10 1 -0.000012918 -0.000017577 -0.000007534 11 1 0.000000696 0.000020747 -0.000003648 12 1 0.000007006 -0.000009796 -0.000005526 13 1 0.000157617 0.000067515 0.000030211 14 1 0.000053302 0.000000108 -0.000037332 15 1 0.000137344 0.000077351 0.000114628 16 1 -0.000059483 -0.000067515 -0.000041199 ------------------------------------------------------------------- Cartesian Forces: Max 0.006292943 RMS 0.001321509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003613475 RMS 0.000585283 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 9 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00741 0.01780 0.02080 0.02124 0.02129 Eigenvalues --- 0.02166 0.02182 0.02233 0.02374 0.03139 Eigenvalues --- 0.10408 0.10779 0.14908 0.15660 0.15996 Eigenvalues --- 0.16000 0.16036 0.16183 0.17276 0.18200 Eigenvalues --- 0.21224 0.21906 0.22400 0.24333 0.31484 Eigenvalues --- 0.33910 0.34051 0.34758 0.35139 0.35168 Eigenvalues --- 0.35263 0.35286 0.35802 0.41317 0.41882 Eigenvalues --- 0.43362 0.45434 0.46107 0.46376 0.47317 Eigenvalues --- 0.554161000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.62545652D-05 EMin= 7.40774502D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00776829 RMS(Int)= 0.00005097 Iteration 2 RMS(Cart)= 0.00006105 RMS(Int)= 0.00000659 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000659 Iteration 1 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64553 -0.00022 0.00000 -0.00022 -0.00021 2.64531 R2 2.64170 -0.00015 0.00000 -0.00055 -0.00055 2.64115 R3 2.04992 0.00011 0.00000 0.00020 0.00020 2.05012 R4 2.58698 0.00029 0.00000 0.00163 0.00163 2.58861 R5 2.64898 -0.00020 0.00000 -0.00089 -0.00089 2.64809 R6 2.68322 0.00029 0.00000 0.00116 0.00116 2.68438 R7 2.06380 0.00001 0.00000 0.00016 0.00016 2.06396 R8 2.07607 -0.00009 0.00000 -0.00016 -0.00016 2.07591 R9 2.07443 -0.00004 0.00000 -0.00033 -0.00033 2.07410 R10 2.63342 0.00027 0.00000 0.00079 0.00079 2.63421 R11 2.05427 0.00000 0.00000 -0.00002 -0.00002 2.05425 R12 2.64304 0.00004 0.00000 -0.00017 -0.00018 2.64287 R13 2.05254 0.00000 0.00000 0.00004 0.00004 2.05258 R14 2.62912 0.00014 0.00000 0.00068 0.00068 2.62980 R15 2.05407 0.00001 0.00000 0.00001 0.00001 2.05408 R16 2.05159 0.00001 0.00000 -0.00005 -0.00005 2.05153 A1 2.08622 -0.00007 0.00000 -0.00030 -0.00030 2.08592 A2 2.10630 -0.00007 0.00000 -0.00115 -0.00115 2.10515 A3 2.09066 0.00014 0.00000 0.00145 0.00145 2.09211 A4 2.16504 -0.00066 0.00000 -0.00280 -0.00282 2.16222 A5 2.09136 0.00033 0.00000 0.00148 0.00146 2.09282 A6 2.02436 0.00042 0.00000 0.00213 0.00210 2.02646 A7 2.05706 -0.00053 0.00000 -0.00167 -0.00167 2.05540 A8 1.85115 0.00007 0.00000 0.00099 0.00099 1.85213 A9 1.95378 0.00020 0.00000 0.00059 0.00059 1.95436 A10 1.94420 -0.00010 0.00000 -0.00052 -0.00052 1.94368 A11 1.89800 -0.00014 0.00000 -0.00101 -0.00101 1.89699 A12 1.91231 0.00002 0.00000 0.00014 0.00014 1.91245 A13 1.90315 -0.00004 0.00000 -0.00018 -0.00018 1.90297 A14 2.10924 -0.00008 0.00000 -0.00063 -0.00064 2.10860 A15 2.07850 0.00003 0.00000 0.00067 0.00067 2.07916 A16 2.09542 0.00005 0.00000 -0.00003 -0.00003 2.09540 A17 2.08122 0.00008 0.00000 0.00071 0.00071 2.08193 A18 2.10097 -0.00004 0.00000 -0.00030 -0.00030 2.10067 A19 2.10099 -0.00004 0.00000 -0.00041 -0.00041 2.10058 A20 2.10373 -0.00011 0.00000 -0.00026 -0.00026 2.10347 A21 2.09582 0.00004 0.00000 -0.00018 -0.00018 2.09564 A22 2.08363 0.00006 0.00000 0.00043 0.00043 2.08406 A23 2.09436 -0.00013 0.00000 -0.00086 -0.00086 2.09349 A24 2.06766 0.00006 0.00000 0.00054 0.00054 2.06820 A25 2.12116 0.00007 0.00000 0.00033 0.00033 2.12149 D1 3.08876 0.00083 0.00000 0.00607 0.00605 3.09481 D2 0.02510 -0.00070 0.00000 -0.00706 -0.00707 0.01803 D3 -0.05564 0.00087 0.00000 0.00705 0.00704 -0.04860 D4 -3.11929 -0.00066 0.00000 -0.00608 -0.00608 -3.12537 D5 -0.01513 0.00027 0.00000 0.00264 0.00263 -0.01250 D6 3.13429 0.00018 0.00000 0.00218 0.00218 3.13647 D7 3.12923 0.00023 0.00000 0.00167 0.00166 3.13089 D8 -0.00453 0.00014 0.00000 0.00121 0.00121 -0.00332 D9 0.50265 -0.00361 0.00000 0.00000 0.00000 0.50266 D10 -2.71415 -0.00214 0.00000 0.01266 0.01265 -2.70150 D11 -0.01914 0.00071 0.00000 0.00777 0.00778 -0.01136 D12 3.12477 0.00059 0.00000 0.00617 0.00618 3.13096 D13 -3.08890 -0.00065 0.00000 -0.00412 -0.00414 -3.09304 D14 0.05501 -0.00078 0.00000 -0.00572 -0.00573 0.04928 D15 2.93811 -0.00009 0.00000 -0.01700 -0.01700 2.92111 D16 -1.27752 -0.00012 0.00000 -0.01729 -0.01729 -1.29481 D17 0.85852 -0.00010 0.00000 -0.01748 -0.01748 0.84104 D18 -0.00098 0.00016 0.00000 0.00115 0.00115 0.00017 D19 -3.13966 -0.00005 0.00000 -0.00055 -0.00055 -3.14021 D20 3.13270 0.00025 0.00000 0.00162 0.00162 3.13432 D21 -0.00597 0.00004 0.00000 -0.00009 -0.00009 -0.00606 D22 0.00713 -0.00016 0.00000 -0.00047 -0.00047 0.00667 D23 -3.13832 -0.00023 0.00000 -0.00227 -0.00227 -3.14059 D24 -3.13738 0.00006 0.00000 0.00123 0.00123 -3.13614 D25 0.00036 -0.00002 0.00000 -0.00057 -0.00057 -0.00021 D26 0.00293 -0.00028 0.00000 -0.00400 -0.00400 -0.00107 D27 -3.14105 -0.00015 0.00000 -0.00235 -0.00236 3.13978 D28 -3.13483 -0.00021 0.00000 -0.00221 -0.00221 -3.13704 D29 0.00437 -0.00008 0.00000 -0.00056 -0.00056 0.00381 Item Value Threshold Converged? Maximum Force 0.000653 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.033116 0.001800 NO RMS Displacement 0.007773 0.001200 NO Predicted change in Energy=-1.315892D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013804 -0.179885 -0.027976 2 6 0 0.006306 -0.158263 1.371552 3 8 0 1.140060 -0.326280 2.121766 4 6 0 2.376599 0.079176 1.552173 5 6 0 -1.232243 -0.054566 -0.701098 6 6 0 -2.427452 0.076604 0.004168 7 6 0 -2.399634 0.082296 1.402424 8 6 0 -1.192865 -0.033479 2.085756 9 1 0 -1.151643 -0.029325 3.170590 10 1 0 -3.324128 0.182916 1.965179 11 1 0 -3.370352 0.172218 -0.526474 12 1 0 -1.240021 -0.067342 -1.788057 13 1 0 0.906168 -0.291098 -0.592109 14 1 0 3.101230 0.079650 2.369370 15 1 0 2.720703 -0.618977 0.776978 16 1 0 2.307318 1.086353 1.121540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399839 0.000000 3 O 2.444222 1.369835 0.000000 4 C 2.877152 2.388993 1.420513 0.000000 5 C 1.397638 2.416740 3.697324 4.256624 0.000000 6 C 2.427451 2.801443 4.168175 5.047300 1.393963 7 C 2.794096 2.418134 3.635082 4.778581 2.409635 8 C 2.424764 1.401310 2.351503 3.610882 2.787212 9 H 3.398260 2.143364 2.537739 3.883238 3.872609 10 H 3.881049 3.400087 4.495862 5.716609 3.397266 11 H 3.411583 3.887614 5.254093 6.112027 2.157183 12 H 2.148060 3.397753 4.584599 4.925296 1.087062 13 H 1.084879 2.164107 2.724162 2.626254 2.154212 14 H 3.939297 3.260490 2.017988 1.092201 5.312699 15 H 2.884143 2.816687 2.095843 1.098523 4.257822 16 H 2.883115 2.627971 2.087696 1.097565 4.141521 6 7 8 9 10 6 C 0.000000 7 C 1.398545 0.000000 8 C 2.422671 1.391632 0.000000 9 H 3.415427 2.167106 1.085625 0.000000 10 H 2.158911 1.086972 2.145612 2.493542 0.000000 11 H 1.086178 2.161256 3.406980 4.316431 2.492105 12 H 2.154712 3.397980 3.874248 4.959580 4.300339 13 H 3.406432 3.878906 3.412223 4.296628 4.965866 14 H 6.013362 5.585203 4.304937 4.329060 6.438887 15 H 5.252102 5.205845 4.167940 4.590439 6.212474 16 H 4.968518 4.821040 3.799345 4.172260 5.765511 11 12 13 14 15 11 H 0.000000 12 H 2.487427 0.000000 13 H 4.302046 2.467081 0.000000 14 H 7.090547 6.012675 3.704876 0.000000 15 H 6.279007 4.750899 2.296615 1.780054 0.000000 16 H 5.982268 4.730791 2.607141 1.789085 1.788228 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0051229 1.5540607 1.2063736 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9919726083 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.80D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000322 -0.001760 0.000587 Rot= 1.000000 -0.000658 -0.000035 0.000254 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.769762946 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000411286 0.002551529 0.000008088 2 6 -0.000399222 -0.005115927 -0.000291633 3 8 -0.000228710 0.004725010 0.001310261 4 6 0.000230029 -0.002182997 -0.000999563 5 6 -0.000012855 0.000030812 0.000007315 6 6 -0.000012927 -0.000056737 -0.000008460 7 6 0.000007310 0.000053098 -0.000010629 8 6 0.000031734 0.000005016 -0.000046279 9 1 -0.000000591 -0.000007677 0.000012531 10 1 0.000016758 -0.000004889 0.000012636 11 1 0.000010123 -0.000010483 -0.000011752 12 1 0.000010667 0.000016059 -0.000003667 13 1 0.000005967 0.000001640 -0.000019578 14 1 -0.000058015 -0.000017359 0.000029970 15 1 0.000003779 0.000000772 0.000014108 16 1 -0.000015333 0.000012135 -0.000003347 ------------------------------------------------------------------- Cartesian Forces: Max 0.005115927 RMS 0.001145887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003369112 RMS 0.000524781 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 9 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.36D-05 DEPred=-1.32D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.82D-02 DXNew= 5.0454D-01 1.1474D-01 Trust test= 1.03D+00 RLast= 3.82D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00724 0.01772 0.02075 0.02128 0.02129 Eigenvalues --- 0.02167 0.02175 0.02272 0.02380 0.02991 Eigenvalues --- 0.10392 0.10778 0.15002 0.15655 0.15997 Eigenvalues --- 0.16000 0.16035 0.16275 0.17346 0.18118 Eigenvalues --- 0.21291 0.21913 0.22409 0.24591 0.31427 Eigenvalues --- 0.33910 0.34049 0.34761 0.35140 0.35169 Eigenvalues --- 0.35263 0.35288 0.35787 0.41331 0.41960 Eigenvalues --- 0.43389 0.45433 0.46110 0.46487 0.47367 Eigenvalues --- 0.552641000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.46672235D-07 EMin= 7.23913271D-03 Quartic linear search produced a step of 0.03653. Iteration 1 RMS(Cart)= 0.00063812 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64531 -0.00004 -0.00001 -0.00004 -0.00005 2.64527 R2 2.64115 0.00000 -0.00002 0.00001 -0.00001 2.64115 R3 2.05012 0.00001 0.00001 0.00003 0.00003 2.05016 R4 2.58861 -0.00018 0.00006 -0.00036 -0.00030 2.58832 R5 2.64809 -0.00007 -0.00003 -0.00011 -0.00014 2.64795 R6 2.68438 -0.00010 0.00004 -0.00025 -0.00020 2.68418 R7 2.06396 -0.00002 0.00001 -0.00004 -0.00003 2.06393 R8 2.07591 -0.00001 -0.00001 -0.00001 -0.00001 2.07590 R9 2.07410 0.00001 -0.00001 0.00003 0.00001 2.07411 R10 2.63421 0.00000 0.00003 -0.00005 -0.00002 2.63419 R11 2.05425 0.00000 0.00000 0.00001 0.00001 2.05426 R12 2.64287 0.00002 -0.00001 0.00001 0.00000 2.64287 R13 2.05258 0.00000 0.00000 -0.00001 -0.00001 2.05257 R14 2.62980 -0.00001 0.00002 -0.00002 0.00000 2.62980 R15 2.05408 -0.00001 0.00000 -0.00002 -0.00002 2.05406 R16 2.05153 0.00001 0.00000 0.00004 0.00004 2.05157 A1 2.08592 -0.00002 -0.00001 0.00004 0.00003 2.08595 A2 2.10515 0.00003 -0.00004 0.00013 0.00009 2.10524 A3 2.09211 0.00000 0.00005 -0.00017 -0.00012 2.09199 A4 2.16222 -0.00002 -0.00010 0.00010 -0.00001 2.16221 A5 2.09282 0.00006 0.00005 -0.00009 -0.00003 2.09279 A6 2.02646 0.00002 0.00008 0.00001 0.00008 2.02654 A7 2.05540 -0.00012 -0.00006 -0.00030 -0.00036 2.05504 A8 1.85213 -0.00010 0.00004 -0.00062 -0.00059 1.85155 A9 1.95436 0.00002 0.00002 0.00011 0.00013 1.95449 A10 1.94368 0.00000 -0.00002 -0.00001 -0.00003 1.94365 A11 1.89699 0.00003 -0.00004 0.00013 0.00010 1.89709 A12 1.91245 0.00004 0.00001 0.00019 0.00019 1.91264 A13 1.90297 0.00002 -0.00001 0.00019 0.00019 1.90316 A14 2.10860 0.00000 -0.00002 0.00005 0.00002 2.10863 A15 2.07916 -0.00001 0.00002 -0.00007 -0.00005 2.07912 A16 2.09540 0.00001 0.00000 0.00002 0.00002 2.09542 A17 2.08193 -0.00001 0.00003 -0.00010 -0.00008 2.08185 A18 2.10067 -0.00001 -0.00001 -0.00005 -0.00006 2.10061 A19 2.10058 0.00002 -0.00001 0.00015 0.00014 2.10072 A20 2.10347 0.00000 -0.00001 0.00004 0.00003 2.10350 A21 2.09564 0.00002 -0.00001 0.00014 0.00013 2.09577 A22 2.08406 -0.00002 0.00002 -0.00017 -0.00016 2.08390 A23 2.09349 -0.00002 -0.00003 0.00007 0.00004 2.09354 A24 2.06820 0.00001 0.00002 -0.00004 -0.00002 2.06818 A25 2.12149 0.00001 0.00001 -0.00004 -0.00002 2.12147 D1 3.09481 0.00060 0.00022 0.00024 0.00046 3.09527 D2 0.01803 -0.00050 -0.00026 -0.00007 -0.00033 0.01770 D3 -0.04860 0.00065 0.00026 0.00006 0.00032 -0.04828 D4 -3.12537 -0.00044 -0.00022 -0.00024 -0.00047 -3.12584 D5 -0.01250 0.00019 0.00010 -0.00034 -0.00024 -0.01274 D6 3.13647 0.00012 0.00008 -0.00036 -0.00028 3.13619 D7 3.13089 0.00014 0.00006 -0.00017 -0.00011 3.13079 D8 -0.00332 0.00007 0.00004 -0.00019 -0.00014 -0.00347 D9 0.50266 -0.00337 0.00000 0.00000 0.00000 0.50266 D10 -2.70150 -0.00231 0.00046 0.00029 0.00076 -2.70075 D11 -0.01136 0.00049 0.00028 0.00001 0.00029 -0.01106 D12 3.13096 0.00042 0.00023 0.00011 0.00033 3.13129 D13 -3.09304 -0.00052 -0.00015 -0.00028 -0.00043 -3.09347 D14 0.04928 -0.00060 -0.00021 -0.00018 -0.00039 0.04889 D15 2.92111 -0.00001 -0.00062 -0.00059 -0.00121 2.91990 D16 -1.29481 -0.00003 -0.00063 -0.00076 -0.00139 -1.29620 D17 0.84104 0.00001 -0.00064 -0.00044 -0.00107 0.83997 D18 0.00017 0.00012 0.00004 0.00080 0.00084 0.00101 D19 -3.14021 -0.00003 -0.00002 0.00024 0.00022 -3.13998 D20 3.13432 0.00019 0.00006 0.00082 0.00087 3.13519 D21 -0.00606 0.00004 0.00000 0.00026 0.00026 -0.00580 D22 0.00667 -0.00012 -0.00002 -0.00086 -0.00088 0.00579 D23 -3.14059 -0.00017 -0.00008 -0.00043 -0.00051 -3.14110 D24 -3.13614 0.00002 0.00005 -0.00030 -0.00026 -3.13640 D25 -0.00021 -0.00002 -0.00002 0.00013 0.00010 -0.00011 D26 -0.00107 -0.00018 -0.00015 0.00046 0.00031 -0.00076 D27 3.13978 -0.00010 -0.00009 0.00036 0.00027 3.14005 D28 -3.13704 -0.00014 -0.00008 0.00003 -0.00005 -3.13709 D29 0.00381 -0.00006 -0.00002 -0.00007 -0.00009 0.00372 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.002430 0.001800 NO RMS Displacement 0.000638 0.001200 YES Predicted change in Energy=-1.967523D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013674 -0.180148 -0.027855 2 6 0 0.006414 -0.158931 1.371654 3 8 0 1.140077 -0.326859 2.121737 4 6 0 2.376179 0.079195 1.551890 5 6 0 -1.232054 -0.054396 -0.700997 6 6 0 -2.427309 0.076528 0.004218 7 6 0 -2.399400 0.082540 1.402470 8 6 0 -1.192667 -0.033716 2.085786 9 1 0 -1.151454 -0.029570 3.170639 10 1 0 -3.323757 0.183440 1.965378 11 1 0 -3.370137 0.172269 -0.526516 12 1 0 -1.239707 -0.066608 -1.787968 13 1 0 0.906263 -0.291257 -0.592099 14 1 0 3.100319 0.080775 2.369496 15 1 0 2.721116 -0.619289 0.777373 16 1 0 2.306032 1.086027 1.120574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399814 0.000000 3 O 2.444057 1.369677 0.000000 4 C 2.876500 2.388508 1.420406 0.000000 5 C 1.397635 2.416736 3.697171 4.255901 0.000000 6 C 2.427456 2.801487 4.168075 5.046661 1.393952 7 C 2.794016 2.418098 3.634948 4.777917 2.409569 8 C 2.424654 1.401235 2.351365 3.610326 2.787138 9 H 3.398174 2.143302 2.537655 3.882830 3.872555 10 H 3.880957 3.399966 4.495628 5.715865 3.397255 11 H 3.411554 3.887652 5.253989 6.111348 2.157132 12 H 2.148032 3.397727 4.584419 4.924483 1.087066 13 H 1.084897 2.164155 2.724123 2.625752 2.154151 14 H 3.938570 3.259662 2.017449 1.092182 5.311842 15 H 2.884496 2.816861 2.095833 1.098517 4.258197 16 H 2.881515 2.627014 2.087589 1.097572 4.139655 6 7 8 9 10 6 C 0.000000 7 C 1.398544 0.000000 8 C 2.422689 1.391632 0.000000 9 H 3.415449 2.167109 1.085644 0.000000 10 H 2.158981 1.086960 2.145507 2.493378 0.000000 11 H 1.086172 2.161335 3.407041 4.316509 2.492350 12 H 2.154719 3.397945 3.874179 4.959531 4.300394 13 H 3.406400 3.878845 3.412170 4.296613 4.965793 14 H 6.012423 5.584089 4.303874 4.328000 6.437594 15 H 5.252448 5.206054 4.168038 4.590457 6.212586 16 H 4.966876 4.819496 3.798204 4.171515 5.763930 11 12 13 14 15 11 H 0.000000 12 H 2.487379 0.000000 13 H 4.301948 2.466933 0.000000 14 H 7.089574 6.011826 3.704502 0.000000 15 H 6.279336 4.751268 2.297118 1.780096 0.000000 16 H 5.980531 4.728683 2.605670 1.789198 1.788347 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0049830 1.5543736 1.2065894 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0096179512 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.80D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000081 -0.000167 0.000020 Rot= 1.000000 -0.000032 -0.000006 0.000018 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.769763130 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000413551 0.002551787 -0.000040802 2 6 -0.000464671 -0.005065449 -0.000342566 3 8 -0.000237903 0.004686509 0.001315988 4 6 0.000307591 -0.002178370 -0.000912821 5 6 -0.000007459 0.000000315 -0.000002793 6 6 0.000001610 0.000007907 -0.000003280 7 6 -0.000003884 -0.000008288 0.000003329 8 6 -0.000022161 0.000004397 -0.000009872 9 1 -0.000002990 -0.000001806 0.000000790 10 1 0.000000334 -0.000005186 0.000002895 11 1 0.000001862 -0.000003061 -0.000002614 12 1 0.000005294 -0.000001900 -0.000001122 13 1 0.000000388 0.000001207 -0.000004489 14 1 0.000010161 0.000006398 -0.000004315 15 1 -0.000002945 0.000004606 0.000003695 16 1 0.000001221 0.000000932 -0.000002025 ------------------------------------------------------------------- Cartesian Forces: Max 0.005065449 RMS 0.001137454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003357019 RMS 0.000521842 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 9 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.84D-07 DEPred=-1.97D-07 R= 9.35D-01 Trust test= 9.35D-01 RLast= 3.19D-03 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00698 0.01775 0.02083 0.02121 0.02129 Eigenvalues --- 0.02165 0.02185 0.02307 0.02375 0.03036 Eigenvalues --- 0.10480 0.10800 0.14608 0.15660 0.15992 Eigenvalues --- 0.16000 0.16031 0.16506 0.17486 0.18492 Eigenvalues --- 0.21262 0.21904 0.22449 0.25404 0.31574 Eigenvalues --- 0.33915 0.34032 0.34798 0.35139 0.35172 Eigenvalues --- 0.35259 0.35283 0.35782 0.41404 0.42000 Eigenvalues --- 0.44630 0.45467 0.46110 0.46820 0.47317 Eigenvalues --- 0.531671000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.09276786D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94279 0.05721 Iteration 1 RMS(Cart)= 0.00011854 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64527 -0.00001 0.00000 0.00001 0.00001 2.64528 R2 2.64115 0.00001 0.00000 0.00001 0.00001 2.64116 R3 2.05016 0.00000 0.00000 0.00001 0.00001 2.05016 R4 2.58832 -0.00003 0.00002 -0.00008 -0.00006 2.58825 R5 2.64795 0.00001 0.00001 0.00003 0.00003 2.64798 R6 2.68418 0.00002 0.00001 0.00004 0.00005 2.68423 R7 2.06393 0.00000 0.00000 0.00000 0.00000 2.06393 R8 2.07590 0.00000 0.00000 -0.00001 -0.00001 2.07589 R9 2.07411 0.00000 0.00000 0.00000 0.00000 2.07411 R10 2.63419 0.00001 0.00000 0.00000 0.00000 2.63419 R11 2.05426 0.00000 0.00000 0.00000 0.00000 2.05426 R12 2.64287 0.00002 0.00000 0.00001 0.00001 2.64287 R13 2.05257 0.00000 0.00000 0.00000 0.00000 2.05256 R14 2.62980 0.00000 0.00000 -0.00001 -0.00001 2.62980 R15 2.05406 0.00000 0.00000 0.00000 0.00000 2.05406 R16 2.05157 0.00000 0.00000 0.00001 0.00001 2.05158 A1 2.08595 -0.00003 0.00000 0.00002 0.00001 2.08597 A2 2.10524 0.00002 -0.00001 0.00003 0.00003 2.10527 A3 2.09199 0.00001 0.00001 -0.00005 -0.00004 2.09195 A4 2.16221 -0.00001 0.00000 -0.00004 -0.00004 2.16217 A5 2.09279 0.00005 0.00000 -0.00005 -0.00004 2.09274 A6 2.02654 0.00002 0.00000 0.00009 0.00008 2.02662 A7 2.05504 0.00002 0.00002 0.00002 0.00005 2.05508 A8 1.85155 0.00002 0.00003 0.00008 0.00011 1.85166 A9 1.95449 -0.00001 -0.00001 -0.00004 -0.00005 1.95444 A10 1.94365 0.00000 0.00000 0.00001 0.00001 1.94366 A11 1.89709 0.00000 -0.00001 -0.00001 -0.00001 1.89708 A12 1.91264 -0.00001 -0.00001 0.00000 -0.00001 1.91263 A13 1.90316 0.00000 -0.00001 -0.00003 -0.00004 1.90312 A14 2.10863 0.00000 0.00000 0.00001 0.00001 2.10864 A15 2.07912 -0.00001 0.00000 -0.00003 -0.00003 2.07909 A16 2.09542 0.00000 0.00000 0.00002 0.00002 2.09544 A17 2.08185 0.00001 0.00000 -0.00001 -0.00001 2.08184 A18 2.10061 -0.00001 0.00000 -0.00002 -0.00001 2.10060 A19 2.10072 0.00000 -0.00001 0.00003 0.00002 2.10074 A20 2.10350 -0.00001 0.00000 -0.00001 -0.00001 2.10349 A21 2.09577 0.00001 -0.00001 0.00005 0.00004 2.09582 A22 2.08390 0.00000 0.00001 -0.00004 -0.00003 2.08387 A23 2.09354 -0.00002 0.00000 0.00004 0.00004 2.09357 A24 2.06818 0.00001 0.00000 0.00000 0.00000 2.06818 A25 2.12147 0.00001 0.00000 -0.00003 -0.00003 2.12144 D1 3.09527 0.00059 -0.00003 0.00007 0.00004 3.09531 D2 0.01770 -0.00048 0.00002 0.00002 0.00004 0.01774 D3 -0.04828 0.00064 -0.00002 0.00008 0.00006 -0.04822 D4 -3.12584 -0.00043 0.00003 0.00003 0.00005 -3.12579 D5 -0.01274 0.00020 0.00001 -0.00004 -0.00003 -0.01277 D6 3.13619 0.00013 0.00002 -0.00001 0.00001 3.13620 D7 3.13079 0.00014 0.00001 -0.00005 -0.00004 3.13075 D8 -0.00347 0.00007 0.00001 -0.00001 0.00000 -0.00347 D9 0.50266 -0.00336 0.00000 0.00000 0.00000 0.50265 D10 -2.70075 -0.00232 -0.00004 0.00004 0.00000 -2.70075 D11 -0.01106 0.00048 -0.00002 0.00004 0.00002 -0.01104 D12 3.13129 0.00041 -0.00002 -0.00002 -0.00004 3.13125 D13 -3.09347 -0.00051 0.00002 0.00000 0.00002 -3.09344 D14 0.04889 -0.00058 0.00002 -0.00006 -0.00004 0.04885 D15 2.91990 0.00000 0.00007 -0.00033 -0.00026 2.91964 D16 -1.29620 0.00000 0.00008 -0.00031 -0.00023 -1.29643 D17 0.83997 -0.00001 0.00006 -0.00038 -0.00031 0.83965 D18 0.00101 0.00009 -0.00005 0.00000 -0.00005 0.00096 D19 -3.13998 -0.00003 -0.00001 0.00008 0.00006 -3.13992 D20 3.13519 0.00016 -0.00005 -0.00004 -0.00009 3.13511 D21 -0.00580 0.00004 -0.00001 0.00004 0.00003 -0.00577 D22 0.00579 -0.00010 0.00005 0.00006 0.00011 0.00590 D23 -3.14110 -0.00016 0.00003 0.00006 0.00009 -3.14102 D24 -3.13640 0.00003 0.00001 -0.00002 0.00000 -3.13640 D25 -0.00011 -0.00003 -0.00001 -0.00002 -0.00002 -0.00013 D26 -0.00076 -0.00019 -0.00002 -0.00008 -0.00010 -0.00086 D27 3.14005 -0.00011 -0.00002 -0.00002 -0.00004 3.14001 D28 -3.13709 -0.00013 0.00000 -0.00008 -0.00007 -3.13716 D29 0.00372 -0.00006 0.00001 -0.00002 -0.00001 0.00371 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000507 0.001800 YES RMS Displacement 0.000118 0.001200 YES Predicted change in Energy=-1.269405D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3998 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3976 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0849 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3697 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4012 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4204 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0922 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0985 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0976 -DE/DX = 0.0 ! ! R10 R(5,6) 1.394 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0871 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3985 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0862 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3916 -DE/DX = 0.0 ! ! R15 R(7,10) 1.087 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.5163 -DE/DX = 0.0 ! ! A2 A(2,1,13) 120.6212 -DE/DX = 0.0 ! ! A3 A(5,1,13) 119.8624 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.8855 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9079 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.1124 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.745 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.0859 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.9841 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.363 -DE/DX = 0.0 ! ! A11 A(14,4,15) 108.6952 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.5863 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.0429 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.8154 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.1247 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0586 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.2813 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.3562 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.3625 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.5214 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.079 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.3989 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.9508 -DE/DX = 0.0 ! ! A24 A(2,8,9) 118.4981 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.5511 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 177.3457 -DE/DX = 0.0006 ! ! D2 D(5,1,2,8) 1.0143 -DE/DX = -0.0005 ! ! D3 D(13,1,2,3) -2.766 -DE/DX = 0.0006 ! ! D4 D(13,1,2,8) -179.0974 -DE/DX = -0.0004 ! ! D5 D(2,1,5,6) -0.73 -DE/DX = 0.0002 ! ! D6 D(2,1,5,12) 179.6906 -DE/DX = 0.0001 ! ! D7 D(13,1,5,6) 179.3809 -DE/DX = 0.0001 ! ! D8 D(13,1,5,12) -0.1986 -DE/DX = 0.0001 ! ! D9 D(1,2,3,4) 28.8 -DE/DX = -0.0034 ! ! D10 D(8,2,3,4) -154.7413 -DE/DX = -0.0023 ! ! D11 D(1,2,8,7) -0.6339 -DE/DX = 0.0005 ! ! D12 D(1,2,8,9) 179.4097 -DE/DX = 0.0004 ! ! D13 D(3,2,8,7) -177.2426 -DE/DX = -0.0005 ! ! D14 D(3,2,8,9) 2.801 -DE/DX = -0.0006 ! ! D15 D(2,3,4,14) 167.2979 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -74.2667 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 48.1266 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) 0.0579 -DE/DX = 0.0001 ! ! D19 D(1,5,6,11) -179.9078 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.6334 -DE/DX = 0.0002 ! ! D21 D(12,5,6,11) -0.3323 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.3317 -DE/DX = -0.0001 ! ! D23 D(5,6,7,10) -179.972 -DE/DX = -0.0002 ! ! D24 D(11,6,7,8) -179.7026 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.0063 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) -0.0435 -DE/DX = -0.0002 ! ! D27 D(6,7,8,9) 179.9115 -DE/DX = -0.0001 ! ! D28 D(10,7,8,2) -179.7419 -DE/DX = -0.0001 ! ! D29 D(10,7,8,9) 0.2132 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01440517 RMS(Int)= 0.00480310 Iteration 2 RMS(Cart)= 0.00022537 RMS(Int)= 0.00480069 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00480069 Iteration 1 RMS(Cart)= 0.00590916 RMS(Int)= 0.00196179 Iteration 2 RMS(Cart)= 0.00241866 RMS(Int)= 0.00218595 Iteration 3 RMS(Cart)= 0.00098882 RMS(Int)= 0.00238612 Iteration 4 RMS(Cart)= 0.00040409 RMS(Int)= 0.00248129 Iteration 5 RMS(Cart)= 0.00016511 RMS(Int)= 0.00252210 Iteration 6 RMS(Cart)= 0.00006746 RMS(Int)= 0.00253908 Iteration 7 RMS(Cart)= 0.00002756 RMS(Int)= 0.00254606 Iteration 8 RMS(Cart)= 0.00001126 RMS(Int)= 0.00254892 Iteration 9 RMS(Cart)= 0.00000460 RMS(Int)= 0.00255009 Iteration 10 RMS(Cart)= 0.00000188 RMS(Int)= 0.00255057 Iteration 11 RMS(Cart)= 0.00000077 RMS(Int)= 0.00255076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018019 -0.199740 -0.036584 2 6 0 0.009701 -0.167356 1.362740 3 8 0 1.142963 -0.355193 2.108654 4 6 0 2.376126 0.089116 1.561239 5 6 0 -1.237911 -0.064702 -0.705192 6 6 0 -2.428640 0.082099 0.004271 7 6 0 -2.394667 0.092504 1.402223 8 6 0 -1.186177 -0.032673 2.080831 9 1 0 -1.140892 -0.027145 3.165520 10 1 0 -3.315722 0.202895 1.968760 11 1 0 -3.372797 0.184318 -0.522881 12 1 0 -1.250447 -0.083495 -1.792027 13 1 0 0.897802 -0.325697 -0.604414 14 1 0 3.097799 0.063384 2.380658 15 1 0 2.731282 -0.571235 0.758310 16 1 0 2.295842 1.112919 1.173671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399973 0.000000 3 O 2.444196 1.369655 0.000000 4 C 2.892820 2.388545 1.420480 0.000000 5 C 1.397643 2.417316 3.697388 4.268680 0.000000 6 C 2.427384 2.802351 4.168453 5.050739 1.393816 7 C 2.793569 2.418692 3.635149 4.773444 2.409149 8 C 2.424036 1.401398 2.351528 3.602056 2.786688 9 H 3.397661 2.143254 2.537829 3.867383 3.872109 10 H 3.880511 3.400410 4.495654 5.707552 3.396900 11 H 3.411527 3.888513 5.254345 6.115777 2.157078 12 H 2.148016 3.398170 4.584490 4.942289 1.087070 13 H 1.084908 2.164138 2.724282 2.654725 2.153960 14 H 3.952292 3.259716 2.017567 1.092209 5.323275 15 H 2.885918 2.816995 2.095916 1.098588 4.260623 16 H 2.922626 2.627031 2.087745 1.097647 4.171849 6 7 8 9 10 6 C 0.000000 7 C 1.398403 0.000000 8 C 2.422600 1.391628 0.000000 9 H 3.415219 2.166906 1.085647 0.000000 10 H 2.158871 1.086965 2.145464 2.492998 0.000000 11 H 1.086172 2.161294 3.407009 4.316296 2.492364 12 H 2.154587 3.397565 3.873725 4.959077 4.300105 13 H 3.406172 3.878381 3.411652 4.296255 4.965322 14 H 6.015737 5.579012 4.295529 4.311695 6.428249 15 H 5.255494 5.208698 4.169604 4.591779 6.215363 16 H 4.975019 4.805659 3.776212 4.132597 5.740206 11 12 13 14 15 11 H 0.000000 12 H 2.487332 0.000000 13 H 4.301718 2.466589 0.000000 14 H 7.093220 6.028276 3.728542 0.000000 15 H 6.282681 4.753554 2.297598 1.780193 0.000000 16 H 5.989495 4.775242 2.680619 1.789267 1.788438 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0044907 1.5511167 1.2069374 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9299267376 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.80D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000156 -0.009768 -0.006277 Rot= 1.000000 0.000040 -0.000313 0.000934 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.769381111 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000640873 0.003150526 0.000001893 2 6 -0.001726891 -0.006641759 -0.000416339 3 8 0.000064221 0.005066082 0.001773173 4 6 0.000390778 -0.002184494 -0.001402604 5 6 0.000311840 0.000029757 -0.000118268 6 6 -0.000094969 -0.000058995 0.000180125 7 6 -0.000217437 0.000028988 -0.000024244 8 6 0.000341505 0.000538185 -0.000044932 9 1 0.000007568 0.000022344 0.000006227 10 1 -0.000013594 -0.000019467 -0.000005145 11 1 -0.000000877 0.000017775 -0.000001821 12 1 0.000007329 -0.000013805 -0.000004794 13 1 0.000162015 0.000041810 0.000023524 14 1 0.000057774 0.000008565 -0.000040059 15 1 0.000104571 0.000075520 0.000085821 16 1 -0.000034707 -0.000061032 -0.000012555 ------------------------------------------------------------------- Cartesian Forces: Max 0.006641759 RMS 0.001399322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003817231 RMS 0.000617997 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 10 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00698 0.01775 0.02083 0.02121 0.02129 Eigenvalues --- 0.02165 0.02185 0.02307 0.02375 0.03037 Eigenvalues --- 0.10480 0.10800 0.14608 0.15660 0.15992 Eigenvalues --- 0.16000 0.16030 0.16506 0.17485 0.18492 Eigenvalues --- 0.21259 0.21901 0.22441 0.25382 0.31571 Eigenvalues --- 0.33915 0.34032 0.34798 0.35139 0.35172 Eigenvalues --- 0.35259 0.35283 0.35782 0.41405 0.41997 Eigenvalues --- 0.44630 0.45467 0.46109 0.46820 0.47317 Eigenvalues --- 0.531621000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.63128986D-05 EMin= 6.97996672D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00727929 RMS(Int)= 0.00003909 Iteration 2 RMS(Cart)= 0.00005114 RMS(Int)= 0.00000796 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000796 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64557 -0.00023 0.00000 -0.00022 -0.00022 2.64535 R2 2.64116 -0.00015 0.00000 -0.00051 -0.00051 2.64065 R3 2.05018 0.00012 0.00000 0.00027 0.00027 2.05045 R4 2.58827 0.00030 0.00000 0.00100 0.00100 2.58927 R5 2.64826 -0.00020 0.00000 -0.00087 -0.00087 2.64739 R6 2.68432 0.00030 0.00000 0.00112 0.00112 2.68544 R7 2.06398 0.00001 0.00000 0.00012 0.00012 2.06410 R8 2.07603 -0.00007 0.00000 -0.00021 -0.00021 2.07582 R9 2.07425 -0.00005 0.00000 -0.00030 -0.00030 2.07395 R10 2.63393 0.00029 0.00000 0.00078 0.00078 2.63471 R11 2.05426 0.00000 0.00000 0.00000 0.00000 2.05427 R12 2.64260 0.00005 0.00000 -0.00013 -0.00013 2.64247 R13 2.05257 0.00000 0.00000 0.00002 0.00002 2.05259 R14 2.62980 0.00015 0.00000 0.00063 0.00063 2.63043 R15 2.05407 0.00001 0.00000 0.00000 0.00000 2.05406 R16 2.05158 0.00001 0.00000 0.00002 0.00002 2.05160 A1 2.08657 -0.00009 0.00000 -0.00021 -0.00021 2.08636 A2 2.10496 -0.00006 0.00000 -0.00082 -0.00082 2.10413 A3 2.09165 0.00015 0.00000 0.00104 0.00104 2.09269 A4 2.16224 -0.00071 0.00000 -0.00288 -0.00291 2.15933 A5 2.09151 0.00036 0.00000 0.00123 0.00120 2.09271 A6 2.02660 0.00046 0.00000 0.00263 0.00260 2.02920 A7 2.05503 -0.00057 0.00000 -0.00187 -0.00187 2.05316 A8 1.85159 0.00008 0.00000 0.00072 0.00072 1.85231 A9 1.95444 0.00017 0.00000 0.00056 0.00056 1.95499 A10 1.94370 -0.00008 0.00000 -0.00052 -0.00052 1.94318 A11 1.89712 -0.00012 0.00000 -0.00080 -0.00080 1.89632 A12 1.91262 -0.00001 0.00000 0.00015 0.00015 1.91276 A13 1.90311 -0.00004 0.00000 -0.00010 -0.00010 1.90301 A14 2.10868 -0.00008 0.00000 -0.00053 -0.00053 2.10815 A15 2.07908 0.00003 0.00000 0.00043 0.00043 2.07951 A16 2.09540 0.00005 0.00000 0.00010 0.00010 2.09549 A17 2.08159 0.00009 0.00000 0.00058 0.00057 2.08217 A18 2.10072 -0.00004 0.00000 -0.00040 -0.00040 2.10032 A19 2.10086 -0.00004 0.00000 -0.00017 -0.00016 2.10070 A20 2.10355 -0.00012 0.00000 -0.00029 -0.00029 2.10325 A21 2.09580 0.00005 0.00000 0.00017 0.00017 2.09597 A22 2.08383 0.00007 0.00000 0.00011 0.00011 2.08395 A23 2.09419 -0.00014 0.00000 -0.00061 -0.00061 2.09358 A24 2.06787 0.00007 0.00000 0.00047 0.00047 2.06834 A25 2.12113 0.00008 0.00000 0.00014 0.00014 2.12127 D1 3.08434 0.00089 0.00000 0.00709 0.00707 3.09141 D2 0.02683 -0.00073 0.00000 -0.00752 -0.00752 0.01931 D3 -0.06025 0.00094 0.00000 0.00815 0.00813 -0.05212 D4 -3.11776 -0.00068 0.00000 -0.00646 -0.00645 -3.12421 D5 -0.01649 0.00028 0.00000 0.00248 0.00248 -0.01401 D6 3.13378 0.00019 0.00000 0.00217 0.00217 3.13594 D7 3.12808 0.00023 0.00000 0.00143 0.00142 3.12950 D8 -0.00484 0.00014 0.00000 0.00112 0.00111 -0.00373 D9 0.56549 -0.00382 0.00000 0.00000 0.00000 0.56549 D10 -2.65733 -0.00225 0.00000 0.01406 0.01405 -2.64328 D11 -0.02005 0.00074 0.00000 0.00835 0.00835 -0.01170 D12 3.12360 0.00062 0.00000 0.00649 0.00649 3.13010 D13 -3.08392 -0.00070 0.00000 -0.00490 -0.00492 -3.08884 D14 0.05973 -0.00083 0.00000 -0.00676 -0.00678 0.05296 D15 2.91963 -0.00006 0.00000 -0.01397 -0.01397 2.90566 D16 -1.29643 -0.00006 0.00000 -0.01419 -0.01419 -1.31063 D17 0.83967 -0.00006 0.00000 -0.01430 -0.01430 0.82537 D18 -0.00083 0.00017 0.00000 0.00179 0.00179 0.00096 D19 -3.13927 -0.00005 0.00000 -0.00007 -0.00007 -3.13934 D20 3.13201 0.00026 0.00000 0.00211 0.00211 3.13412 D21 -0.00644 0.00004 0.00000 0.00025 0.00025 -0.00618 D22 0.00781 -0.00017 0.00000 -0.00099 -0.00098 0.00682 D23 -3.13806 -0.00024 0.00000 -0.00240 -0.00240 -3.14046 D24 -3.13693 0.00005 0.00000 0.00087 0.00087 -3.13606 D25 0.00039 -0.00002 0.00000 -0.00055 -0.00055 -0.00016 D26 0.00264 -0.00029 0.00000 -0.00409 -0.00409 -0.00145 D27 -3.14108 -0.00016 0.00000 -0.00217 -0.00218 3.13993 D28 -3.13471 -0.00022 0.00000 -0.00268 -0.00268 -3.13739 D29 0.00476 -0.00009 0.00000 -0.00076 -0.00076 0.00399 Item Value Threshold Converged? Maximum Force 0.000702 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.028800 0.001800 NO RMS Displacement 0.007286 0.001200 NO Predicted change in Energy=-1.318292D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017151 -0.204027 -0.034992 2 6 0 0.008410 -0.178399 1.364398 3 8 0 1.144145 -0.364489 2.107956 4 6 0 2.373432 0.090220 1.558833 5 6 0 -1.235640 -0.063569 -0.704478 6 6 0 -2.426703 0.084938 0.004880 7 6 0 -2.394082 0.093704 1.402806 8 6 0 -1.186165 -0.035997 2.082272 9 1 0 -1.141238 -0.029852 3.166982 10 1 0 -3.315096 0.207628 1.968707 11 1 0 -3.370018 0.191469 -0.522945 12 1 0 -1.247433 -0.079088 -1.791373 13 1 0 0.899801 -0.329976 -0.601270 14 1 0 3.094833 0.078624 2.378897 15 1 0 2.737730 -0.571272 0.761108 16 1 0 2.281419 1.110084 1.164000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399858 0.000000 3 O 2.442659 1.370183 0.000000 4 C 2.888208 2.388156 1.421071 0.000000 5 C 1.397374 2.416835 3.696445 4.262819 0.000000 6 C 2.427144 2.801323 4.168437 5.045403 1.394228 7 C 2.793870 2.418157 3.636788 4.770068 2.409848 8 C 2.424383 1.400939 2.353489 3.600090 2.787325 9 H 3.398021 2.143145 2.540963 3.866971 3.872757 10 H 3.880813 3.399985 4.497948 5.704484 3.397587 11 H 3.411191 3.887497 5.254368 6.109931 2.157213 12 H 2.148041 3.397925 4.583216 4.935910 1.087071 13 H 1.085051 2.163655 2.720441 2.648433 2.154468 14 H 3.948569 3.259030 2.018648 1.092273 5.317933 15 H 2.891023 2.822675 2.096729 1.098476 4.265368 16 H 2.906526 2.620481 2.087777 1.097489 4.151912 6 7 8 9 10 6 C 0.000000 7 C 1.398335 0.000000 8 C 2.422626 1.391962 0.000000 9 H 3.415332 2.167303 1.085658 0.000000 10 H 2.158914 1.086963 2.145833 2.493576 0.000000 11 H 1.086181 2.161140 3.407067 4.316480 2.492309 12 H 2.155019 3.398153 3.874369 4.959737 4.300655 13 H 3.406641 3.878852 3.411609 4.296003 4.965799 14 H 6.010271 5.575048 4.292792 4.310120 6.424335 15 H 5.260595 5.214351 4.174798 4.596494 6.221067 16 H 4.955895 4.790654 3.765749 4.126254 5.725641 11 12 13 14 15 11 H 0.000000 12 H 2.487464 0.000000 13 H 4.302254 2.467774 0.000000 14 H 7.087151 6.022566 3.723777 0.000000 15 H 6.287697 4.758039 2.300495 1.779643 0.000000 16 H 5.968950 4.754067 2.664361 1.789282 1.788155 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9971284 1.5527949 1.2082254 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9601184538 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.79D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000473 -0.002328 0.000609 Rot= 1.000000 -0.000579 -0.000036 0.000273 Ang= -0.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.769394519 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000484392 0.002715022 -0.000065241 2 6 -0.000731662 -0.005309723 -0.000539378 3 8 -0.000128133 0.004879147 0.001692634 4 6 0.000314893 -0.002255710 -0.001146498 5 6 0.000020256 -0.000009026 -0.000005553 6 6 0.000003740 -0.000021331 0.000016606 7 6 -0.000005035 0.000015420 -0.000021415 8 6 0.000078560 -0.000015479 0.000037222 9 1 0.000002790 -0.000001786 -0.000005366 10 1 -0.000004566 0.000003380 -0.000015282 11 1 -0.000006898 0.000003309 0.000003867 12 1 -0.000010293 0.000006758 0.000003218 13 1 0.000007195 -0.000002401 0.000019230 14 1 -0.000021990 -0.000007985 0.000014721 15 1 0.000004636 -0.000002376 -0.000000041 16 1 -0.000007886 0.000002780 0.000011276 ------------------------------------------------------------------- Cartesian Forces: Max 0.005309723 RMS 0.001206154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003569352 RMS 0.000555181 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 10 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.34D-05 DEPred=-1.32D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.58D-02 DXNew= 5.0454D-01 1.0750D-01 Trust test= 1.02D+00 RLast= 3.58D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00704 0.01779 0.02080 0.02119 0.02129 Eigenvalues --- 0.02165 0.02185 0.02324 0.02371 0.02993 Eigenvalues --- 0.10469 0.10798 0.14541 0.15654 0.15992 Eigenvalues --- 0.16000 0.16032 0.16529 0.17494 0.18466 Eigenvalues --- 0.21176 0.21902 0.22433 0.25606 0.31182 Eigenvalues --- 0.33914 0.34033 0.34798 0.35139 0.35172 Eigenvalues --- 0.35259 0.35282 0.35748 0.41291 0.42001 Eigenvalues --- 0.44634 0.45426 0.46109 0.46882 0.47328 Eigenvalues --- 0.532211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.17848986D-07 EMin= 7.04006788D-03 Quartic linear search produced a step of 0.01886. Iteration 1 RMS(Cart)= 0.00026751 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000015 Iteration 1 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 2.64535 -0.00003 0.00000 -0.00003 -0.00004 2.64531 R2 2.64065 -0.00001 -0.00001 -0.00001 -0.00002 2.64063 R3 2.05045 0.00000 0.00001 -0.00002 -0.00001 2.05044 R4 2.58927 0.00009 0.00002 0.00023 0.00025 2.58952 R5 2.64739 -0.00007 -0.00002 -0.00011 -0.00013 2.64726 R6 2.68544 -0.00004 0.00002 -0.00008 -0.00006 2.68538 R7 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R8 2.07582 0.00000 0.00000 0.00001 0.00000 2.07582 R9 2.07395 0.00000 -0.00001 0.00000 -0.00001 2.07394 R10 2.63471 0.00002 0.00001 0.00001 0.00002 2.63473 R11 2.05427 0.00000 0.00000 -0.00001 -0.00001 2.05425 R12 2.64247 0.00000 0.00000 -0.00003 -0.00004 2.64243 R13 2.05259 0.00000 0.00000 0.00002 0.00002 2.05260 R14 2.63043 0.00002 0.00001 0.00005 0.00006 2.63049 R15 2.05406 0.00000 0.00000 -0.00001 -0.00001 2.05405 R16 2.05160 -0.00001 0.00000 -0.00002 -0.00002 2.05157 A1 2.08636 -0.00004 0.00000 -0.00005 -0.00005 2.08630 A2 2.10413 0.00000 -0.00002 -0.00013 -0.00014 2.10399 A3 2.09269 0.00004 0.00002 0.00018 0.00019 2.09289 A4 2.15933 -0.00001 -0.00005 0.00000 -0.00005 2.15927 A5 2.09271 0.00011 0.00002 0.00018 0.00020 2.09291 A6 2.02920 -0.00003 0.00005 -0.00018 -0.00013 2.02907 A7 2.05316 -0.00007 -0.00004 -0.00020 -0.00023 2.05293 A8 1.85231 -0.00005 0.00001 -0.00024 -0.00023 1.85208 A9 1.95499 0.00001 0.00001 0.00007 0.00008 1.95508 A10 1.94318 -0.00001 -0.00001 -0.00002 -0.00003 1.94315 A11 1.89632 0.00001 -0.00002 0.00004 0.00002 1.89634 A12 1.91276 0.00001 0.00000 0.00002 0.00002 1.91279 A13 1.90301 0.00001 0.00000 0.00013 0.00012 1.90314 A14 2.10815 -0.00002 -0.00001 -0.00007 -0.00008 2.10807 A15 2.07951 0.00002 0.00001 0.00012 0.00013 2.07963 A16 2.09549 0.00000 0.00000 -0.00005 -0.00004 2.09545 A17 2.08217 0.00002 0.00001 0.00006 0.00007 2.08224 A18 2.10032 0.00000 -0.00001 0.00004 0.00003 2.10035 A19 2.10070 -0.00002 0.00000 -0.00010 -0.00010 2.10059 A20 2.10325 0.00000 -0.00001 0.00003 0.00002 2.10328 A21 2.09597 -0.00002 0.00000 -0.00014 -0.00014 2.09583 A22 2.08395 0.00002 0.00000 0.00012 0.00012 2.08407 A23 2.09358 -0.00006 -0.00001 -0.00015 -0.00016 2.09342 A24 2.06834 0.00003 0.00001 0.00005 0.00006 2.06840 A25 2.12127 0.00003 0.00000 0.00010 0.00010 2.12137 D1 3.09141 0.00062 0.00013 -0.00004 0.00010 3.09151 D2 0.01931 -0.00052 -0.00014 -0.00004 -0.00019 0.01913 D3 -0.05212 0.00069 0.00015 0.00006 0.00022 -0.05190 D4 -3.12421 -0.00046 -0.00012 0.00006 -0.00007 -3.12428 D5 -0.01401 0.00022 0.00005 0.00017 0.00022 -0.01380 D6 3.13594 0.00014 0.00004 -0.00003 0.00001 3.13596 D7 3.12950 0.00015 0.00003 0.00007 0.00010 3.12960 D8 -0.00373 0.00007 0.00002 -0.00012 -0.00010 -0.00383 D9 0.56549 -0.00357 0.00000 0.00000 0.00000 0.56549 D10 -2.64328 -0.00246 0.00027 0.00002 0.00028 -2.64299 D11 -0.01170 0.00051 0.00016 -0.00020 -0.00004 -0.01174 D12 3.13010 0.00044 0.00012 0.00004 0.00016 3.13026 D13 -3.08884 -0.00055 -0.00009 -0.00021 -0.00031 -3.08915 D14 0.05296 -0.00062 -0.00013 0.00002 -0.00011 0.05285 D15 2.90566 0.00000 -0.00026 0.00046 0.00020 2.90586 D16 -1.31063 -0.00001 -0.00027 0.00040 0.00013 -1.31050 D17 0.82537 0.00002 -0.00027 0.00060 0.00033 0.82570 D18 0.00096 0.00010 0.00003 -0.00004 -0.00001 0.00095 D19 -3.13934 -0.00004 0.00000 -0.00027 -0.00027 -3.13961 D20 3.13412 0.00018 0.00004 0.00015 0.00019 3.13431 D21 -0.00618 0.00004 0.00000 -0.00008 -0.00007 -0.00626 D22 0.00682 -0.00012 -0.00002 -0.00020 -0.00022 0.00660 D23 -3.14046 -0.00017 -0.00005 -0.00015 -0.00019 -3.14065 D24 -3.13606 0.00003 0.00002 0.00003 0.00004 -3.13602 D25 -0.00016 -0.00003 -0.00001 0.00008 0.00007 -0.00009 D26 -0.00145 -0.00019 -0.00008 0.00032 0.00025 -0.00120 D27 3.13993 -0.00012 -0.00004 0.00008 0.00004 3.13997 D28 -3.13739 -0.00013 -0.00005 0.00027 0.00022 -3.13717 D29 0.00399 -0.00006 -0.00001 0.00003 0.00001 0.00400 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000830 0.001800 YES RMS Displacement 0.000267 0.001200 YES Predicted change in Energy=-6.712854D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3999 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3974 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0851 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3702 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.4009 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.4211 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0923 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0985 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0975 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3942 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0871 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3983 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0862 -DE/DX = 0.0 ! ! R14 R(7,8) 1.392 -DE/DX = 0.0 ! ! R15 R(7,10) 1.087 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0857 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.5396 -DE/DX = 0.0 ! ! A2 A(2,1,13) 120.558 -DE/DX = 0.0 ! ! A3 A(5,1,13) 119.9023 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.7203 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9036 -DE/DX = 0.0001 ! ! A6 A(3,2,8) 116.2649 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.6374 -DE/DX = -0.0001 ! ! A8 A(3,4,14) 106.1297 -DE/DX = 0.0 ! ! A9 A(3,4,15) 112.0128 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.336 -DE/DX = 0.0 ! ! A11 A(14,4,15) 108.651 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.5933 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.0347 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.7883 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.1469 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.063 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.2993 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.3396 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.3611 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.5076 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0902 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.4014 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.9532 -DE/DX = -0.0001 ! ! A24 A(2,8,9) 118.5069 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.5399 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 177.1247 -DE/DX = 0.0006 ! ! D2 D(5,1,2,8) 1.1064 -DE/DX = -0.0005 ! ! D3 D(13,1,2,3) -2.986 -DE/DX = 0.0007 ! ! D4 D(13,1,2,8) -179.0043 -DE/DX = -0.0005 ! ! D5 D(2,1,5,6) -0.8027 -DE/DX = 0.0002 ! ! D6 D(2,1,5,12) 179.6764 -DE/DX = 0.0001 ! ! D7 D(13,1,5,6) 179.3073 -DE/DX = 0.0002 ! ! D8 D(13,1,5,12) -0.2136 -DE/DX = 0.0001 ! ! D9 D(1,2,3,4) 32.4001 -DE/DX = -0.0036 ! ! D10 D(8,2,3,4) -151.4488 -DE/DX = -0.0025 ! ! D11 D(1,2,8,7) -0.6703 -DE/DX = 0.0005 ! ! D12 D(1,2,8,9) 179.3414 -DE/DX = 0.0004 ! ! D13 D(3,2,8,7) -176.9776 -DE/DX = -0.0006 ! ! D14 D(3,2,8,9) 3.0341 -DE/DX = -0.0006 ! ! D15 D(2,3,4,14) 166.4821 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -75.0933 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 47.2905 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) 0.0551 -DE/DX = 0.0001 ! ! D19 D(1,5,6,11) -179.8709 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.5717 -DE/DX = 0.0002 ! ! D21 D(12,5,6,11) -0.3543 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.3909 -DE/DX = -0.0001 ! ! D23 D(5,6,7,10) -179.9353 -DE/DX = -0.0002 ! ! D24 D(11,6,7,8) -179.6831 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.0093 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) -0.0832 -DE/DX = -0.0002 ! ! D27 D(6,7,8,9) 179.9048 -DE/DX = -0.0001 ! ! D28 D(10,7,8,2) -179.7592 -DE/DX = -0.0001 ! ! D29 D(10,7,8,9) 0.2287 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01451180 RMS(Int)= 0.00480321 Iteration 2 RMS(Cart)= 0.00022258 RMS(Int)= 0.00480082 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00480082 Iteration 1 RMS(Cart)= 0.00595438 RMS(Int)= 0.00196194 Iteration 2 RMS(Cart)= 0.00243748 RMS(Int)= 0.00218612 Iteration 3 RMS(Cart)= 0.00099660 RMS(Int)= 0.00238631 Iteration 4 RMS(Cart)= 0.00040730 RMS(Int)= 0.00248151 Iteration 5 RMS(Cart)= 0.00016643 RMS(Int)= 0.00252233 Iteration 6 RMS(Cart)= 0.00006800 RMS(Int)= 0.00253931 Iteration 7 RMS(Cart)= 0.00002778 RMS(Int)= 0.00254630 Iteration 8 RMS(Cart)= 0.00001135 RMS(Int)= 0.00254916 Iteration 9 RMS(Cart)= 0.00000464 RMS(Int)= 0.00255033 Iteration 10 RMS(Cart)= 0.00000189 RMS(Int)= 0.00255081 Iteration 11 RMS(Cart)= 0.00000077 RMS(Int)= 0.00255100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021883 -0.223463 -0.044678 2 6 0 0.012002 -0.186575 1.354427 3 8 0 1.147440 -0.392096 2.093572 4 6 0 2.373089 0.100047 1.569090 5 6 0 -1.242051 -0.074187 -0.709161 6 6 0 -2.428021 0.090139 0.004960 7 6 0 -2.388637 0.103754 1.402499 8 6 0 -1.178786 -0.034775 2.076822 9 1 0 -1.129200 -0.026978 3.161308 10 1 0 -3.306046 0.227406 1.972200 11 1 0 -3.372864 0.203119 -0.518796 12 1 0 -1.259433 -0.096349 -1.795862 13 1 0 0.890646 -0.364088 -0.614637 14 1 0 3.091911 0.060694 2.390587 15 1 0 2.747450 -0.521839 0.744513 16 1 0 2.270625 1.135192 1.218936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400002 0.000000 3 O 2.442922 1.370326 0.000000 4 C 2.905993 2.388087 1.421091 0.000000 5 C 1.397366 2.417370 3.696762 4.276684 0.000000 6 C 2.426997 2.802026 4.168786 5.049481 1.394094 7 C 2.793371 2.418610 3.636935 4.764641 2.409446 8 C 2.423797 1.401026 2.353569 3.590513 2.786980 9 H 3.397515 2.143043 2.540958 3.849327 3.872402 10 H 3.880311 3.400363 4.498006 5.694848 3.397165 11 H 3.411134 3.888206 5.254702 6.114398 2.157198 12 H 2.148100 3.398384 4.583471 4.955471 1.087066 13 H 1.085052 2.163502 2.720500 2.679873 2.154385 14 H 3.963203 3.258928 2.018466 1.092297 5.330090 15 H 2.895005 2.822600 2.096860 1.098552 4.269622 16 H 2.949280 2.620458 2.087856 1.097557 4.185576 6 7 8 9 10 6 C 0.000000 7 C 1.398161 0.000000 8 C 2.422562 1.391992 0.000000 9 H 3.415141 2.167183 1.085647 0.000000 10 H 2.158658 1.086963 2.145908 2.493461 0.000000 11 H 1.086192 2.161007 3.407023 4.316264 2.492010 12 H 2.154840 3.397744 3.874014 4.959366 4.300202 13 H 3.406432 3.878327 3.411004 4.295484 4.965261 14 H 6.013463 5.569074 4.283272 4.291792 6.413790 15 H 5.263740 5.215717 4.174638 4.595019 6.222009 16 H 4.964186 4.775593 3.742088 4.084392 5.700065 11 12 13 14 15 11 H 0.000000 12 H 2.487403 0.000000 13 H 4.302143 2.467756 0.000000 14 H 7.090706 6.040300 3.749317 0.000000 15 H 6.291244 4.763366 2.306489 1.779764 0.000000 16 H 5.978080 4.802813 2.741199 1.789365 1.788349 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9963007 1.5494078 1.2086891 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8789771449 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.80D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000255 -0.009682 -0.006971 Rot= 1.000000 0.000067 -0.000347 0.000908 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.768995840 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000742833 0.003258268 -0.000011430 2 6 -0.001947452 -0.006845345 -0.000505343 3 8 0.000110931 0.005146050 0.002012328 4 6 0.000421159 -0.002190674 -0.001541387 5 6 0.000333906 0.000032519 -0.000126694 6 6 -0.000099292 -0.000057217 0.000194675 7 6 -0.000231587 0.000049956 -0.000020197 8 6 0.000377971 0.000559072 -0.000047333 9 1 0.000008395 0.000016974 0.000006696 10 1 -0.000015659 -0.000020774 -0.000005623 11 1 -0.000001451 0.000012029 -0.000000716 12 1 0.000003197 -0.000013340 -0.000004430 13 1 0.000166825 0.000013312 0.000026168 14 1 0.000061527 0.000013496 -0.000040484 15 1 0.000076022 0.000077452 0.000050499 16 1 -0.000007325 -0.000051777 0.000013270 ------------------------------------------------------------------- Cartesian Forces: Max 0.006845345 RMS 0.001448546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003928253 RMS 0.000637871 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 11 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00704 0.01779 0.02081 0.02119 0.02129 Eigenvalues --- 0.02165 0.02185 0.02324 0.02371 0.02995 Eigenvalues --- 0.10469 0.10799 0.14541 0.15654 0.15992 Eigenvalues --- 0.16000 0.16032 0.16529 0.17493 0.18465 Eigenvalues --- 0.21173 0.21900 0.22426 0.25584 0.31179 Eigenvalues --- 0.33914 0.34033 0.34798 0.35139 0.35172 Eigenvalues --- 0.35259 0.35282 0.35748 0.41292 0.41999 Eigenvalues --- 0.44634 0.45425 0.46109 0.46882 0.47327 Eigenvalues --- 0.532151000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.74471690D-05 EMin= 7.03908157D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00648150 RMS(Int)= 0.00002550 Iteration 2 RMS(Cart)= 0.00004001 RMS(Int)= 0.00000890 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000890 Iteration 1 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64562 -0.00025 0.00000 -0.00028 -0.00028 2.64534 R2 2.64064 -0.00016 0.00000 -0.00053 -0.00053 2.64011 R3 2.05045 0.00012 0.00000 0.00025 0.00025 2.05071 R4 2.58954 0.00037 0.00000 0.00135 0.00135 2.59089 R5 2.64756 -0.00022 0.00000 -0.00099 -0.00099 2.64657 R6 2.68547 0.00029 0.00000 0.00100 0.00100 2.68647 R7 2.06414 0.00001 0.00000 0.00010 0.00010 2.06424 R8 2.07596 -0.00006 0.00000 -0.00020 -0.00020 2.07577 R9 2.07408 -0.00005 0.00000 -0.00027 -0.00027 2.07381 R10 2.63445 0.00031 0.00000 0.00082 0.00082 2.63527 R11 2.05426 0.00000 0.00000 -0.00001 -0.00001 2.05425 R12 2.64214 0.00006 0.00000 -0.00015 -0.00015 2.64199 R13 2.05260 0.00000 0.00000 0.00003 0.00003 2.05264 R14 2.63048 0.00016 0.00000 0.00067 0.00067 2.63116 R15 2.05406 0.00001 0.00000 -0.00001 -0.00001 2.05406 R16 2.05158 0.00001 0.00000 0.00000 0.00000 2.05157 A1 2.08695 -0.00010 0.00000 -0.00031 -0.00031 2.08665 A2 2.10366 -0.00006 0.00000 -0.00091 -0.00091 2.10275 A3 2.09257 0.00016 0.00000 0.00122 0.00122 2.09379 A4 2.15934 -0.00076 0.00000 -0.00287 -0.00291 2.15643 A5 2.09159 0.00040 0.00000 0.00147 0.00144 2.09304 A6 2.02905 0.00048 0.00000 0.00251 0.00248 2.03153 A7 2.05287 -0.00060 0.00000 -0.00208 -0.00208 2.05079 A8 1.85202 0.00008 0.00000 0.00042 0.00042 1.85244 A9 1.95507 0.00014 0.00000 0.00072 0.00072 1.95579 A10 1.94319 -0.00006 0.00000 -0.00052 -0.00052 1.94267 A11 1.89638 -0.00010 0.00000 -0.00065 -0.00065 1.89573 A12 1.91278 -0.00003 0.00000 0.00001 0.00001 1.91279 A13 1.90313 -0.00004 0.00000 0.00001 0.00001 1.90314 A14 2.10812 -0.00009 0.00000 -0.00059 -0.00059 2.10753 A15 2.07962 0.00004 0.00000 0.00055 0.00055 2.08017 A16 2.09541 0.00005 0.00000 0.00004 0.00004 2.09545 A17 2.08197 0.00010 0.00000 0.00067 0.00066 2.08264 A18 2.10048 -0.00005 0.00000 -0.00037 -0.00036 2.10012 A19 2.10072 -0.00005 0.00000 -0.00030 -0.00030 2.10043 A20 2.10334 -0.00013 0.00000 -0.00031 -0.00031 2.10303 A21 2.09581 0.00005 0.00000 0.00003 0.00003 2.09584 A22 2.08403 0.00008 0.00000 0.00028 0.00028 2.08430 A23 2.09408 -0.00015 0.00000 -0.00075 -0.00075 2.09333 A24 2.06806 0.00007 0.00000 0.00050 0.00050 2.06857 A25 2.12104 0.00008 0.00000 0.00025 0.00025 2.12129 D1 3.08057 0.00093 0.00000 0.00764 0.00763 3.08820 D2 0.02821 -0.00076 0.00000 -0.00799 -0.00799 0.02022 D3 -0.06391 0.00099 0.00000 0.00901 0.00899 -0.05492 D4 -3.11626 -0.00069 0.00000 -0.00662 -0.00662 -3.12289 D5 -0.01751 0.00029 0.00000 0.00288 0.00287 -0.01464 D6 3.13353 0.00020 0.00000 0.00240 0.00240 3.13593 D7 3.12694 0.00023 0.00000 0.00153 0.00152 3.12846 D8 -0.00519 0.00014 0.00000 0.00105 0.00104 -0.00415 D9 0.62832 -0.00393 0.00000 0.00000 0.00000 0.62832 D10 -2.59958 -0.00230 0.00000 0.01508 0.01507 -2.58450 D11 -0.02075 0.00077 0.00000 0.00854 0.00854 -0.01220 D12 3.12260 0.00063 0.00000 0.00678 0.00679 3.12940 D13 -3.07960 -0.00074 0.00000 -0.00569 -0.00572 -3.08531 D14 0.06376 -0.00087 0.00000 -0.00744 -0.00746 0.05629 D15 2.90585 -0.00002 0.00000 -0.00804 -0.00804 2.89781 D16 -1.31050 -0.00001 0.00000 -0.00817 -0.00817 -1.31867 D17 0.82573 0.00000 0.00000 -0.00802 -0.00802 0.81770 D18 -0.00084 0.00018 0.00000 0.00175 0.00175 0.00091 D19 -3.13897 -0.00005 0.00000 -0.00033 -0.00033 -3.13930 D20 3.13121 0.00027 0.00000 0.00224 0.00223 3.13345 D21 -0.00691 0.00005 0.00000 0.00016 0.00015 -0.00676 D22 0.00850 -0.00017 0.00000 -0.00123 -0.00123 0.00728 D23 -3.13770 -0.00025 0.00000 -0.00258 -0.00258 -3.14027 D24 -3.13656 0.00005 0.00000 0.00086 0.00086 -3.13570 D25 0.00043 -0.00003 0.00000 -0.00049 -0.00049 -0.00006 D26 0.00230 -0.00030 0.00000 -0.00392 -0.00393 -0.00163 D27 -3.14111 -0.00017 0.00000 -0.00212 -0.00212 3.13995 D28 -3.13472 -0.00023 0.00000 -0.00258 -0.00258 -3.13730 D29 0.00506 -0.00009 0.00000 -0.00078 -0.00078 0.00428 Item Value Threshold Converged? Maximum Force 0.000753 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.025965 0.001800 NO RMS Displacement 0.006491 0.001200 NO Predicted change in Energy=-1.375163D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020949 -0.228701 -0.043215 2 6 0 0.010612 -0.198121 1.355950 3 8 0 1.148780 -0.401163 2.092906 4 6 0 2.369934 0.101858 1.566828 5 6 0 -1.239653 -0.074153 -0.708588 6 6 0 -2.425810 0.092621 0.005499 7 6 0 -2.387733 0.105450 1.403001 8 6 0 -1.178520 -0.037795 2.078217 9 1 0 -1.129103 -0.028803 3.162701 10 1 0 -3.305058 0.233387 1.971883 11 1 0 -3.369798 0.210051 -0.518854 12 1 0 -1.256452 -0.093562 -1.795345 13 1 0 0.892741 -0.369838 -0.611440 14 1 0 3.089716 0.071255 2.387928 15 1 0 2.750652 -0.517607 0.743478 16 1 0 2.256885 1.135121 1.214831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399855 0.000000 3 O 2.441520 1.371042 0.000000 4 C 2.901350 2.387647 1.421621 0.000000 5 C 1.397084 2.416784 3.695932 4.270552 0.000000 6 C 2.426721 2.800786 4.168787 5.043510 1.394526 7 C 2.793718 2.417938 3.638619 4.760488 2.410218 8 C 2.424230 1.400503 2.355541 3.587833 2.787713 9 H 3.397920 2.142888 2.543986 3.848005 3.873132 10 H 3.880659 3.399888 4.500441 5.690949 3.397853 11 H 3.410795 3.886986 5.254751 6.107888 2.157380 12 H 2.148183 3.398095 4.582386 4.949048 1.087061 13 H 1.085187 2.162930 2.716620 2.673845 2.154988 14 H 3.959378 3.258593 2.019270 1.092350 5.324753 15 H 2.895536 2.825777 2.097740 1.098449 4.269389 16 H 2.937893 2.615949 2.087841 1.097412 4.169851 6 7 8 9 10 6 C 0.000000 7 C 1.398079 0.000000 8 C 2.422582 1.392348 0.000000 9 H 3.415277 2.167653 1.085646 0.000000 10 H 2.158601 1.086959 2.146395 2.494307 0.000000 11 H 1.086208 2.160768 3.407038 4.316435 2.491688 12 H 2.155250 3.398355 3.874748 4.960104 4.300662 13 H 3.406944 3.878838 3.410958 4.295149 4.965779 14 H 6.008116 5.565402 4.280847 4.290539 6.410345 15 H 5.264290 5.217871 4.177337 4.598269 6.224516 16 H 4.947416 4.761103 3.731377 4.076007 5.685196 11 12 13 14 15 11 H 0.000000 12 H 2.487537 0.000000 13 H 4.302799 2.469209 0.000000 14 H 7.084770 6.034577 3.743991 0.000000 15 H 6.291492 4.762596 2.304229 1.779309 0.000000 16 H 5.959947 4.786894 2.731493 1.789295 1.788152 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9878951 1.5512460 1.2101666 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9120779748 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.78D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000626 -0.003093 0.000528 Rot= 1.000000 -0.000422 -0.000027 0.000271 Ang= -0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.769010069 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000567808 0.002774820 -0.000061474 2 6 -0.000796502 -0.005427402 -0.000547042 3 8 -0.000189505 0.004903629 0.001854261 4 6 0.000362497 -0.002258715 -0.001259108 5 6 0.000023889 -0.000001074 -0.000004800 6 6 -0.000005681 -0.000006285 0.000021594 7 6 -0.000022612 0.000013539 -0.000016174 8 6 0.000056516 0.000009350 0.000009665 9 1 0.000000723 -0.000003882 -0.000000440 10 1 0.000000233 -0.000001787 -0.000001943 11 1 0.000000308 -0.000007007 -0.000002145 12 1 -0.000005480 0.000008153 -0.000000022 13 1 -0.000001203 -0.000014646 0.000005249 14 1 0.000002036 -0.000004616 0.000000315 15 1 0.000002727 0.000008661 -0.000002614 16 1 0.000004247 0.000007261 0.000004678 ------------------------------------------------------------------- Cartesian Forces: Max 0.005427402 RMS 0.001231197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003665793 RMS 0.000570057 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 11 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.42D-05 DEPred=-1.38D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-02 DXNew= 5.0454D-01 9.3527D-02 Trust test= 1.03D+00 RLast= 3.12D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00717 0.01786 0.02075 0.02121 0.02128 Eigenvalues --- 0.02164 0.02189 0.02324 0.02372 0.02892 Eigenvalues --- 0.10462 0.10798 0.14514 0.15646 0.15993 Eigenvalues --- 0.16000 0.16033 0.16524 0.17496 0.18460 Eigenvalues --- 0.21123 0.21898 0.22423 0.25610 0.30747 Eigenvalues --- 0.33914 0.34033 0.34798 0.35138 0.35172 Eigenvalues --- 0.35259 0.35282 0.35708 0.41181 0.41997 Eigenvalues --- 0.44625 0.45393 0.46109 0.46902 0.47316 Eigenvalues --- 0.532591000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.06077998D-07 EMin= 7.16843227D-03 Quartic linear search produced a step of 0.03789. Iteration 1 RMS(Cart)= 0.00059940 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64534 -0.00004 -0.00001 -0.00003 -0.00004 2.64530 R2 2.64011 -0.00001 -0.00002 -0.00001 -0.00003 2.64008 R3 2.05071 0.00000 0.00001 -0.00002 -0.00001 2.05069 R4 2.59089 0.00008 0.00005 0.00017 0.00022 2.59111 R5 2.64657 -0.00005 -0.00004 -0.00005 -0.00009 2.64648 R6 2.68647 -0.00001 0.00004 -0.00005 -0.00001 2.68646 R7 2.06424 0.00000 0.00000 0.00000 0.00001 2.06425 R8 2.07577 0.00000 -0.00001 -0.00001 -0.00002 2.07575 R9 2.07381 0.00000 -0.00001 0.00003 0.00002 2.07382 R10 2.63527 0.00003 0.00003 0.00001 0.00004 2.63531 R11 2.05425 0.00000 0.00000 0.00000 0.00000 2.05425 R12 2.64199 0.00001 -0.00001 -0.00002 -0.00002 2.64196 R13 2.05264 0.00000 0.00000 0.00000 0.00000 2.05264 R14 2.63116 0.00002 0.00003 0.00003 0.00006 2.63121 R15 2.05406 0.00000 0.00000 0.00000 0.00000 2.05405 R16 2.05157 0.00000 0.00000 -0.00001 -0.00001 2.05157 A1 2.08665 -0.00005 -0.00001 -0.00005 -0.00006 2.08659 A2 2.10275 0.00002 -0.00003 0.00002 -0.00001 2.10274 A3 2.09379 0.00003 0.00005 0.00002 0.00007 2.09386 A4 2.15643 -0.00005 -0.00011 -0.00002 -0.00013 2.15630 A5 2.09304 0.00010 0.00005 0.00009 0.00014 2.09318 A6 2.03153 0.00001 0.00009 -0.00007 0.00003 2.03155 A7 2.05079 -0.00006 -0.00008 -0.00011 -0.00019 2.05060 A8 1.85244 -0.00001 0.00002 -0.00006 -0.00005 1.85240 A9 1.95579 0.00001 0.00003 0.00009 0.00012 1.95591 A10 1.94267 0.00000 -0.00002 0.00002 0.00000 1.94267 A11 1.89573 0.00000 -0.00002 -0.00003 -0.00006 1.89568 A12 1.91279 0.00000 0.00000 -0.00002 -0.00002 1.91276 A13 1.90314 0.00000 0.00000 0.00000 0.00000 1.90315 A14 2.10753 -0.00001 -0.00002 -0.00001 -0.00003 2.10750 A15 2.08017 0.00001 0.00002 0.00005 0.00007 2.08024 A16 2.09545 0.00000 0.00000 -0.00004 -0.00004 2.09541 A17 2.08264 0.00002 0.00003 0.00003 0.00005 2.08269 A18 2.10012 -0.00001 -0.00001 -0.00002 -0.00003 2.10008 A19 2.10043 -0.00001 -0.00001 -0.00001 -0.00002 2.10041 A20 2.10303 -0.00001 -0.00001 -0.00002 -0.00003 2.10300 A21 2.09584 0.00000 0.00000 -0.00002 -0.00002 2.09582 A22 2.08430 0.00001 0.00001 0.00003 0.00004 2.08435 A23 2.09333 -0.00005 -0.00003 -0.00004 -0.00007 2.09326 A24 2.06857 0.00002 0.00002 0.00001 0.00003 2.06860 A25 2.12129 0.00003 0.00001 0.00003 0.00004 2.12133 D1 3.08820 0.00065 0.00029 0.00019 0.00048 3.08867 D2 0.02022 -0.00053 -0.00030 0.00019 -0.00012 0.02011 D3 -0.05492 0.00072 0.00034 0.00028 0.00062 -0.05430 D4 -3.12289 -0.00047 -0.00025 0.00027 0.00002 -3.12287 D5 -0.01464 0.00022 0.00011 -0.00014 -0.00003 -0.01467 D6 3.13593 0.00014 0.00009 -0.00017 -0.00008 3.13585 D7 3.12846 0.00015 0.00006 -0.00022 -0.00016 3.12830 D8 -0.00415 0.00007 0.00004 -0.00026 -0.00022 -0.00437 D9 0.62832 -0.00367 0.00000 0.00000 0.00000 0.62832 D10 -2.58450 -0.00252 0.00057 0.00001 0.00058 -2.58392 D11 -0.01220 0.00053 0.00032 -0.00015 0.00017 -0.01203 D12 3.12940 0.00045 0.00026 -0.00016 0.00010 3.12949 D13 -3.08531 -0.00057 -0.00022 -0.00016 -0.00038 -3.08569 D14 0.05629 -0.00065 -0.00028 -0.00017 -0.00045 0.05584 D15 2.89781 0.00001 -0.00030 0.00155 0.00124 2.89905 D16 -1.31867 0.00001 -0.00031 0.00152 0.00121 -1.31746 D17 0.81770 0.00002 -0.00030 0.00160 0.00130 0.81900 D18 0.00091 0.00011 0.00007 0.00005 0.00012 0.00103 D19 -3.13930 -0.00003 -0.00001 0.00009 0.00007 -3.13922 D20 3.13345 0.00019 0.00008 0.00009 0.00018 3.13362 D21 -0.00676 0.00004 0.00001 0.00013 0.00013 -0.00663 D22 0.00728 -0.00011 -0.00005 -0.00002 -0.00006 0.00721 D23 -3.14027 -0.00017 -0.00010 0.00005 -0.00005 -3.14032 D24 -3.13570 0.00003 0.00003 -0.00005 -0.00002 -3.13572 D25 -0.00006 -0.00003 -0.00002 0.00001 -0.00001 -0.00007 D26 -0.00163 -0.00021 -0.00015 0.00007 -0.00008 -0.00171 D27 3.13995 -0.00012 -0.00008 0.00008 0.00000 3.13995 D28 -3.13730 -0.00015 -0.00010 0.00000 -0.00010 -3.13740 D29 0.00428 -0.00006 -0.00003 0.00001 -0.00002 0.00426 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002144 0.001800 NO RMS Displacement 0.000599 0.001200 YES Predicted change in Energy=-7.671863D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020872 -0.229159 -0.043111 2 6 0 0.010517 -0.198548 1.356033 3 8 0 1.148840 -0.401323 2.093036 4 6 0 2.369723 0.102107 1.566734 5 6 0 -1.239484 -0.074356 -0.708564 6 6 0 -2.425654 0.092663 0.005485 7 6 0 -2.387686 0.105624 1.402976 8 6 0 -1.178513 -0.037814 2.078284 9 1 0 -1.129107 -0.028730 3.162765 10 1 0 -3.305039 0.233799 1.971758 11 1 0 -3.369588 0.210224 -0.518939 12 1 0 -1.256275 -0.093693 -1.795322 13 1 0 0.892841 -0.370642 -0.611199 14 1 0 3.089975 0.070543 2.387390 15 1 0 2.749976 -0.516472 0.742517 16 1 0 2.256590 1.135777 1.215939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399831 0.000000 3 O 2.441514 1.371157 0.000000 4 C 2.901083 2.387602 1.421615 0.000000 5 C 1.397070 2.416710 3.695938 4.270186 0.000000 6 C 2.426707 2.800663 4.168801 5.043137 1.394547 7 C 2.793753 2.417871 3.638708 4.760228 2.410262 8 C 2.424265 1.400455 2.355617 3.587651 2.787754 9 H 3.397940 2.142863 2.544050 3.847889 3.873170 10 H 3.880693 3.399845 4.500570 5.690721 3.397881 11 H 3.410772 3.886865 5.254769 6.107488 2.157379 12 H 2.148212 3.398058 4.582417 4.948699 1.087060 13 H 1.085179 2.162895 2.716498 2.673586 2.155012 14 H 3.959107 3.258707 2.019234 1.092353 5.324485 15 H 2.894367 2.825264 2.097808 1.098438 4.268125 16 H 2.938553 2.616275 2.087842 1.097420 4.170211 6 7 8 9 10 6 C 0.000000 7 C 1.398067 0.000000 8 C 2.422578 1.392377 0.000000 9 H 3.415287 2.167701 1.085644 0.000000 10 H 2.158579 1.086957 2.146446 2.494413 0.000000 11 H 1.086209 2.160748 3.407037 4.316456 2.491645 12 H 2.155245 3.398372 3.874789 4.960143 4.300648 13 H 3.406958 3.878865 3.410953 4.295112 4.965804 14 H 6.008005 5.565525 4.281037 4.290888 6.410585 15 H 5.263213 5.217163 4.176891 4.598128 6.223917 16 H 4.947393 4.760830 3.731071 4.075433 5.684763 11 12 13 14 15 11 H 0.000000 12 H 2.487490 0.000000 13 H 4.302815 2.469321 0.000000 14 H 7.084646 6.034231 3.743471 0.000000 15 H 6.290343 4.761241 2.302773 1.779267 0.000000 16 H 5.959893 4.787432 2.732680 1.789289 1.788152 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9874042 1.5513602 1.2102500 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9139709397 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.78D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000062 -0.000250 0.000054 Rot= 1.000000 0.000026 0.000006 0.000008 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.769010166 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000546428 0.002758318 -0.000067988 2 6 -0.000692474 -0.005381820 -0.000503221 3 8 -0.000245271 0.004884023 0.001805726 4 6 0.000377930 -0.002249928 -0.001233974 5 6 0.000005165 -0.000005395 -0.000000655 6 6 -0.000002792 -0.000000076 0.000008828 7 6 -0.000008123 0.000002127 -0.000008052 8 6 0.000018598 -0.000002260 0.000002590 9 1 0.000000207 0.000000279 -0.000000116 10 1 0.000001416 -0.000001132 0.000001098 11 1 0.000000675 -0.000003803 -0.000001848 12 1 -0.000002400 0.000001681 -0.000000041 13 1 -0.000003810 -0.000005439 -0.000000829 14 1 0.000000720 -0.000002061 0.000000172 15 1 0.000002010 0.000002499 -0.000002725 16 1 0.000001722 0.000002986 0.000001036 ------------------------------------------------------------------- Cartesian Forces: Max 0.005381820 RMS 0.001220580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003653930 RMS 0.000568002 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 11 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.69D-08 DEPred=-7.67D-08 R= 1.26D+00 Trust test= 1.26D+00 RLast= 2.53D-03 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00574 0.01701 0.02051 0.02123 0.02128 Eigenvalues --- 0.02165 0.02180 0.02331 0.02372 0.03034 Eigenvalues --- 0.10428 0.10806 0.14617 0.15598 0.15960 Eigenvalues --- 0.15999 0.16031 0.16494 0.17497 0.18458 Eigenvalues --- 0.20970 0.21812 0.22282 0.25737 0.30057 Eigenvalues --- 0.33880 0.34040 0.34798 0.35139 0.35172 Eigenvalues --- 0.35258 0.35279 0.35706 0.40681 0.42001 Eigenvalues --- 0.43716 0.45278 0.46091 0.46875 0.47341 Eigenvalues --- 0.532921000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.18773113D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39335 -0.39335 Iteration 1 RMS(Cart)= 0.00037673 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64530 -0.00002 -0.00002 0.00000 -0.00002 2.64528 R2 2.64008 0.00000 -0.00001 0.00001 0.00000 2.64008 R3 2.05069 0.00000 -0.00001 0.00000 -0.00001 2.05068 R4 2.59111 0.00003 0.00009 0.00003 0.00011 2.59122 R5 2.64648 -0.00003 -0.00004 0.00000 -0.00004 2.64644 R6 2.68646 -0.00001 0.00000 -0.00004 -0.00004 2.68642 R7 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R8 2.07575 0.00000 -0.00001 0.00001 0.00000 2.07575 R9 2.07382 0.00000 0.00001 0.00000 0.00001 2.07383 R10 2.63531 0.00002 0.00002 0.00000 0.00001 2.63532 R11 2.05425 0.00000 0.00000 0.00000 0.00000 2.05425 R12 2.64196 0.00001 -0.00001 0.00000 -0.00001 2.64195 R13 2.05264 0.00000 0.00000 0.00000 0.00000 2.05264 R14 2.63121 0.00001 0.00002 0.00000 0.00002 2.63123 R15 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R16 2.05157 0.00000 0.00000 0.00000 0.00000 2.05157 A1 2.08659 -0.00004 -0.00002 -0.00001 -0.00003 2.08656 A2 2.10274 0.00002 0.00000 0.00004 0.00004 2.10278 A3 2.09386 0.00002 0.00003 -0.00003 -0.00001 2.09385 A4 2.15630 -0.00001 -0.00005 0.00005 0.00000 2.15630 A5 2.09318 0.00008 0.00006 -0.00001 0.00004 2.09322 A6 2.03155 0.00000 0.00001 -0.00005 -0.00004 2.03152 A7 2.05060 -0.00001 -0.00007 0.00002 -0.00006 2.05055 A8 1.85240 0.00000 -0.00002 -0.00002 -0.00004 1.85235 A9 1.95591 0.00000 0.00005 0.00002 0.00006 1.95597 A10 1.94267 0.00000 0.00000 0.00002 0.00002 1.94269 A11 1.89568 0.00000 -0.00002 -0.00002 -0.00004 1.89564 A12 1.91276 0.00000 -0.00001 0.00001 0.00000 1.91276 A13 1.90315 0.00000 0.00000 0.00000 0.00000 1.90314 A14 2.10750 0.00000 -0.00001 0.00001 0.00000 2.10750 A15 2.08024 0.00000 0.00003 0.00000 0.00002 2.08026 A16 2.09541 0.00000 -0.00002 -0.00001 -0.00002 2.09539 A17 2.08269 0.00001 0.00002 -0.00001 0.00001 2.08270 A18 2.10008 -0.00001 -0.00001 -0.00001 -0.00002 2.10006 A19 2.10041 0.00000 -0.00001 0.00002 0.00001 2.10042 A20 2.10300 -0.00001 -0.00001 0.00000 -0.00001 2.10298 A21 2.09582 0.00000 -0.00001 0.00002 0.00001 2.09583 A22 2.08435 0.00000 0.00002 -0.00001 0.00000 2.08435 A23 2.09326 -0.00004 -0.00003 0.00001 -0.00001 2.09324 A24 2.06860 0.00002 0.00001 -0.00001 0.00001 2.06860 A25 2.12133 0.00002 0.00002 -0.00001 0.00001 2.12134 D1 3.08867 0.00064 0.00019 -0.00013 0.00006 3.08874 D2 0.02011 -0.00053 -0.00005 -0.00001 -0.00006 0.02005 D3 -0.05430 0.00070 0.00024 -0.00005 0.00020 -0.05410 D4 -3.12287 -0.00046 0.00001 0.00007 0.00008 -3.12279 D5 -0.01467 0.00022 -0.00001 0.00006 0.00005 -0.01462 D6 3.13585 0.00014 -0.00003 0.00001 -0.00002 3.13583 D7 3.12830 0.00015 -0.00006 -0.00002 -0.00008 3.12821 D8 -0.00437 0.00008 -0.00009 -0.00007 -0.00015 -0.00453 D9 0.62832 -0.00365 0.00000 0.00000 0.00000 0.62832 D10 -2.58392 -0.00252 0.00023 -0.00011 0.00012 -2.58381 D11 -0.01203 0.00052 0.00007 -0.00003 0.00003 -0.01200 D12 3.12949 0.00045 0.00004 -0.00001 0.00003 3.12952 D13 -3.08569 -0.00056 -0.00015 0.00007 -0.00008 -3.08577 D14 0.05584 -0.00064 -0.00018 0.00010 -0.00008 0.05576 D15 2.89905 0.00001 0.00049 0.00048 0.00097 2.90002 D16 -1.31746 0.00000 0.00048 0.00045 0.00093 -1.31653 D17 0.81900 0.00001 0.00051 0.00047 0.00099 0.81999 D18 0.00103 0.00010 0.00005 -0.00006 -0.00002 0.00101 D19 -3.13922 -0.00004 0.00003 -0.00003 0.00000 -3.13922 D20 3.13362 0.00018 0.00007 -0.00002 0.00005 3.13368 D21 -0.00663 0.00004 0.00005 0.00002 0.00007 -0.00656 D22 0.00721 -0.00011 -0.00002 0.00002 -0.00001 0.00721 D23 -3.14032 -0.00017 -0.00002 0.00002 0.00001 -3.14032 D24 -3.13572 0.00003 -0.00001 -0.00002 -0.00003 -3.13574 D25 -0.00007 -0.00003 0.00000 -0.00001 -0.00002 -0.00008 D26 -0.00171 -0.00020 -0.00003 0.00003 0.00000 -0.00171 D27 3.13995 -0.00012 0.00000 0.00000 0.00000 3.13995 D28 -3.13740 -0.00014 -0.00004 0.00002 -0.00001 -3.13741 D29 0.00426 -0.00006 -0.00001 0.00000 -0.00001 0.00425 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001626 0.001800 YES RMS Displacement 0.000377 0.001200 YES Predicted change in Energy=-1.943319D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3998 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3971 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0852 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3712 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4005 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4216 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0924 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0984 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0974 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3945 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0871 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3981 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0862 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3924 -DE/DX = 0.0 ! ! R15 R(7,10) 1.087 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.5526 -DE/DX = 0.0 ! ! A2 A(2,1,13) 120.4782 -DE/DX = 0.0 ! ! A3 A(5,1,13) 119.9691 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.5471 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9302 -DE/DX = 0.0001 ! ! A6 A(3,2,8) 116.3995 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.4909 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.1344 -DE/DX = 0.0 ! ! A9 A(3,4,15) 112.0654 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.3067 -DE/DX = 0.0 ! ! A11 A(14,4,15) 108.6142 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.5931 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.0422 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.751 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.1889 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0582 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.3293 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.326 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.3446 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.493 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0818 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.4243 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.9347 -DE/DX = 0.0 ! ! A24 A(2,8,9) 118.522 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.5433 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 176.968 -DE/DX = 0.0006 ! ! D2 D(5,1,2,8) 1.152 -DE/DX = -0.0005 ! ! D3 D(13,1,2,3) -3.111 -DE/DX = 0.0007 ! ! D4 D(13,1,2,8) -178.927 -DE/DX = -0.0005 ! ! D5 D(2,1,5,6) -0.8404 -DE/DX = 0.0002 ! ! D6 D(2,1,5,12) 179.6708 -DE/DX = 0.0001 ! ! D7 D(13,1,5,6) 179.2382 -DE/DX = 0.0002 ! ! D8 D(13,1,5,12) -0.2506 -DE/DX = 0.0001 ! ! D9 D(1,2,3,4) 36.0 -DE/DX = -0.0037 ! ! D10 D(8,2,3,4) -148.0479 -DE/DX = -0.0025 ! ! D11 D(1,2,8,7) -0.6895 -DE/DX = 0.0005 ! ! D12 D(1,2,8,9) 179.3068 -DE/DX = 0.0004 ! ! D13 D(3,2,8,7) -176.7969 -DE/DX = -0.0006 ! ! D14 D(3,2,8,9) 3.1994 -DE/DX = -0.0006 ! ! D15 D(2,3,4,14) 166.1035 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -75.4846 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 46.9254 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) 0.0591 -DE/DX = 0.0001 ! ! D19 D(1,5,6,11) -179.8642 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.5435 -DE/DX = 0.0002 ! ! D21 D(12,5,6,11) -0.3798 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.4134 -DE/DX = -0.0001 ! ! D23 D(5,6,7,10) -179.9272 -DE/DX = -0.0002 ! ! D24 D(11,6,7,8) -179.6634 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.0039 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) -0.098 -DE/DX = -0.0002 ! ! D27 D(6,7,8,9) 179.9058 -DE/DX = -0.0001 ! ! D28 D(10,7,8,2) -179.7597 -DE/DX = -0.0001 ! ! D29 D(10,7,8,9) 0.2441 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01462605 RMS(Int)= 0.00480348 Iteration 2 RMS(Cart)= 0.00021953 RMS(Int)= 0.00480111 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00480111 Iteration 1 RMS(Cart)= 0.00600285 RMS(Int)= 0.00196231 Iteration 2 RMS(Cart)= 0.00245768 RMS(Int)= 0.00218653 Iteration 3 RMS(Cart)= 0.00100498 RMS(Int)= 0.00238679 Iteration 4 RMS(Cart)= 0.00041077 RMS(Int)= 0.00248203 Iteration 5 RMS(Cart)= 0.00016786 RMS(Int)= 0.00252287 Iteration 6 RMS(Cart)= 0.00006859 RMS(Int)= 0.00253986 Iteration 7 RMS(Cart)= 0.00002803 RMS(Int)= 0.00254685 Iteration 8 RMS(Cart)= 0.00001145 RMS(Int)= 0.00254972 Iteration 9 RMS(Cart)= 0.00000468 RMS(Int)= 0.00255089 Iteration 10 RMS(Cart)= 0.00000191 RMS(Int)= 0.00255137 Iteration 11 RMS(Cart)= 0.00000078 RMS(Int)= 0.00255157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026058 -0.248181 -0.053623 2 6 0 0.014526 -0.205926 1.345144 3 8 0 1.152496 -0.427689 2.077336 4 6 0 2.369417 0.111689 1.578088 5 6 0 -1.246560 -0.085036 -0.713602 6 6 0 -2.427191 0.097553 0.005511 7 6 0 -2.381802 0.115580 1.402556 8 6 0 -1.170460 -0.035979 2.072197 9 1 0 -1.115987 -0.025020 3.156417 10 1 0 -3.295142 0.253101 1.975600 11 1 0 -3.372777 0.220931 -0.514586 12 1 0 -1.269410 -0.111310 -1.800107 13 1 0 0.882660 -0.404282 -0.625884 14 1 0 3.087351 0.051788 2.399231 15 1 0 2.759120 -0.465829 0.728775 16 1 0 2.246061 1.158608 1.272730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399994 0.000000 3 O 2.441761 1.371225 0.000000 4 C 2.920666 2.387604 1.421644 0.000000 5 C 1.397073 2.417310 3.696243 4.285538 0.000000 6 C 2.426617 2.801553 4.169232 5.047836 1.394400 7 C 2.793261 2.418481 3.638919 4.754461 2.409801 8 C 2.423591 1.400599 2.355756 3.577244 2.787270 9 H 3.397367 2.142778 2.544125 3.828557 3.872686 10 H 3.880198 3.400306 4.500589 5.680249 3.397474 11 H 3.410730 3.887753 5.255175 6.112611 2.157318 12 H 2.148223 3.398536 4.582607 4.970211 1.087063 13 H 1.085182 2.162858 2.716754 2.708166 2.154807 14 H 3.974895 3.258799 2.019202 1.092379 5.337718 15 H 2.901161 2.824935 2.097930 1.098512 4.274450 16 H 2.983421 2.616668 2.087969 1.097498 4.206016 6 7 8 9 10 6 C 0.000000 7 C 1.397899 0.000000 8 C 2.422478 1.392386 0.000000 9 H 3.415039 2.167507 1.085643 0.000000 10 H 2.158422 1.086960 2.146433 2.494073 0.000000 11 H 1.086211 2.160686 3.407001 4.316232 2.491604 12 H 2.155072 3.397932 3.874300 4.959649 4.300273 13 H 3.406702 3.878342 3.410365 4.294675 4.965269 14 H 6.011836 5.559592 4.271253 4.271683 6.399703 15 H 5.266719 5.217384 4.175063 4.593932 6.222983 16 H 4.956912 4.745722 3.706589 4.031454 5.658525 11 12 13 14 15 11 H 0.000000 12 H 2.487388 0.000000 13 H 4.302561 2.469016 0.000000 14 H 7.088878 6.053297 3.770939 0.000000 15 H 6.294263 4.769694 2.315164 1.779350 0.000000 16 H 5.970351 4.838756 2.811801 1.789364 1.788271 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9869813 1.5476035 1.2106588 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8242929046 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.79D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000285 -0.009309 -0.007613 Rot= 1.000000 0.000104 -0.000376 0.000877 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.768606750 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000826845 0.003278102 -0.000024172 2 6 -0.002041664 -0.006869694 -0.000504356 3 8 0.000095451 0.005053936 0.002127260 4 6 0.000452126 -0.002120102 -0.001622109 5 6 0.000325177 0.000029578 -0.000136652 6 6 -0.000094879 -0.000049823 0.000196686 7 6 -0.000236306 0.000067216 -0.000010681 8 6 0.000378172 0.000575731 -0.000060833 9 1 0.000005968 0.000013859 0.000008872 10 1 -0.000015545 -0.000023301 -0.000002621 11 1 -0.000002255 0.000009004 -0.000000771 12 1 0.000005042 -0.000018507 -0.000003363 13 1 0.000176891 -0.000005122 0.000030504 14 1 0.000063191 0.000022265 -0.000040294 15 1 0.000040796 0.000080169 0.000013500 16 1 0.000020992 -0.000043311 0.000029031 ------------------------------------------------------------------- Cartesian Forces: Max 0.006869694 RMS 0.001452141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003932151 RMS 0.000641244 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 12 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00574 0.01701 0.02051 0.02123 0.02128 Eigenvalues --- 0.02165 0.02180 0.02331 0.02372 0.03034 Eigenvalues --- 0.10428 0.10806 0.14615 0.15598 0.15960 Eigenvalues --- 0.15999 0.16031 0.16494 0.17496 0.18457 Eigenvalues --- 0.20961 0.21808 0.22276 0.25715 0.30054 Eigenvalues --- 0.33880 0.34040 0.34798 0.35139 0.35172 Eigenvalues --- 0.35258 0.35279 0.35706 0.40680 0.41998 Eigenvalues --- 0.43716 0.45277 0.46090 0.46875 0.47341 Eigenvalues --- 0.532841000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.97321478D-05 EMin= 5.74206266D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00700745 RMS(Int)= 0.00003012 Iteration 2 RMS(Cart)= 0.00004627 RMS(Int)= 0.00000912 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000912 Iteration 1 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64560 -0.00026 0.00000 -0.00039 -0.00039 2.64522 R2 2.64009 -0.00015 0.00000 -0.00049 -0.00049 2.63959 R3 2.05070 0.00013 0.00000 0.00017 0.00017 2.05087 R4 2.59124 0.00035 0.00000 0.00204 0.00204 2.59328 R5 2.64675 -0.00021 0.00000 -0.00113 -0.00113 2.64562 R6 2.68652 0.00028 0.00000 0.00056 0.00056 2.68708 R7 2.06430 0.00001 0.00000 0.00009 0.00009 2.06439 R8 2.07589 -0.00004 0.00000 -0.00016 -0.00016 2.07573 R9 2.07397 -0.00005 0.00000 -0.00016 -0.00016 2.07381 R10 2.63503 0.00032 0.00000 0.00086 0.00086 2.63589 R11 2.05425 0.00000 0.00000 0.00000 0.00000 2.05425 R12 2.64165 0.00007 0.00000 -0.00022 -0.00022 2.64142 R13 2.05264 0.00000 0.00000 0.00003 0.00003 2.05268 R14 2.63123 0.00015 0.00000 0.00075 0.00075 2.63198 R15 2.05406 0.00001 0.00000 -0.00002 -0.00002 2.05403 R16 2.05157 0.00001 0.00000 -0.00001 -0.00001 2.05156 A1 2.08724 -0.00011 0.00000 -0.00049 -0.00048 2.08675 A2 2.10243 -0.00007 0.00000 -0.00051 -0.00052 2.10192 A3 2.09351 0.00018 0.00000 0.00101 0.00100 2.09452 A4 2.15637 -0.00082 0.00000 -0.00263 -0.00267 2.15370 A5 2.09184 0.00041 0.00000 0.00162 0.00159 2.09342 A6 2.03150 0.00053 0.00000 0.00222 0.00218 2.03368 A7 2.05049 -0.00064 0.00000 -0.00228 -0.00228 2.04821 A8 1.85229 0.00009 0.00000 0.00004 0.00004 1.85233 A9 1.95597 0.00011 0.00000 0.00117 0.00117 1.95714 A10 1.94273 -0.00003 0.00000 -0.00028 -0.00028 1.94245 A11 1.89568 -0.00007 0.00000 -0.00077 -0.00077 1.89491 A12 1.91275 -0.00005 0.00000 -0.00010 -0.00010 1.91264 A13 1.90314 -0.00005 0.00000 -0.00009 -0.00009 1.90305 A14 2.10755 -0.00009 0.00000 -0.00048 -0.00048 2.10707 A15 2.08025 0.00004 0.00000 0.00061 0.00062 2.08086 A16 2.09534 0.00006 0.00000 -0.00012 -0.00012 2.09522 A17 2.08242 0.00010 0.00000 0.00068 0.00068 2.08310 A18 2.10020 -0.00005 0.00000 -0.00053 -0.00053 2.09967 A19 2.10056 -0.00005 0.00000 -0.00014 -0.00014 2.10041 A20 2.10306 -0.00014 0.00000 -0.00043 -0.00043 2.10262 A21 2.09581 0.00006 0.00000 0.00019 0.00019 2.09600 A22 2.08431 0.00008 0.00000 0.00024 0.00024 2.08455 A23 2.09394 -0.00016 0.00000 -0.00070 -0.00070 2.09324 A24 2.06826 0.00008 0.00000 0.00047 0.00047 2.06873 A25 2.12099 0.00008 0.00000 0.00023 0.00023 2.12122 D1 3.07783 0.00095 0.00000 0.00759 0.00757 3.08541 D2 0.02914 -0.00077 0.00000 -0.00855 -0.00855 0.02059 D3 -0.06608 0.00102 0.00000 0.01010 0.01009 -0.05600 D4 -3.11478 -0.00069 0.00000 -0.00603 -0.00604 -3.12082 D5 -0.01834 0.00030 0.00000 0.00367 0.00367 -0.01467 D6 3.13340 0.00021 0.00000 0.00257 0.00257 3.13597 D7 3.12557 0.00023 0.00000 0.00118 0.00117 3.12674 D8 -0.00588 0.00014 0.00000 0.00007 0.00007 -0.00581 D9 0.69115 -0.00393 0.00000 0.00000 0.00000 0.69115 D10 -2.54038 -0.00227 0.00000 0.01560 0.01560 -2.52478 D11 -0.02101 0.00077 0.00000 0.00861 0.00861 -0.01239 D12 3.12187 0.00064 0.00000 0.00695 0.00696 3.12883 D13 -3.07619 -0.00075 0.00000 -0.00615 -0.00617 -3.08236 D14 0.06669 -0.00088 0.00000 -0.00781 -0.00783 0.05886 D15 2.90001 0.00001 0.00000 0.00543 0.00543 2.90544 D16 -1.31652 0.00005 0.00000 0.00516 0.00516 -1.31137 D17 0.82001 0.00003 0.00000 0.00568 0.00568 0.82569 D18 -0.00077 0.00017 0.00000 0.00122 0.00122 0.00045 D19 -3.13858 -0.00005 0.00000 -0.00049 -0.00049 -3.13907 D20 3.13059 0.00027 0.00000 0.00234 0.00233 3.13292 D21 -0.00721 0.00005 0.00000 0.00063 0.00062 -0.00659 D22 0.00910 -0.00018 0.00000 -0.00119 -0.00119 0.00792 D23 -3.13736 -0.00025 0.00000 -0.00233 -0.00233 -3.13969 D24 -3.13628 0.00005 0.00000 0.00052 0.00052 -3.13576 D25 0.00044 -0.00003 0.00000 -0.00062 -0.00062 -0.00018 D26 0.00179 -0.00030 0.00000 -0.00374 -0.00374 -0.00195 D27 -3.14112 -0.00017 0.00000 -0.00202 -0.00203 3.14003 D28 -3.13496 -0.00023 0.00000 -0.00260 -0.00260 -3.13756 D29 0.00531 -0.00009 0.00000 -0.00089 -0.00089 0.00442 Item Value Threshold Converged? Maximum Force 0.000815 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.024284 0.001800 NO RMS Displacement 0.007016 0.001200 NO Predicted change in Energy=-1.489513D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024991 -0.254520 -0.052243 2 6 0 0.013072 -0.217135 1.346528 3 8 0 1.153959 -0.435403 2.077249 4 6 0 2.365819 0.114613 1.576459 5 6 0 -1.244104 -0.087172 -0.713185 6 6 0 -2.424831 0.099121 0.005697 7 6 0 -2.380736 0.118082 1.402653 8 6 0 -1.170009 -0.037711 2.073258 9 1 0 -1.115578 -0.024340 3.157449 10 1 0 -3.293824 0.260636 1.974846 11 1 0 -3.369445 0.226235 -0.515303 12 1 0 -1.266532 -0.111909 -1.799733 13 1 0 0.884556 -0.412442 -0.622862 14 1 0 3.088213 0.051523 2.393508 15 1 0 2.755355 -0.452978 0.720511 16 1 0 2.235320 1.163402 1.280947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399789 0.000000 3 O 2.440774 1.372304 0.000000 4 C 2.916316 2.387120 1.421940 0.000000 5 C 1.396813 2.416567 3.695740 4.279571 0.000000 6 C 2.426449 2.800218 4.169507 5.041613 1.394853 7 C 2.793760 2.417817 3.640810 4.749738 2.410567 8 C 2.424011 1.400003 2.357754 3.573806 2.787866 9 H 3.397718 2.142535 2.546881 3.826089 3.873277 10 H 3.880689 3.399795 4.503080 5.675526 3.398210 11 H 3.410414 3.886440 5.255500 6.105832 2.157419 12 H 2.148367 3.398149 4.581966 4.964268 1.087061 13 H 1.085274 2.162436 2.713615 2.703506 2.155261 14 H 3.970818 3.259576 2.019518 1.092429 5.332892 15 H 2.892552 2.822700 2.098932 1.098429 4.264383 16 H 2.982768 2.616977 2.087969 1.097413 4.200820 6 7 8 9 10 6 C 0.000000 7 C 1.397781 0.000000 8 C 2.422419 1.392782 0.000000 9 H 3.415104 2.167999 1.085639 0.000000 10 H 2.158422 1.086948 2.146925 2.494899 0.000000 11 H 1.086229 2.160509 3.407027 4.316459 2.491535 12 H 2.155404 3.398473 3.874904 4.960253 4.300715 13 H 3.407172 3.878956 3.410385 4.294405 4.965882 14 H 6.008125 5.558384 4.271180 4.273314 6.399172 15 H 5.258337 5.212568 4.172632 4.594183 6.218936 16 H 4.947319 4.734499 3.696850 4.020013 5.645167 11 12 13 14 15 11 H 0.000000 12 H 2.487236 0.000000 13 H 4.303022 2.470328 0.000000 14 H 7.084705 6.047626 3.764287 0.000000 15 H 6.285041 4.758522 2.303516 1.778829 0.000000 16 H 5.959714 4.835284 2.816441 1.789271 1.788075 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9781225 1.5493936 1.2122079 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8538004931 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.78D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000850 -0.004185 0.000494 Rot= 1.000000 -0.000067 0.000017 0.000248 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.768622669 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000570622 0.002697925 -0.000097006 2 6 -0.000681119 -0.005382175 -0.000402941 3 8 -0.000425213 0.004724490 0.001819392 4 6 0.000508363 -0.002164712 -0.001348055 5 6 0.000016176 0.000053128 -0.000009614 6 6 0.000003826 -0.000029553 -0.000005246 7 6 0.000004087 0.000009998 0.000018063 8 6 -0.000006566 0.000058569 -0.000002049 9 1 -0.000001749 -0.000005858 0.000002798 10 1 -0.000007837 -0.000001711 -0.000005557 11 1 -0.000006556 0.000000252 0.000011112 12 1 0.000008486 -0.000009790 0.000003443 13 1 0.000029679 0.000002799 0.000015559 14 1 0.000004149 0.000027417 -0.000007965 15 1 -0.000013867 0.000015655 0.000008014 16 1 -0.000002481 0.000003566 0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.005382175 RMS 0.001205822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003637674 RMS 0.000566076 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 12 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.59D-05 DEPred=-1.49D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.03D-02 DXNew= 5.0454D-01 9.0871D-02 Trust test= 1.07D+00 RLast= 3.03D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00580 0.01700 0.02062 0.02124 0.02137 Eigenvalues --- 0.02164 0.02182 0.02319 0.02378 0.02820 Eigenvalues --- 0.10432 0.10801 0.14580 0.15604 0.15960 Eigenvalues --- 0.15999 0.16030 0.16497 0.17493 0.18459 Eigenvalues --- 0.20988 0.21824 0.22293 0.25510 0.29962 Eigenvalues --- 0.33879 0.34042 0.34798 0.35138 0.35172 Eigenvalues --- 0.35258 0.35280 0.35680 0.40786 0.41998 Eigenvalues --- 0.43650 0.45276 0.46091 0.46839 0.47337 Eigenvalues --- 0.530571000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.98616605D-07 EMin= 5.79961057D-03 Quartic linear search produced a step of 0.07613. Iteration 1 RMS(Cart)= 0.00085496 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000077 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64522 -0.00004 -0.00003 0.00002 -0.00001 2.64521 R2 2.63959 -0.00002 -0.00004 -0.00002 -0.00005 2.63954 R3 2.05087 0.00002 0.00001 0.00002 0.00003 2.05091 R4 2.59328 -0.00010 0.00016 -0.00032 -0.00016 2.59312 R5 2.64562 -0.00001 -0.00009 0.00005 -0.00003 2.64559 R6 2.68708 0.00007 0.00004 0.00016 0.00021 2.68728 R7 2.06439 0.00000 0.00001 -0.00002 -0.00001 2.06438 R8 2.07573 -0.00002 -0.00001 -0.00004 -0.00006 2.07567 R9 2.07381 0.00000 -0.00001 0.00000 -0.00001 2.07380 R10 2.63589 0.00003 0.00007 -0.00002 0.00005 2.63594 R11 2.05425 0.00000 0.00000 -0.00001 -0.00001 2.05424 R12 2.64142 0.00003 -0.00002 0.00002 0.00000 2.64143 R13 2.05268 0.00000 0.00000 0.00000 0.00000 2.05268 R14 2.63198 0.00000 0.00006 -0.00003 0.00003 2.63201 R15 2.05403 0.00000 0.00000 0.00001 0.00001 2.05404 R16 2.05156 0.00000 0.00000 0.00001 0.00001 2.05157 A1 2.08675 -0.00003 -0.00004 0.00005 0.00002 2.08677 A2 2.10192 -0.00001 -0.00004 -0.00017 -0.00021 2.10171 A3 2.09452 0.00005 0.00008 0.00011 0.00019 2.09470 A4 2.15370 -0.00010 -0.00020 -0.00016 -0.00036 2.15333 A5 2.09342 0.00010 0.00012 -0.00003 0.00008 2.09351 A6 2.03368 0.00008 0.00017 0.00020 0.00036 2.03404 A7 2.04821 -0.00005 -0.00017 0.00007 -0.00011 2.04810 A8 1.85233 0.00003 0.00000 0.00018 0.00018 1.85251 A9 1.95714 0.00000 0.00009 -0.00010 -0.00001 1.95713 A10 1.94245 -0.00001 -0.00002 -0.00012 -0.00015 1.94231 A11 1.89491 0.00001 -0.00006 0.00018 0.00012 1.89503 A12 1.91264 -0.00002 -0.00001 -0.00010 -0.00011 1.91253 A13 1.90305 0.00000 -0.00001 -0.00003 -0.00003 1.90301 A14 2.10707 -0.00002 -0.00004 -0.00004 -0.00008 2.10699 A15 2.08086 0.00000 0.00005 -0.00005 0.00000 2.08086 A16 2.09522 0.00002 -0.00001 0.00009 0.00008 2.09530 A17 2.08310 0.00003 0.00005 0.00001 0.00006 2.08316 A18 2.09967 0.00000 -0.00004 0.00008 0.00004 2.09971 A19 2.10041 -0.00003 -0.00001 -0.00008 -0.00009 2.10032 A20 2.10262 -0.00001 -0.00003 0.00004 0.00001 2.10263 A21 2.09600 -0.00001 0.00001 -0.00006 -0.00005 2.09595 A22 2.08455 0.00001 0.00002 0.00002 0.00004 2.08459 A23 2.09324 -0.00006 -0.00005 -0.00003 -0.00009 2.09315 A24 2.06873 0.00003 0.00004 0.00004 0.00008 2.06880 A25 2.12122 0.00003 0.00002 -0.00001 0.00001 2.12123 D1 3.08541 0.00067 0.00058 0.00072 0.00129 3.08670 D2 0.02059 -0.00053 -0.00065 0.00057 -0.00008 0.02051 D3 -0.05600 0.00071 0.00077 0.00006 0.00082 -0.05517 D4 -3.12082 -0.00048 -0.00046 -0.00009 -0.00055 -3.12136 D5 -0.01467 0.00020 0.00028 -0.00077 -0.00049 -0.01516 D6 3.13597 0.00014 0.00020 -0.00022 -0.00003 3.13594 D7 3.12674 0.00016 0.00009 -0.00011 -0.00003 3.12671 D8 -0.00581 0.00009 0.00001 0.00043 0.00044 -0.00538 D9 0.69115 -0.00364 0.00000 0.00000 0.00000 0.69115 D10 -2.52478 -0.00248 0.00119 0.00013 0.00132 -2.52347 D11 -0.01239 0.00054 0.00066 -0.00012 0.00053 -0.01186 D12 3.12883 0.00045 0.00053 -0.00027 0.00027 3.12909 D13 -3.08236 -0.00057 -0.00047 -0.00024 -0.00072 -3.08308 D14 0.05886 -0.00066 -0.00060 -0.00039 -0.00098 0.05787 D15 2.90544 -0.00002 0.00041 -0.00188 -0.00147 2.90397 D16 -1.31137 0.00001 0.00039 -0.00160 -0.00121 -1.31258 D17 0.82569 -0.00001 0.00043 -0.00180 -0.00137 0.82432 D18 0.00045 0.00012 0.00009 0.00051 0.00061 0.00105 D19 -3.13907 -0.00003 -0.00004 0.00032 0.00028 -3.13878 D20 3.13292 0.00018 0.00018 -0.00004 0.00014 3.13306 D21 -0.00659 0.00003 0.00005 -0.00023 -0.00018 -0.00677 D22 0.00792 -0.00012 -0.00009 -0.00006 -0.00015 0.00777 D23 -3.13969 -0.00018 -0.00018 -0.00010 -0.00028 -3.13997 D24 -3.13576 0.00003 0.00004 0.00014 0.00018 -3.13558 D25 -0.00018 -0.00003 -0.00005 0.00009 0.00005 -0.00013 D26 -0.00195 -0.00021 -0.00028 -0.00013 -0.00042 -0.00236 D27 3.14003 -0.00012 -0.00015 0.00001 -0.00014 3.13989 D28 -3.13756 -0.00015 -0.00020 -0.00009 -0.00029 -3.13785 D29 0.00442 -0.00006 -0.00007 0.00005 -0.00002 0.00440 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.003378 0.001800 NO RMS Displacement 0.000855 0.001200 YES Predicted change in Energy=-1.863768D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024923 -0.255280 -0.051988 2 6 0 0.012945 -0.218303 1.346797 3 8 0 1.154052 -0.436204 2.077123 4 6 0 2.365506 0.114776 1.576103 5 6 0 -1.243774 -0.086873 -0.713085 6 6 0 -2.424544 0.099495 0.005758 7 6 0 -2.380628 0.118182 1.402725 8 6 0 -1.170033 -0.038132 2.073478 9 1 0 -1.115719 -0.024848 3.157680 10 1 0 -3.293758 0.261051 1.974778 11 1 0 -3.369073 0.227185 -0.515258 12 1 0 -1.266021 -0.111273 -1.799639 13 1 0 0.884798 -0.413287 -0.622339 14 1 0 3.087905 0.053311 2.393264 15 1 0 2.755738 -0.452973 0.720616 16 1 0 2.233770 1.163172 1.279768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399786 0.000000 3 O 2.440457 1.372218 0.000000 4 C 2.915781 2.387063 1.422049 0.000000 5 C 1.396784 2.416553 3.695519 4.278779 0.000000 6 C 2.426392 2.800131 4.169397 5.040913 1.394879 7 C 2.793744 2.417755 3.640895 4.749301 2.410630 8 C 2.424053 1.399987 2.357932 3.573625 2.787965 9 H 3.397779 2.142570 2.547288 3.826200 3.873380 10 H 3.880677 3.399768 4.503293 5.675175 3.398249 11 H 3.410385 3.886354 5.255396 6.105066 2.157467 12 H 2.148335 3.398127 4.581661 4.963338 1.087055 13 H 1.085292 2.162323 2.712954 2.702683 2.155365 14 H 3.970414 3.259486 2.019743 1.092424 5.332214 15 H 2.892763 2.823135 2.098999 1.098399 4.264461 16 H 2.981154 2.616301 2.087959 1.097407 4.198498 6 7 8 9 10 6 C 0.000000 7 C 1.397782 0.000000 8 C 2.422438 1.392797 0.000000 9 H 3.415128 2.168023 1.085643 0.000000 10 H 2.158396 1.086951 2.146965 2.494965 0.000000 11 H 1.086231 2.160455 3.407011 4.316434 2.491405 12 H 2.155471 3.398549 3.874996 4.960350 4.300763 13 H 3.407227 3.878962 3.410352 4.294356 4.965891 14 H 6.007447 5.557898 4.270909 4.273277 6.398743 15 H 5.258476 5.212845 4.173010 4.594644 6.219257 16 H 4.945139 4.732842 3.695806 4.019580 5.643618 11 12 13 14 15 11 H 0.000000 12 H 2.487371 0.000000 13 H 4.303148 2.470480 0.000000 14 H 7.083947 6.046834 3.763676 0.000000 15 H 6.285166 4.758465 2.303371 1.778880 0.000000 16 H 5.957352 4.832752 2.814776 1.789194 1.788024 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9771647 1.5496428 1.2123986 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8606356185 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.78D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000064 -0.000254 0.000081 Rot= 1.000000 -0.000052 -0.000005 0.000028 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.768622869 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000566822 0.002714525 -0.000094738 2 6 -0.000654967 -0.005257272 -0.000470432 3 8 -0.000346066 0.004688885 0.001882118 4 6 0.000450503 -0.002144464 -0.001331531 5 6 -0.000007583 -0.000009875 -0.000001516 6 6 0.000006663 0.000000014 -0.000011569 7 6 0.000008597 0.000001788 0.000010793 8 6 -0.000012170 0.000003208 0.000006060 9 1 0.000000863 0.000000137 -0.000000138 10 1 -0.000003239 -0.000001251 -0.000003354 11 1 -0.000002763 0.000000143 0.000004841 12 1 0.000000214 -0.000003740 -0.000000013 13 1 0.000005545 -0.000000410 0.000006412 14 1 -0.000004915 0.000003647 0.000000986 15 1 -0.000006352 0.000000889 0.000004411 16 1 -0.000001151 0.000003778 -0.000002329 ------------------------------------------------------------------- Cartesian Forces: Max 0.005257272 RMS 0.001192088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003614268 RMS 0.000561865 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 12 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.00D-07 DEPred=-1.86D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 3.69D-03 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00546 0.01701 0.02061 0.02124 0.02147 Eigenvalues --- 0.02178 0.02185 0.02323 0.02379 0.02949 Eigenvalues --- 0.10438 0.10787 0.14391 0.15606 0.15897 Eigenvalues --- 0.15999 0.16030 0.16525 0.17572 0.18459 Eigenvalues --- 0.20995 0.21688 0.22267 0.25521 0.29964 Eigenvalues --- 0.33861 0.34001 0.34796 0.35140 0.35171 Eigenvalues --- 0.35258 0.35280 0.35689 0.40646 0.41993 Eigenvalues --- 0.42856 0.45318 0.46112 0.46801 0.47343 Eigenvalues --- 0.516811000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.03379474D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08953 -0.08953 Iteration 1 RMS(Cart)= 0.00021125 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64521 -0.00001 0.00000 0.00002 0.00002 2.64523 R2 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R3 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R4 2.59312 -0.00003 -0.00001 -0.00006 -0.00008 2.59304 R5 2.64559 -0.00001 0.00000 0.00002 0.00002 2.64561 R6 2.68728 0.00001 0.00002 0.00002 0.00004 2.68733 R7 2.06438 0.00000 0.00000 -0.00001 -0.00001 2.06438 R8 2.07567 -0.00001 -0.00001 -0.00001 -0.00002 2.07565 R9 2.07380 0.00000 0.00000 0.00000 0.00000 2.07380 R10 2.63594 0.00001 0.00000 -0.00001 -0.00001 2.63593 R11 2.05424 0.00000 0.00000 0.00000 0.00000 2.05424 R12 2.64143 0.00002 0.00000 0.00002 0.00002 2.64144 R13 2.05268 0.00000 0.00000 0.00000 0.00000 2.05268 R14 2.63201 0.00000 0.00000 -0.00001 0.00000 2.63200 R15 2.05404 0.00000 0.00000 0.00000 0.00000 2.05404 R16 2.05157 0.00000 0.00000 0.00000 0.00000 2.05157 A1 2.08677 -0.00003 0.00000 0.00003 0.00003 2.08680 A2 2.10171 0.00001 -0.00002 -0.00006 -0.00008 2.10163 A3 2.09470 0.00002 0.00002 0.00004 0.00005 2.09476 A4 2.15333 -0.00001 -0.00003 -0.00002 -0.00005 2.15328 A5 2.09351 0.00007 0.00001 -0.00001 0.00000 2.09351 A6 2.03404 0.00001 0.00003 0.00003 0.00006 2.03410 A7 2.04810 -0.00001 -0.00001 -0.00002 -0.00003 2.04808 A8 1.85251 0.00000 0.00002 -0.00004 -0.00003 1.85249 A9 1.95713 -0.00001 0.00000 -0.00006 -0.00006 1.95707 A10 1.94231 0.00000 -0.00001 0.00002 0.00001 1.94232 A11 1.89503 0.00001 0.00001 0.00004 0.00005 1.89508 A12 1.91253 0.00000 -0.00001 0.00001 0.00000 1.91254 A13 1.90301 0.00000 0.00000 0.00003 0.00002 1.90303 A14 2.10699 -0.00001 -0.00001 -0.00002 -0.00003 2.10696 A15 2.08086 0.00000 0.00000 0.00001 0.00001 2.08087 A16 2.09530 0.00001 0.00001 0.00002 0.00002 2.09532 A17 2.08316 0.00002 0.00001 0.00001 0.00001 2.08317 A18 2.09971 0.00000 0.00000 0.00003 0.00003 2.09974 A19 2.10032 -0.00001 -0.00001 -0.00004 -0.00004 2.10028 A20 2.10263 0.00000 0.00000 0.00002 0.00002 2.10265 A21 2.09595 -0.00001 0.00000 -0.00004 -0.00005 2.09591 A22 2.08459 0.00001 0.00000 0.00002 0.00002 2.08461 A23 2.09315 -0.00004 -0.00001 -0.00002 -0.00003 2.09312 A24 2.06880 0.00002 0.00001 0.00001 0.00002 2.06882 A25 2.12123 0.00002 0.00000 0.00001 0.00001 2.12125 D1 3.08670 0.00063 0.00012 -0.00010 0.00002 3.08672 D2 0.02051 -0.00053 -0.00001 -0.00011 -0.00011 0.02040 D3 -0.05517 0.00069 0.00007 0.00003 0.00010 -0.05507 D4 -3.12136 -0.00046 -0.00005 0.00002 -0.00003 -3.12139 D5 -0.01516 0.00022 -0.00004 0.00023 0.00019 -0.01497 D6 3.13594 0.00014 0.00000 0.00009 0.00009 3.13603 D7 3.12671 0.00015 0.00000 0.00011 0.00010 3.12681 D8 -0.00538 0.00008 0.00004 -0.00004 0.00000 -0.00537 D9 0.69115 -0.00361 0.00000 0.00000 0.00000 0.69115 D10 -2.52347 -0.00250 0.00012 0.00000 0.00012 -2.52335 D11 -0.01186 0.00052 0.00005 -0.00006 -0.00001 -0.01187 D12 3.12909 0.00044 0.00002 -0.00001 0.00001 3.12910 D13 -3.08308 -0.00055 -0.00006 -0.00006 -0.00013 -3.08321 D14 0.05787 -0.00063 -0.00009 -0.00002 -0.00010 0.05777 D15 2.90397 0.00000 -0.00013 -0.00040 -0.00053 2.90344 D16 -1.31258 0.00000 -0.00011 -0.00041 -0.00052 -1.31310 D17 0.82432 0.00000 -0.00012 -0.00040 -0.00052 0.82380 D18 0.00105 0.00010 0.00005 -0.00019 -0.00014 0.00091 D19 -3.13878 -0.00004 0.00003 -0.00015 -0.00013 -3.13891 D20 3.13306 0.00018 0.00001 -0.00005 -0.00004 3.13302 D21 -0.00677 0.00004 -0.00002 -0.00001 -0.00002 -0.00680 D22 0.00777 -0.00011 -0.00001 0.00003 0.00001 0.00778 D23 -3.13997 -0.00017 -0.00002 0.00009 0.00007 -3.13990 D24 -3.13558 0.00003 0.00002 -0.00002 0.00000 -3.13558 D25 -0.00013 -0.00003 0.00000 0.00005 0.00005 -0.00008 D26 -0.00236 -0.00020 -0.00004 0.00010 0.00006 -0.00230 D27 3.13989 -0.00012 -0.00001 0.00005 0.00004 3.13993 D28 -3.13785 -0.00014 -0.00003 0.00004 0.00001 -3.13784 D29 0.00440 -0.00006 0.00000 -0.00001 -0.00002 0.00439 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000897 0.001800 YES RMS Displacement 0.000211 0.001200 YES Predicted change in Energy=-1.489605D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3998 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3968 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0853 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3722 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4 -DE/DX = 0.0 ! ! R6 R(3,4) 1.422 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0924 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0984 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0974 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3949 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0871 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3978 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0862 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3928 -DE/DX = 0.0 ! ! R15 R(7,10) 1.087 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.5632 -DE/DX = 0.0 ! ! A2 A(2,1,13) 120.4191 -DE/DX = 0.0 ! ! A3 A(5,1,13) 120.0177 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.3769 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9492 -DE/DX = 0.0001 ! ! A6 A(3,2,8) 116.5421 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.3476 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.1411 -DE/DX = 0.0 ! ! A9 A(3,4,15) 112.1353 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.286 -DE/DX = 0.0 ! ! A11 A(14,4,15) 108.5771 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.5802 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.0345 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.7215 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.2245 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0517 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.356 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.3044 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.3396 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.4718 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0892 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.4381 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.9287 -DE/DX = 0.0 ! ! A24 A(2,8,9) 118.5336 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.5377 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 176.8549 -DE/DX = 0.0006 ! ! D2 D(5,1,2,8) 1.1751 -DE/DX = -0.0005 ! ! D3 D(13,1,2,3) -3.1612 -DE/DX = 0.0007 ! ! D4 D(13,1,2,8) -178.841 -DE/DX = -0.0005 ! ! D5 D(2,1,5,6) -0.8688 -DE/DX = 0.0002 ! ! D6 D(2,1,5,12) 179.6759 -DE/DX = 0.0001 ! ! D7 D(13,1,5,6) 179.1473 -DE/DX = 0.0002 ! ! D8 D(13,1,5,12) -0.308 -DE/DX = 0.0001 ! ! D9 D(1,2,3,4) 39.6001 -DE/DX = -0.0036 ! ! D10 D(8,2,3,4) -144.584 -DE/DX = -0.0025 ! ! D11 D(1,2,8,7) -0.6796 -DE/DX = 0.0005 ! ! D12 D(1,2,8,9) 179.2837 -DE/DX = 0.0004 ! ! D13 D(3,2,8,7) -176.6474 -DE/DX = -0.0006 ! ! D14 D(3,2,8,9) 3.3159 -DE/DX = -0.0006 ! ! D15 D(2,3,4,14) 166.3853 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -75.2052 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 47.2301 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) 0.0603 -DE/DX = 0.0001 ! ! D19 D(1,5,6,11) -179.8389 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.5111 -DE/DX = 0.0002 ! ! D21 D(12,5,6,11) -0.3881 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.4452 -DE/DX = -0.0001 ! ! D23 D(5,6,7,10) -179.9069 -DE/DX = -0.0002 ! ! D24 D(11,6,7,8) -179.6556 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.0077 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) -0.1355 -DE/DX = -0.0002 ! ! D27 D(6,7,8,9) 179.9024 -DE/DX = -0.0001 ! ! D28 D(10,7,8,2) -179.7857 -DE/DX = -0.0001 ! ! D29 D(10,7,8,9) 0.2522 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01474636 RMS(Int)= 0.00480369 Iteration 2 RMS(Cart)= 0.00021623 RMS(Int)= 0.00480135 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00480135 Iteration 1 RMS(Cart)= 0.00605332 RMS(Int)= 0.00196260 Iteration 2 RMS(Cart)= 0.00247865 RMS(Int)= 0.00218687 Iteration 3 RMS(Cart)= 0.00101366 RMS(Int)= 0.00238719 Iteration 4 RMS(Cart)= 0.00041436 RMS(Int)= 0.00248246 Iteration 5 RMS(Cart)= 0.00016935 RMS(Int)= 0.00252333 Iteration 6 RMS(Cart)= 0.00006921 RMS(Int)= 0.00254033 Iteration 7 RMS(Cart)= 0.00002828 RMS(Int)= 0.00254732 Iteration 8 RMS(Cart)= 0.00001156 RMS(Int)= 0.00255019 Iteration 9 RMS(Cart)= 0.00000472 RMS(Int)= 0.00255136 Iteration 10 RMS(Cart)= 0.00000193 RMS(Int)= 0.00255184 Iteration 11 RMS(Cart)= 0.00000079 RMS(Int)= 0.00255204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030508 -0.273773 -0.063265 2 6 0 0.017346 -0.225158 1.335045 3 8 0 1.158102 -0.461689 2.060046 4 6 0 2.365094 0.124008 1.588281 5 6 0 -1.251428 -0.097476 -0.718468 6 6 0 -2.426155 0.104225 0.005803 7 6 0 -2.374167 0.128036 1.402256 8 6 0 -1.161250 -0.036091 2.066910 9 1 0 -1.101444 -0.020911 3.150799 10 1 0 -3.282976 0.280020 1.978834 11 1 0 -3.372516 0.237517 -0.510468 12 1 0 -1.280238 -0.128936 -1.804690 13 1 0 0.873875 -0.446028 -0.637985 14 1 0 3.084942 0.035826 2.405273 15 1 0 2.765121 -0.402206 0.710957 16 1 0 2.222445 1.182637 1.336452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399973 0.000000 3 O 2.440605 1.372187 0.000000 4 C 2.936791 2.387041 1.422123 0.000000 5 C 1.396789 2.417232 3.695758 4.295274 0.000000 6 C 2.426269 2.801085 4.169781 5.045859 1.394717 7 C 2.793196 2.418388 3.641069 4.742912 2.410160 8 C 2.423369 1.400165 2.358087 3.562277 2.787514 9 H 3.397213 2.142516 2.547465 3.805174 3.872931 10 H 3.880129 3.400264 4.503321 5.663706 3.397812 11 H 3.410342 3.887307 5.255752 6.110467 2.157429 12 H 2.148340 3.398664 4.581747 4.986449 1.087059 13 H 1.085303 2.162238 2.713006 2.739514 2.155198 14 H 3.986924 3.259394 2.019757 1.092444 5.345993 15 H 2.903696 2.823313 2.099069 1.098463 4.274200 16 H 3.025911 2.616171 2.088116 1.097481 4.234287 6 7 8 9 10 6 C 0.000000 7 C 1.397623 0.000000 8 C 2.422362 1.392792 0.000000 9 H 3.414897 2.167812 1.085644 0.000000 10 H 2.158216 1.086956 2.146953 2.494623 0.000000 11 H 1.086233 2.160371 3.406969 4.316183 2.491274 12 H 2.155313 3.398120 3.874540 4.959890 4.300378 13 H 3.406969 3.878390 3.409727 4.293891 4.965309 14 H 6.011184 5.551254 4.260259 4.252630 6.386851 15 H 5.263370 5.212613 4.170016 4.587869 6.217107 16 H 4.954098 4.716499 3.669913 3.973491 5.615785 11 12 13 14 15 11 H 0.000000 12 H 2.487354 0.000000 13 H 4.302944 2.470212 0.000000 14 H 7.088089 6.066773 3.792417 0.000000 15 H 6.290605 4.771591 2.323441 1.779007 0.000000 16 H 5.967241 4.884238 2.893025 1.789262 1.788147 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9768107 1.5457110 1.2128321 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7686376962 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.78D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000342 -0.008872 -0.008241 Rot= 1.000000 0.000082 -0.000413 0.000850 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.768227726 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000894129 0.003206264 -0.000035003 2 6 -0.002118976 -0.006706790 -0.000495309 3 8 0.000105877 0.004795216 0.002182548 4 6 0.000471183 -0.001983150 -0.001659609 5 6 0.000315772 0.000032070 -0.000142461 6 6 -0.000085863 -0.000049082 0.000188598 7 6 -0.000232116 0.000085223 0.000006730 8 6 0.000374181 0.000596333 -0.000070133 9 1 0.000003891 0.000007734 0.000010142 10 1 -0.000018255 -0.000024807 -0.000004261 11 1 -0.000004028 0.000005229 0.000001483 12 1 0.000005321 -0.000021030 -0.000002449 13 1 0.000187496 -0.000021716 0.000033594 14 1 0.000062654 0.000029213 -0.000037101 15 1 0.000003708 0.000084470 -0.000025615 16 1 0.000035029 -0.000035179 0.000048846 ------------------------------------------------------------------- Cartesian Forces: Max 0.006706790 RMS 0.001416132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003816713 RMS 0.000628574 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 13 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00546 0.01701 0.02061 0.02124 0.02147 Eigenvalues --- 0.02178 0.02185 0.02323 0.02379 0.02950 Eigenvalues --- 0.10438 0.10787 0.14391 0.15606 0.15897 Eigenvalues --- 0.15999 0.16030 0.16525 0.17571 0.18458 Eigenvalues --- 0.20988 0.21680 0.22260 0.25498 0.29962 Eigenvalues --- 0.33861 0.34001 0.34796 0.35140 0.35171 Eigenvalues --- 0.35258 0.35280 0.35688 0.40645 0.41990 Eigenvalues --- 0.42857 0.45317 0.46111 0.46801 0.47343 Eigenvalues --- 0.516761000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.69315584D-05 EMin= 5.46122954D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00864296 RMS(Int)= 0.00004543 Iteration 2 RMS(Cart)= 0.00006636 RMS(Int)= 0.00001227 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001227 Iteration 1 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64556 -0.00028 0.00000 -0.00029 -0.00028 2.64528 R2 2.63955 -0.00015 0.00000 -0.00051 -0.00051 2.63904 R3 2.05093 0.00014 0.00000 0.00021 0.00021 2.05113 R4 2.59306 0.00034 0.00000 0.00155 0.00155 2.59461 R5 2.64593 -0.00020 0.00000 -0.00101 -0.00100 2.64493 R6 2.68742 0.00025 0.00000 0.00083 0.00083 2.68826 R7 2.06442 0.00001 0.00000 0.00002 0.00002 2.06444 R8 2.07579 -0.00002 0.00000 -0.00031 -0.00031 2.07549 R9 2.07394 -0.00005 0.00000 -0.00008 -0.00008 2.07385 R10 2.63563 0.00033 0.00000 0.00083 0.00082 2.63646 R11 2.05424 0.00000 0.00000 -0.00001 -0.00001 2.05424 R12 2.64113 0.00008 0.00000 -0.00010 -0.00011 2.64102 R13 2.05268 0.00000 0.00000 0.00004 0.00004 2.05272 R14 2.63200 0.00015 0.00000 0.00073 0.00073 2.63272 R15 2.05405 0.00001 0.00000 0.00000 0.00000 2.05405 R16 2.05157 0.00001 0.00000 -0.00001 -0.00001 2.05156 A1 2.08750 -0.00012 0.00000 -0.00030 -0.00030 2.08720 A2 2.10128 -0.00007 0.00000 -0.00114 -0.00115 2.10013 A3 2.09441 0.00019 0.00000 0.00145 0.00145 2.09585 A4 2.15335 -0.00089 0.00000 -0.00319 -0.00325 2.15010 A5 2.09208 0.00043 0.00000 0.00167 0.00163 2.09371 A6 2.03408 0.00059 0.00000 0.00293 0.00288 2.03697 A7 2.04802 -0.00071 0.00000 -0.00270 -0.00270 2.04532 A8 1.85243 0.00011 0.00000 -0.00016 -0.00016 1.85226 A9 1.95707 0.00007 0.00000 0.00085 0.00085 1.95791 A10 1.94236 -0.00002 0.00000 -0.00031 -0.00031 1.94205 A11 1.89512 -0.00003 0.00000 -0.00018 -0.00018 1.89494 A12 1.91252 -0.00007 0.00000 -0.00024 -0.00024 1.91229 A13 1.90303 -0.00005 0.00000 0.00002 0.00002 1.90305 A14 2.10701 -0.00010 0.00000 -0.00072 -0.00072 2.10628 A15 2.08086 0.00004 0.00000 0.00068 0.00068 2.08154 A16 2.09527 0.00006 0.00000 0.00005 0.00006 2.09533 A17 2.08288 0.00011 0.00000 0.00081 0.00080 2.08368 A18 2.09988 -0.00005 0.00000 -0.00029 -0.00029 2.09959 A19 2.10042 -0.00006 0.00000 -0.00051 -0.00051 2.09991 A20 2.10272 -0.00014 0.00000 -0.00031 -0.00031 2.10241 A21 2.09588 0.00006 0.00000 -0.00016 -0.00016 2.09572 A22 2.08457 0.00008 0.00000 0.00047 0.00047 2.08503 A23 2.09384 -0.00017 0.00000 -0.00092 -0.00092 2.09292 A24 2.06846 0.00008 0.00000 0.00061 0.00060 2.06906 A25 2.12089 0.00009 0.00000 0.00032 0.00032 2.12120 D1 3.07585 0.00094 0.00000 0.00857 0.00854 3.08439 D2 0.02948 -0.00076 0.00000 -0.00974 -0.00974 0.01974 D3 -0.06703 0.00102 0.00000 0.01176 0.01174 -0.05529 D4 -3.11339 -0.00068 0.00000 -0.00655 -0.00655 -3.11994 D5 -0.01869 0.00030 0.00000 0.00512 0.00511 -0.01357 D6 3.13360 0.00021 0.00000 0.00342 0.00342 3.13702 D7 3.12418 0.00022 0.00000 0.00195 0.00193 3.12612 D8 -0.00672 0.00013 0.00000 0.00025 0.00024 -0.00648 D9 0.75398 -0.00382 0.00000 0.00000 0.00000 0.75398 D10 -2.47991 -0.00217 0.00000 0.01770 0.01769 -2.46223 D11 -0.02088 0.00076 0.00000 0.00892 0.00893 -0.01196 D12 3.12144 0.00063 0.00000 0.00725 0.00727 3.12870 D13 -3.07360 -0.00075 0.00000 -0.00784 -0.00788 -3.08148 D14 0.06872 -0.00088 0.00000 -0.00951 -0.00954 0.05918 D15 2.90343 0.00004 0.00000 0.00750 0.00750 2.91093 D16 -1.31310 0.00011 0.00000 0.00765 0.00765 -1.30544 D17 0.82382 0.00007 0.00000 0.00805 0.00805 0.83187 D18 -0.00088 0.00017 0.00000 0.00041 0.00041 -0.00046 D19 -3.13826 -0.00004 0.00000 -0.00127 -0.00127 -3.13953 D20 3.12994 0.00026 0.00000 0.00213 0.00212 3.13206 D21 -0.00745 0.00005 0.00000 0.00045 0.00044 -0.00701 D22 0.00968 -0.00018 0.00000 -0.00128 -0.00128 0.00840 D23 -3.13694 -0.00024 0.00000 -0.00195 -0.00195 -3.13889 D24 -3.13613 0.00004 0.00000 0.00040 0.00040 -3.13572 D25 0.00045 -0.00003 0.00000 -0.00027 -0.00027 0.00017 D26 0.00121 -0.00029 0.00000 -0.00340 -0.00340 -0.00219 D27 -3.14113 -0.00016 0.00000 -0.00168 -0.00169 3.14036 D28 -3.13539 -0.00023 0.00000 -0.00273 -0.00273 -3.13812 D29 0.00545 -0.00009 0.00000 -0.00101 -0.00102 0.00443 Item Value Threshold Converged? Maximum Force 0.000889 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.030512 0.001800 NO RMS Displacement 0.008654 0.001200 NO Predicted change in Energy=-1.851529D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029174 -0.281152 -0.061443 2 6 0 0.015829 -0.237991 1.336990 3 8 0 1.159851 -0.470364 2.059739 4 6 0 2.360604 0.127614 1.586136 5 6 0 -1.248403 -0.100412 -0.718014 6 6 0 -2.422988 0.106378 0.005890 7 6 0 -2.372525 0.131302 1.402324 8 6 0 -1.160695 -0.038368 2.068373 9 1 0 -1.101181 -0.020981 3.152242 10 1 0 -3.281225 0.289066 1.977516 11 1 0 -3.368276 0.244357 -0.511162 12 1 0 -1.276568 -0.130677 -1.804283 13 1 0 0.876390 -0.455651 -0.633829 14 1 0 3.086300 0.034850 2.397443 15 1 0 2.758358 -0.386060 0.700589 16 1 0 2.209946 1.188091 1.347269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399822 0.000000 3 O 2.439056 1.373008 0.000000 4 C 2.931321 2.386151 1.422564 0.000000 5 C 1.396521 2.416661 3.694924 4.287894 0.000000 6 C 2.425915 2.799687 4.169852 5.037895 1.395153 7 C 2.793568 2.417618 3.643059 4.736698 2.411052 8 C 2.423922 1.399635 2.360430 3.558040 2.788457 9 H 3.397743 2.142415 2.551034 3.802463 3.873869 10 H 3.880507 3.399798 4.506290 5.657692 3.398520 11 H 3.409987 3.885935 5.255882 6.101832 2.157665 12 H 2.148518 3.398441 4.580632 4.979024 1.087055 13 H 1.085413 2.161497 2.708482 2.733375 2.155927 14 H 3.981477 3.259877 2.020023 1.092456 5.339852 15 H 2.891718 2.819291 2.099910 1.098300 4.260066 16 H 3.026021 2.616862 2.088250 1.097436 4.229162 6 7 8 9 10 6 C 0.000000 7 C 1.397567 0.000000 8 C 2.422431 1.393177 0.000000 9 H 3.415103 2.168345 1.085641 0.000000 10 H 2.158067 1.086955 2.147584 2.495737 0.000000 11 H 1.086255 2.160030 3.406956 4.316324 2.490601 12 H 2.155737 3.398835 3.875488 4.960840 4.300794 13 H 3.407494 3.878901 3.409653 4.293490 4.965832 14 H 6.006405 5.549625 4.260354 4.255330 6.386419 15 H 5.250853 5.204427 4.165417 4.586930 6.209904 16 H 4.943023 4.703071 3.658608 3.960220 5.599859 11 12 13 14 15 11 H 0.000000 12 H 2.487580 0.000000 13 H 4.303748 2.472003 0.000000 14 H 7.082756 6.059416 3.783240 0.000000 15 H 6.277055 4.756074 2.308099 1.778771 0.000000 16 H 5.954911 4.881312 2.899139 1.789085 1.787988 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9656021 1.5480679 1.2148712 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8146460612 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.77D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.001164 -0.004937 0.000565 Rot= 1.000000 -0.000026 0.000019 0.000293 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.768247174 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000611550 0.002505533 -0.000047572 2 6 -0.000868193 -0.004993538 -0.000582195 3 8 -0.000265484 0.004433189 0.001997991 4 6 0.000423684 -0.002030341 -0.001311823 5 6 0.000049390 0.000113258 0.000006767 6 6 -0.000029201 -0.000042774 0.000046794 7 6 -0.000031377 -0.000019855 -0.000025581 8 6 0.000046968 0.000036964 -0.000035727 9 1 -0.000001905 0.000001049 0.000004292 10 1 0.000012679 0.000008592 0.000013617 11 1 0.000005053 -0.000017298 -0.000011843 12 1 0.000003066 0.000002521 0.000005494 13 1 -0.000008090 -0.000016718 -0.000025627 14 1 0.000040275 0.000008752 -0.000018306 15 1 0.000014834 0.000024658 -0.000033101 16 1 -0.000003248 -0.000013992 0.000016821 ------------------------------------------------------------------- Cartesian Forces: Max 0.004993538 RMS 0.001140667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003450114 RMS 0.000536912 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 13 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.94D-05 DEPred=-1.85D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.53D-02 DXNew= 5.0454D-01 1.0589D-01 Trust test= 1.05D+00 RLast= 3.53D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00525 0.01693 0.02052 0.02123 0.02158 Eigenvalues --- 0.02179 0.02228 0.02317 0.02446 0.02798 Eigenvalues --- 0.10441 0.10788 0.14464 0.15600 0.15900 Eigenvalues --- 0.15999 0.16030 0.16510 0.17577 0.18461 Eigenvalues --- 0.21024 0.21686 0.22265 0.25432 0.29847 Eigenvalues --- 0.33861 0.33997 0.34796 0.35139 0.35171 Eigenvalues --- 0.35258 0.35279 0.35660 0.40518 0.41993 Eigenvalues --- 0.42898 0.45304 0.46113 0.46811 0.47308 Eigenvalues --- 0.518331000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.82696375D-07 EMin= 5.25461868D-03 Quartic linear search produced a step of 0.05571. Iteration 1 RMS(Cart)= 0.00242715 RMS(Int)= 0.00000632 Iteration 2 RMS(Cart)= 0.00000649 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64528 -0.00006 -0.00002 -0.00013 -0.00015 2.64513 R2 2.63904 -0.00002 -0.00003 -0.00001 -0.00004 2.63900 R3 2.05113 0.00001 0.00001 -0.00001 0.00000 2.05113 R4 2.59461 0.00011 0.00009 0.00037 0.00046 2.59507 R5 2.64493 -0.00005 -0.00006 -0.00008 -0.00014 2.64479 R6 2.68826 0.00000 0.00005 -0.00016 -0.00011 2.68814 R7 2.06444 0.00001 0.00000 0.00003 0.00003 2.06447 R8 2.07549 0.00002 -0.00002 0.00005 0.00004 2.07552 R9 2.07385 -0.00002 0.00000 -0.00001 -0.00001 2.07384 R10 2.63646 0.00004 0.00005 0.00002 0.00007 2.63653 R11 2.05424 -0.00001 0.00000 -0.00001 -0.00001 2.05422 R12 2.64102 -0.00001 -0.00001 -0.00007 -0.00007 2.64095 R13 2.05272 0.00000 0.00000 0.00000 0.00000 2.05272 R14 2.63272 0.00000 0.00004 -0.00001 0.00003 2.63275 R15 2.05405 0.00000 0.00000 -0.00001 -0.00001 2.05404 R16 2.05156 0.00000 0.00000 0.00001 0.00001 2.05157 A1 2.08720 -0.00006 -0.00002 -0.00016 -0.00017 2.08703 A2 2.10013 0.00005 -0.00006 0.00040 0.00034 2.10046 A3 2.09585 0.00000 0.00008 -0.00024 -0.00016 2.09569 A4 2.15010 -0.00003 -0.00018 0.00019 0.00000 2.15011 A5 2.09371 0.00009 0.00009 0.00004 0.00013 2.09384 A6 2.03697 0.00001 0.00016 -0.00024 -0.00009 2.03688 A7 2.04532 0.00000 -0.00015 0.00005 -0.00010 2.04522 A8 1.85226 0.00006 -0.00001 0.00027 0.00026 1.85252 A9 1.95791 0.00003 0.00005 0.00045 0.00049 1.95841 A10 1.94205 -0.00004 -0.00002 -0.00028 -0.00030 1.94175 A11 1.89494 -0.00002 -0.00001 -0.00019 -0.00020 1.89475 A12 1.91229 -0.00002 -0.00001 -0.00006 -0.00007 1.91221 A13 1.90305 -0.00002 0.00000 -0.00018 -0.00018 1.90287 A14 2.10628 0.00001 -0.00004 0.00015 0.00010 2.10639 A15 2.08154 -0.00001 0.00004 -0.00007 -0.00003 2.08151 A16 2.09533 0.00000 0.00000 -0.00009 -0.00008 2.09525 A17 2.08368 0.00001 0.00004 -0.00005 -0.00001 2.08367 A18 2.09959 -0.00002 -0.00002 -0.00011 -0.00012 2.09947 A19 2.09991 0.00001 -0.00003 0.00016 0.00013 2.10004 A20 2.10241 -0.00003 -0.00002 -0.00011 -0.00012 2.10229 A21 2.09572 0.00003 -0.00001 0.00018 0.00017 2.09590 A22 2.08503 0.00000 0.00003 -0.00008 -0.00005 2.08498 A23 2.09292 -0.00002 -0.00005 0.00011 0.00006 2.09298 A24 2.06906 0.00001 0.00003 -0.00006 -0.00003 2.06903 A25 2.12120 0.00001 0.00002 -0.00005 -0.00003 2.12117 D1 3.08439 0.00063 0.00048 0.00079 0.00127 3.08566 D2 0.01974 -0.00049 -0.00054 0.00097 0.00042 0.02016 D3 -0.05529 0.00067 0.00065 -0.00002 0.00063 -0.05466 D4 -3.11994 -0.00044 -0.00036 0.00015 -0.00021 -3.12016 D5 -0.01357 0.00016 0.00028 -0.00191 -0.00163 -0.01520 D6 3.13702 0.00012 0.00019 -0.00071 -0.00052 3.13650 D7 3.12612 0.00012 0.00011 -0.00110 -0.00100 3.12512 D8 -0.00648 0.00008 0.00001 0.00010 0.00011 -0.00637 D9 0.75398 -0.00345 0.00000 0.00000 0.00000 0.75398 D10 -2.46223 -0.00237 0.00099 -0.00015 0.00083 -2.46140 D11 -0.01196 0.00051 0.00050 0.00037 0.00086 -0.01109 D12 3.12870 0.00043 0.00040 -0.00006 0.00034 3.12905 D13 -3.08148 -0.00053 -0.00044 0.00051 0.00007 -3.08141 D14 0.05918 -0.00062 -0.00053 0.00008 -0.00045 0.05873 D15 2.91093 0.00002 0.00042 0.00580 0.00622 2.91715 D16 -1.30544 0.00005 0.00043 0.00598 0.00641 -1.29904 D17 0.83187 0.00002 0.00045 0.00587 0.00632 0.83819 D18 -0.00046 0.00013 0.00002 0.00151 0.00153 0.00107 D19 -3.13953 -0.00001 -0.00007 0.00115 0.00108 -3.13845 D20 3.13206 0.00018 0.00012 0.00030 0.00042 3.13248 D21 -0.00701 0.00003 0.00002 -0.00006 -0.00004 -0.00705 D22 0.00840 -0.00011 -0.00007 -0.00016 -0.00023 0.00817 D23 -3.13889 -0.00018 -0.00011 -0.00074 -0.00085 -3.13974 D24 -3.13572 0.00003 0.00002 0.00021 0.00023 -3.13549 D25 0.00017 -0.00004 -0.00002 -0.00038 -0.00040 -0.00022 D26 -0.00219 -0.00021 -0.00019 -0.00078 -0.00097 -0.00316 D27 3.14036 -0.00013 -0.00009 -0.00033 -0.00043 3.13993 D28 -3.13812 -0.00014 -0.00015 -0.00019 -0.00034 -3.13847 D29 0.00443 -0.00006 -0.00006 0.00025 0.00019 0.00462 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.010805 0.001800 NO RMS Displacement 0.002427 0.001200 NO Predicted change in Energy=-5.544496D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029110 -0.282327 -0.061282 2 6 0 0.015667 -0.238307 1.337053 3 8 0 1.159837 -0.469989 2.060249 4 6 0 2.360393 0.128037 1.586384 5 6 0 -1.248121 -0.100754 -0.717979 6 6 0 -2.422928 0.105766 0.005714 7 6 0 -2.372618 0.131419 1.402102 8 6 0 -1.160708 -0.037542 2.068220 9 1 0 -1.101153 -0.019206 3.152075 10 1 0 -3.281231 0.289756 1.977262 11 1 0 -3.368104 0.243377 -0.511638 12 1 0 -1.276182 -0.131183 -1.804240 13 1 0 0.876294 -0.457508 -0.633714 14 1 0 3.088179 0.030375 2.395263 15 1 0 2.755312 -0.381778 0.697321 16 1 0 2.210715 1.189864 1.352987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399745 0.000000 3 O 2.439202 1.373249 0.000000 4 C 2.931370 2.386234 1.422504 0.000000 5 C 1.396498 2.416452 3.695017 4.287635 0.000000 6 C 2.425999 2.799571 4.169990 5.037775 1.395190 7 C 2.793691 2.417609 3.643225 4.736599 2.411046 8 C 2.423884 1.399561 2.360510 3.557772 2.788287 9 H 3.397672 2.142335 2.550954 3.802022 3.873702 10 H 3.880624 3.399744 4.506350 5.657461 3.398582 11 H 3.409996 3.885819 5.256020 6.101695 2.157622 12 H 2.148472 3.398245 4.580748 4.978776 1.087049 13 H 1.085413 2.161631 2.708873 2.733908 2.155809 14 H 3.981192 3.260725 2.020174 1.092472 5.339754 15 H 2.887625 2.817001 2.100213 1.098319 4.255529 16 H 3.030564 2.618808 2.087983 1.097430 4.232982 6 7 8 9 10 6 C 0.000000 7 C 1.397529 0.000000 8 C 2.422326 1.393192 0.000000 9 H 3.415010 2.168344 1.085645 0.000000 10 H 2.158133 1.086949 2.147560 2.495673 0.000000 11 H 1.086254 2.160076 3.406931 4.316342 2.490848 12 H 2.155714 3.398788 3.875312 4.960668 4.300834 13 H 3.407493 3.879021 3.409721 4.293554 4.965946 14 H 6.007323 5.551296 4.261997 4.257433 6.388380 15 H 5.246922 5.201515 4.163302 4.585805 6.207179 16 H 4.945812 4.704217 3.658494 3.958161 5.600124 11 12 13 14 15 11 H 0.000000 12 H 2.487419 0.000000 13 H 4.303610 2.471795 0.000000 14 H 7.083717 6.058843 3.782218 0.000000 15 H 6.272849 4.751163 2.303932 1.778673 0.000000 16 H 5.957842 4.885867 2.905425 1.789049 1.787887 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9654298 1.5480764 1.2149040 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8137002429 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.77D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000107 -0.000626 0.000108 Rot= 1.000000 0.000144 0.000033 0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.768247769 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000592144 0.002567336 -0.000097473 2 6 -0.000671552 -0.004915737 -0.000471179 3 8 -0.000346992 0.004332348 0.001912870 4 6 0.000445460 -0.001974054 -0.001335801 5 6 -0.000012585 -0.000025283 -0.000001808 6 6 -0.000001157 0.000014261 0.000006190 7 6 -0.000005301 0.000008868 -0.000009246 8 6 0.000003855 -0.000014067 0.000000841 9 1 -0.000001083 0.000002376 0.000001331 10 1 0.000002011 -0.000006427 0.000005424 11 1 0.000001555 -0.000001718 -0.000002772 12 1 0.000001703 -0.000002279 -0.000000063 13 1 -0.000007700 -0.000002344 -0.000006918 14 1 -0.000005348 0.000001976 -0.000001101 15 1 -0.000006306 0.000006126 -0.000002061 16 1 0.000011296 0.000008619 0.000001766 ------------------------------------------------------------------- Cartesian Forces: Max 0.004915737 RMS 0.001120074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003415845 RMS 0.000531052 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 13 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.95D-07 DEPred=-5.54D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.16D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00412 0.01679 0.02057 0.02123 0.02158 Eigenvalues --- 0.02182 0.02273 0.02327 0.02560 0.02993 Eigenvalues --- 0.10437 0.10787 0.14408 0.15608 0.15899 Eigenvalues --- 0.15999 0.16030 0.16463 0.17901 0.18462 Eigenvalues --- 0.21066 0.21679 0.22267 0.25490 0.30341 Eigenvalues --- 0.33863 0.34045 0.34807 0.35142 0.35171 Eigenvalues --- 0.35258 0.35280 0.35725 0.40697 0.42005 Eigenvalues --- 0.42894 0.45346 0.46112 0.46809 0.47481 Eigenvalues --- 0.517781000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.34126659D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08697 -0.08697 Iteration 1 RMS(Cart)= 0.00079887 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64513 -0.00001 -0.00001 0.00000 -0.00001 2.64513 R2 2.63900 0.00001 0.00000 0.00002 0.00002 2.63902 R3 2.05113 0.00000 0.00000 -0.00001 -0.00001 2.05113 R4 2.59507 -0.00001 0.00004 -0.00002 0.00002 2.59509 R5 2.64479 -0.00001 -0.00001 0.00001 0.00000 2.64478 R6 2.68814 -0.00001 -0.00001 -0.00004 -0.00005 2.68809 R7 2.06447 0.00000 0.00000 -0.00002 -0.00001 2.06446 R8 2.07552 0.00000 0.00000 -0.00002 -0.00001 2.07551 R9 2.07384 0.00000 0.00000 0.00003 0.00003 2.07387 R10 2.63653 0.00002 0.00001 0.00000 0.00000 2.63653 R11 2.05422 0.00000 0.00000 0.00000 0.00000 2.05423 R12 2.64095 0.00001 -0.00001 0.00000 -0.00001 2.64094 R13 2.05272 0.00000 0.00000 0.00000 0.00000 2.05272 R14 2.63275 0.00001 0.00000 0.00000 0.00001 2.63276 R15 2.05404 0.00000 0.00000 0.00000 0.00000 2.05404 R16 2.05157 0.00000 0.00000 0.00000 0.00000 2.05158 A1 2.08703 -0.00004 -0.00002 -0.00002 -0.00003 2.08700 A2 2.10046 0.00003 0.00003 0.00010 0.00013 2.10060 A3 2.09569 0.00001 -0.00001 -0.00009 -0.00010 2.09559 A4 2.15011 0.00001 0.00000 0.00008 0.00008 2.15019 A5 2.09384 0.00006 0.00001 -0.00002 0.00000 2.09384 A6 2.03688 -0.00001 -0.00001 -0.00006 -0.00007 2.03681 A7 2.04522 0.00003 -0.00001 0.00008 0.00007 2.04529 A8 1.85252 -0.00001 0.00002 -0.00010 -0.00007 1.85245 A9 1.95841 0.00000 0.00004 0.00003 0.00008 1.95848 A10 1.94175 0.00002 -0.00003 0.00012 0.00009 1.94184 A11 1.89475 0.00001 -0.00002 0.00001 -0.00001 1.89474 A12 1.91221 -0.00001 -0.00001 -0.00005 -0.00006 1.91216 A13 1.90287 0.00000 -0.00002 -0.00002 -0.00004 1.90283 A14 2.10639 0.00000 0.00001 0.00003 0.00004 2.10643 A15 2.08151 0.00000 0.00000 -0.00003 -0.00004 2.08147 A16 2.09525 0.00000 -0.00001 0.00000 0.00000 2.09524 A17 2.08367 0.00001 0.00000 -0.00002 -0.00002 2.08366 A18 2.09947 -0.00001 -0.00001 -0.00002 -0.00004 2.09943 A19 2.10004 0.00000 0.00001 0.00004 0.00005 2.10009 A20 2.10229 0.00000 -0.00001 -0.00001 -0.00002 2.10227 A21 2.09590 0.00001 0.00002 0.00005 0.00006 2.09596 A22 2.08498 0.00000 0.00000 -0.00004 -0.00004 2.08494 A23 2.09298 -0.00003 0.00001 0.00003 0.00003 2.09302 A24 2.06903 0.00002 0.00000 -0.00001 -0.00001 2.06902 A25 2.12117 0.00001 0.00000 -0.00002 -0.00002 2.12115 D1 3.08566 0.00059 0.00011 -0.00018 -0.00007 3.08559 D2 0.02016 -0.00050 0.00004 -0.00022 -0.00018 0.01998 D3 -0.05466 0.00065 0.00006 0.00012 0.00018 -0.05448 D4 -3.12016 -0.00043 -0.00002 0.00009 0.00007 -3.12008 D5 -0.01520 0.00021 -0.00014 0.00051 0.00037 -0.01483 D6 3.13650 0.00014 -0.00005 0.00017 0.00012 3.13662 D7 3.12512 0.00015 -0.00009 0.00021 0.00012 3.12524 D8 -0.00637 0.00007 0.00001 -0.00014 -0.00013 -0.00650 D9 0.75398 -0.00342 0.00000 0.00000 0.00000 0.75398 D10 -2.46140 -0.00236 0.00007 0.00003 0.00010 -2.46129 D11 -0.01109 0.00049 0.00008 -0.00015 -0.00008 -0.01117 D12 3.12905 0.00042 0.00003 0.00004 0.00007 3.12911 D13 -3.08141 -0.00053 0.00001 -0.00019 -0.00018 -3.08159 D14 0.05873 -0.00060 -0.00004 0.00000 -0.00004 0.05869 D15 2.91715 0.00001 0.00054 0.00148 0.00202 2.91918 D16 -1.29904 0.00001 0.00056 0.00146 0.00201 -1.29702 D17 0.83819 0.00001 0.00055 0.00154 0.00209 0.84028 D18 0.00107 0.00009 0.00013 -0.00044 -0.00030 0.00077 D19 -3.13845 -0.00004 0.00009 -0.00024 -0.00015 -3.13860 D20 3.13248 0.00016 0.00004 -0.00009 -0.00005 3.13242 D21 -0.00705 0.00004 0.00000 0.00010 0.00010 -0.00695 D22 0.00817 -0.00010 -0.00002 0.00006 0.00004 0.00821 D23 -3.13974 -0.00016 -0.00007 0.00026 0.00019 -3.13956 D24 -3.13549 0.00003 0.00002 -0.00013 -0.00011 -3.13561 D25 -0.00022 -0.00003 -0.00003 0.00007 0.00003 -0.00019 D26 -0.00316 -0.00019 -0.00008 0.00023 0.00015 -0.00301 D27 3.13993 -0.00012 -0.00004 0.00004 0.00000 3.13993 D28 -3.13847 -0.00013 -0.00003 0.00003 0.00000 -3.13847 D29 0.00462 -0.00006 0.00002 -0.00016 -0.00015 0.00448 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003726 0.001800 NO RMS Displacement 0.000799 0.001200 YES Predicted change in Energy=-4.226178D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029105 -0.282490 -0.061332 2 6 0 0.015675 -0.238296 1.336994 3 8 0 1.159820 -0.469783 2.060313 4 6 0 2.360387 0.128224 1.586538 5 6 0 -1.248179 -0.101177 -0.718007 6 6 0 -2.422951 0.105690 0.005649 7 6 0 -2.372611 0.131595 1.402027 8 6 0 -1.160696 -0.037411 2.068131 9 1 0 -1.101121 -0.018878 3.151984 10 1 0 -3.281178 0.290024 1.977235 11 1 0 -3.368107 0.243225 -0.511758 12 1 0 -1.276256 -0.131856 -1.804261 13 1 0 0.876203 -0.457824 -0.633859 14 1 0 3.088633 0.028789 2.394775 15 1 0 2.754412 -0.380381 0.696395 16 1 0 2.211318 1.190550 1.354959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399740 0.000000 3 O 2.439261 1.373260 0.000000 4 C 2.931524 2.386269 1.422475 0.000000 5 C 1.396509 2.416435 3.695049 4.287808 0.000000 6 C 2.426039 2.799590 4.170019 5.037860 1.395192 7 C 2.793726 2.417635 3.643222 4.736594 2.411032 8 C 2.423875 1.399560 2.360466 3.557723 2.788240 9 H 3.397662 2.142328 2.550866 3.801881 3.873659 10 H 3.880658 3.399746 4.506292 5.657391 3.398596 11 H 3.410014 3.885837 5.256049 6.101779 2.157602 12 H 2.148460 3.398220 4.580785 4.978989 1.087049 13 H 1.085409 2.161703 2.709085 2.734304 2.155754 14 H 3.981162 3.260875 2.020090 1.092464 5.339873 15 H 2.886468 2.816245 2.100236 1.098313 4.254318 16 H 3.032363 2.619689 2.088033 1.097446 4.234840 6 7 8 9 10 6 C 0.000000 7 C 1.397525 0.000000 8 C 2.422312 1.393196 0.000000 9 H 3.414993 2.168336 1.085648 0.000000 10 H 2.158167 1.086949 2.147538 2.495617 0.000000 11 H 1.086253 2.160103 3.406941 4.316356 2.490950 12 H 2.155715 3.398776 3.875267 4.960625 4.300861 13 H 3.407481 3.879051 3.409758 4.293610 4.965974 14 H 6.007612 5.551694 4.262380 4.257896 6.388825 15 H 5.245806 5.200616 4.162615 4.585384 6.206315 16 H 4.947121 4.704892 3.658823 3.957812 5.600508 11 12 13 14 15 11 H 0.000000 12 H 2.487386 0.000000 13 H 4.303550 2.471675 0.000000 14 H 7.084025 6.058876 3.782098 0.000000 15 H 6.271663 4.749877 2.302877 1.778657 0.000000 16 H 5.959198 4.888006 2.907759 1.789019 1.787871 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9654757 1.5480271 1.2148864 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8122161405 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.77D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000011 -0.000169 -0.000028 Rot= 1.000000 0.000052 0.000007 -0.000002 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.768247814 A.U. after 6 cycles NFock= 6 Conv=0.94D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000571127 0.002541778 -0.000105177 2 6 -0.000665291 -0.004887855 -0.000462096 3 8 -0.000349672 0.004312152 0.001901907 4 6 0.000457803 -0.001963757 -0.001336248 5 6 -0.000002756 0.000000407 -0.000000902 6 6 0.000000242 -0.000002196 0.000001266 7 6 -0.000000486 -0.000002366 -0.000003286 8 6 -0.000001196 -0.000001396 0.000001204 9 1 -0.000000342 0.000000122 -0.000000530 10 1 -0.000000160 -0.000001638 0.000000453 11 1 -0.000000661 -0.000000741 0.000000942 12 1 0.000000027 -0.000002416 0.000000157 13 1 -0.000001451 -0.000000599 0.000000552 14 1 -0.000001708 0.000003151 0.000000621 15 1 -0.000004194 0.000002537 0.000000658 16 1 -0.000001283 0.000002817 0.000000479 ------------------------------------------------------------------- Cartesian Forces: Max 0.004887855 RMS 0.001113655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003410475 RMS 0.000530187 Search for a local minimum. Step number 4 out of a maximum of 80 on scan point 13 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.54D-08 DEPred=-4.23D-08 R= 1.07D+00 Trust test= 1.07D+00 RLast= 3.63D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00381 0.01676 0.02057 0.02121 0.02158 Eigenvalues --- 0.02190 0.02278 0.02318 0.02688 0.02890 Eigenvalues --- 0.10430 0.10778 0.14308 0.15604 0.15928 Eigenvalues --- 0.15998 0.16031 0.16627 0.17873 0.18458 Eigenvalues --- 0.20999 0.21840 0.22347 0.25445 0.29655 Eigenvalues --- 0.33869 0.34028 0.34811 0.35141 0.35171 Eigenvalues --- 0.35259 0.35281 0.35666 0.40783 0.41998 Eigenvalues --- 0.42910 0.45356 0.46107 0.46808 0.47275 Eigenvalues --- 0.517361000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.23455259D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09813 -0.10308 0.00495 Iteration 1 RMS(Cart)= 0.00010829 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64513 -0.00001 0.00000 0.00002 0.00002 2.64514 R2 2.63902 0.00000 0.00000 0.00000 0.00001 2.63903 R3 2.05113 0.00000 0.00000 0.00000 0.00000 2.05112 R4 2.59509 -0.00001 0.00000 -0.00003 -0.00003 2.59505 R5 2.64478 -0.00001 0.00000 0.00001 0.00001 2.64480 R6 2.68809 0.00000 0.00000 0.00000 -0.00001 2.68808 R7 2.06446 0.00000 0.00000 0.00000 0.00000 2.06445 R8 2.07551 0.00000 0.00000 -0.00001 -0.00001 2.07550 R9 2.07387 0.00000 0.00000 0.00000 0.00001 2.07388 R10 2.63653 0.00001 0.00000 -0.00001 -0.00001 2.63652 R11 2.05423 0.00000 0.00000 0.00000 0.00000 2.05423 R12 2.64094 0.00001 0.00000 0.00000 0.00000 2.64094 R13 2.05272 0.00000 0.00000 0.00000 0.00000 2.05272 R14 2.63276 0.00000 0.00000 0.00000 0.00000 2.63276 R15 2.05404 0.00000 0.00000 0.00000 0.00000 2.05404 R16 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 A1 2.08700 -0.00003 0.00000 0.00002 0.00002 2.08701 A2 2.10060 0.00002 0.00001 -0.00001 0.00000 2.10060 A3 2.09559 0.00002 -0.00001 -0.00001 -0.00002 2.09557 A4 2.15019 0.00000 0.00001 0.00002 0.00003 2.15022 A5 2.09384 0.00006 0.00000 -0.00003 -0.00003 2.09381 A6 2.03681 0.00000 -0.00001 0.00001 0.00000 2.03681 A7 2.04529 0.00001 0.00001 0.00005 0.00005 2.04535 A8 1.85245 0.00000 -0.00001 0.00000 -0.00001 1.85244 A9 1.95848 0.00000 0.00001 -0.00001 -0.00001 1.95847 A10 1.94184 0.00000 0.00001 -0.00002 -0.00001 1.94183 A11 1.89474 0.00000 0.00000 0.00003 0.00003 1.89477 A12 1.91216 0.00000 -0.00001 0.00000 -0.00001 1.91215 A13 1.90283 0.00000 0.00000 0.00001 0.00000 1.90284 A14 2.10643 0.00000 0.00000 0.00000 0.00000 2.10643 A15 2.08147 0.00000 0.00000 -0.00001 -0.00001 2.08146 A16 2.09524 0.00000 0.00000 0.00001 0.00001 2.09525 A17 2.08366 0.00001 0.00000 -0.00001 -0.00001 2.08365 A18 2.09943 -0.00001 0.00000 0.00001 0.00001 2.09944 A19 2.10009 -0.00001 0.00000 0.00000 0.00000 2.10010 A20 2.10227 0.00000 0.00000 0.00001 0.00001 2.10228 A21 2.09596 0.00000 0.00001 -0.00001 0.00000 2.09596 A22 2.08494 0.00000 0.00000 0.00000 -0.00001 2.08493 A23 2.09302 -0.00003 0.00000 0.00001 0.00001 2.09303 A24 2.06902 0.00002 0.00000 0.00000 0.00000 2.06902 A25 2.12115 0.00002 0.00000 -0.00001 -0.00001 2.12114 D1 3.08559 0.00059 -0.00001 -0.00003 -0.00004 3.08554 D2 0.01998 -0.00049 -0.00002 0.00004 0.00002 0.02000 D3 -0.05448 0.00065 0.00001 -0.00003 -0.00002 -0.05450 D4 -3.12008 -0.00043 0.00001 0.00004 0.00005 -3.12004 D5 -0.01483 0.00020 0.00004 -0.00005 -0.00001 -0.01484 D6 3.13662 0.00013 0.00001 0.00001 0.00002 3.13664 D7 3.12524 0.00014 0.00002 -0.00005 -0.00004 3.12520 D8 -0.00650 0.00007 -0.00001 0.00001 0.00000 -0.00650 D9 0.75398 -0.00341 0.00000 0.00000 0.00000 0.75398 D10 -2.46129 -0.00236 0.00001 -0.00007 -0.00006 -2.46136 D11 -0.01117 0.00049 -0.00001 0.00000 -0.00001 -0.01118 D12 3.12911 0.00042 0.00000 -0.00003 -0.00002 3.12909 D13 -3.08159 -0.00052 -0.00002 0.00006 0.00005 -3.08155 D14 0.05869 -0.00060 0.00000 0.00004 0.00004 0.05873 D15 2.91918 0.00000 0.00017 0.00007 0.00024 2.91941 D16 -1.29702 0.00000 0.00017 0.00010 0.00027 -1.29675 D17 0.84028 0.00000 0.00017 0.00009 0.00026 0.84054 D18 0.00077 0.00010 -0.00004 0.00003 -0.00001 0.00076 D19 -3.13860 -0.00004 -0.00002 0.00000 -0.00002 -3.13862 D20 3.13242 0.00017 -0.00001 -0.00003 -0.00004 3.13238 D21 -0.00695 0.00003 0.00001 -0.00006 -0.00005 -0.00699 D22 0.00821 -0.00010 0.00001 0.00001 0.00002 0.00823 D23 -3.13956 -0.00016 0.00002 -0.00001 0.00001 -3.13954 D24 -3.13561 0.00003 -0.00001 0.00003 0.00002 -3.13558 D25 -0.00019 -0.00003 0.00001 0.00002 0.00002 -0.00017 D26 -0.00301 -0.00019 0.00002 -0.00002 0.00000 -0.00301 D27 3.13993 -0.00012 0.00000 0.00000 0.00000 3.13994 D28 -3.13847 -0.00013 0.00000 -0.00001 0.00000 -3.13847 D29 0.00448 -0.00006 -0.00002 0.00002 0.00000 0.00448 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000462 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy=-3.967229D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3997 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3965 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0854 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3733 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3996 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4225 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0925 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0983 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0974 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3952 -DE/DX = 0.0 ! ! R11 R(5,12) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3975 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0863 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3932 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.5761 -DE/DX = 0.0 ! ! A2 A(2,1,13) 120.3552 -DE/DX = 0.0 ! ! A3 A(5,1,13) 120.0686 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.1968 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9682 -DE/DX = 0.0001 ! ! A6 A(3,2,8) 116.7008 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.1866 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.1375 -DE/DX = 0.0 ! ! A9 A(3,4,15) 112.2128 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.2591 -DE/DX = 0.0 ! ! A11 A(14,4,15) 108.5606 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.5585 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.0242 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.6895 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.2595 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0486 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.3847 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.2887 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.3265 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.4512 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0896 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.4583 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.9209 -DE/DX = 0.0 ! ! A24 A(2,8,9) 118.5462 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.5328 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 176.791 -DE/DX = 0.0006 ! ! D2 D(5,1,2,8) 1.1449 -DE/DX = -0.0005 ! ! D3 D(13,1,2,3) -3.1214 -DE/DX = 0.0006 ! ! D4 D(13,1,2,8) -178.7676 -DE/DX = -0.0004 ! ! D5 D(2,1,5,6) -0.8497 -DE/DX = 0.0002 ! ! D6 D(2,1,5,12) 179.7152 -DE/DX = 0.0001 ! ! D7 D(13,1,5,6) 179.063 -DE/DX = 0.0001 ! ! D8 D(13,1,5,12) -0.3721 -DE/DX = 0.0001 ! ! D9 D(1,2,3,4) 43.2 -DE/DX = -0.0034 ! ! D10 D(8,2,3,4) -141.0217 -DE/DX = -0.0024 ! ! D11 D(1,2,8,7) -0.64 -DE/DX = 0.0005 ! ! D12 D(1,2,8,9) 179.285 -DE/DX = 0.0004 ! ! D13 D(3,2,8,7) -176.5623 -DE/DX = -0.0005 ! ! D14 D(3,2,8,9) 3.3626 -DE/DX = -0.0006 ! ! D15 D(2,3,4,14) 167.2564 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -74.3138 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 48.1443 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) 0.0439 -DE/DX = 0.0001 ! ! D19 D(1,5,6,11) -179.8287 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.4746 -DE/DX = 0.0002 ! ! D21 D(12,5,6,11) -0.398 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.4705 -DE/DX = -0.0001 ! ! D23 D(5,6,7,10) -179.8834 -DE/DX = -0.0002 ! ! D24 D(11,6,7,8) -179.657 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.0108 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) -0.1725 -DE/DX = -0.0002 ! ! D27 D(6,7,8,9) 179.9048 -DE/DX = -0.0001 ! ! D28 D(10,7,8,2) -179.8209 -DE/DX = -0.0001 ! ! D29 D(10,7,8,9) 0.2565 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01487276 RMS(Int)= 0.00480403 Iteration 2 RMS(Cart)= 0.00021276 RMS(Int)= 0.00480172 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00480172 Iteration 1 RMS(Cart)= 0.00610580 RMS(Int)= 0.00196291 Iteration 2 RMS(Cart)= 0.00250040 RMS(Int)= 0.00218721 Iteration 3 RMS(Cart)= 0.00102267 RMS(Int)= 0.00238759 Iteration 4 RMS(Cart)= 0.00041808 RMS(Int)= 0.00248291 Iteration 5 RMS(Cart)= 0.00017089 RMS(Int)= 0.00252380 Iteration 6 RMS(Cart)= 0.00006984 RMS(Int)= 0.00254081 Iteration 7 RMS(Cart)= 0.00002855 RMS(Int)= 0.00254781 Iteration 8 RMS(Cart)= 0.00001167 RMS(Int)= 0.00255068 Iteration 9 RMS(Cart)= 0.00000477 RMS(Int)= 0.00255185 Iteration 10 RMS(Cart)= 0.00000195 RMS(Int)= 0.00255233 Iteration 11 RMS(Cart)= 0.00000080 RMS(Int)= 0.00255253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035081 -0.300552 -0.073384 2 6 0 0.020455 -0.244290 1.324311 3 8 0 1.164260 -0.493906 2.042099 4 6 0 2.359916 0.137181 1.599711 5 6 0 -1.256447 -0.111920 -0.723725 6 6 0 -2.424734 0.109936 0.005651 7 6 0 -2.365658 0.141351 1.401403 8 6 0 -1.151175 -0.034759 2.060953 9 1 0 -1.085635 -0.013989 3.144422 10 1 0 -3.269549 0.308682 1.981445 11 1 0 -3.371888 0.252531 -0.506713 12 1 0 -1.291637 -0.149943 -1.809543 13 1 0 0.864417 -0.489967 -0.650577 14 1 0 3.086071 0.010979 2.406120 15 1 0 2.763029 -0.328216 0.690124 16 1 0 2.199898 1.206883 1.413484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399929 0.000000 3 O 2.439483 1.373251 0.000000 4 C 2.954127 2.386303 1.422523 0.000000 5 C 1.396517 2.417116 3.695338 4.305635 0.000000 6 C 2.425941 2.800587 4.170447 5.043277 1.395028 7 C 2.793182 2.418305 3.643401 4.729735 2.410532 8 C 2.423160 1.399736 2.360596 3.545429 2.787735 9 H 3.397066 2.142260 2.550973 3.778995 3.873154 10 H 3.880113 3.400255 4.506273 5.644999 3.398151 11 H 3.409978 3.886833 5.256448 6.107692 2.157546 12 H 2.148456 3.398754 4.580927 5.003928 1.087053 13 H 1.085415 2.161668 2.709322 2.773739 2.155536 14 H 3.998323 3.260901 2.020093 1.092485 5.354297 15 H 2.900539 2.816193 2.100321 1.098381 4.266373 16 H 3.078680 2.619891 2.088154 1.097520 4.272379 6 7 8 9 10 6 C 0.000000 7 C 1.397354 0.000000 8 C 2.422220 1.393194 0.000000 9 H 3.414736 2.168111 1.085648 0.000000 10 H 2.158002 1.086953 2.147506 2.495218 0.000000 11 H 1.086255 2.160038 3.406906 4.316106 2.490895 12 H 2.155545 3.398315 3.874756 4.960109 4.300472 13 H 3.407203 3.878475 3.409137 4.293166 4.965386 14 H 6.011740 5.545071 4.251528 4.236608 6.376746 15 H 5.251034 5.199023 4.157677 4.575426 6.202027 16 H 4.957066 4.688262 3.631884 3.909143 5.571732 11 12 13 14 15 11 H 0.000000 12 H 2.487326 0.000000 13 H 4.303287 2.471313 0.000000 14 H 7.088595 6.079642 3.811835 0.000000 15 H 6.277490 4.766595 2.329886 1.778778 0.000000 16 H 5.970154 4.941629 2.987165 1.789083 1.787986 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9655693 1.5438498 1.2152595 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7152562332 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.77D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000407 -0.008502 -0.008849 Rot= 1.000000 0.000122 -0.000440 0.000810 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.767877412 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000934381 0.003023670 -0.000044771 2 6 -0.002148402 -0.006321368 -0.000444117 3 8 0.000137429 0.004349990 0.002124365 4 6 0.000466406 -0.001759988 -0.001614852 5 6 0.000302205 0.000030094 -0.000147710 6 6 -0.000078129 -0.000045080 0.000186784 7 6 -0.000231201 0.000105517 0.000014630 8 6 0.000376294 0.000612659 -0.000081985 9 1 -0.000001050 0.000000205 0.000012019 10 1 -0.000019005 -0.000028986 -0.000002658 11 1 -0.000004076 0.000002111 0.000000866 12 1 0.000005959 -0.000021204 -0.000001465 13 1 0.000204401 -0.000037645 0.000036769 14 1 0.000059189 0.000034574 -0.000032857 15 1 -0.000043883 0.000083664 -0.000069366 16 1 0.000039482 -0.000028214 0.000064348 ------------------------------------------------------------------- Cartesian Forces: Max 0.006321368 RMS 0.001330611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003560857 RMS 0.000597787 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 14 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00381 0.01676 0.02057 0.02121 0.02158 Eigenvalues --- 0.02190 0.02278 0.02318 0.02689 0.02890 Eigenvalues --- 0.10430 0.10778 0.14308 0.15604 0.15928 Eigenvalues --- 0.15998 0.16031 0.16627 0.17872 0.18457 Eigenvalues --- 0.20992 0.21834 0.22336 0.25422 0.29652 Eigenvalues --- 0.33869 0.34028 0.34811 0.35141 0.35171 Eigenvalues --- 0.35259 0.35281 0.35666 0.40781 0.41995 Eigenvalues --- 0.42911 0.45356 0.46106 0.46807 0.47274 Eigenvalues --- 0.517321000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.91297833D-05 EMin= 3.80795772D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01403338 RMS(Int)= 0.00016928 Iteration 2 RMS(Cart)= 0.00019102 RMS(Int)= 0.00001422 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001422 Iteration 1 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64548 -0.00029 0.00000 -0.00029 -0.00028 2.64520 R2 2.63904 -0.00014 0.00000 -0.00048 -0.00048 2.63855 R3 2.05114 0.00016 0.00000 0.00016 0.00016 2.05130 R4 2.59507 0.00031 0.00000 0.00188 0.00188 2.59695 R5 2.64512 -0.00020 0.00000 -0.00108 -0.00108 2.64404 R6 2.68818 0.00021 0.00000 0.00043 0.00043 2.68860 R7 2.06450 0.00001 0.00000 -0.00002 -0.00002 2.06448 R8 2.07564 0.00001 0.00000 -0.00037 -0.00037 2.07527 R9 2.07401 -0.00005 0.00000 0.00006 0.00006 2.07407 R10 2.63622 0.00033 0.00000 0.00087 0.00087 2.63709 R11 2.05423 0.00000 0.00000 -0.00001 -0.00001 2.05422 R12 2.64062 0.00009 0.00000 -0.00024 -0.00024 2.64037 R13 2.05273 0.00000 0.00000 0.00004 0.00004 2.05277 R14 2.63276 0.00014 0.00000 0.00083 0.00083 2.63358 R15 2.05404 0.00001 0.00000 -0.00001 -0.00001 2.05403 R16 2.05158 0.00001 0.00000 0.00000 0.00000 2.05157 A1 2.08772 -0.00013 0.00000 -0.00039 -0.00039 2.08733 A2 2.10025 -0.00008 0.00000 -0.00062 -0.00063 2.09962 A3 2.09521 0.00021 0.00000 0.00102 0.00101 2.09622 A4 2.15028 -0.00098 0.00000 -0.00303 -0.00309 2.14719 A5 2.09237 0.00045 0.00000 0.00157 0.00153 2.09390 A6 2.03679 0.00066 0.00000 0.00302 0.00296 2.03975 A7 2.04529 -0.00083 0.00000 -0.00257 -0.00257 2.04273 A8 1.85238 0.00012 0.00000 -0.00017 -0.00018 1.85220 A9 1.95847 0.00002 0.00000 0.00135 0.00135 1.95982 A10 1.94187 -0.00002 0.00000 -0.00073 -0.00073 1.94114 A11 1.89481 0.00001 0.00000 0.00020 0.00020 1.89502 A12 1.91214 -0.00007 0.00000 -0.00046 -0.00046 1.91167 A13 1.90283 -0.00005 0.00000 -0.00019 -0.00019 1.90264 A14 2.10648 -0.00010 0.00000 -0.00056 -0.00056 2.10592 A15 2.08145 0.00004 0.00000 0.00055 0.00055 2.08200 A16 2.09520 0.00006 0.00000 0.00001 0.00001 2.09521 A17 2.08336 0.00012 0.00000 0.00073 0.00073 2.08408 A18 2.09958 -0.00006 0.00000 -0.00045 -0.00044 2.09914 A19 2.10024 -0.00006 0.00000 -0.00028 -0.00028 2.09996 A20 2.10235 -0.00014 0.00000 -0.00041 -0.00041 2.10194 A21 2.09593 0.00006 0.00000 0.00010 0.00011 2.09604 A22 2.08489 0.00008 0.00000 0.00030 0.00030 2.08518 A23 2.09376 -0.00018 0.00000 -0.00073 -0.00072 2.09304 A24 2.06866 0.00009 0.00000 0.00059 0.00059 2.06924 A25 2.12077 0.00009 0.00000 0.00014 0.00013 2.12090 D1 3.07470 0.00092 0.00000 0.01009 0.01007 3.08477 D2 0.02908 -0.00073 0.00000 -0.01012 -0.01012 0.01896 D3 -0.06643 0.00100 0.00000 0.01361 0.01358 -0.05285 D4 -3.11205 -0.00065 0.00000 -0.00660 -0.00660 -3.11865 D5 -0.01855 0.00029 0.00000 0.00436 0.00435 -0.01420 D6 3.13422 0.00021 0.00000 0.00361 0.00360 3.13782 D7 3.12259 0.00021 0.00000 0.00086 0.00084 3.12343 D8 -0.00784 0.00013 0.00000 0.00010 0.00010 -0.00774 D9 0.81681 -0.00356 0.00000 0.00000 0.00000 0.81681 D10 -2.41792 -0.00196 0.00000 0.01955 0.01954 -2.39837 D11 -0.02019 0.00073 0.00000 0.01017 0.01018 -0.01001 D12 3.12142 0.00061 0.00000 0.00791 0.00792 3.12934 D13 -3.07192 -0.00073 0.00000 -0.00843 -0.00847 -3.08038 D14 0.06970 -0.00085 0.00000 -0.01070 -0.01073 0.05897 D15 2.91941 0.00007 0.00000 0.02540 0.02540 2.94481 D16 -1.29675 0.00017 0.00000 0.02628 0.02628 -1.27047 D17 0.84056 0.00010 0.00000 0.02646 0.02646 0.86702 D18 -0.00103 0.00016 0.00000 0.00142 0.00142 0.00039 D19 -3.13798 -0.00004 0.00000 -0.00061 -0.00061 -3.13859 D20 3.12930 0.00025 0.00000 0.00218 0.00218 3.13148 D21 -0.00764 0.00004 0.00000 0.00015 0.00014 -0.00750 D22 0.01011 -0.00017 0.00000 -0.00140 -0.00140 0.00872 D23 -3.13658 -0.00023 0.00000 -0.00247 -0.00247 -3.13905 D24 -3.13613 0.00003 0.00000 0.00064 0.00064 -3.13549 D25 0.00036 -0.00003 0.00000 -0.00043 -0.00044 -0.00007 D26 0.00050 -0.00028 0.00000 -0.00441 -0.00441 -0.00391 D27 -3.14111 -0.00015 0.00000 -0.00207 -0.00208 3.13999 D28 -3.13602 -0.00022 0.00000 -0.00334 -0.00334 -3.13936 D29 0.00555 -0.00009 0.00000 -0.00101 -0.00101 0.00454 Item Value Threshold Converged? Maximum Force 0.000980 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.055497 0.001800 NO RMS Displacement 0.014044 0.001200 NO Predicted change in Energy=-2.466603D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033588 -0.310184 -0.071327 2 6 0 0.018878 -0.257530 1.326477 3 8 0 1.166168 -0.501269 2.042630 4 6 0 2.354861 0.142091 1.598435 5 6 0 -1.253039 -0.117021 -0.723383 6 6 0 -2.421269 0.110915 0.005090 7 6 0 -2.363813 0.145557 1.400703 8 6 0 -1.150428 -0.035134 2.061957 9 1 0 -1.085262 -0.010156 3.145357 10 1 0 -3.267346 0.319905 1.979224 11 1 0 -3.367095 0.257620 -0.508612 12 1 0 -1.287445 -0.155442 -1.809206 13 1 0 0.866615 -0.503581 -0.646259 14 1 0 3.092620 -0.002867 2.391027 15 1 0 2.745750 -0.298848 0.671723 16 1 0 2.190635 1.215944 1.441944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399779 0.000000 3 O 2.438184 1.374248 0.000000 4 C 2.949126 2.385471 1.422748 0.000000 5 C 1.396263 2.416494 3.694731 4.298246 0.000000 6 C 2.425734 2.799310 4.170857 5.034992 1.395489 7 C 2.793657 2.417686 3.645712 4.722816 2.411329 8 C 2.423610 1.399166 2.363106 3.540241 2.788432 9 H 3.397513 2.142112 2.554630 3.774995 3.873851 10 H 3.880588 3.399820 4.509367 5.637892 3.398885 11 H 3.409676 3.885582 5.256922 6.098670 2.157711 12 H 2.148564 3.398443 4.580006 4.996693 1.087048 13 H 1.085502 2.161224 2.705525 2.769553 2.155994 14 H 3.991341 3.262822 2.020149 1.092476 5.347648 15 H 2.876973 2.804682 2.101295 1.098188 4.239068 16 H 3.092931 2.626973 2.087864 1.097553 4.280692 6 7 8 9 10 6 C 0.000000 7 C 1.397225 0.000000 8 C 2.422204 1.393632 0.000000 9 H 3.414799 2.168585 1.085646 0.000000 10 H 2.157945 1.086948 2.148078 2.496056 0.000000 11 H 1.086278 2.159773 3.406926 4.316244 2.490614 12 H 2.155963 3.398924 3.875455 4.960816 4.300950 13 H 3.407644 3.879058 3.409155 4.292976 4.965976 14 H 6.009045 5.547561 4.255911 4.245440 6.381452 15 H 5.225935 5.180400 4.145178 4.569340 6.184637 16 H 4.955330 4.678720 3.621092 3.890558 5.557077 11 12 13 14 15 11 H 0.000000 12 H 2.487390 0.000000 13 H 4.303797 2.472574 0.000000 14 H 7.085456 6.070438 3.798805 0.000000 15 H 6.250578 4.737324 2.304375 1.778744 0.000000 16 H 5.967530 4.954565 3.011708 1.788809 1.787733 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9537492 1.5461570 1.2174376 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7604101469 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.76D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.001592 -0.006568 0.000607 Rot= 1.000000 0.000416 0.000097 0.000295 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.767903386 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000571773 0.002276474 -0.000071556 2 6 -0.000756844 -0.004337158 -0.000529475 3 8 -0.000334172 0.003727653 0.001885739 4 6 0.000403891 -0.001659600 -0.001283500 5 6 0.000029815 -0.000004648 0.000008556 6 6 -0.000000840 0.000002841 -0.000005783 7 6 0.000015584 0.000013161 0.000030629 8 6 0.000005989 -0.000004427 -0.000007915 9 1 -0.000000494 -0.000005450 0.000008750 10 1 -0.000000469 -0.000000165 -0.000000841 11 1 -0.000002478 -0.000012468 0.000003572 12 1 0.000001376 0.000011605 0.000003526 13 1 0.000030916 -0.000012142 0.000000859 14 1 0.000019400 0.000000398 -0.000015820 15 1 0.000009776 0.000009413 -0.000018134 16 1 0.000006777 -0.000005486 -0.000008608 ------------------------------------------------------------------- Cartesian Forces: Max 0.004337158 RMS 0.000992804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003083196 RMS 0.000480078 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 14 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.60D-05 DEPred=-2.47D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 5.77D-02 DXNew= 5.0454D-01 1.7307D-01 Trust test= 1.05D+00 RLast= 5.77D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00376 0.01669 0.02057 0.02122 0.02156 Eigenvalues --- 0.02192 0.02280 0.02334 0.02672 0.02866 Eigenvalues --- 0.10425 0.10787 0.14261 0.15598 0.15928 Eigenvalues --- 0.15998 0.16031 0.16623 0.17874 0.18461 Eigenvalues --- 0.20956 0.21839 0.22344 0.25463 0.29152 Eigenvalues --- 0.33868 0.34026 0.34811 0.35141 0.35171 Eigenvalues --- 0.35259 0.35281 0.35603 0.40744 0.41998 Eigenvalues --- 0.42893 0.45352 0.46108 0.46813 0.47215 Eigenvalues --- 0.515971000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.42410923D-07 EMin= 3.75961549D-03 Quartic linear search produced a step of 0.05610. Iteration 1 RMS(Cart)= 0.00105197 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000082 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64520 -0.00008 -0.00002 -0.00010 -0.00012 2.64508 R2 2.63855 -0.00003 -0.00003 -0.00005 -0.00007 2.63848 R3 2.05130 0.00003 0.00001 0.00004 0.00005 2.05135 R4 2.59695 0.00001 0.00011 0.00009 0.00019 2.59715 R5 2.64404 -0.00003 -0.00006 -0.00005 -0.00011 2.64393 R6 2.68860 0.00003 0.00002 0.00006 0.00008 2.68869 R7 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R8 2.07527 0.00002 -0.00002 0.00004 0.00002 2.07529 R9 2.07407 -0.00001 0.00000 -0.00002 -0.00001 2.07406 R10 2.63709 0.00004 0.00005 0.00002 0.00007 2.63716 R11 2.05422 0.00000 0.00000 -0.00001 -0.00001 2.05421 R12 2.64037 0.00003 -0.00001 0.00002 0.00001 2.64038 R13 2.05277 0.00000 0.00000 0.00000 0.00000 2.05277 R14 2.63358 -0.00003 0.00005 -0.00007 -0.00002 2.63356 R15 2.05403 0.00000 0.00000 0.00000 0.00000 2.05403 R16 2.05157 0.00001 0.00000 0.00002 0.00002 2.05159 A1 2.08733 -0.00006 -0.00002 -0.00011 -0.00013 2.08720 A2 2.09962 0.00001 -0.00004 -0.00001 -0.00004 2.09958 A3 2.09622 0.00005 0.00006 0.00012 0.00018 2.09640 A4 2.14719 -0.00009 -0.00017 -0.00007 -0.00025 2.14694 A5 2.09390 0.00012 0.00009 0.00018 0.00026 2.09416 A6 2.03975 0.00003 0.00017 -0.00013 0.00004 2.03979 A7 2.04273 -0.00015 -0.00014 -0.00035 -0.00049 2.04223 A8 1.85220 0.00003 -0.00001 0.00014 0.00013 1.85233 A9 1.95982 0.00000 0.00008 0.00006 0.00013 1.95995 A10 1.94114 0.00001 -0.00004 0.00007 0.00002 1.94116 A11 1.89502 -0.00002 0.00001 -0.00016 -0.00015 1.89487 A12 1.91167 0.00000 -0.00003 0.00003 0.00001 1.91168 A13 1.90264 -0.00002 -0.00001 -0.00013 -0.00014 1.90250 A14 2.10592 -0.00001 -0.00003 0.00000 -0.00003 2.10589 A15 2.08200 0.00000 0.00003 0.00003 0.00006 2.08206 A16 2.09521 0.00000 0.00000 -0.00003 -0.00003 2.09519 A17 2.08408 0.00002 0.00004 0.00004 0.00008 2.08416 A18 2.09914 -0.00001 -0.00002 0.00001 -0.00002 2.09912 A19 2.09996 -0.00001 -0.00002 -0.00005 -0.00006 2.09990 A20 2.10194 -0.00002 -0.00002 -0.00003 -0.00006 2.10189 A21 2.09604 0.00001 0.00001 0.00000 0.00000 2.09604 A22 2.08518 0.00001 0.00002 0.00004 0.00005 2.08524 A23 2.09304 -0.00005 -0.00004 -0.00008 -0.00012 2.09292 A24 2.06924 0.00003 0.00003 0.00004 0.00008 2.06932 A25 2.12090 0.00003 0.00001 0.00003 0.00004 2.12094 D1 3.08477 0.00055 0.00056 0.00026 0.00082 3.08559 D2 0.01896 -0.00044 -0.00057 0.00062 0.00006 0.01902 D3 -0.05285 0.00060 0.00076 0.00005 0.00081 -0.05204 D4 -3.11865 -0.00039 -0.00037 0.00041 0.00004 -3.11861 D5 -0.01420 0.00018 0.00024 -0.00026 -0.00002 -0.01421 D6 3.13782 0.00011 0.00020 -0.00045 -0.00025 3.13757 D7 3.12343 0.00013 0.00005 -0.00005 0.00000 3.12343 D8 -0.00774 0.00006 0.00001 -0.00024 -0.00024 -0.00798 D9 0.81681 -0.00308 0.00000 0.00000 0.00000 0.81681 D10 -2.39837 -0.00212 0.00110 -0.00034 0.00075 -2.39762 D11 -0.01001 0.00044 0.00057 -0.00066 -0.00009 -0.01010 D12 3.12934 0.00038 0.00044 -0.00039 0.00006 3.12940 D13 -3.08038 -0.00049 -0.00047 -0.00032 -0.00080 -3.08118 D14 0.05897 -0.00055 -0.00060 -0.00005 -0.00065 0.05832 D15 2.94481 0.00002 0.00142 0.00059 0.00202 2.94682 D16 -1.27047 0.00002 0.00147 0.00051 0.00199 -1.26848 D17 0.86702 0.00000 0.00148 0.00043 0.00192 0.86894 D18 0.00039 0.00009 0.00008 -0.00007 0.00001 0.00040 D19 -3.13859 -0.00003 -0.00003 0.00015 0.00011 -3.13848 D20 3.13148 0.00016 0.00012 0.00013 0.00025 3.13173 D21 -0.00750 0.00004 0.00001 0.00034 0.00035 -0.00715 D22 0.00872 -0.00010 -0.00008 0.00003 -0.00004 0.00867 D23 -3.13905 -0.00015 -0.00014 0.00010 -0.00004 -3.13909 D24 -3.13549 0.00002 0.00004 -0.00018 -0.00014 -3.13563 D25 -0.00007 -0.00003 -0.00002 -0.00012 -0.00014 -0.00021 D26 -0.00391 -0.00017 -0.00025 0.00033 0.00008 -0.00383 D27 3.13999 -0.00011 -0.00012 0.00005 -0.00007 3.13992 D28 -3.13936 -0.00012 -0.00019 0.00026 0.00008 -3.13928 D29 0.00454 -0.00005 -0.00006 -0.00002 -0.00007 0.00446 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.003699 0.001800 NO RMS Displacement 0.001052 0.001200 YES Predicted change in Energy=-1.501550D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033379 -0.311025 -0.071039 2 6 0 0.018709 -0.258268 1.326714 3 8 0 1.166165 -0.501609 2.042933 4 6 0 2.354307 0.142501 1.598213 5 6 0 -1.252609 -0.117358 -0.723277 6 6 0 -2.420860 0.111143 0.005058 7 6 0 -2.363668 0.145861 1.400683 8 6 0 -1.150475 -0.035374 2.062119 9 1 0 -1.085401 -0.010301 3.145533 10 1 0 -3.267231 0.320684 1.979012 11 1 0 -3.366565 0.258142 -0.508783 12 1 0 -1.286888 -0.155590 -1.809104 13 1 0 0.866951 -0.504872 -0.645672 14 1 0 3.093186 -0.003619 2.389549 15 1 0 2.744144 -0.296890 0.670314 16 1 0 2.189856 1.216575 1.443527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399717 0.000000 3 O 2.438054 1.374351 0.000000 4 C 2.948412 2.385235 1.422791 0.000000 5 C 1.396225 2.416312 3.694595 4.297288 0.000000 6 C 2.425713 2.799060 4.170749 5.034019 1.395527 7 C 2.793735 2.417543 3.645740 4.722109 2.411418 8 C 2.423686 1.399105 2.363168 3.539823 2.788473 9 H 3.397576 2.142114 2.554732 3.774803 3.873901 10 H 3.880665 3.399718 4.509462 5.637237 3.398962 11 H 3.409648 3.885332 5.256816 6.097637 2.157734 12 H 2.148561 3.398305 4.579889 4.995695 1.087041 13 H 1.085529 2.161164 2.705206 2.768816 2.156090 14 H 3.990538 3.262954 2.020284 1.092476 5.346826 15 H 2.874794 2.803631 2.101432 1.098197 4.236551 16 H 3.093581 2.627296 2.087914 1.097546 4.280768 6 7 8 9 10 6 C 0.000000 7 C 1.397228 0.000000 8 C 2.422158 1.393622 0.000000 9 H 3.414789 2.168607 1.085656 0.000000 10 H 2.157950 1.086947 2.148101 2.496138 0.000000 11 H 1.086277 2.159738 3.406867 4.316225 2.490563 12 H 2.155974 3.398979 3.875491 4.960860 4.300979 13 H 3.407730 3.879164 3.409189 4.292961 4.966081 14 H 6.008633 5.547743 4.256392 4.246427 6.381897 15 H 5.223632 5.178727 4.144101 4.568836 6.183099 16 H 4.954783 4.677910 3.620475 3.889647 5.556002 11 12 13 14 15 11 H 0.000000 12 H 2.487381 0.000000 13 H 4.303903 2.472770 0.000000 14 H 7.085000 6.069335 3.797360 0.000000 15 H 6.248127 4.734627 2.301941 1.778653 0.000000 16 H 5.966902 4.954815 3.013007 1.788809 1.787644 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9525940 1.5465077 1.2176880 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7699311259 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.76D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000140 -0.000439 0.000164 Rot= 1.000000 0.000038 0.000018 0.000018 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.767903541 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000558023 0.002262666 -0.000094689 2 6 -0.000638985 -0.004299731 -0.000457025 3 8 -0.000327773 0.003724597 0.001827427 4 6 0.000431974 -0.001676302 -0.001270188 5 6 -0.000013275 0.000003090 0.000005115 6 6 0.000002451 -0.000002734 -0.000016678 7 6 0.000005956 -0.000003703 0.000013047 8 6 -0.000017764 0.000000476 0.000002600 9 1 0.000003462 -0.000001872 -0.000000728 10 1 -0.000000774 -0.000002477 -0.000000988 11 1 0.000000193 -0.000003718 -0.000000729 12 1 -0.000001317 -0.000000595 -0.000000964 13 1 -0.000000178 -0.000001341 0.000001528 14 1 0.000001972 -0.000000470 -0.000000740 15 1 0.000000818 0.000001228 -0.000004336 16 1 -0.000004782 0.000000888 -0.000002651 ------------------------------------------------------------------- Cartesian Forces: Max 0.004299731 RMS 0.000983992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003054171 RMS 0.000474832 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 14 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.56D-07 DEPred=-1.50D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 3.96D-03 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00380 0.01656 0.02055 0.02123 0.02155 Eigenvalues --- 0.02193 0.02285 0.02332 0.02732 0.02915 Eigenvalues --- 0.10425 0.10723 0.14186 0.15589 0.15933 Eigenvalues --- 0.15996 0.16029 0.16706 0.17804 0.18472 Eigenvalues --- 0.21100 0.21846 0.22318 0.25561 0.27395 Eigenvalues --- 0.33851 0.34004 0.34811 0.35143 0.35171 Eigenvalues --- 0.35259 0.35284 0.35583 0.40730 0.41996 Eigenvalues --- 0.43072 0.45329 0.46176 0.46726 0.46848 Eigenvalues --- 0.513081000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.01746836D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05623 -0.05623 Iteration 1 RMS(Cart)= 0.00007826 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64508 -0.00002 -0.00001 -0.00001 -0.00002 2.64506 R2 2.63848 0.00001 0.00000 0.00002 0.00002 2.63850 R3 2.05135 0.00000 0.00000 -0.00001 -0.00001 2.05135 R4 2.59715 0.00001 0.00001 0.00003 0.00004 2.59719 R5 2.64393 0.00000 -0.00001 0.00003 0.00002 2.64394 R6 2.68869 0.00000 0.00000 -0.00001 -0.00001 2.68868 R7 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R8 2.07529 0.00000 0.00000 0.00001 0.00001 2.07530 R9 2.07406 0.00000 0.00000 0.00000 0.00000 2.07406 R10 2.63716 0.00000 0.00000 -0.00002 -0.00002 2.63715 R11 2.05421 0.00000 0.00000 0.00000 0.00000 2.05421 R12 2.64038 0.00002 0.00000 0.00002 0.00002 2.64040 R13 2.05277 0.00000 0.00000 0.00000 0.00000 2.05277 R14 2.63356 0.00000 0.00000 0.00000 -0.00001 2.63356 R15 2.05403 0.00000 0.00000 0.00000 0.00000 2.05403 R16 2.05159 0.00000 0.00000 0.00000 0.00000 2.05159 A1 2.08720 -0.00003 -0.00001 0.00000 -0.00001 2.08719 A2 2.09958 0.00001 0.00000 0.00000 0.00000 2.09958 A3 2.09640 0.00002 0.00001 0.00000 0.00001 2.09641 A4 2.14694 -0.00001 -0.00001 0.00001 -0.00001 2.14694 A5 2.09416 0.00006 0.00001 -0.00001 0.00000 2.09416 A6 2.03979 0.00001 0.00000 0.00000 0.00000 2.03979 A7 2.04223 -0.00003 -0.00003 -0.00006 -0.00009 2.04214 A8 1.85233 0.00000 0.00001 0.00001 0.00001 1.85235 A9 1.95995 0.00000 0.00001 -0.00001 0.00000 1.95995 A10 1.94116 0.00000 0.00000 -0.00002 -0.00002 1.94114 A11 1.89487 0.00000 -0.00001 0.00000 -0.00001 1.89485 A12 1.91168 0.00001 0.00000 0.00004 0.00004 1.91172 A13 1.90250 0.00000 -0.00001 -0.00001 -0.00001 1.90248 A14 2.10589 0.00000 0.00000 0.00001 0.00001 2.10591 A15 2.08206 0.00000 0.00000 0.00000 0.00001 2.08207 A16 2.09519 0.00000 0.00000 -0.00002 -0.00002 2.09517 A17 2.08416 0.00001 0.00000 -0.00001 -0.00001 2.08415 A18 2.09912 -0.00001 0.00000 0.00000 0.00000 2.09912 A19 2.09990 0.00000 0.00000 0.00001 0.00001 2.09991 A20 2.10189 0.00000 0.00000 0.00000 0.00000 2.10189 A21 2.09604 0.00000 0.00000 -0.00001 -0.00001 2.09604 A22 2.08524 0.00000 0.00000 0.00001 0.00001 2.08525 A23 2.09292 -0.00003 -0.00001 0.00001 0.00000 2.09292 A24 2.06932 0.00001 0.00000 -0.00003 -0.00002 2.06930 A25 2.12094 0.00002 0.00000 0.00002 0.00002 2.12097 D1 3.08559 0.00052 0.00005 -0.00006 -0.00002 3.08558 D2 0.01902 -0.00044 0.00000 0.00001 0.00001 0.01903 D3 -0.05204 0.00058 0.00005 0.00001 0.00005 -0.05199 D4 -3.11861 -0.00039 0.00000 0.00008 0.00008 -3.11853 D5 -0.01421 0.00018 0.00000 -0.00001 -0.00001 -0.01423 D6 3.13757 0.00012 -0.00001 0.00003 0.00001 3.13758 D7 3.12343 0.00012 0.00000 -0.00008 -0.00008 3.12334 D8 -0.00798 0.00006 -0.00001 -0.00004 -0.00005 -0.00803 D9 0.81681 -0.00305 0.00000 0.00000 0.00000 0.81681 D10 -2.39762 -0.00211 0.00004 -0.00007 -0.00003 -2.39765 D11 -0.01010 0.00044 0.00000 0.00000 0.00000 -0.01010 D12 3.12940 0.00037 0.00000 -0.00002 -0.00002 3.12938 D13 -3.08118 -0.00047 -0.00004 0.00007 0.00002 -3.08115 D14 0.05832 -0.00053 -0.00004 0.00004 0.00001 0.05833 D15 2.94682 0.00000 0.00011 0.00005 0.00016 2.94698 D16 -1.26848 0.00000 0.00011 0.00004 0.00015 -1.26833 D17 0.86894 0.00000 0.00011 0.00001 0.00011 0.86905 D18 0.00040 0.00009 0.00000 0.00001 0.00001 0.00041 D19 -3.13848 -0.00003 0.00001 0.00003 0.00003 -3.13844 D20 3.13173 0.00015 0.00001 -0.00004 -0.00002 3.13171 D21 -0.00715 0.00003 0.00002 -0.00002 0.00000 -0.00715 D22 0.00867 -0.00009 0.00000 0.00001 0.00000 0.00868 D23 -3.13909 -0.00014 0.00000 0.00001 0.00000 -3.13909 D24 -3.13563 0.00003 -0.00001 -0.00001 -0.00002 -3.13566 D25 -0.00021 -0.00003 -0.00001 -0.00001 -0.00002 -0.00024 D26 -0.00383 -0.00017 0.00000 -0.00001 -0.00001 -0.00383 D27 3.13992 -0.00010 0.00000 0.00001 0.00001 3.13993 D28 -3.13928 -0.00012 0.00000 -0.00001 -0.00001 -3.13929 D29 0.00446 -0.00005 0.00000 0.00001 0.00001 0.00447 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000299 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-7.002440D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3997 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3962 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0855 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3744 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3991 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4228 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0925 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0982 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0975 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3955 -DE/DX = 0.0 ! ! R11 R(5,12) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3972 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0863 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3936 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0857 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.5877 -DE/DX = 0.0 ! ! A2 A(2,1,13) 120.2969 -DE/DX = 0.0 ! ! A3 A(5,1,13) 120.115 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.0109 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9864 -DE/DX = 0.0001 ! ! A6 A(3,2,8) 116.8714 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.0114 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.1309 -DE/DX = 0.0 ! ! A9 A(3,4,15) 112.2968 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.2203 -DE/DX = 0.0 ! ! A11 A(14,4,15) 108.5678 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.5311 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.005 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.6588 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.2933 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0453 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.4136 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.2708 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.3154 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.4293 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0945 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.4753 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.9154 -DE/DX = 0.0 ! ! A24 A(2,8,9) 118.5633 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.5212 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 176.7915 -DE/DX = 0.0005 ! ! D2 D(5,1,2,8) 1.0898 -DE/DX = -0.0004 ! ! D3 D(13,1,2,3) -2.9816 -DE/DX = 0.0006 ! ! D4 D(13,1,2,8) -178.6833 -DE/DX = -0.0004 ! ! D5 D(2,1,5,6) -0.8143 -DE/DX = 0.0002 ! ! D6 D(2,1,5,12) 179.7695 -DE/DX = 0.0001 ! ! D7 D(13,1,5,6) 178.9592 -DE/DX = 0.0001 ! ! D8 D(13,1,5,12) -0.457 -DE/DX = 0.0001 ! ! D9 D(1,2,3,4) 46.8 -DE/DX = -0.0031 ! ! D10 D(8,2,3,4) -137.3734 -DE/DX = -0.0021 ! ! D11 D(1,2,8,7) -0.5788 -DE/DX = 0.0004 ! ! D12 D(1,2,8,9) 179.3014 -DE/DX = 0.0004 ! ! D13 D(3,2,8,7) -176.5385 -DE/DX = -0.0005 ! ! D14 D(3,2,8,9) 3.3417 -DE/DX = -0.0005 ! ! D15 D(2,3,4,14) 168.8405 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -72.6788 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 49.7866 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) 0.0231 -DE/DX = 0.0001 ! ! D19 D(1,5,6,11) -179.8215 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.4349 -DE/DX = 0.0001 ! ! D21 D(12,5,6,11) -0.4097 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.4969 -DE/DX = -0.0001 ! ! D23 D(5,6,7,10) -179.8568 -DE/DX = -0.0001 ! ! D24 D(11,6,7,8) -179.6586 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.0122 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) -0.2192 -DE/DX = -0.0002 ! ! D27 D(6,7,8,9) 179.9043 -DE/DX = -0.0001 ! ! D28 D(10,7,8,2) -179.8678 -DE/DX = -0.0001 ! ! D29 D(10,7,8,9) 0.2557 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01500455 RMS(Int)= 0.00480426 Iteration 2 RMS(Cart)= 0.00020917 RMS(Int)= 0.00480196 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00480196 Iteration 1 RMS(Cart)= 0.00616056 RMS(Int)= 0.00196330 Iteration 2 RMS(Cart)= 0.00252309 RMS(Int)= 0.00218765 Iteration 3 RMS(Cart)= 0.00103207 RMS(Int)= 0.00238811 Iteration 4 RMS(Cart)= 0.00042198 RMS(Int)= 0.00248348 Iteration 5 RMS(Cart)= 0.00017250 RMS(Int)= 0.00252439 Iteration 6 RMS(Cart)= 0.00007051 RMS(Int)= 0.00254142 Iteration 7 RMS(Cart)= 0.00002882 RMS(Int)= 0.00254843 Iteration 8 RMS(Cart)= 0.00001178 RMS(Int)= 0.00255130 Iteration 9 RMS(Cart)= 0.00000482 RMS(Int)= 0.00255247 Iteration 10 RMS(Cart)= 0.00000197 RMS(Int)= 0.00255296 Iteration 11 RMS(Cart)= 0.00000080 RMS(Int)= 0.00255315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039630 -0.328687 -0.083700 2 6 0 0.023837 -0.263632 1.313233 3 8 0 1.171042 -0.524621 2.023677 4 6 0 2.353588 0.151195 1.612173 5 6 0 -1.261336 -0.128187 -0.729241 6 6 0 -2.422668 0.115068 0.005035 7 6 0 -2.356173 0.155572 1.399935 8 6 0 -1.140243 -0.032294 2.054447 9 1 0 -1.068748 -0.004777 3.137398 10 1 0 -3.254766 0.339135 1.983285 11 1 0 -3.370513 0.266709 -0.503488 12 1 0 -1.303241 -0.173938 -1.814515 13 1 0 0.854515 -0.536456 -0.663114 14 1 0 3.090943 -0.020490 2.399819 15 1 0 2.752045 -0.243678 0.667970 16 1 0 2.177590 1.229080 1.502866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399886 0.000000 3 O 2.438269 1.374382 0.000000 4 C 2.972165 2.385201 1.422841 0.000000 5 C 1.396241 2.416964 3.694886 4.316010 0.000000 6 C 2.425626 2.800032 4.171195 5.039525 1.395359 7 C 2.793215 2.418201 3.645951 4.714542 2.410929 8 C 2.422988 1.399284 2.363339 3.526489 2.787971 9 H 3.396980 2.142037 2.554852 3.750069 3.873399 10 H 3.880143 3.400226 4.509488 5.623760 3.398522 11 H 3.409619 3.886303 5.257232 6.103662 2.157669 12 H 2.148577 3.398822 4.580041 5.021981 1.087046 13 H 1.085534 2.161113 2.705398 2.810162 2.155894 14 H 4.007909 3.262963 2.020310 1.092499 5.361431 15 H 2.892349 2.803548 2.101534 1.098277 4.251207 16 H 3.140047 2.627318 2.088025 1.097615 4.318644 6 7 8 9 10 6 C 0.000000 7 C 1.397071 0.000000 8 C 2.422069 1.393616 0.000000 9 H 3.414551 2.168398 1.085656 0.000000 10 H 2.157792 1.086951 2.148076 2.495782 0.000000 11 H 1.086279 2.159690 3.406838 4.316002 2.490519 12 H 2.155784 3.398520 3.874984 4.960347 4.300579 13 H 3.407467 3.878607 3.408574 4.292495 4.965509 14 H 6.012759 5.540924 4.245274 4.224606 6.369525 15 H 5.229325 5.175816 4.137259 4.555613 6.176690 16 H 4.964563 4.660259 3.592119 3.838333 5.525694 11 12 13 14 15 11 H 0.000000 12 H 2.487282 0.000000 13 H 4.303651 2.472459 0.000000 14 H 7.089576 6.090403 3.827452 0.000000 15 H 6.254480 4.755307 2.336263 1.778754 0.000000 16 H 5.977713 5.008958 3.091781 1.788901 1.787755 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9527969 1.5422543 1.2180676 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6719546724 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.77D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000523 -0.008128 -0.009371 Rot= 1.000000 0.000135 -0.000466 0.000778 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.767570220 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000947083 0.002726660 -0.000039734 2 6 -0.002116995 -0.005721026 -0.000364173 3 8 0.000179630 0.003729471 0.001947137 4 6 0.000440389 -0.001447128 -0.001492457 5 6 0.000268284 0.000033692 -0.000146108 6 6 -0.000061592 -0.000046725 0.000166007 7 6 -0.000216686 0.000122717 0.000037029 8 6 0.000352455 0.000629026 -0.000095532 9 1 -0.000004780 -0.000007858 0.000014057 10 1 -0.000020126 -0.000032212 -0.000002435 11 1 -0.000003808 -0.000002142 0.000000330 12 1 0.000007527 -0.000021814 -0.000000847 13 1 0.000222489 -0.000035843 0.000057928 14 1 0.000053461 0.000039092 -0.000026491 15 1 -0.000091549 0.000060381 -0.000106086 16 1 0.000044217 -0.000026294 0.000051375 ------------------------------------------------------------------- Cartesian Forces: Max 0.005721026 RMS 0.001196664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003226754 RMS 0.000558502 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 15 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00380 0.01657 0.02055 0.02123 0.02155 Eigenvalues --- 0.02193 0.02285 0.02333 0.02732 0.02916 Eigenvalues --- 0.10425 0.10724 0.14186 0.15589 0.15933 Eigenvalues --- 0.15996 0.16029 0.16707 0.17803 0.18472 Eigenvalues --- 0.21092 0.21839 0.22307 0.25539 0.27390 Eigenvalues --- 0.33851 0.34004 0.34811 0.35143 0.35171 Eigenvalues --- 0.35259 0.35284 0.35583 0.40728 0.41993 Eigenvalues --- 0.43073 0.45329 0.46174 0.46726 0.46848 Eigenvalues --- 0.513061000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.49105918D-05 EMin= 3.79579932D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01547772 RMS(Int)= 0.00020547 Iteration 2 RMS(Cart)= 0.00023107 RMS(Int)= 0.00001503 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001503 Iteration 1 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64540 -0.00033 0.00000 -0.00058 -0.00058 2.64482 R2 2.63851 -0.00012 0.00000 -0.00029 -0.00029 2.63822 R3 2.05136 0.00016 0.00000 0.00012 0.00012 2.05148 R4 2.59721 0.00027 0.00000 0.00244 0.00244 2.59964 R5 2.64426 -0.00018 0.00000 -0.00092 -0.00092 2.64335 R6 2.68878 0.00017 0.00000 0.00038 0.00038 2.68916 R7 2.06452 0.00001 0.00000 0.00001 0.00001 2.06453 R8 2.07544 0.00004 0.00000 -0.00014 -0.00014 2.07530 R9 2.07419 -0.00004 0.00000 0.00004 0.00004 2.07423 R10 2.63685 0.00031 0.00000 0.00071 0.00071 2.63755 R11 2.05422 0.00000 0.00000 0.00001 0.00001 2.05423 R12 2.64008 0.00011 0.00000 0.00000 0.00000 2.64008 R13 2.05277 0.00000 0.00000 0.00003 0.00003 2.05280 R14 2.63355 0.00013 0.00000 0.00075 0.00075 2.63430 R15 2.05404 0.00001 0.00000 -0.00002 -0.00002 2.05402 R16 2.05159 0.00001 0.00000 -0.00001 -0.00001 2.05158 A1 2.08790 -0.00013 0.00000 -0.00051 -0.00051 2.08739 A2 2.09923 -0.00011 0.00000 -0.00086 -0.00086 2.09837 A3 2.09605 0.00024 0.00000 0.00136 0.00135 2.09740 A4 2.14700 -0.00109 0.00000 -0.00354 -0.00360 2.14340 A5 2.09273 0.00046 0.00000 0.00172 0.00168 2.09441 A6 2.03978 0.00075 0.00000 0.00337 0.00331 2.04309 A7 2.04209 -0.00097 0.00000 -0.00416 -0.00416 2.03793 A8 1.85229 0.00014 0.00000 0.00010 0.00010 1.85238 A9 1.95994 -0.00007 0.00000 0.00089 0.00089 1.96083 A10 1.94118 0.00000 0.00000 -0.00086 -0.00086 1.94032 A11 1.89489 0.00005 0.00000 0.00024 0.00024 1.89513 A12 1.91170 -0.00006 0.00000 0.00010 0.00010 1.91180 A13 1.90248 -0.00004 0.00000 -0.00043 -0.00043 1.90205 A14 2.10596 -0.00010 0.00000 -0.00047 -0.00047 2.10549 A15 2.08206 0.00004 0.00000 0.00069 0.00069 2.08275 A16 2.09511 0.00007 0.00000 -0.00022 -0.00022 2.09490 A17 2.08386 0.00012 0.00000 0.00070 0.00069 2.08456 A18 2.09926 -0.00006 0.00000 -0.00050 -0.00049 2.09877 A19 2.10005 -0.00006 0.00000 -0.00020 -0.00019 2.09986 A20 2.10196 -0.00015 0.00000 -0.00044 -0.00044 2.10152 A21 2.09601 0.00006 0.00000 0.00001 0.00001 2.09602 A22 2.08520 0.00009 0.00000 0.00043 0.00043 2.08563 A23 2.09365 -0.00019 0.00000 -0.00079 -0.00079 2.09286 A24 2.06894 0.00010 0.00000 0.00043 0.00042 2.06936 A25 2.12060 0.00009 0.00000 0.00036 0.00036 2.12096 D1 3.07478 0.00087 0.00000 0.01051 0.01048 3.08526 D2 0.02812 -0.00068 0.00000 -0.00978 -0.00979 0.01833 D3 -0.06389 0.00094 0.00000 0.01439 0.01436 -0.04953 D4 -3.11055 -0.00062 0.00000 -0.00591 -0.00591 -3.11646 D5 -0.01793 0.00027 0.00000 0.00407 0.00406 -0.01386 D6 3.13516 0.00019 0.00000 0.00347 0.00347 3.13863 D7 3.12074 0.00020 0.00000 0.00020 0.00019 3.12093 D8 -0.00936 0.00012 0.00000 -0.00040 -0.00041 -0.00976 D9 0.87964 -0.00323 0.00000 0.00000 0.00000 0.87965 D10 -2.35419 -0.00173 0.00000 0.01965 0.01964 -2.33455 D11 -0.01912 0.00068 0.00000 0.00998 0.00999 -0.00913 D12 3.12170 0.00056 0.00000 0.00744 0.00746 3.12915 D13 -3.07149 -0.00068 0.00000 -0.00873 -0.00877 -3.08026 D14 0.06933 -0.00080 0.00000 -0.01127 -0.01130 0.05803 D15 2.94698 0.00009 0.00000 0.02822 0.02822 2.97520 D16 -1.26833 0.00020 0.00000 0.02906 0.02906 -1.23927 D17 0.86908 0.00009 0.00000 0.02851 0.02851 0.89759 D18 -0.00138 0.00016 0.00000 0.00151 0.00151 0.00013 D19 -3.13781 -0.00004 0.00000 -0.00009 -0.00008 -3.13789 D20 3.12863 0.00024 0.00000 0.00212 0.00211 3.13074 D21 -0.00780 0.00004 0.00000 0.00052 0.00052 -0.00728 D22 0.01056 -0.00016 0.00000 -0.00134 -0.00134 0.00922 D23 -3.13612 -0.00021 0.00000 -0.00227 -0.00227 -3.13839 D24 -3.13620 0.00003 0.00000 0.00025 0.00025 -3.13595 D25 0.00030 -0.00002 0.00000 -0.00067 -0.00067 -0.00037 D26 -0.00031 -0.00026 0.00000 -0.00441 -0.00441 -0.00472 D27 -3.14110 -0.00013 0.00000 -0.00179 -0.00181 3.14028 D28 -3.13684 -0.00021 0.00000 -0.00349 -0.00349 -3.14033 D29 0.00555 -0.00009 0.00000 -0.00088 -0.00088 0.00466 Item Value Threshold Converged? Maximum Force 0.001090 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.060432 0.001800 NO RMS Displacement 0.015495 0.001200 NO Predicted change in Energy=-2.758221D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037470 -0.338746 -0.080711 2 6 0 0.022233 -0.277136 1.316238 3 8 0 1.173229 -0.532513 2.025083 4 6 0 2.347375 0.156306 1.610403 5 6 0 -1.256951 -0.133146 -0.728519 6 6 0 -2.418336 0.116528 0.004229 7 6 0 -2.354016 0.160154 1.399136 8 6 0 -1.139598 -0.032681 2.055851 9 1 0 -1.068660 -0.001360 3.138730 10 1 0 -3.252444 0.350811 1.980445 11 1 0 -3.364554 0.272210 -0.506139 12 1 0 -1.297836 -0.179228 -1.813824 13 1 0 0.857532 -0.551378 -0.657147 14 1 0 3.098982 -0.034373 2.380007 15 1 0 2.729782 -0.211698 0.648952 16 1 0 2.166973 1.236250 1.533047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399581 0.000000 3 O 2.436741 1.375671 0.000000 4 C 2.965203 2.383419 1.423042 0.000000 5 C 1.396087 2.416211 3.694265 4.306449 0.000000 6 C 2.425492 2.798699 4.171863 5.029252 1.395734 7 C 2.793785 2.417572 3.648706 4.706136 2.411741 8 C 2.423482 1.398799 2.366421 3.520386 2.788653 9 H 3.397350 2.141863 2.558984 3.745655 3.874073 10 H 3.880711 3.399853 4.513184 5.615401 3.399220 11 H 3.409362 3.884993 5.257960 6.092562 2.157721 12 H 2.148871 3.398449 4.579102 5.012531 1.087051 13 H 1.085596 2.160366 2.700810 2.803967 2.156629 14 H 3.998138 3.264494 2.020554 1.092503 5.352275 15 H 2.864652 2.789332 2.102265 1.098204 4.218725 16 H 3.153474 2.633866 2.087617 1.097637 4.325873 6 7 8 9 10 6 C 0.000000 7 C 1.397071 0.000000 8 C 2.422104 1.394012 0.000000 9 H 3.414765 2.168966 1.085652 0.000000 10 H 2.157790 1.086943 2.148690 2.496910 0.000000 11 H 1.086297 2.159587 3.406931 4.316369 2.490351 12 H 2.155993 3.399089 3.875680 4.961043 4.300920 13 H 3.408054 3.879255 3.408509 4.292018 4.966160 14 H 6.008984 5.543928 4.250958 4.236270 6.375628 15 H 5.198704 5.152286 4.121107 4.546581 6.154374 16 H 4.961463 4.649220 3.580073 3.818273 5.509469 11 12 13 14 15 11 H 0.000000 12 H 2.486999 0.000000 13 H 4.304314 2.474269 0.000000 14 H 7.085276 6.077928 3.809947 0.000000 15 H 6.221683 4.721020 2.307942 1.778850 0.000000 16 H 5.973730 5.020958 3.115637 1.788984 1.787438 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9391785 1.5452083 1.2207381 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7343234872 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.76D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.002104 -0.006798 0.001124 Rot= 1.000000 0.000455 0.000145 0.000336 Ang= 0.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.767598989 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000461915 0.001980519 -0.000134659 2 6 -0.000665422 -0.003835552 -0.000271691 3 8 -0.000480763 0.003212704 0.001560606 4 6 0.000465850 -0.001440132 -0.001211721 5 6 0.000069722 -0.000025365 -0.000033891 6 6 0.000013655 -0.000004841 0.000089884 7 6 0.000000143 0.000023925 -0.000031400 8 6 0.000076091 0.000001564 -0.000027411 9 1 -0.000024629 0.000004046 0.000015183 10 1 0.000003917 -0.000004291 0.000008998 11 1 -0.000003903 0.000003077 0.000012956 12 1 0.000025689 -0.000001144 0.000008232 13 1 0.000037935 0.000005684 -0.000016268 14 1 0.000000612 0.000040641 -0.000005440 15 1 -0.000025797 0.000023656 0.000025999 16 1 0.000044984 0.000015509 0.000010622 ------------------------------------------------------------------- Cartesian Forces: Max 0.003835552 RMS 0.000867972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002694494 RMS 0.000420291 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 15 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.88D-05 DEPred=-2.76D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 6.15D-02 DXNew= 5.0454D-01 1.8457D-01 Trust test= 1.04D+00 RLast= 6.15D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00376 0.01656 0.02060 0.02123 0.02154 Eigenvalues --- 0.02194 0.02287 0.02340 0.02662 0.02865 Eigenvalues --- 0.10422 0.10727 0.14185 0.15604 0.15924 Eigenvalues --- 0.15996 0.16030 0.16710 0.17805 0.18473 Eigenvalues --- 0.21003 0.21844 0.22319 0.25366 0.27764 Eigenvalues --- 0.33858 0.34009 0.34812 0.35143 0.35171 Eigenvalues --- 0.35259 0.35286 0.35549 0.40771 0.42000 Eigenvalues --- 0.43039 0.45332 0.46291 0.46694 0.46877 Eigenvalues --- 0.511781000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.14468091D-07 EMin= 3.76341305D-03 Quartic linear search produced a step of 0.04957. Iteration 1 RMS(Cart)= 0.00095824 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000080 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64482 -0.00001 -0.00003 0.00003 0.00000 2.64483 R2 2.63822 -0.00008 -0.00001 -0.00016 -0.00017 2.63805 R3 2.05148 0.00004 0.00001 0.00010 0.00010 2.05158 R4 2.59964 -0.00014 0.00012 -0.00038 -0.00026 2.59938 R5 2.64335 -0.00008 -0.00005 -0.00013 -0.00017 2.64318 R6 2.68916 0.00008 0.00002 0.00016 0.00018 2.68934 R7 2.06453 -0.00001 0.00000 -0.00004 -0.00004 2.06450 R8 2.07530 -0.00004 -0.00001 -0.00014 -0.00014 2.07516 R9 2.07423 0.00000 0.00000 0.00003 0.00003 2.07426 R10 2.63755 0.00007 0.00004 0.00009 0.00012 2.63768 R11 2.05423 -0.00001 0.00000 -0.00003 -0.00003 2.05420 R12 2.64008 -0.00003 0.00000 -0.00008 -0.00009 2.64000 R13 2.05280 0.00000 0.00000 -0.00001 0.00000 2.05280 R14 2.63430 -0.00004 0.00004 -0.00011 -0.00007 2.63423 R15 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R16 2.05158 0.00001 0.00000 0.00004 0.00004 2.05162 A1 2.08739 -0.00005 -0.00003 -0.00005 -0.00007 2.08732 A2 2.09837 0.00002 -0.00004 0.00004 0.00000 2.09837 A3 2.09740 0.00003 0.00007 0.00001 0.00007 2.09748 A4 2.14340 -0.00008 -0.00018 -0.00010 -0.00028 2.14312 A5 2.09441 0.00012 0.00008 0.00016 0.00024 2.09466 A6 2.04309 0.00001 0.00016 -0.00005 0.00011 2.04320 A7 2.03793 0.00006 -0.00021 0.00040 0.00020 2.03813 A8 1.85238 0.00002 0.00000 0.00008 0.00008 1.85246 A9 1.96083 -0.00001 0.00004 -0.00004 0.00000 1.96084 A10 1.94032 0.00005 -0.00004 0.00029 0.00025 1.94057 A11 1.89513 0.00001 0.00001 0.00009 0.00011 1.89524 A12 1.91180 -0.00005 0.00000 -0.00037 -0.00036 1.91144 A13 1.90205 -0.00002 -0.00002 -0.00006 -0.00009 1.90196 A14 2.10549 -0.00004 -0.00002 -0.00013 -0.00015 2.10534 A15 2.08275 -0.00001 0.00003 -0.00012 -0.00008 2.08267 A16 2.09490 0.00005 -0.00001 0.00025 0.00024 2.09513 A17 2.08456 0.00004 0.00003 0.00013 0.00016 2.08472 A18 2.09877 -0.00001 -0.00002 0.00003 0.00001 2.09877 A19 2.09986 -0.00004 -0.00001 -0.00016 -0.00017 2.09969 A20 2.10152 -0.00001 -0.00002 -0.00002 -0.00004 2.10148 A21 2.09602 0.00002 0.00000 0.00008 0.00008 2.09610 A22 2.08563 0.00000 0.00002 -0.00006 -0.00004 2.08559 A23 2.09286 -0.00006 -0.00004 -0.00010 -0.00014 2.09272 A24 2.06936 0.00005 0.00002 0.00022 0.00024 2.06960 A25 2.12096 0.00000 0.00002 -0.00011 -0.00009 2.12087 D1 3.08526 0.00049 0.00052 0.00051 0.00103 3.08628 D2 0.01833 -0.00039 -0.00049 0.00027 -0.00021 0.01812 D3 -0.04953 0.00052 0.00071 -0.00012 0.00059 -0.04894 D4 -3.11646 -0.00036 -0.00029 -0.00035 -0.00064 -3.11710 D5 -0.01386 0.00016 0.00020 0.00003 0.00023 -0.01363 D6 3.13863 0.00010 0.00017 -0.00037 -0.00020 3.13844 D7 3.12093 0.00013 0.00001 0.00066 0.00067 3.12159 D8 -0.00976 0.00006 -0.00002 0.00026 0.00024 -0.00952 D9 0.87965 -0.00269 0.00000 0.00000 0.00000 0.87965 D10 -2.33455 -0.00183 0.00097 0.00024 0.00121 -2.33334 D11 -0.00913 0.00039 0.00050 -0.00044 0.00006 -0.00908 D12 3.12915 0.00034 0.00037 -0.00007 0.00030 3.12945 D13 -3.08026 -0.00044 -0.00043 -0.00066 -0.00110 -3.08136 D14 0.05803 -0.00049 -0.00056 -0.00029 -0.00085 0.05717 D15 2.97520 0.00000 0.00140 0.00022 0.00162 2.97682 D16 -1.23927 0.00001 0.00144 0.00036 0.00180 -1.23747 D17 0.89759 0.00002 0.00141 0.00046 0.00188 0.89947 D18 0.00013 0.00008 0.00007 -0.00017 -0.00009 0.00004 D19 -3.13789 -0.00003 0.00000 -0.00033 -0.00034 -3.13823 D20 3.13074 0.00014 0.00010 0.00023 0.00034 3.13108 D21 -0.00728 0.00003 0.00003 0.00007 0.00009 -0.00718 D22 0.00922 -0.00008 -0.00007 0.00000 -0.00006 0.00915 D23 -3.13839 -0.00013 -0.00011 0.00004 -0.00007 -3.13846 D24 -3.13595 0.00003 0.00001 0.00017 0.00018 -3.13577 D25 -0.00037 -0.00002 -0.00003 0.00021 0.00017 -0.00020 D26 -0.00472 -0.00015 -0.00022 0.00030 0.00008 -0.00464 D27 3.14028 -0.00010 -0.00009 -0.00008 -0.00017 3.14011 D28 -3.14033 -0.00010 -0.00017 0.00026 0.00009 -3.14025 D29 0.00466 -0.00005 -0.00004 -0.00012 -0.00016 0.00450 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.003845 0.001800 NO RMS Displacement 0.000958 0.001200 YES Predicted change in Energy=-2.259171D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037486 -0.339745 -0.080651 2 6 0 0.021984 -0.278126 1.316309 3 8 0 1.173126 -0.532790 2.024903 4 6 0 2.346990 0.156750 1.610304 5 6 0 -1.256741 -0.133721 -0.728554 6 6 0 -2.418010 0.116652 0.004263 7 6 0 -2.353820 0.160433 1.399126 8 6 0 -1.139593 -0.033020 2.055934 9 1 0 -1.068783 -0.001424 3.138833 10 1 0 -3.252151 0.351695 1.980388 11 1 0 -3.364132 0.273001 -0.506073 12 1 0 -1.297398 -0.179631 -1.813861 13 1 0 0.857670 -0.552323 -0.656969 14 1 0 3.099248 -0.034968 2.378987 15 1 0 2.728547 -0.209663 0.647994 16 1 0 2.166792 1.236879 1.534849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399582 0.000000 3 O 2.436433 1.375532 0.000000 4 C 2.965056 2.383527 1.423135 0.000000 5 C 1.395997 2.416082 3.693919 4.305985 0.000000 6 C 2.425367 2.798371 4.171452 5.028538 1.395798 7 C 2.793801 2.417362 3.648493 4.705552 2.411873 8 C 2.423575 1.398708 2.366306 3.520065 2.788769 9 H 3.397515 2.141945 2.559169 3.745520 3.874210 10 H 3.880727 3.399653 4.513023 5.614744 3.399361 11 H 3.409255 3.884662 5.257552 6.091755 2.157780 12 H 2.148728 3.398298 4.578681 5.011948 1.087038 13 H 1.085650 2.160412 2.700432 2.803816 2.156638 14 H 3.997724 3.264653 2.020680 1.092484 5.351747 15 H 2.863351 2.788694 2.102290 1.098128 4.217010 16 H 3.155063 2.634995 2.087883 1.097654 4.326906 6 7 8 9 10 6 C 0.000000 7 C 1.397025 0.000000 8 C 2.422004 1.393975 0.000000 9 H 3.414657 2.168893 1.085671 0.000000 10 H 2.157801 1.086943 2.148631 2.496755 0.000000 11 H 1.086295 2.159442 3.406773 4.316165 2.490225 12 H 2.156184 3.399258 3.875784 4.961168 4.301126 13 H 3.408054 3.879332 3.408604 4.292182 4.966239 14 H 6.008530 5.543848 4.251134 4.236858 6.375630 15 H 5.196914 5.150886 4.120195 4.546136 6.152979 16 H 4.961654 4.648987 3.579994 3.817735 5.508811 11 12 13 14 15 11 H 0.000000 12 H 2.487282 0.000000 13 H 4.304363 2.474190 0.000000 14 H 7.084751 6.077120 3.809114 0.000000 15 H 6.219773 4.719096 2.306626 1.778840 0.000000 16 H 5.973738 5.022049 3.117549 1.788753 1.787335 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9380542 1.5454989 1.2209702 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7450557850 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.76D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000004 -0.000573 -0.000036 Rot= 1.000000 0.000043 0.000002 0.000012 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.767599219 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000486915 0.001965208 -0.000132118 2 6 -0.000579157 -0.003709310 -0.000335174 3 8 -0.000326337 0.003168275 0.001641527 4 6 0.000419857 -0.001424560 -0.001175809 5 6 0.000015411 -0.000001761 -0.000010599 6 6 -0.000011017 0.000000028 0.000022012 7 6 -0.000020336 0.000002516 -0.000031623 8 6 0.000039874 -0.000003557 0.000006901 9 1 -0.000004020 0.000001014 -0.000002026 10 1 -0.000001739 -0.000002236 -0.000002290 11 1 -0.000004287 -0.000004056 -0.000000046 12 1 -0.000003528 -0.000004190 0.000002534 13 1 0.000000954 -0.000002708 0.000007688 14 1 -0.000002488 0.000007680 0.000004159 15 1 -0.000005728 0.000003396 0.000000899 16 1 -0.000004372 0.000004262 0.000003966 ------------------------------------------------------------------- Cartesian Forces: Max 0.003709310 RMS 0.000850918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002664454 RMS 0.000414310 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 15 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.29D-07 DEPred=-2.26D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 4.08D-03 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00367 0.01652 0.02060 0.02123 0.02152 Eigenvalues --- 0.02193 0.02303 0.02335 0.02712 0.02845 Eigenvalues --- 0.10369 0.10633 0.14142 0.15619 0.15769 Eigenvalues --- 0.15996 0.16026 0.16855 0.17792 0.18556 Eigenvalues --- 0.21034 0.22054 0.22482 0.24833 0.27626 Eigenvalues --- 0.33837 0.33982 0.34817 0.35137 0.35171 Eigenvalues --- 0.35267 0.35294 0.35618 0.40743 0.41992 Eigenvalues --- 0.43545 0.44895 0.45368 0.46778 0.48147 Eigenvalues --- 0.515841000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.86303565D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02353 -0.02353 Iteration 1 RMS(Cart)= 0.00016480 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64483 0.00001 0.00000 0.00005 0.00005 2.64488 R2 2.63805 0.00000 0.00000 0.00000 0.00000 2.63805 R3 2.05158 0.00000 0.00000 -0.00001 -0.00001 2.05158 R4 2.59938 -0.00001 -0.00001 -0.00003 -0.00003 2.59934 R5 2.64318 -0.00003 0.00000 -0.00003 -0.00003 2.64314 R6 2.68934 -0.00001 0.00000 -0.00003 -0.00003 2.68931 R7 2.06450 0.00000 0.00000 0.00000 0.00000 2.06449 R8 2.07516 0.00000 0.00000 -0.00001 -0.00002 2.07514 R9 2.07426 0.00000 0.00000 0.00001 0.00001 2.07428 R10 2.63768 0.00002 0.00000 0.00002 0.00003 2.63770 R11 2.05420 0.00000 0.00000 -0.00001 -0.00001 2.05420 R12 2.64000 -0.00001 0.00000 -0.00004 -0.00004 2.63995 R13 2.05280 0.00000 0.00000 0.00001 0.00001 2.05281 R14 2.63423 0.00003 0.00000 0.00007 0.00007 2.63430 R15 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R16 2.05162 0.00000 0.00000 -0.00001 -0.00001 2.05162 A1 2.08732 -0.00002 0.00000 0.00004 0.00003 2.08735 A2 2.09837 0.00000 0.00000 -0.00005 -0.00005 2.09832 A3 2.09748 0.00002 0.00000 0.00002 0.00002 2.09749 A4 2.14312 0.00000 -0.00001 0.00000 -0.00001 2.14311 A5 2.09466 0.00004 0.00001 -0.00004 -0.00003 2.09463 A6 2.04320 0.00001 0.00000 0.00004 0.00004 2.04325 A7 2.03813 0.00002 0.00000 0.00009 0.00010 2.03823 A8 1.85246 0.00000 0.00000 -0.00001 -0.00001 1.85246 A9 1.96084 0.00000 0.00000 0.00001 0.00001 1.96085 A10 1.94057 -0.00001 0.00001 -0.00006 -0.00005 1.94052 A11 1.89524 0.00001 0.00000 0.00007 0.00008 1.89531 A12 1.91144 0.00000 -0.00001 -0.00003 -0.00004 1.91140 A13 1.90196 0.00000 0.00000 0.00002 0.00002 1.90198 A14 2.10534 0.00000 0.00000 -0.00001 -0.00002 2.10532 A15 2.08267 0.00000 0.00000 0.00002 0.00002 2.08269 A16 2.09513 0.00000 0.00001 -0.00001 -0.00001 2.09513 A17 2.08472 0.00001 0.00000 -0.00001 -0.00001 2.08471 A18 2.09877 0.00000 0.00000 0.00002 0.00002 2.09879 A19 2.09969 -0.00001 0.00000 0.00000 0.00000 2.09968 A20 2.10148 0.00000 0.00000 0.00003 0.00003 2.10150 A21 2.09610 -0.00001 0.00000 -0.00002 -0.00002 2.09608 A22 2.08559 0.00000 0.00000 0.00000 0.00000 2.08559 A23 2.09272 -0.00003 0.00000 0.00000 0.00000 2.09271 A24 2.06960 0.00002 0.00001 0.00003 0.00003 2.06963 A25 2.12087 0.00001 0.00000 -0.00003 -0.00003 2.12084 D1 3.08628 0.00046 0.00002 0.00000 0.00002 3.08631 D2 0.01812 -0.00039 0.00000 -0.00003 -0.00004 0.01808 D3 -0.04894 0.00050 0.00001 0.00007 0.00008 -0.04885 D4 -3.11710 -0.00034 -0.00002 0.00004 0.00002 -3.11708 D5 -0.01363 0.00016 0.00001 0.00000 0.00000 -0.01363 D6 3.13844 0.00010 0.00000 0.00008 0.00007 3.13851 D7 3.12159 0.00011 0.00002 -0.00008 -0.00006 3.12153 D8 -0.00952 0.00006 0.00001 0.00000 0.00001 -0.00952 D9 0.87965 -0.00266 0.00000 0.00000 0.00000 0.87965 D10 -2.33334 -0.00184 0.00003 0.00003 0.00006 -2.33329 D11 -0.00908 0.00038 0.00000 0.00005 0.00005 -0.00903 D12 3.12945 0.00033 0.00001 -0.00002 -0.00001 3.12945 D13 -3.08136 -0.00041 -0.00003 0.00002 -0.00001 -3.08136 D14 0.05717 -0.00047 -0.00002 -0.00004 -0.00006 0.05711 D15 2.97682 0.00000 0.00004 0.00028 0.00032 2.97714 D16 -1.23747 0.00000 0.00004 0.00037 0.00041 -1.23705 D17 0.89947 0.00000 0.00004 0.00036 0.00041 0.89987 D18 0.00004 0.00008 0.00000 0.00003 0.00003 0.00006 D19 -3.13823 -0.00003 -0.00001 0.00006 0.00005 -3.13818 D20 3.13108 0.00013 0.00001 -0.00005 -0.00004 3.13104 D21 -0.00718 0.00003 0.00000 -0.00002 -0.00002 -0.00720 D22 0.00915 -0.00008 0.00000 -0.00002 -0.00002 0.00914 D23 -3.13846 -0.00012 0.00000 0.00004 0.00004 -3.13843 D24 -3.13577 0.00002 0.00000 -0.00004 -0.00004 -3.13581 D25 -0.00020 -0.00002 0.00000 0.00001 0.00001 -0.00019 D26 -0.00464 -0.00015 0.00000 -0.00002 -0.00002 -0.00466 D27 3.14011 -0.00009 0.00000 0.00004 0.00004 3.14015 D28 -3.14025 -0.00011 0.00000 -0.00008 -0.00007 -3.14032 D29 0.00450 -0.00005 0.00000 -0.00001 -0.00001 0.00449 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000825 0.001800 YES RMS Displacement 0.000165 0.001200 YES Predicted change in Energy=-1.057585D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3996 -DE/DX = 0.0 ! ! R2 R(1,5) 1.396 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0857 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3755 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3987 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4231 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0925 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0981 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0977 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3958 -DE/DX = 0.0 ! ! R11 R(5,12) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.397 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0863 -DE/DX = 0.0 ! ! R14 R(7,8) 1.394 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0857 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.5946 -DE/DX = 0.0 ! ! A2 A(2,1,13) 120.2279 -DE/DX = 0.0 ! ! A3 A(5,1,13) 120.1765 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.7916 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.0151 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.067 -DE/DX = 0.0 ! ! A7 A(2,3,4) 116.7763 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.1384 -DE/DX = 0.0 ! ! A9 A(3,4,15) 112.3477 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.1863 -DE/DX = 0.0 ! ! A11 A(14,4,15) 108.589 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.5175 -DE/DX = 0.0 ! ! A13 A(15,4,16) 108.9744 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.627 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.328 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0423 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.4457 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.2508 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.3033 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.4057 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0979 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.4955 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.9037 -DE/DX = 0.0 ! ! A24 A(2,8,9) 118.5794 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.5166 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 176.8311 -DE/DX = 0.0005 ! ! D2 D(5,1,2,8) 1.0382 -DE/DX = -0.0004 ! ! D3 D(13,1,2,3) -2.8039 -DE/DX = 0.0005 ! ! D4 D(13,1,2,8) -178.5968 -DE/DX = -0.0003 ! ! D5 D(2,1,5,6) -0.7811 -DE/DX = 0.0002 ! ! D6 D(2,1,5,12) 179.8191 -DE/DX = 0.0001 ! ! D7 D(13,1,5,6) 178.8541 -DE/DX = 0.0001 ! ! D8 D(13,1,5,12) -0.5457 -DE/DX = 0.0001 ! ! D9 D(1,2,3,4) 50.4 -DE/DX = -0.0027 ! ! D10 D(8,2,3,4) -133.6908 -DE/DX = -0.0018 ! ! D11 D(1,2,8,7) -0.52 -DE/DX = 0.0004 ! ! D12 D(1,2,8,9) 179.3045 -DE/DX = 0.0003 ! ! D13 D(3,2,8,7) -176.5487 -DE/DX = -0.0004 ! ! D14 D(3,2,8,9) 3.2759 -DE/DX = -0.0005 ! ! D15 D(2,3,4,14) 170.5591 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -70.9017 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 51.5356 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) 0.0022 -DE/DX = 0.0001 ! ! D19 D(1,5,6,11) -179.8071 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.3976 -DE/DX = 0.0001 ! ! D21 D(12,5,6,11) -0.4116 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.5245 -DE/DX = -0.0001 ! ! D23 D(5,6,7,10) -179.8207 -DE/DX = -0.0001 ! ! D24 D(11,6,7,8) -179.6664 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.0115 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) -0.2659 -DE/DX = -0.0002 ! ! D27 D(6,7,8,9) 179.9148 -DE/DX = -0.0001 ! ! D28 D(10,7,8,2) -179.9228 -DE/DX = -0.0001 ! ! D29 D(10,7,8,9) 0.2579 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01514246 RMS(Int)= 0.00480463 Iteration 2 RMS(Cart)= 0.00020566 RMS(Int)= 0.00480235 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00480235 Iteration 1 RMS(Cart)= 0.00621766 RMS(Int)= 0.00196378 Iteration 2 RMS(Cart)= 0.00254678 RMS(Int)= 0.00218821 Iteration 3 RMS(Cart)= 0.00104192 RMS(Int)= 0.00238876 Iteration 4 RMS(Cart)= 0.00042608 RMS(Int)= 0.00248420 Iteration 5 RMS(Cart)= 0.00017421 RMS(Int)= 0.00252514 Iteration 6 RMS(Cart)= 0.00007122 RMS(Int)= 0.00254219 Iteration 7 RMS(Cart)= 0.00002912 RMS(Int)= 0.00254920 Iteration 8 RMS(Cart)= 0.00001190 RMS(Int)= 0.00255208 Iteration 9 RMS(Cart)= 0.00000487 RMS(Int)= 0.00255326 Iteration 10 RMS(Cart)= 0.00000199 RMS(Int)= 0.00255374 Iteration 11 RMS(Cart)= 0.00000081 RMS(Int)= 0.00255394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044103 -0.356992 -0.093983 2 6 0 0.027469 -0.282768 1.302000 3 8 0 1.178444 -0.554477 2.004491 4 6 0 2.346181 0.165164 1.625113 5 6 0 -1.266028 -0.144740 -0.734816 6 6 0 -2.419947 0.120154 0.004210 7 6 0 -2.345810 0.170109 1.398186 8 6 0 -1.128612 -0.029398 2.047708 9 1 0 -1.050995 0.004939 3.130056 10 1 0 -3.238872 0.369910 1.984678 11 1 0 -3.368408 0.280676 -0.500473 12 1 0 -1.314845 -0.198470 -1.819428 13 1 0 0.844510 -0.583260 -0.675203 14 1 0 3.097381 -0.051017 2.388348 15 1 0 2.735723 -0.155385 0.649647 16 1 0 2.154155 1.245555 1.595246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399786 0.000000 3 O 2.436639 1.375522 0.000000 4 C 2.990216 2.383584 1.423173 0.000000 5 C 1.396001 2.416776 3.694202 4.325894 0.000000 6 C 2.425272 2.799366 4.171890 5.034415 1.395657 7 C 2.793252 2.418017 3.648698 4.697478 2.411380 8 C 2.422874 1.398857 2.366450 3.505800 2.788302 9 H 3.396948 2.141880 2.559344 3.719050 3.873742 10 H 3.880176 3.400151 4.513044 5.600360 3.398915 11 H 3.409232 3.885661 5.257964 6.098196 2.157753 12 H 2.148738 3.398857 4.578819 5.039861 1.087039 13 H 1.085655 2.160367 2.700574 2.847211 2.156437 14 H 4.015533 3.264692 2.020677 1.092503 5.366775 15 H 2.884626 2.788625 2.102378 1.098193 4.234485 16 H 3.202184 2.635252 2.087967 1.097730 4.365748 6 7 8 9 10 6 C 0.000000 7 C 1.396839 0.000000 8 C 2.421940 1.394006 0.000000 9 H 3.414413 2.168687 1.085671 0.000000 10 H 2.157607 1.086947 2.148631 2.496378 0.000000 11 H 1.086302 2.159360 3.406767 4.315921 2.490124 12 H 2.156021 3.398790 3.875308 4.960684 4.300716 13 H 3.407796 3.878743 3.407965 4.291727 4.965633 14 H 6.012846 5.536934 4.239754 4.214532 6.363036 15 H 5.203215 5.146673 4.111391 4.529610 6.144431 16 H 4.971954 4.630885 3.550604 3.764008 5.477513 11 12 13 14 15 11 H 0.000000 12 H 2.487236 0.000000 13 H 4.304137 2.473889 0.000000 14 H 7.089551 6.098759 3.839799 0.000000 15 H 6.226825 4.743974 2.348403 1.778980 0.000000 16 H 5.985126 5.077318 3.196040 1.788794 1.787459 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9387185 1.5410963 1.2212703 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6444238575 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.76D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000600 -0.007738 -0.009964 Rot= 1.000000 0.000160 -0.000497 0.000739 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.767306252 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000933061 0.002423747 -0.000053634 2 6 -0.002060645 -0.005104807 -0.000235192 3 8 0.000225019 0.003119728 0.001690401 4 6 0.000399333 -0.001166866 -0.001343822 5 6 0.000252856 0.000030194 -0.000145556 6 6 -0.000053828 -0.000047354 0.000161496 7 6 -0.000210781 0.000140662 0.000039502 8 6 0.000352818 0.000640584 -0.000105438 9 1 -0.000013831 -0.000011524 0.000016291 10 1 -0.000020499 -0.000031214 -0.000001439 11 1 -0.000004277 -0.000006063 0.000000471 12 1 0.000006144 -0.000024026 0.000001244 13 1 0.000235868 -0.000040982 0.000075288 14 1 0.000046543 0.000046114 -0.000017713 15 1 -0.000151501 0.000040684 -0.000135601 16 1 0.000063719 -0.000008875 0.000053702 ------------------------------------------------------------------- Cartesian Forces: Max 0.005104807 RMS 0.001059929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002852796 RMS 0.000515483 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 16 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00367 0.01652 0.02060 0.02123 0.02152 Eigenvalues --- 0.02193 0.02303 0.02335 0.02712 0.02845 Eigenvalues --- 0.10368 0.10634 0.14142 0.15618 0.15769 Eigenvalues --- 0.15996 0.16026 0.16855 0.17791 0.18556 Eigenvalues --- 0.21029 0.22052 0.22462 0.24816 0.27620 Eigenvalues --- 0.33837 0.33982 0.34817 0.35137 0.35171 Eigenvalues --- 0.35267 0.35294 0.35618 0.40741 0.41989 Eigenvalues --- 0.43546 0.44894 0.45368 0.46777 0.48146 Eigenvalues --- 0.515811000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.54710365D-05 EMin= 3.67443826D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01877692 RMS(Int)= 0.00032243 Iteration 2 RMS(Cart)= 0.00035151 RMS(Int)= 0.00001862 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00001862 Iteration 1 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64521 -0.00034 0.00000 -0.00018 -0.00017 2.64504 R2 2.63806 -0.00012 0.00000 -0.00048 -0.00048 2.63758 R3 2.05159 0.00016 0.00000 0.00014 0.00014 2.05173 R4 2.59936 0.00022 0.00000 0.00192 0.00192 2.60128 R5 2.64346 -0.00017 0.00000 -0.00134 -0.00133 2.64213 R6 2.68941 0.00012 0.00000 0.00019 0.00019 2.68960 R7 2.06453 0.00001 0.00000 -0.00006 -0.00006 2.06448 R8 2.07528 0.00005 0.00000 -0.00038 -0.00038 2.07490 R9 2.07441 -0.00002 0.00000 0.00023 0.00023 2.07464 R10 2.63741 0.00031 0.00000 0.00103 0.00103 2.63844 R11 2.05421 0.00000 0.00000 -0.00007 -0.00007 2.05414 R12 2.63964 0.00011 0.00000 -0.00043 -0.00043 2.63921 R13 2.05281 0.00000 0.00000 0.00011 0.00011 2.05292 R14 2.63429 0.00013 0.00000 0.00121 0.00121 2.63550 R15 2.05403 0.00001 0.00000 -0.00002 -0.00002 2.05402 R16 2.05162 0.00001 0.00000 -0.00001 -0.00001 2.05161 A1 2.08805 -0.00013 0.00000 -0.00030 -0.00029 2.08776 A2 2.09799 -0.00014 0.00000 -0.00134 -0.00135 2.09664 A3 2.09713 0.00026 0.00000 0.00162 0.00161 2.09874 A4 2.14317 -0.00119 0.00000 -0.00410 -0.00417 2.13900 A5 2.09322 0.00047 0.00000 0.00169 0.00164 2.09486 A6 2.04324 0.00083 0.00000 0.00408 0.00401 2.04725 A7 2.03817 -0.00105 0.00000 -0.00340 -0.00340 2.03477 A8 1.85240 0.00014 0.00000 0.00008 0.00008 1.85248 A9 1.96084 -0.00017 0.00000 0.00056 0.00056 1.96141 A10 1.94056 0.00004 0.00000 -0.00084 -0.00084 1.93972 A11 1.89535 0.00010 0.00000 0.00120 0.00120 1.89655 A12 1.91138 -0.00007 0.00000 -0.00062 -0.00062 1.91076 A13 1.90198 -0.00003 0.00000 -0.00035 -0.00035 1.90162 A14 2.10537 -0.00011 0.00000 -0.00073 -0.00073 2.10464 A15 2.08268 0.00004 0.00000 0.00080 0.00080 2.08348 A16 2.09507 0.00007 0.00000 -0.00007 -0.00006 2.09501 A17 2.08442 0.00012 0.00000 0.00077 0.00076 2.08518 A18 2.09893 -0.00006 0.00000 -0.00040 -0.00039 2.09853 A19 2.09982 -0.00006 0.00000 -0.00036 -0.00036 2.09946 A20 2.10158 -0.00015 0.00000 -0.00027 -0.00027 2.10131 A21 2.09606 0.00006 0.00000 -0.00006 -0.00006 2.09599 A22 2.08554 0.00008 0.00000 0.00033 0.00033 2.08587 A23 2.09343 -0.00020 0.00000 -0.00095 -0.00094 2.09249 A24 2.06928 0.00011 0.00000 0.00097 0.00097 2.07025 A25 2.12047 0.00009 0.00000 -0.00003 -0.00003 2.12044 D1 3.07554 0.00081 0.00000 0.01172 0.01168 3.08722 D2 0.02716 -0.00063 0.00000 -0.01045 -0.01046 0.01671 D3 -0.06073 0.00087 0.00000 0.01564 0.01560 -0.04513 D4 -3.10911 -0.00057 0.00000 -0.00653 -0.00653 -3.11564 D5 -0.01733 0.00025 0.00000 0.00440 0.00438 -0.01294 D6 3.13608 0.00018 0.00000 0.00389 0.00389 3.13997 D7 3.11895 0.00019 0.00000 0.00047 0.00045 3.11939 D8 -0.01083 0.00012 0.00000 -0.00004 -0.00005 -0.01088 D9 0.94248 -0.00285 0.00000 0.00000 0.00000 0.94248 D10 -2.28982 -0.00147 0.00000 0.02147 0.02146 -2.26836 D11 -0.01805 0.00062 0.00000 0.01054 0.01054 -0.00750 D12 3.12175 0.00051 0.00000 0.00759 0.00761 3.12937 D13 -3.07166 -0.00063 0.00000 -0.00997 -0.01002 -3.08168 D14 0.06814 -0.00074 0.00000 -0.01291 -0.01295 0.05519 D15 2.97713 0.00012 0.00000 0.03605 0.03605 3.01319 D16 -1.23705 0.00023 0.00000 0.03788 0.03788 -1.19918 D17 0.89990 0.00010 0.00000 0.03721 0.03721 0.93711 D18 -0.00173 0.00015 0.00000 0.00165 0.00165 -0.00008 D19 -3.13754 -0.00003 0.00000 0.00005 0.00005 -3.13749 D20 3.12797 0.00022 0.00000 0.00216 0.00216 3.13012 D21 -0.00785 0.00004 0.00000 0.00056 0.00056 -0.00729 D22 0.01101 -0.00016 0.00000 -0.00160 -0.00159 0.00942 D23 -3.13546 -0.00019 0.00000 -0.00198 -0.00198 -3.13745 D24 -3.13636 0.00002 0.00000 0.00000 0.00001 -3.13635 D25 0.00035 -0.00002 0.00000 -0.00038 -0.00039 -0.00003 D26 -0.00113 -0.00023 0.00000 -0.00450 -0.00451 -0.00564 D27 -3.14088 -0.00011 0.00000 -0.00147 -0.00149 3.14082 D28 -3.13787 -0.00020 0.00000 -0.00412 -0.00411 3.14120 D29 0.00557 -0.00008 0.00000 -0.00109 -0.00110 0.00447 Item Value Threshold Converged? Maximum Force 0.001189 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.074687 0.001800 NO RMS Displacement 0.018799 0.001200 NO Predicted change in Energy=-3.294115D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041996 -0.368295 -0.090736 2 6 0 0.025657 -0.297014 1.305505 3 8 0 1.180834 -0.562039 2.005635 4 6 0 2.339538 0.170834 1.623527 5 6 0 -1.261278 -0.150854 -0.734304 6 6 0 -2.415187 0.121484 0.003057 7 6 0 -2.343239 0.175571 1.396764 8 6 0 -1.127682 -0.029193 2.049086 9 1 0 -1.051267 0.009538 3.131367 10 1 0 -3.236090 0.382981 1.980916 11 1 0 -3.361999 0.286062 -0.503533 12 1 0 -1.308948 -0.205674 -1.818877 13 1 0 0.847667 -0.599993 -0.668341 14 1 0 3.107838 -0.068969 2.362248 15 1 0 2.706481 -0.115862 0.629172 16 1 0 2.145914 1.251424 1.634295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399694 0.000000 3 O 2.434670 1.376537 0.000000 4 C 2.983465 2.382030 1.423273 0.000000 5 C 1.395747 2.416274 3.693270 4.316101 0.000000 6 C 2.425019 2.798075 4.172395 5.023522 1.396200 7 C 2.793594 2.417299 3.651559 4.688267 2.412187 8 C 2.423332 1.398152 2.369611 3.498961 2.789248 9 H 3.397548 2.141848 2.564420 3.714453 3.874692 10 H 3.880515 3.399642 4.516956 5.591097 3.399600 11 H 3.408960 3.884431 5.258567 6.086476 2.158050 12 H 2.148973 3.398716 4.577433 5.030244 1.087003 13 H 1.085731 2.159528 2.694918 2.841217 2.157249 14 H 4.003521 3.266275 2.020801 1.092473 5.355792 15 H 2.852388 2.770751 2.102695 1.097991 4.195641 16 H 3.222758 2.645988 2.087564 1.097853 4.380137 6 7 8 9 10 6 C 0.000000 7 C 1.396610 0.000000 8 C 2.422108 1.394644 0.000000 9 H 3.414547 2.169241 1.085666 0.000000 10 H 2.157356 1.086938 2.149400 2.497289 0.000000 11 H 1.086358 2.158983 3.406967 4.316068 2.489525 12 H 2.156441 3.399331 3.876227 4.961615 4.301025 13 H 3.408448 3.879181 3.407671 4.291300 4.966072 14 H 6.008815 5.541318 4.247267 4.230350 6.371428 15 H 5.165253 5.116035 4.089557 4.516346 6.114754 16 H 4.974067 4.622378 3.539557 3.742389 5.462628 11 12 13 14 15 11 H 0.000000 12 H 2.487358 0.000000 13 H 4.305060 2.475926 0.000000 14 H 7.085022 6.083460 3.817699 0.000000 15 H 6.186357 4.703688 2.317997 1.779562 0.000000 16 H 5.986596 5.097411 3.227277 1.788478 1.787171 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9241968 1.5441917 1.2241944 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7161664009 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.75D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.002394 -0.007712 0.000969 Rot= 1.000000 0.000660 0.000172 0.000373 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.767341212 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000458438 0.001629798 -0.000044098 2 6 -0.000530721 -0.002979271 -0.000467103 3 8 -0.000360049 0.002406899 0.001484110 4 6 0.000323140 -0.001037416 -0.001004932 5 6 -0.000006564 -0.000026571 0.000063017 6 6 0.000041516 -0.000008977 -0.000086587 7 6 0.000103979 -0.000028485 0.000154234 8 6 -0.000181271 0.000016592 -0.000027954 9 1 0.000005331 0.000010038 0.000013774 10 1 0.000010531 0.000014323 0.000016271 11 1 0.000026616 -0.000002408 0.000004699 12 1 0.000016718 0.000003061 -0.000013553 13 1 0.000037754 -0.000014321 -0.000019629 14 1 0.000031674 -0.000003448 -0.000029596 15 1 -0.000017313 0.000005997 -0.000019997 16 1 0.000040222 0.000014188 -0.000022656 ------------------------------------------------------------------- Cartesian Forces: Max 0.002979271 RMS 0.000686971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002216478 RMS 0.000347915 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 16 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.50D-05 DEPred=-3.29D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 7.55D-02 DXNew= 5.0454D-01 2.2661D-01 Trust test= 1.06D+00 RLast= 7.55D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00343 0.01652 0.02058 0.02123 0.02152 Eigenvalues --- 0.02193 0.02304 0.02363 0.02721 0.02896 Eigenvalues --- 0.10368 0.10640 0.14125 0.15612 0.15770 Eigenvalues --- 0.15996 0.16024 0.16866 0.17791 0.18549 Eigenvalues --- 0.21016 0.22045 0.22454 0.24868 0.27032 Eigenvalues --- 0.33835 0.33982 0.34817 0.35139 0.35171 Eigenvalues --- 0.35268 0.35295 0.35572 0.40767 0.41986 Eigenvalues --- 0.43545 0.44846 0.45375 0.46751 0.48217 Eigenvalues --- 0.512711000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.66780414D-07 EMin= 3.43310282D-03 Quartic linear search produced a step of 0.07563. Iteration 1 RMS(Cart)= 0.00311345 RMS(Int)= 0.00001051 Iteration 2 RMS(Cart)= 0.00001081 RMS(Int)= 0.00000143 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000143 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64504 -0.00011 -0.00001 -0.00017 -0.00019 2.64485 R2 2.63758 -0.00007 -0.00004 -0.00011 -0.00015 2.63743 R3 2.05173 0.00004 0.00001 0.00006 0.00007 2.05180 R4 2.60128 -0.00004 0.00015 0.00007 0.00021 2.60149 R5 2.64213 0.00004 -0.00010 0.00015 0.00005 2.64217 R6 2.68960 0.00007 0.00001 0.00006 0.00007 2.68967 R7 2.06448 0.00000 0.00000 -0.00001 -0.00001 2.06447 R8 2.07490 0.00001 -0.00003 0.00001 -0.00002 2.07488 R9 2.07464 0.00001 0.00002 0.00004 0.00006 2.07470 R10 2.63844 -0.00001 0.00008 -0.00010 -0.00003 2.63841 R11 2.05414 0.00001 -0.00001 0.00004 0.00004 2.05418 R12 2.63921 0.00010 -0.00003 0.00019 0.00016 2.63937 R13 2.05292 -0.00003 0.00001 -0.00008 -0.00007 2.05285 R14 2.63550 -0.00017 0.00009 -0.00037 -0.00028 2.63521 R15 2.05402 0.00000 0.00000 0.00001 0.00000 2.05402 R16 2.05161 0.00001 0.00000 0.00003 0.00003 2.05164 A1 2.08776 -0.00007 -0.00002 -0.00020 -0.00023 2.08754 A2 2.09664 0.00003 -0.00010 0.00029 0.00019 2.09683 A3 2.09874 0.00004 0.00012 -0.00008 0.00004 2.09878 A4 2.13900 -0.00013 -0.00032 0.00004 -0.00029 2.13871 A5 2.09486 0.00013 0.00012 0.00020 0.00032 2.09518 A6 2.04725 0.00004 0.00030 -0.00030 0.00000 2.04725 A7 2.03477 -0.00021 -0.00026 -0.00041 -0.00067 2.03411 A8 1.85248 0.00005 0.00001 0.00012 0.00012 1.85260 A9 1.96141 -0.00005 0.00004 -0.00006 -0.00002 1.96139 A10 1.93972 0.00007 -0.00006 0.00042 0.00035 1.94007 A11 1.89655 -0.00002 0.00009 -0.00030 -0.00021 1.89634 A12 1.91076 -0.00001 -0.00005 0.00008 0.00003 1.91079 A13 1.90162 -0.00003 -0.00003 -0.00025 -0.00028 1.90134 A14 2.10464 -0.00001 -0.00006 0.00008 0.00002 2.10466 A15 2.08348 -0.00001 0.00006 -0.00011 -0.00005 2.08343 A16 2.09501 0.00002 0.00000 0.00004 0.00003 2.09504 A17 2.08518 0.00004 0.00006 0.00008 0.00013 2.08531 A18 2.09853 -0.00003 -0.00003 -0.00013 -0.00016 2.09837 A19 2.09946 -0.00001 -0.00003 0.00005 0.00003 2.09949 A20 2.10131 -0.00004 -0.00002 -0.00013 -0.00015 2.10116 A21 2.09599 0.00004 0.00000 0.00020 0.00019 2.09619 A22 2.08587 0.00000 0.00003 -0.00007 -0.00005 2.08582 A23 2.09249 -0.00005 -0.00007 -0.00003 -0.00010 2.09239 A24 2.07025 0.00002 0.00007 -0.00003 0.00005 2.07030 A25 2.12044 0.00003 0.00000 0.00005 0.00005 2.12049 D1 3.08722 0.00038 0.00088 -0.00053 0.00035 3.08757 D2 0.01671 -0.00032 -0.00079 0.00053 -0.00026 0.01644 D3 -0.04513 0.00042 0.00118 -0.00065 0.00053 -0.04460 D4 -3.11564 -0.00028 -0.00049 0.00041 -0.00009 -3.11573 D5 -0.01294 0.00014 0.00033 -0.00002 0.00031 -0.01263 D6 3.13997 0.00008 0.00029 -0.00051 -0.00021 3.13975 D7 3.11939 0.00010 0.00003 0.00010 0.00013 3.11953 D8 -0.01088 0.00004 0.00000 -0.00039 -0.00039 -0.01128 D9 0.94248 -0.00222 0.00000 0.00000 0.00000 0.94248 D10 -2.26836 -0.00153 0.00162 -0.00101 0.00061 -2.26776 D11 -0.00750 0.00031 0.00080 -0.00065 0.00014 -0.00736 D12 3.12937 0.00028 0.00058 -0.00014 0.00044 3.12981 D13 -3.08168 -0.00035 -0.00076 0.00034 -0.00042 -3.08210 D14 0.05519 -0.00038 -0.00098 0.00085 -0.00013 0.05506 D15 3.01319 0.00005 0.00273 0.00514 0.00787 3.02105 D16 -1.19918 0.00003 0.00286 0.00481 0.00768 -1.19150 D17 0.93711 0.00000 0.00281 0.00475 0.00756 0.94466 D18 -0.00008 0.00006 0.00012 -0.00036 -0.00023 -0.00031 D19 -3.13749 -0.00003 0.00000 -0.00042 -0.00041 -3.13790 D20 3.13012 0.00011 0.00016 0.00013 0.00030 3.13042 D21 -0.00729 0.00002 0.00004 0.00007 0.00012 -0.00717 D22 0.00942 -0.00006 -0.00012 0.00023 0.00011 0.00953 D23 -3.13745 -0.00011 -0.00015 -0.00025 -0.00040 -3.13784 D24 -3.13635 0.00002 0.00000 0.00029 0.00029 -3.13606 D25 -0.00003 -0.00002 -0.00003 -0.00019 -0.00022 -0.00025 D26 -0.00564 -0.00012 -0.00034 0.00027 -0.00007 -0.00570 D27 3.14082 -0.00008 -0.00011 -0.00026 -0.00037 3.14045 D28 3.14120 -0.00007 -0.00031 0.00075 0.00044 -3.14155 D29 0.00447 -0.00004 -0.00008 0.00022 0.00013 0.00460 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.012752 0.001800 NO RMS Displacement 0.003113 0.001200 NO Predicted change in Energy=-5.587008D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041610 -0.369346 -0.090231 2 6 0 0.025408 -0.297420 1.305907 3 8 0 1.180623 -0.561944 2.006384 4 6 0 2.338753 0.171510 1.623509 5 6 0 -1.260645 -0.152043 -0.734143 6 6 0 -2.414624 0.121112 0.002781 7 6 0 -2.343184 0.175921 1.396568 8 6 0 -1.127965 -0.028830 2.049207 9 1 0 -1.051673 0.010749 3.131482 10 1 0 -3.235995 0.384337 1.980427 11 1 0 -3.361101 0.285936 -0.504276 12 1 0 -1.307975 -0.207131 -1.818738 13 1 0 0.848178 -0.601568 -0.667501 14 1 0 3.109997 -0.073647 2.357380 15 1 0 2.701027 -0.110019 0.625981 16 1 0 2.147028 1.252384 1.641043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399595 0.000000 3 O 2.434490 1.376649 0.000000 4 C 2.982542 2.381666 1.423310 0.000000 5 C 1.395668 2.415962 3.693007 4.314960 0.000000 6 C 2.424952 2.797689 4.172145 5.022339 1.396187 7 C 2.793766 2.417126 3.651511 4.687435 2.412339 8 C 2.423492 1.398179 2.369730 3.498497 2.789233 9 H 3.397666 2.141914 2.564560 3.714137 3.874691 10 H 3.880690 3.399487 4.516927 5.590214 3.399794 11 H 3.408790 3.884007 5.258286 6.085138 2.157911 12 H 2.148890 3.398451 4.577179 5.029022 1.087024 13 H 1.085767 2.159582 2.694763 2.840456 2.157232 14 H 4.001359 3.266552 2.020920 1.092468 5.354081 15 H 2.846448 2.767012 2.102707 1.097982 4.188860 16 H 3.227608 2.648675 2.087869 1.097886 4.384764 6 7 8 9 10 6 C 0.000000 7 C 1.396693 0.000000 8 C 2.421949 1.394495 0.000000 9 H 3.414468 2.169150 1.085683 0.000000 10 H 2.157550 1.086941 2.149239 2.497150 0.000000 11 H 1.086321 2.159043 3.406795 4.316008 2.489796 12 H 2.156466 3.399496 3.876234 4.961637 4.301249 13 H 3.408434 3.879389 3.407883 4.291461 4.966286 14 H 6.008620 5.542800 4.249388 4.233893 6.373653 15 H 5.158651 5.110736 4.085748 4.513854 6.109594 16 H 4.977183 4.623910 3.540295 3.740956 5.463114 11 12 13 14 15 11 H 0.000000 12 H 2.487217 0.000000 13 H 4.304920 2.475868 0.000000 14 H 7.084737 6.080811 3.813716 0.000000 15 H 6.179293 4.696614 2.312523 1.779417 0.000000 16 H 5.989650 5.102677 3.233190 1.788521 1.787010 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9228422 1.5446574 1.2245065 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7301904099 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.75D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000205 -0.000864 0.000291 Rot= 1.000000 0.000169 0.000055 0.000003 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.767341820 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000448201 0.001578817 -0.000062946 2 6 -0.000449210 -0.002934931 -0.000334872 3 8 -0.000331664 0.002443465 0.001401133 4 6 0.000392319 -0.001082387 -0.001004394 5 6 -0.000049967 0.000009071 0.000011291 6 6 0.000017541 -0.000007619 -0.000046264 7 6 0.000035305 0.000005079 0.000044185 8 6 -0.000068828 -0.000002109 -0.000004067 9 1 0.000011372 -0.000000132 0.000000766 10 1 -0.000002925 -0.000000894 -0.000004864 11 1 -0.000003476 -0.000003774 0.000002709 12 1 0.000001804 -0.000006797 0.000000328 13 1 0.000005072 -0.000009953 0.000000689 14 1 0.000008958 0.000007304 -0.000002938 15 1 -0.000009888 0.000004463 0.000002136 16 1 -0.000004613 0.000000396 -0.000002890 ------------------------------------------------------------------- Cartesian Forces: Max 0.002934931 RMS 0.000677266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002157627 RMS 0.000335635 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 16 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.08D-07 DEPred=-5.59D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.35D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00315 0.01645 0.02063 0.02122 0.02151 Eigenvalues --- 0.02195 0.02330 0.02359 0.02751 0.02918 Eigenvalues --- 0.10411 0.10598 0.14087 0.15676 0.15762 Eigenvalues --- 0.15990 0.16010 0.16902 0.17808 0.18491 Eigenvalues --- 0.21099 0.22120 0.22713 0.24854 0.27046 Eigenvalues --- 0.33855 0.33982 0.34817 0.35139 0.35172 Eigenvalues --- 0.35276 0.35296 0.35538 0.40774 0.41955 Eigenvalues --- 0.43226 0.43613 0.45441 0.46741 0.48197 Eigenvalues --- 0.510811000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.63536600D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09643 -0.09643 Iteration 1 RMS(Cart)= 0.00044134 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64485 -0.00004 -0.00002 -0.00006 -0.00008 2.64477 R2 2.63743 0.00003 -0.00001 0.00008 0.00007 2.63750 R3 2.05180 0.00001 0.00001 0.00001 0.00002 2.05182 R4 2.60149 -0.00001 0.00002 -0.00003 -0.00001 2.60148 R5 2.64217 0.00002 0.00000 0.00007 0.00007 2.64225 R6 2.68967 0.00003 0.00001 0.00005 0.00006 2.68973 R7 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R8 2.07488 -0.00001 0.00000 -0.00003 -0.00003 2.07486 R9 2.07470 0.00000 0.00001 0.00000 0.00001 2.07471 R10 2.63841 -0.00002 0.00000 -0.00006 -0.00007 2.63834 R11 2.05418 0.00000 0.00000 0.00000 0.00000 2.05418 R12 2.63937 0.00004 0.00001 0.00005 0.00007 2.63943 R13 2.05285 0.00000 -0.00001 0.00001 0.00000 2.05285 R14 2.63521 -0.00003 -0.00003 -0.00005 -0.00008 2.63514 R15 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R16 2.05164 0.00000 0.00000 0.00000 0.00000 2.05165 A1 2.08754 -0.00002 -0.00002 0.00000 -0.00002 2.08752 A2 2.09683 0.00001 0.00002 -0.00001 0.00001 2.09684 A3 2.09878 0.00002 0.00000 0.00000 0.00001 2.09879 A4 2.13871 -0.00001 -0.00003 0.00002 -0.00001 2.13871 A5 2.09518 0.00004 0.00003 -0.00003 0.00000 2.09518 A6 2.04725 0.00001 0.00000 0.00000 0.00000 2.04725 A7 2.03411 -0.00001 -0.00006 0.00003 -0.00003 2.03407 A8 1.85260 0.00002 0.00001 0.00009 0.00010 1.85271 A9 1.96139 -0.00001 0.00000 0.00000 0.00000 1.96138 A10 1.94007 -0.00001 0.00003 -0.00011 -0.00007 1.94000 A11 1.89634 0.00000 -0.00002 0.00005 0.00003 1.89637 A12 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A13 1.90134 0.00000 -0.00003 -0.00002 -0.00005 1.90130 A14 2.10466 0.00000 0.00000 0.00003 0.00003 2.10469 A15 2.08343 -0.00001 0.00000 -0.00003 -0.00004 2.08339 A16 2.09504 0.00000 0.00000 0.00001 0.00001 2.09505 A17 2.08531 0.00000 0.00001 -0.00003 -0.00002 2.08530 A18 2.09837 0.00000 -0.00002 0.00004 0.00003 2.09840 A19 2.09949 -0.00001 0.00000 -0.00001 -0.00001 2.09948 A20 2.10116 0.00000 -0.00001 0.00001 0.00000 2.10116 A21 2.09619 -0.00001 0.00002 -0.00005 -0.00003 2.09615 A22 2.08582 0.00001 0.00000 0.00004 0.00004 2.08586 A23 2.09239 -0.00002 -0.00001 0.00002 0.00001 2.09240 A24 2.07030 0.00000 0.00000 -0.00009 -0.00009 2.07021 A25 2.12049 0.00002 0.00000 0.00007 0.00007 2.12056 D1 3.08757 0.00037 0.00003 -0.00010 -0.00006 3.08750 D2 0.01644 -0.00031 -0.00003 0.00011 0.00008 0.01652 D3 -0.04460 0.00041 0.00005 0.00009 0.00014 -0.04446 D4 -3.11573 -0.00027 -0.00001 0.00030 0.00029 -3.11544 D5 -0.01263 0.00013 0.00003 0.00001 0.00004 -0.01259 D6 3.13975 0.00009 -0.00002 0.00012 0.00010 3.13985 D7 3.11953 0.00008 0.00001 -0.00018 -0.00017 3.11936 D8 -0.01128 0.00004 -0.00004 -0.00007 -0.00011 -0.01138 D9 0.94248 -0.00216 0.00000 0.00000 0.00000 0.94248 D10 -2.26776 -0.00150 0.00006 -0.00020 -0.00014 -2.26790 D11 -0.00736 0.00030 0.00001 -0.00020 -0.00019 -0.00755 D12 3.12981 0.00026 0.00004 -0.00015 -0.00011 3.12970 D13 -3.08210 -0.00033 -0.00004 -0.00001 -0.00005 -3.08216 D14 0.05506 -0.00038 -0.00001 0.00004 0.00003 0.05508 D15 3.02105 0.00000 0.00076 0.00034 0.00110 3.02215 D16 -1.19150 0.00001 0.00074 0.00046 0.00120 -1.19030 D17 0.94466 0.00000 0.00073 0.00035 0.00108 0.94574 D18 -0.00031 0.00006 -0.00002 -0.00002 -0.00005 -0.00036 D19 -3.13790 -0.00002 -0.00004 0.00007 0.00003 -3.13788 D20 3.13042 0.00010 0.00003 -0.00014 -0.00011 3.13031 D21 -0.00717 0.00002 0.00001 -0.00005 -0.00004 -0.00721 D22 0.00953 -0.00007 0.00001 -0.00007 -0.00006 0.00947 D23 -3.13784 -0.00010 -0.00004 0.00015 0.00011 -3.13773 D24 -3.13606 0.00002 0.00003 -0.00017 -0.00014 -3.13620 D25 -0.00025 -0.00002 -0.00002 0.00006 0.00004 -0.00022 D26 -0.00570 -0.00012 -0.00001 0.00019 0.00018 -0.00552 D27 3.14045 -0.00007 -0.00004 0.00014 0.00010 3.14055 D28 -3.14155 -0.00008 0.00004 -0.00003 0.00001 -3.14154 D29 0.00460 -0.00004 0.00001 -0.00009 -0.00007 0.00453 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001865 0.001800 NO RMS Displacement 0.000441 0.001200 YES Predicted change in Energy=-2.382779D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041557 -0.369379 -0.090146 2 6 0 0.025404 -0.297316 1.305946 3 8 0 1.180579 -0.561827 2.006486 4 6 0 2.338760 0.171569 1.623536 5 6 0 -1.260614 -0.152148 -0.734118 6 6 0 -2.414593 0.121103 0.002704 7 6 0 -2.343194 0.176039 1.396524 8 6 0 -1.128050 -0.028756 2.049201 9 1 0 -1.051727 0.010812 3.131477 10 1 0 -3.236057 0.384435 1.980310 11 1 0 -3.361067 0.285839 -0.504389 12 1 0 -1.307902 -0.207441 -1.818705 13 1 0 0.848214 -0.601836 -0.667363 14 1 0 3.110408 -0.074350 2.356731 15 1 0 2.700322 -0.109223 0.625557 16 1 0 2.147316 1.252479 1.642030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399554 0.000000 3 O 2.434445 1.376645 0.000000 4 C 2.982489 2.381666 1.423342 0.000000 5 C 1.395703 2.415942 3.692989 4.314953 0.000000 6 C 2.424972 2.797696 4.172146 5.022351 1.396152 7 C 2.793779 2.417132 3.651504 4.687457 2.412327 8 C 2.423488 1.398216 2.369759 3.498585 2.789204 9 H 3.397623 2.141896 2.564510 3.714181 3.874663 10 H 3.880702 3.399511 4.516943 5.590276 3.399766 11 H 3.408820 3.884015 5.258287 6.085159 2.157896 12 H 2.148899 3.398415 4.577140 5.028997 1.087025 13 H 1.085776 2.159559 2.694724 2.840440 2.157274 14 H 4.001142 3.266667 2.021025 1.092470 5.353992 15 H 2.845665 2.766495 2.102721 1.097967 4.188026 16 H 3.228316 2.649024 2.087849 1.097889 4.385549 6 7 8 9 10 6 C 0.000000 7 C 1.396729 0.000000 8 C 2.421942 1.394455 0.000000 9 H 3.414497 2.169158 1.085685 0.000000 10 H 2.157562 1.086940 2.149225 2.497213 0.000000 11 H 1.086322 2.159072 3.406781 4.316042 2.489795 12 H 2.156441 3.399498 3.876206 4.961609 4.301234 13 H 3.408451 3.879408 3.407896 4.291422 4.966303 14 H 6.008767 5.543146 4.249844 4.234484 6.374150 15 H 5.157843 5.110070 4.085299 4.513526 6.108980 16 H 4.977792 4.624249 3.540533 3.740865 5.463391 11 12 13 14 15 11 H 0.000000 12 H 2.487215 0.000000 13 H 4.304948 2.475878 0.000000 14 H 7.084895 6.080579 3.813254 0.000000 15 H 6.178453 4.695734 2.311841 1.779425 0.000000 16 H 5.990308 5.103585 3.234107 1.788525 1.786971 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9228650 1.5446552 1.2245057 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7301750104 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.75D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000024 -0.000028 0.000033 Rot= 1.000000 0.000024 0.000008 0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.767341846 A.U. after 6 cycles NFock= 6 Conv=0.94D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000427009 0.001572601 -0.000092388 2 6 -0.000467201 -0.002938211 -0.000307710 3 8 -0.000302871 0.002443414 0.001400365 4 6 0.000370001 -0.001074509 -0.001003064 5 6 -0.000018001 0.000000493 0.000000367 6 6 0.000008807 -0.000002822 -0.000016223 7 6 0.000010340 -0.000005463 0.000016133 8 6 -0.000021902 0.000005858 0.000000938 9 1 0.000004399 0.000002841 0.000000118 10 1 -0.000001558 0.000001343 -0.000002291 11 1 -0.000001670 -0.000001652 0.000002714 12 1 0.000000985 -0.000004520 0.000000419 13 1 -0.000001117 -0.000001643 0.000001217 14 1 -0.000001888 0.000001651 0.000000057 15 1 -0.000003907 -0.000000878 0.000001347 16 1 -0.000001426 0.000001497 -0.000002000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002938211 RMS 0.000675961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002153668 RMS 0.000334872 Search for a local minimum. Step number 4 out of a maximum of 80 on scan point 16 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.65D-08 DEPred=-2.38D-08 R= 1.11D+00 Trust test= 1.11D+00 RLast= 2.06D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00317 0.01659 0.02058 0.02120 0.02153 Eigenvalues --- 0.02194 0.02356 0.02459 0.02686 0.02846 Eigenvalues --- 0.10420 0.10604 0.13993 0.15115 0.15802 Eigenvalues --- 0.15985 0.16018 0.16780 0.18121 0.18575 Eigenvalues --- 0.21081 0.22110 0.22608 0.25031 0.27284 Eigenvalues --- 0.33725 0.33978 0.34844 0.35134 0.35172 Eigenvalues --- 0.35280 0.35298 0.35624 0.37189 0.41154 Eigenvalues --- 0.42029 0.43565 0.45556 0.46764 0.48404 Eigenvalues --- 0.511071000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.49759014D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16852 -0.17696 0.00844 Iteration 1 RMS(Cart)= 0.00004380 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64477 -0.00001 -0.00001 -0.00001 -0.00002 2.64476 R2 2.63750 0.00001 0.00001 0.00001 0.00003 2.63752 R3 2.05182 0.00000 0.00000 0.00000 0.00000 2.05182 R4 2.60148 -0.00001 0.00000 -0.00002 -0.00002 2.60146 R5 2.64225 0.00000 0.00001 0.00003 0.00004 2.64228 R6 2.68973 0.00001 0.00001 0.00001 0.00002 2.68975 R7 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R8 2.07486 0.00000 0.00000 -0.00001 -0.00001 2.07485 R9 2.07471 0.00000 0.00000 0.00000 0.00000 2.07471 R10 2.63834 0.00000 -0.00001 -0.00002 -0.00003 2.63831 R11 2.05418 0.00000 0.00000 0.00000 0.00000 2.05418 R12 2.63943 0.00002 0.00001 0.00002 0.00003 2.63947 R13 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R14 2.63514 -0.00001 -0.00001 -0.00002 -0.00003 2.63511 R15 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R16 2.05165 0.00000 0.00000 0.00000 0.00000 2.05165 A1 2.08752 -0.00002 0.00000 0.00001 0.00001 2.08753 A2 2.09684 0.00001 0.00000 0.00000 0.00000 2.09684 A3 2.09879 0.00001 0.00000 -0.00001 -0.00001 2.09878 A4 2.13871 0.00000 0.00000 0.00001 0.00001 2.13872 A5 2.09518 0.00004 0.00000 -0.00001 -0.00001 2.09517 A6 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 A7 2.03407 0.00000 0.00000 0.00000 0.00000 2.03408 A8 1.85271 0.00000 0.00002 -0.00003 -0.00002 1.85269 A9 1.96138 0.00000 0.00000 -0.00003 -0.00003 1.96135 A10 1.94000 0.00000 -0.00002 0.00001 0.00000 1.93999 A11 1.89637 0.00000 0.00001 0.00002 0.00002 1.89640 A12 1.91079 0.00000 0.00000 0.00002 0.00002 1.91081 A13 1.90130 0.00000 -0.00001 0.00002 0.00001 1.90131 A14 2.10469 0.00000 0.00000 -0.00001 0.00000 2.10469 A15 2.08339 0.00000 -0.00001 -0.00001 -0.00002 2.08338 A16 2.09505 0.00000 0.00000 0.00002 0.00002 2.09507 A17 2.08530 0.00001 0.00000 0.00000 0.00000 2.08529 A18 2.09840 0.00000 0.00001 0.00002 0.00002 2.09842 A19 2.09948 -0.00001 0.00000 -0.00002 -0.00002 2.09946 A20 2.10116 0.00000 0.00000 0.00000 0.00000 2.10116 A21 2.09615 0.00000 -0.00001 -0.00002 -0.00003 2.09613 A22 2.08586 0.00000 0.00001 0.00002 0.00002 2.08588 A23 2.09240 -0.00002 0.00000 0.00000 0.00000 2.09240 A24 2.07021 0.00001 -0.00001 -0.00002 -0.00003 2.07018 A25 2.12056 0.00001 0.00001 0.00002 0.00003 2.12060 D1 3.08750 0.00037 -0.00001 0.00000 -0.00002 3.08749 D2 0.01652 -0.00031 0.00002 0.00003 0.00005 0.01657 D3 -0.04446 0.00040 0.00002 -0.00006 -0.00004 -0.04450 D4 -3.11544 -0.00027 0.00005 -0.00002 0.00003 -3.11541 D5 -0.01259 0.00013 0.00000 -0.00003 -0.00003 -0.01262 D6 3.13985 0.00008 0.00002 -0.00004 -0.00002 3.13983 D7 3.11936 0.00009 -0.00003 0.00002 -0.00001 3.11935 D8 -0.01138 0.00004 -0.00001 0.00001 0.00000 -0.01139 D9 0.94248 -0.00215 0.00000 0.00000 0.00000 0.94248 D10 -2.26790 -0.00149 -0.00003 -0.00004 -0.00006 -2.26796 D11 -0.00755 0.00031 -0.00003 0.00002 -0.00001 -0.00756 D12 3.12970 0.00026 -0.00002 0.00001 -0.00001 3.12968 D13 -3.08216 -0.00033 -0.00001 0.00005 0.00005 -3.08211 D14 0.05508 -0.00038 0.00001 0.00004 0.00005 0.05513 D15 3.02215 0.00000 0.00012 -0.00001 0.00011 3.02226 D16 -1.19030 0.00000 0.00014 -0.00003 0.00011 -1.19019 D17 0.94574 0.00000 0.00012 -0.00002 0.00010 0.94584 D18 -0.00036 0.00006 -0.00001 -0.00002 -0.00003 -0.00038 D19 -3.13788 -0.00002 0.00001 -0.00002 -0.00002 -3.13789 D20 3.13031 0.00010 -0.00002 -0.00001 -0.00003 3.13028 D21 -0.00721 0.00002 -0.00001 -0.00001 -0.00002 -0.00723 D22 0.00947 -0.00006 -0.00001 0.00007 0.00006 0.00953 D23 -3.13773 -0.00010 0.00002 -0.00001 0.00001 -3.13773 D24 -3.13620 0.00002 -0.00003 0.00007 0.00005 -3.13615 D25 -0.00022 -0.00002 0.00001 -0.00001 0.00000 -0.00022 D26 -0.00552 -0.00012 0.00003 -0.00007 -0.00004 -0.00556 D27 3.14055 -0.00008 0.00002 -0.00006 -0.00004 3.14051 D28 -3.14154 -0.00008 0.00000 0.00001 0.00001 -3.14153 D29 0.00453 -0.00004 -0.00001 0.00003 0.00001 0.00454 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000162 0.001800 YES RMS Displacement 0.000044 0.001200 YES Predicted change in Energy=-3.157828D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3996 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3957 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0858 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3766 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3982 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4233 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0925 -DE/DX = 0.0 ! ! R8 R(4,15) 1.098 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0979 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3962 -DE/DX = 0.0 ! ! R11 R(5,12) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3967 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0863 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3945 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0857 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.6058 -DE/DX = 0.0 ! ! A2 A(2,1,13) 120.1402 -DE/DX = 0.0 ! ! A3 A(5,1,13) 120.2517 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.5388 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.045 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.2989 -DE/DX = 0.0 ! ! A7 A(2,3,4) 116.5439 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.1522 -DE/DX = 0.0 ! ! A9 A(3,4,15) 112.3789 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.1538 -DE/DX = 0.0 ! ! A11 A(14,4,15) 108.6541 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.4804 -DE/DX = 0.0 ! ! A13 A(15,4,16) 108.9362 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.59 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.3696 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0375 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.4786 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.2295 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.2915 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.3875 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.1008 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.5109 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.8858 -DE/DX = 0.0 ! ! A24 A(2,8,9) 118.6144 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.4993 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 176.9009 -DE/DX = 0.0004 ! ! D2 D(5,1,2,8) 0.9466 -DE/DX = -0.0003 ! ! D3 D(13,1,2,3) -2.5472 -DE/DX = 0.0004 ! ! D4 D(13,1,2,8) -178.5015 -DE/DX = -0.0003 ! ! D5 D(2,1,5,6) -0.7215 -DE/DX = 0.0001 ! ! D6 D(2,1,5,12) 179.9002 -DE/DX = 0.0001 ! ! D7 D(13,1,5,6) 178.726 -DE/DX = 0.0001 ! ! D8 D(13,1,5,12) -0.6522 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 54.0 -DE/DX = -0.0022 ! ! D10 D(8,2,3,4) -129.9409 -DE/DX = -0.0015 ! ! D11 D(1,2,8,7) -0.4324 -DE/DX = 0.0003 ! ! D12 D(1,2,8,9) 179.3183 -DE/DX = 0.0003 ! ! D13 D(3,2,8,7) -176.5946 -DE/DX = -0.0003 ! ! D14 D(3,2,8,9) 3.1561 -DE/DX = -0.0004 ! ! D15 D(2,3,4,14) 173.1566 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -68.1991 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 54.1872 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) -0.0205 -DE/DX = 0.0001 ! ! D19 D(1,5,6,11) -179.7871 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.3536 -DE/DX = 0.0001 ! ! D21 D(12,5,6,11) -0.413 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.5424 -DE/DX = -0.0001 ! ! D23 D(5,6,7,10) -179.7789 -DE/DX = -0.0001 ! ! D24 D(11,6,7,8) -179.6911 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.0124 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) -0.3165 -DE/DX = -0.0001 ! ! D27 D(6,7,8,9) 179.9403 -DE/DX = -0.0001 ! ! D28 D(10,7,8,2) -179.9971 -DE/DX = -0.0001 ! ! D29 D(10,7,8,9) 0.2596 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01528424 RMS(Int)= 0.00480511 Iteration 2 RMS(Cart)= 0.00020195 RMS(Int)= 0.00480286 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00480286 Iteration 1 RMS(Cart)= 0.00627607 RMS(Int)= 0.00196434 Iteration 2 RMS(Cart)= 0.00257103 RMS(Int)= 0.00218884 Iteration 3 RMS(Cart)= 0.00105202 RMS(Int)= 0.00238950 Iteration 4 RMS(Cart)= 0.00043028 RMS(Int)= 0.00248501 Iteration 5 RMS(Cart)= 0.00017596 RMS(Int)= 0.00252600 Iteration 6 RMS(Cart)= 0.00007195 RMS(Int)= 0.00254306 Iteration 7 RMS(Cart)= 0.00002942 RMS(Int)= 0.00255009 Iteration 8 RMS(Cart)= 0.00001203 RMS(Int)= 0.00255297 Iteration 9 RMS(Cart)= 0.00000492 RMS(Int)= 0.00255415 Iteration 10 RMS(Cart)= 0.00000201 RMS(Int)= 0.00255463 Iteration 11 RMS(Cart)= 0.00000082 RMS(Int)= 0.00255483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048423 -0.386171 -0.104003 2 6 0 0.031245 -0.301178 1.290859 3 8 0 1.186297 -0.582221 1.985128 4 6 0 2.337742 0.179697 1.639079 5 6 0 -1.270375 -0.163301 -0.740560 6 6 0 -2.416584 0.124197 0.002623 7 6 0 -2.334703 0.185575 1.395455 8 6 0 -1.116424 -0.024668 2.040469 9 1 0 -1.032800 0.017907 3.122094 10 1 0 -3.222033 0.402340 1.984613 11 1 0 -3.365549 0.292715 -0.498541 12 1 0 -1.326265 -0.226587 -1.824306 13 1 0 0.834458 -0.632024 -0.686242 14 1 0 3.108969 -0.088539 2.364878 15 1 0 2.706706 -0.054459 0.631746 16 1 0 2.133981 1.256718 1.702491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399718 0.000000 3 O 2.434633 1.376640 0.000000 4 C 3.008708 2.381686 1.423410 0.000000 5 C 1.395723 2.416586 3.693251 4.335763 0.000000 6 C 2.424877 2.798636 4.172541 5.028388 1.395984 7 C 2.793268 2.417763 3.651666 4.678796 2.411860 8 C 2.422823 1.398398 2.369905 3.483410 2.788735 9 H 3.397054 2.141828 2.564612 3.685928 3.874194 10 H 3.880189 3.400007 4.516938 5.574949 3.399336 11 H 3.408793 3.884954 5.258652 6.091775 2.157841 12 H 2.148905 3.398919 4.577251 5.058167 1.087030 13 H 1.085783 2.159523 2.694901 2.885458 2.157075 14 H 4.019089 3.266667 2.021039 1.092486 5.369170 15 H 2.870905 2.766477 2.102813 1.098036 4.208592 16 H 3.274964 2.649147 2.087986 1.097959 4.424319 6 7 8 9 10 6 C 0.000000 7 C 1.396586 0.000000 8 C 2.421857 1.394435 0.000000 9 H 3.414272 2.168951 1.085688 0.000000 10 H 2.157405 1.086944 2.149196 2.496876 0.000000 11 H 1.086323 2.159014 3.406738 4.315812 2.489712 12 H 2.156273 3.399071 3.875731 4.961126 4.300854 13 H 3.408178 3.878854 3.407312 4.290977 4.965732 14 H 6.013089 5.536107 4.238309 4.211764 6.361379 15 H 5.164864 5.104574 4.074520 4.493437 6.098267 16 H 4.987965 4.605514 3.510173 3.684892 5.431062 11 12 13 14 15 11 H 0.000000 12 H 2.487168 0.000000 13 H 4.304698 2.475539 0.000000 14 H 7.089704 6.102427 3.844231 0.000000 15 H 6.186304 4.725112 2.361353 1.779528 0.000000 16 H 6.001556 5.158662 3.310914 1.788596 1.787091 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9238969 1.5402341 1.2247437 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6295993447 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.75D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000687 -0.007303 -0.010447 Rot= 1.000000 0.000172 -0.000522 0.000696 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.767101578 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000920830 0.002041460 -0.000029930 2 6 -0.001948770 -0.004367411 -0.000114985 3 8 0.000289876 0.002422641 0.001311968 4 6 0.000318210 -0.000855302 -0.001089436 5 6 0.000194443 0.000038077 -0.000138728 6 6 -0.000029558 -0.000055242 0.000124631 7 6 -0.000181239 0.000160827 0.000073567 8 6 0.000308987 0.000655444 -0.000118155 9 1 -0.000016950 -0.000017800 0.000020312 10 1 -0.000020906 -0.000030547 -0.000001342 11 1 -0.000005687 -0.000007493 0.000002233 12 1 0.000008098 -0.000025175 0.000003311 13 1 0.000245671 -0.000031770 0.000090538 14 1 0.000043132 0.000049176 -0.000008601 15 1 -0.000195124 0.000022872 -0.000173620 16 1 0.000068985 0.000000244 0.000048237 ------------------------------------------------------------------- Cartesian Forces: Max 0.004367411 RMS 0.000894774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002368744 RMS 0.000461947 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 17 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00317 0.01659 0.02058 0.02120 0.02153 Eigenvalues --- 0.02194 0.02356 0.02459 0.02687 0.02846 Eigenvalues --- 0.10421 0.10604 0.13993 0.15115 0.15801 Eigenvalues --- 0.15985 0.16017 0.16780 0.18119 0.18574 Eigenvalues --- 0.21075 0.22109 0.22585 0.25015 0.27280 Eigenvalues --- 0.33725 0.33978 0.34844 0.35134 0.35172 Eigenvalues --- 0.35280 0.35298 0.35624 0.37188 0.41151 Eigenvalues --- 0.42026 0.43565 0.45555 0.46764 0.48403 Eigenvalues --- 0.511051000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.51544753D-05 EMin= 3.16834275D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02240958 RMS(Int)= 0.00047630 Iteration 2 RMS(Cart)= 0.00051263 RMS(Int)= 0.00002016 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00002016 Iteration 1 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64508 -0.00038 0.00000 -0.00062 -0.00061 2.64447 R2 2.63753 -0.00009 0.00000 -0.00017 -0.00017 2.63737 R3 2.05183 0.00016 0.00000 0.00016 0.00016 2.05200 R4 2.60147 0.00015 0.00000 0.00172 0.00172 2.60319 R5 2.64259 -0.00013 0.00000 -0.00077 -0.00077 2.64182 R6 2.68985 0.00006 0.00000 0.00049 0.00049 2.69035 R7 2.06450 0.00001 0.00000 -0.00011 -0.00011 2.06439 R8 2.07499 0.00009 0.00000 -0.00047 -0.00047 2.07452 R9 2.07484 -0.00001 0.00000 0.00032 0.00032 2.07516 R10 2.63803 0.00028 0.00000 0.00056 0.00055 2.63858 R11 2.05419 0.00000 0.00000 -0.00004 -0.00004 2.05415 R12 2.63916 0.00013 0.00000 0.00014 0.00013 2.63930 R13 2.05285 0.00000 0.00000 0.00006 0.00006 2.05291 R14 2.63510 0.00011 0.00000 0.00056 0.00056 2.63566 R15 2.05403 0.00001 0.00000 -0.00001 -0.00001 2.05402 R16 2.05165 0.00002 0.00000 0.00004 0.00004 2.05170 A1 2.08821 -0.00013 0.00000 -0.00036 -0.00035 2.08785 A2 2.09653 -0.00015 0.00000 -0.00138 -0.00138 2.09514 A3 2.09842 0.00028 0.00000 0.00171 0.00170 2.10012 A4 2.13878 -0.00127 0.00000 -0.00451 -0.00460 2.13418 A5 2.09380 0.00047 0.00000 0.00181 0.00175 2.09555 A6 2.04724 0.00089 0.00000 0.00439 0.00432 2.05156 A7 2.03403 -0.00114 0.00000 -0.00418 -0.00418 2.02985 A8 1.85263 0.00016 0.00000 0.00010 0.00010 1.85273 A9 1.96135 -0.00026 0.00000 -0.00029 -0.00029 1.96106 A10 1.94003 0.00006 0.00000 -0.00063 -0.00063 1.93941 A11 1.89643 0.00013 0.00000 0.00164 0.00164 1.89807 A12 1.91079 -0.00007 0.00000 -0.00036 -0.00036 1.91044 A13 1.90131 -0.00002 0.00000 -0.00040 -0.00040 1.90091 A14 2.10474 -0.00011 0.00000 -0.00076 -0.00076 2.10398 A15 2.08336 0.00004 0.00000 0.00056 0.00056 2.08392 A16 2.09502 0.00007 0.00000 0.00021 0.00021 2.09523 A17 2.08501 0.00012 0.00000 0.00087 0.00086 2.08587 A18 2.09856 -0.00006 0.00000 -0.00024 -0.00023 2.09833 A19 2.09960 -0.00006 0.00000 -0.00062 -0.00062 2.09898 A20 2.10124 -0.00015 0.00000 -0.00032 -0.00032 2.10092 A21 2.09610 0.00006 0.00000 -0.00030 -0.00030 2.09581 A22 2.08584 0.00009 0.00000 0.00061 0.00061 2.08645 A23 2.09310 -0.00020 0.00000 -0.00103 -0.00102 2.09208 A24 2.06984 0.00012 0.00000 0.00059 0.00058 2.07042 A25 2.12024 0.00009 0.00000 0.00043 0.00043 2.12067 D1 3.07677 0.00073 0.00000 0.01219 0.01214 3.08891 D2 0.02565 -0.00057 0.00000 -0.01064 -0.01064 0.01501 D3 -0.05633 0.00078 0.00000 0.01611 0.01607 -0.04026 D4 -3.10745 -0.00052 0.00000 -0.00671 -0.00671 -3.11416 D5 -0.01631 0.00023 0.00000 0.00469 0.00468 -0.01163 D6 3.13740 0.00016 0.00000 0.00378 0.00378 3.14118 D7 3.11679 0.00018 0.00000 0.00074 0.00072 3.11750 D8 -0.01269 0.00011 0.00000 -0.00017 -0.00018 -0.01287 D9 1.00531 -0.00237 0.00000 0.00000 0.00000 1.00531 D10 -2.22448 -0.00112 0.00000 0.02214 0.02213 -2.20235 D11 -0.01658 0.00056 0.00000 0.01078 0.01079 -0.00579 D12 3.12197 0.00045 0.00000 0.00800 0.00802 3.13000 D13 -3.07236 -0.00056 0.00000 -0.01042 -0.01048 -3.08284 D14 0.06620 -0.00067 0.00000 -0.01320 -0.01325 0.05295 D15 3.02225 0.00013 0.00000 0.04524 0.04524 3.06749 D16 -1.19019 0.00025 0.00000 0.04713 0.04713 -1.14306 D17 0.94587 0.00009 0.00000 0.04595 0.04595 0.99182 D18 -0.00218 0.00013 0.00000 0.00118 0.00118 -0.00099 D19 -3.13726 -0.00003 0.00000 -0.00043 -0.00042 -3.13769 D20 3.12722 0.00020 0.00000 0.00210 0.00209 3.12931 D21 -0.00787 0.00004 0.00000 0.00049 0.00049 -0.00738 D22 0.01140 -0.00015 0.00000 -0.00107 -0.00106 0.01033 D23 -3.13476 -0.00017 0.00000 -0.00225 -0.00225 -3.13701 D24 -3.13671 0.00001 0.00000 0.00054 0.00055 -3.13616 D25 0.00032 -0.00001 0.00000 -0.00064 -0.00064 -0.00032 D26 -0.00203 -0.00020 0.00000 -0.00492 -0.00493 -0.00695 D27 -3.14050 -0.00009 0.00000 -0.00205 -0.00207 3.14062 D28 -3.13908 -0.00018 0.00000 -0.00375 -0.00374 3.14036 D29 0.00563 -0.00007 0.00000 -0.00088 -0.00089 0.00474 Item Value Threshold Converged? Maximum Force 0.001270 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.088698 0.001800 NO RMS Displacement 0.022446 0.001200 NO Predicted change in Energy=-3.790121D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045787 -0.398525 -0.099858 2 6 0 0.029298 -0.315795 1.295071 3 8 0 1.188568 -0.589724 1.986953 4 6 0 2.330057 0.185960 1.637452 5 6 0 -1.264877 -0.170469 -0.739865 6 6 0 -2.410887 0.125388 0.000891 7 6 0 -2.331786 0.191366 1.393744 8 6 0 -1.115805 -0.023984 2.042041 9 1 0 -1.033184 0.023746 3.123551 10 1 0 -3.219057 0.416750 1.979741 11 1 0 -3.357898 0.298408 -0.502500 12 1 0 -1.318955 -0.235295 -1.823592 13 1 0 0.838290 -0.650312 -0.677893 14 1 0 3.121866 -0.109565 2.329626 15 1 0 2.668165 -0.007522 0.611106 16 1 0 2.128236 1.259572 1.749312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399395 0.000000 3 O 2.432071 1.377550 0.000000 4 C 3.000751 2.379596 1.423670 0.000000 5 C 1.395636 2.415982 3.691978 4.324608 0.000000 6 C 2.424527 2.797150 4.172757 5.015830 1.396277 7 C 2.793673 2.416954 3.654434 4.668212 2.412779 8 C 2.423417 1.397991 2.373443 3.475879 2.789745 9 H 3.397592 2.141844 2.569899 3.680515 3.875227 10 H 3.880599 3.399589 4.521083 5.564449 3.399985 11 H 3.408506 3.883504 5.258945 6.078229 2.157991 12 H 2.149154 3.398577 4.575319 5.046938 1.087011 13 H 1.085870 2.158461 2.688451 2.878462 2.158102 14 H 4.002489 3.267539 2.021292 1.092429 5.354344 15 H 2.832647 2.743439 2.102647 1.097788 4.161790 16 H 3.300772 2.663392 2.087905 1.098129 4.444574 6 7 8 9 10 6 C 0.000000 7 C 1.396656 0.000000 8 C 2.421950 1.394731 0.000000 9 H 3.414587 2.169493 1.085711 0.000000 10 H 2.157285 1.086941 2.149836 2.498158 0.000000 11 H 1.086355 2.158727 3.406700 4.316015 2.488936 12 H 2.156652 3.399870 3.876731 4.962157 4.301267 13 H 3.408755 3.879367 3.407171 4.290425 4.966257 14 H 6.007460 5.541549 4.248281 4.232320 6.372341 15 H 5.117304 5.064740 4.045526 4.473627 6.059089 16 H 4.994696 4.599923 3.501001 3.662017 5.418209 11 12 13 14 15 11 H 0.000000 12 H 2.487451 0.000000 13 H 4.305674 2.477615 0.000000 14 H 7.083412 6.081606 3.814748 0.000000 15 H 6.135727 4.677261 2.328764 1.780328 0.000000 16 H 6.007675 5.184921 3.347080 1.788464 1.786775 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9075970 1.5439354 1.2281595 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7217879159 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.75D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.002813 -0.008592 0.001302 Rot= 1.000000 0.000848 0.000243 0.000394 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.767141086 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000318193 0.001225493 -0.000144089 2 6 -0.000570841 -0.002196541 -0.000200324 3 8 -0.000208546 0.001811145 0.001072556 4 6 0.000207323 -0.000849026 -0.000696930 5 6 0.000131852 -0.000024713 0.000015568 6 6 -0.000051410 -0.000012232 0.000104152 7 6 -0.000038091 0.000072761 -0.000071393 8 6 0.000116953 -0.000050023 -0.000010218 9 1 -0.000035616 -0.000001903 0.000007013 10 1 0.000017193 -0.000002402 0.000024920 11 1 0.000012815 -0.000016523 -0.000010775 12 1 -0.000006266 0.000004323 -0.000000357 13 1 0.000040480 -0.000013670 -0.000004504 14 1 0.000058101 0.000037820 -0.000015170 15 1 -0.000006015 0.000012690 -0.000046702 16 1 0.000013873 0.000002802 -0.000023748 ------------------------------------------------------------------- Cartesian Forces: Max 0.002196541 RMS 0.000512574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001669980 RMS 0.000262161 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 17 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.95D-05 DEPred=-3.79D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 8.98D-02 DXNew= 5.0454D-01 2.6951D-01 Trust test= 1.04D+00 RLast= 8.98D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00320 0.01657 0.02055 0.02120 0.02150 Eigenvalues --- 0.02194 0.02360 0.02465 0.02641 0.02837 Eigenvalues --- 0.10418 0.10606 0.13980 0.15077 0.15801 Eigenvalues --- 0.15983 0.16016 0.16789 0.18142 0.18560 Eigenvalues --- 0.21051 0.22108 0.22602 0.24925 0.26799 Eigenvalues --- 0.33718 0.33978 0.34844 0.35133 0.35172 Eigenvalues --- 0.35279 0.35297 0.35582 0.37225 0.41153 Eigenvalues --- 0.42031 0.43570 0.45555 0.46740 0.48425 Eigenvalues --- 0.509451000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.49434560D-07 EMin= 3.20360159D-03 Quartic linear search produced a step of 0.04793. Iteration 1 RMS(Cart)= 0.00095881 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000102 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64447 -0.00002 -0.00003 0.00008 0.00006 2.64453 R2 2.63737 -0.00009 -0.00001 -0.00023 -0.00024 2.63713 R3 2.05200 0.00004 0.00001 0.00007 0.00007 2.05207 R4 2.60319 0.00000 0.00008 0.00007 0.00015 2.60334 R5 2.64182 -0.00008 -0.00004 -0.00022 -0.00026 2.64156 R6 2.69035 -0.00003 0.00002 -0.00007 -0.00005 2.69030 R7 2.06439 0.00002 -0.00001 0.00006 0.00006 2.06445 R8 2.07452 0.00004 -0.00002 0.00012 0.00010 2.07462 R9 2.07516 0.00000 0.00002 -0.00002 -0.00001 2.07515 R10 2.63858 0.00008 0.00003 0.00019 0.00021 2.63879 R11 2.05415 0.00000 0.00000 0.00000 0.00000 2.05415 R12 2.63930 -0.00003 0.00001 -0.00015 -0.00014 2.63916 R13 2.05291 -0.00001 0.00000 -0.00002 -0.00002 2.05289 R14 2.63566 0.00001 0.00003 0.00008 0.00010 2.63576 R15 2.05402 0.00000 0.00000 -0.00001 -0.00001 2.05401 R16 2.05170 0.00000 0.00000 0.00000 0.00001 2.05170 A1 2.08785 -0.00005 -0.00002 -0.00014 -0.00015 2.08770 A2 2.09514 0.00001 -0.00007 -0.00004 -0.00010 2.09504 A3 2.10012 0.00005 0.00008 0.00017 0.00025 2.10038 A4 2.13418 -0.00012 -0.00022 -0.00025 -0.00048 2.13370 A5 2.09555 0.00010 0.00008 0.00021 0.00030 2.09585 A6 2.05156 0.00005 0.00021 0.00003 0.00023 2.05179 A7 2.02985 -0.00012 -0.00020 -0.00023 -0.00043 2.02942 A8 1.85273 0.00011 0.00000 0.00062 0.00063 1.85336 A9 1.96106 -0.00003 -0.00001 -0.00012 -0.00013 1.96093 A10 1.93941 0.00001 -0.00003 0.00000 -0.00003 1.93938 A11 1.89807 -0.00002 0.00008 -0.00011 -0.00003 1.89804 A12 1.91044 -0.00003 -0.00002 -0.00007 -0.00008 1.91036 A13 1.90091 -0.00004 -0.00002 -0.00032 -0.00033 1.90058 A14 2.10398 0.00000 -0.00004 -0.00001 -0.00004 2.10393 A15 2.08392 0.00001 0.00003 0.00010 0.00013 2.08405 A16 2.09523 -0.00001 0.00001 -0.00010 -0.00009 2.09515 A17 2.08587 0.00002 0.00004 0.00007 0.00011 2.08598 A18 2.09833 -0.00003 -0.00001 -0.00016 -0.00017 2.09816 A19 2.09898 0.00001 -0.00003 0.00009 0.00006 2.09903 A20 2.10092 -0.00002 -0.00002 -0.00004 -0.00006 2.10086 A21 2.09581 0.00004 -0.00001 0.00022 0.00021 2.09601 A22 2.08645 -0.00002 0.00003 -0.00017 -0.00014 2.08631 A23 2.09208 -0.00004 -0.00005 -0.00009 -0.00014 2.09194 A24 2.07042 0.00005 0.00003 0.00032 0.00035 2.07076 A25 2.12067 -0.00002 0.00002 -0.00022 -0.00020 2.12047 D1 3.08891 0.00029 0.00058 -0.00013 0.00045 3.08936 D2 0.01501 -0.00025 -0.00051 0.00002 -0.00049 0.01452 D3 -0.04026 0.00033 0.00077 0.00003 0.00080 -0.03946 D4 -3.11416 -0.00021 -0.00032 0.00018 -0.00014 -3.11431 D5 -0.01163 0.00010 0.00022 0.00016 0.00038 -0.01125 D6 3.14118 0.00007 0.00018 0.00007 0.00025 3.14143 D7 3.11750 0.00007 0.00003 0.00000 0.00003 3.11754 D8 -0.01287 0.00003 -0.00001 -0.00009 -0.00010 -0.01297 D9 1.00531 -0.00167 0.00000 0.00000 0.00000 1.00531 D10 -2.20235 -0.00114 0.00106 -0.00014 0.00092 -2.20143 D11 -0.00579 0.00023 0.00052 -0.00057 -0.00006 -0.00585 D12 3.13000 0.00021 0.00038 -0.00024 0.00015 3.13015 D13 -3.08284 -0.00028 -0.00050 -0.00042 -0.00093 -3.08377 D14 0.05295 -0.00030 -0.00064 -0.00008 -0.00072 0.05223 D15 3.06749 0.00001 0.00217 -0.00111 0.00106 3.06855 D16 -1.14306 0.00004 0.00226 -0.00092 0.00134 -1.14172 D17 0.99182 -0.00003 0.00220 -0.00141 0.00080 0.99261 D18 -0.00099 0.00005 0.00006 0.00022 0.00027 -0.00072 D19 -3.13769 -0.00002 -0.00002 0.00010 0.00008 -3.13760 D20 3.12931 0.00009 0.00010 0.00030 0.00040 3.12971 D21 -0.00738 0.00002 0.00002 0.00019 0.00021 -0.00717 D22 0.01033 -0.00007 -0.00005 -0.00077 -0.00082 0.00951 D23 -3.13701 -0.00008 -0.00011 -0.00008 -0.00019 -3.13719 D24 -3.13616 0.00000 0.00003 -0.00066 -0.00063 -3.13679 D25 -0.00032 -0.00001 -0.00003 0.00004 0.00001 -0.00031 D26 -0.00695 -0.00007 -0.00024 0.00095 0.00072 -0.00623 D27 3.14062 -0.00005 -0.00010 0.00060 0.00050 3.14112 D28 3.14036 -0.00006 -0.00018 0.00026 0.00008 3.14044 D29 0.00474 -0.00003 -0.00004 -0.00009 -0.00013 0.00461 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.003474 0.001800 NO RMS Displacement 0.000959 0.001200 YES Predicted change in Energy=-2.606668D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045524 -0.398991 -0.099617 2 6 0 0.029084 -0.316575 1.295386 3 8 0 1.188607 -0.590387 1.987050 4 6 0 2.329437 0.186099 1.637277 5 6 0 -1.264354 -0.170684 -0.739750 6 6 0 -2.410448 0.125552 0.000935 7 6 0 -2.331546 0.191959 1.393703 8 6 0 -1.115802 -0.024314 2.042257 9 1 0 -1.033583 0.023310 3.123806 10 1 0 -3.218717 0.417785 1.979676 11 1 0 -3.357291 0.298685 -0.502709 12 1 0 -1.318410 -0.235431 -1.823483 13 1 0 0.838752 -0.651050 -0.677302 14 1 0 3.122497 -0.109465 2.328047 15 1 0 2.666327 -0.006004 0.610214 16 1 0 2.127213 1.259510 1.750292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399425 0.000000 3 O 2.431848 1.377630 0.000000 4 C 2.999928 2.379327 1.423645 0.000000 5 C 1.395508 2.415790 3.691694 4.323527 0.000000 6 C 2.424484 2.796854 4.172579 5.014757 1.396389 7 C 2.793765 2.416784 3.654531 4.667347 2.412889 8 C 2.423531 1.397854 2.373560 3.475335 2.789813 9 H 3.397801 2.141939 2.570402 3.680512 3.875300 10 H 3.880687 3.399374 4.521169 5.563535 3.400163 11 H 3.408378 3.883198 5.258758 6.077096 2.157981 12 H 2.149118 3.398480 4.575072 5.045923 1.087010 13 H 1.085909 2.158456 2.687908 2.877540 2.158172 14 H 4.001716 3.267796 2.021756 1.092458 5.353465 15 H 2.830624 2.742438 2.102578 1.097842 4.159299 16 H 3.300541 2.663293 2.087859 1.098125 4.443927 6 7 8 9 10 6 C 0.000000 7 C 1.396581 0.000000 8 C 2.421893 1.394786 0.000000 9 H 3.414459 2.169425 1.085714 0.000000 10 H 2.157340 1.086938 2.149795 2.497890 0.000000 11 H 1.086345 2.158686 3.406678 4.315908 2.489101 12 H 2.156700 3.399911 3.876799 4.962231 4.301381 13 H 3.408873 3.879500 3.407211 4.290550 4.966387 14 H 6.007010 5.541700 4.248778 4.233658 6.372625 15 H 5.114897 5.062783 4.044204 4.473067 6.057125 16 H 4.993644 4.598625 3.500086 3.661333 5.416649 11 12 13 14 15 11 H 0.000000 12 H 2.487320 0.000000 13 H 4.305724 2.477866 0.000000 14 H 7.082897 6.080520 3.813257 0.000000 15 H 6.133140 4.674788 2.326760 1.780378 0.000000 16 H 6.006579 5.184499 3.347175 1.788431 1.786602 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9063761 1.5443471 1.2284639 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7345739202 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.75D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000187 -0.000375 0.000156 Rot= 1.000000 0.000009 0.000016 0.000037 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.767141358 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000329259 0.001178712 -0.000098935 2 6 -0.000391398 -0.002158690 -0.000217796 3 8 -0.000212413 0.001782849 0.001102424 4 6 0.000241387 -0.000807144 -0.000775934 5 6 0.000020489 -0.000006026 0.000010553 6 6 -0.000019145 0.000012960 0.000025858 7 6 -0.000021738 -0.000011061 -0.000031548 8 6 0.000032558 -0.000011655 0.000000728 9 1 -0.000005237 0.000002952 -0.000001084 10 1 0.000006018 0.000000225 0.000008108 11 1 0.000004300 -0.000002337 -0.000008728 12 1 -0.000006037 -0.000001850 -0.000000424 13 1 0.000004999 -0.000002029 0.000001320 14 1 0.000004612 0.000003488 -0.000004137 15 1 0.000004311 0.000006736 -0.000004891 16 1 0.000008035 0.000012873 -0.000005515 ------------------------------------------------------------------- Cartesian Forces: Max 0.002158690 RMS 0.000502581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001632136 RMS 0.000253898 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 17 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.73D-07 DEPred=-2.61D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 3.33D-03 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00313 0.01655 0.02064 0.02120 0.02145 Eigenvalues --- 0.02196 0.02367 0.02524 0.02758 0.02929 Eigenvalues --- 0.10449 0.10554 0.14019 0.14097 0.15818 Eigenvalues --- 0.15971 0.16007 0.16730 0.18210 0.18429 Eigenvalues --- 0.21234 0.22139 0.22369 0.24698 0.26240 Eigenvalues --- 0.33561 0.34030 0.34831 0.35126 0.35172 Eigenvalues --- 0.35264 0.35289 0.35496 0.36770 0.41184 Eigenvalues --- 0.42032 0.43683 0.45548 0.46722 0.48775 Eigenvalues --- 0.503231000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.51499377D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05515 -0.05515 Iteration 1 RMS(Cart)= 0.00026680 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64453 -0.00001 0.00000 0.00000 0.00001 2.64454 R2 2.63713 -0.00001 -0.00001 -0.00001 -0.00002 2.63710 R3 2.05207 0.00000 0.00000 0.00000 0.00001 2.05208 R4 2.60334 0.00000 0.00001 0.00002 0.00003 2.60337 R5 2.64156 -0.00002 -0.00001 -0.00004 -0.00005 2.64151 R6 2.69030 -0.00003 0.00000 -0.00008 -0.00009 2.69021 R7 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R8 2.07462 0.00000 0.00001 0.00001 0.00001 2.07464 R9 2.07515 0.00001 0.00000 0.00003 0.00003 2.07519 R10 2.63879 0.00002 0.00001 0.00003 0.00004 2.63883 R11 2.05415 0.00000 0.00000 0.00000 0.00000 2.05416 R12 2.63916 -0.00001 -0.00001 -0.00004 -0.00005 2.63911 R13 2.05289 0.00000 0.00000 0.00000 0.00000 2.05289 R14 2.63576 0.00002 0.00001 0.00005 0.00005 2.63582 R15 2.05401 0.00000 0.00000 0.00000 0.00000 2.05401 R16 2.05170 0.00000 0.00000 0.00000 0.00000 2.05170 A1 2.08770 -0.00002 -0.00001 -0.00003 -0.00004 2.08766 A2 2.09504 0.00001 -0.00001 0.00001 0.00000 2.09504 A3 2.10038 0.00001 0.00001 0.00002 0.00003 2.10041 A4 2.13370 -0.00001 -0.00003 -0.00001 -0.00004 2.13367 A5 2.09585 0.00003 0.00002 0.00000 0.00001 2.09586 A6 2.05179 0.00001 0.00001 0.00001 0.00002 2.05181 A7 2.02942 -0.00002 -0.00002 -0.00004 -0.00007 2.02936 A8 1.85336 0.00000 0.00003 0.00000 0.00004 1.85340 A9 1.96093 0.00000 -0.00001 0.00005 0.00004 1.96097 A10 1.93938 0.00001 0.00000 0.00010 0.00010 1.93947 A11 1.89804 -0.00001 0.00000 -0.00005 -0.00005 1.89799 A12 1.91036 -0.00001 0.00000 -0.00003 -0.00003 1.91032 A13 1.90058 -0.00001 -0.00002 -0.00008 -0.00009 1.90048 A14 2.10393 0.00001 0.00000 0.00005 0.00005 2.10398 A15 2.08405 0.00000 0.00001 0.00002 0.00002 2.08407 A16 2.09515 -0.00001 0.00000 -0.00006 -0.00007 2.09508 A17 2.08598 0.00000 0.00001 -0.00004 -0.00003 2.08595 A18 2.09816 -0.00001 -0.00001 -0.00006 -0.00006 2.09809 A19 2.09903 0.00001 0.00000 0.00009 0.00009 2.09913 A20 2.10086 0.00000 0.00000 0.00000 -0.00001 2.10085 A21 2.09601 0.00001 0.00001 0.00007 0.00008 2.09609 A22 2.08631 -0.00001 -0.00001 -0.00007 -0.00007 2.08623 A23 2.09194 -0.00001 -0.00001 0.00002 0.00001 2.09196 A24 2.07076 0.00001 0.00002 0.00003 0.00004 2.07081 A25 2.12047 0.00000 -0.00001 -0.00005 -0.00006 2.12041 D1 3.08936 0.00028 0.00002 0.00002 0.00004 3.08940 D2 0.01452 -0.00023 -0.00003 0.00017 0.00015 0.01467 D3 -0.03946 0.00030 0.00004 -0.00006 -0.00002 -0.03948 D4 -3.11431 -0.00020 -0.00001 0.00009 0.00009 -3.11422 D5 -0.01125 0.00009 0.00002 -0.00007 -0.00005 -0.01130 D6 3.14143 0.00006 0.00001 -0.00007 -0.00006 3.14137 D7 3.11754 0.00007 0.00000 0.00001 0.00001 3.11754 D8 -0.01297 0.00003 -0.00001 0.00000 0.00000 -0.01297 D9 1.00531 -0.00163 0.00000 0.00000 0.00000 1.00531 D10 -2.20143 -0.00114 0.00005 -0.00016 -0.00010 -2.20154 D11 -0.00585 0.00023 0.00000 -0.00008 -0.00009 -0.00593 D12 3.13015 0.00020 0.00001 -0.00007 -0.00006 3.13009 D13 -3.08377 -0.00025 -0.00005 0.00007 0.00002 -3.08375 D14 0.05223 -0.00029 -0.00004 0.00008 0.00004 0.05227 D15 3.06855 0.00000 0.00006 0.00064 0.00069 3.06924 D16 -1.14172 0.00000 0.00007 0.00060 0.00068 -1.14104 D17 0.99261 0.00000 0.00004 0.00061 0.00066 0.99327 D18 -0.00072 0.00004 0.00002 -0.00012 -0.00011 -0.00082 D19 -3.13760 -0.00002 0.00000 -0.00003 -0.00002 -3.13763 D20 3.12971 0.00008 0.00002 -0.00012 -0.00009 3.12962 D21 -0.00717 0.00002 0.00001 -0.00002 -0.00001 -0.00718 D22 0.00951 -0.00004 -0.00005 0.00021 0.00017 0.00968 D23 -3.13719 -0.00008 -0.00001 0.00004 0.00003 -3.13716 D24 -3.13679 0.00002 -0.00003 0.00012 0.00008 -3.13671 D25 -0.00031 -0.00002 0.00000 -0.00005 -0.00005 -0.00036 D26 -0.00623 -0.00009 0.00004 -0.00011 -0.00007 -0.00631 D27 3.14112 -0.00006 0.00003 -0.00013 -0.00010 3.14102 D28 3.14044 -0.00006 0.00000 0.00006 0.00006 3.14050 D29 0.00461 -0.00003 -0.00001 0.00004 0.00004 0.00464 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000931 0.001800 YES RMS Displacement 0.000267 0.001200 YES Predicted change in Energy=-1.490324D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3994 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3955 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0859 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3776 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3979 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4236 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0925 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0978 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0981 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3964 -DE/DX = 0.0 ! ! R11 R(5,12) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3966 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0863 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3948 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0857 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.6163 -DE/DX = 0.0 ! ! A2 A(2,1,13) 120.037 -DE/DX = 0.0 ! ! A3 A(5,1,13) 120.3427 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.2523 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.0833 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.5591 -DE/DX = 0.0 ! ! A7 A(2,3,4) 116.2774 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.1895 -DE/DX = 0.0 ! ! A9 A(3,4,15) 112.3531 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.118 -DE/DX = 0.0 ! ! A11 A(14,4,15) 108.7497 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.4553 -DE/DX = 0.0 ! ! A13 A(15,4,16) 108.895 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.5465 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.4074 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.043 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.5181 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.2156 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.2657 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.3703 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0926 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.5365 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.8595 -DE/DX = 0.0 ! ! A24 A(2,8,9) 118.6459 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.4938 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 177.0073 -DE/DX = 0.0003 ! ! D2 D(5,1,2,8) 0.8319 -DE/DX = -0.0002 ! ! D3 D(13,1,2,3) -2.2611 -DE/DX = 0.0003 ! ! D4 D(13,1,2,8) -178.4365 -DE/DX = -0.0002 ! ! D5 D(2,1,5,6) -0.6446 -DE/DX = 0.0001 ! ! D6 D(2,1,5,12) 179.9907 -DE/DX = 0.0001 ! ! D7 D(13,1,5,6) 178.6216 -DE/DX = 0.0001 ! ! D8 D(13,1,5,12) -0.7431 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 57.6 -DE/DX = -0.0016 ! ! D10 D(8,2,3,4) -126.1328 -DE/DX = -0.0011 ! ! D11 D(1,2,8,7) -0.335 -DE/DX = 0.0002 ! ! D12 D(1,2,8,9) 179.3442 -DE/DX = 0.0002 ! ! D13 D(3,2,8,7) -176.6868 -DE/DX = -0.0003 ! ! D14 D(3,2,8,9) 2.9925 -DE/DX = -0.0003 ! ! D15 D(2,3,4,14) 175.8148 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -65.4156 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 56.8726 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) -0.0412 -DE/DX = 0.0 ! ! D19 D(1,5,6,11) -179.7715 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.3195 -DE/DX = 0.0001 ! ! D21 D(12,5,6,11) -0.4108 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.5448 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) -179.7479 -DE/DX = -0.0001 ! ! D24 D(11,6,7,8) -179.725 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.0177 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) -0.3572 -DE/DX = -0.0001 ! ! D27 D(6,7,8,9) 179.9729 -DE/DX = -0.0001 ! ! D28 D(10,7,8,2) 179.9339 -DE/DX = -0.0001 ! ! D29 D(10,7,8,9) 0.264 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01542869 RMS(Int)= 0.00480560 Iteration 2 RMS(Cart)= 0.00019842 RMS(Int)= 0.00480337 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00480337 Iteration 1 RMS(Cart)= 0.00633578 RMS(Int)= 0.00196504 Iteration 2 RMS(Cart)= 0.00259591 RMS(Int)= 0.00218964 Iteration 3 RMS(Cart)= 0.00106242 RMS(Int)= 0.00239045 Iteration 4 RMS(Cart)= 0.00043464 RMS(Int)= 0.00248605 Iteration 5 RMS(Cart)= 0.00017779 RMS(Int)= 0.00252708 Iteration 6 RMS(Cart)= 0.00007272 RMS(Int)= 0.00254417 Iteration 7 RMS(Cart)= 0.00002974 RMS(Int)= 0.00255121 Iteration 8 RMS(Cart)= 0.00001216 RMS(Int)= 0.00255410 Iteration 9 RMS(Cart)= 0.00000498 RMS(Int)= 0.00255528 Iteration 10 RMS(Cart)= 0.00000203 RMS(Int)= 0.00255576 Iteration 11 RMS(Cart)= 0.00000083 RMS(Int)= 0.00255596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052595 -0.415429 -0.113925 2 6 0 0.035255 -0.319647 1.279624 3 8 0 1.194767 -0.609381 1.964836 4 6 0 2.328142 0.193955 1.653539 5 6 0 -1.274499 -0.182085 -0.746321 6 6 0 -2.412500 0.128235 0.000812 7 6 0 -2.322620 0.201425 1.392396 8 6 0 -1.103513 -0.019688 2.033008 9 1 0 -1.013697 0.031284 3.113800 10 1 0 -3.203949 0.435470 1.983938 11 1 0 -3.361929 0.304682 -0.496783 12 1 0 -1.337669 -0.255111 -1.829041 13 1 0 0.824504 -0.680696 -0.696640 14 1 0 3.121745 -0.121995 2.334620 15 1 0 2.671318 0.049607 0.620665 16 1 0 2.113481 1.259373 1.811254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399596 0.000000 3 O 2.432031 1.377654 0.000000 4 C 3.027075 2.379271 1.423655 0.000000 5 C 1.395501 2.416367 3.691914 4.345084 0.000000 6 C 2.424436 2.797760 4.172990 5.020907 1.396264 7 C 2.793300 2.417397 3.654738 4.658094 2.412416 8 C 2.422884 1.397983 2.373706 3.459176 2.789316 9 H 3.397275 2.141881 2.570580 3.650576 3.874800 10 H 3.880218 3.399810 4.521149 5.547208 3.399775 11 H 3.408347 3.884104 5.259140 6.083835 2.157910 12 H 2.149126 3.398953 4.575177 5.076238 1.087017 13 H 1.085921 2.158446 2.688054 2.923916 2.157983 14 H 4.019690 3.267798 2.021763 1.092475 5.368684 15 H 2.859297 2.742153 2.102680 1.097924 4.182320 16 H 3.347112 2.663636 2.088029 1.098211 4.483012 6 7 8 9 10 6 C 0.000000 7 C 1.396403 0.000000 8 C 2.421807 1.394811 0.000000 9 H 3.414198 2.169207 1.085714 0.000000 10 H 2.157215 1.086941 2.149746 2.497431 0.000000 11 H 1.086346 2.158662 3.406685 4.315698 2.489185 12 H 2.156520 3.399443 3.876297 4.961719 4.301014 13 H 3.408666 3.878994 3.406635 4.290145 4.965859 14 H 6.011418 5.534753 4.237244 4.210996 6.359886 15 H 5.122070 5.055496 4.030988 4.449201 6.043688 16 H 5.004166 4.579704 3.469038 3.603341 5.383651 11 12 13 14 15 11 H 0.000000 12 H 2.487149 0.000000 13 H 4.305477 2.477589 0.000000 14 H 7.087801 6.102472 3.844217 0.000000 15 H 6.141158 4.708066 2.383140 1.780442 0.000000 16 H 6.018188 5.239833 3.422699 1.788487 1.786678 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9079293 1.5399465 1.2286195 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6354819706 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.75D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000802 -0.006917 -0.010896 Rot= 1.000000 0.000201 -0.000543 0.000654 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766953888 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000872880 0.001657122 -0.000025092 2 6 -0.001810525 -0.003630137 0.000029574 3 8 0.000369432 0.001788158 0.000892424 4 6 0.000198349 -0.000584724 -0.000787213 5 6 0.000156878 0.000042306 -0.000126694 6 6 -0.000018619 -0.000060498 0.000104650 7 6 -0.000160952 0.000174483 0.000085318 8 6 0.000282492 0.000656988 -0.000128833 9 1 -0.000025431 -0.000025278 0.000024077 10 1 -0.000019256 -0.000032184 0.000002721 11 1 -0.000003495 -0.000008147 -0.000000576 12 1 0.000007604 -0.000022730 0.000003923 13 1 0.000250617 -0.000013603 0.000105709 14 1 0.000039423 0.000049382 0.000001750 15 1 -0.000201575 0.000006533 -0.000202254 16 1 0.000062177 0.000002330 0.000020518 ------------------------------------------------------------------- Cartesian Forces: Max 0.003630137 RMS 0.000734759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001900717 RMS 0.000409126 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 18 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00313 0.01655 0.02064 0.02120 0.02145 Eigenvalues --- 0.02196 0.02367 0.02525 0.02759 0.02929 Eigenvalues --- 0.10448 0.10553 0.14019 0.14097 0.15818 Eigenvalues --- 0.15971 0.16007 0.16731 0.18210 0.18428 Eigenvalues --- 0.21229 0.22139 0.22348 0.24676 0.26240 Eigenvalues --- 0.33561 0.34030 0.34831 0.35126 0.35172 Eigenvalues --- 0.35264 0.35289 0.35496 0.36769 0.41181 Eigenvalues --- 0.42029 0.43683 0.45548 0.46722 0.48773 Eigenvalues --- 0.503221000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.12985158D-05 EMin= 3.13290558D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02112960 RMS(Int)= 0.00040630 Iteration 2 RMS(Cart)= 0.00044240 RMS(Int)= 0.00002025 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00002025 Iteration 1 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64485 -0.00039 0.00000 -0.00044 -0.00044 2.64442 R2 2.63711 -0.00007 0.00000 -0.00052 -0.00052 2.63659 R3 2.05209 0.00015 0.00000 0.00026 0.00026 2.05235 R4 2.60339 0.00009 0.00000 0.00181 0.00181 2.60520 R5 2.64181 -0.00010 0.00000 -0.00134 -0.00133 2.64048 R6 2.69032 -0.00001 0.00000 -0.00032 -0.00032 2.69000 R7 2.06448 0.00002 0.00000 -0.00003 -0.00003 2.06445 R8 2.07478 0.00013 0.00000 -0.00007 -0.00007 2.07470 R9 2.07532 -0.00001 0.00000 0.00048 0.00048 2.07580 R10 2.63856 0.00026 0.00000 0.00101 0.00100 2.63956 R11 2.05416 0.00000 0.00000 -0.00002 -0.00002 2.05415 R12 2.63882 0.00014 0.00000 -0.00039 -0.00039 2.63843 R13 2.05290 0.00000 0.00000 0.00005 0.00005 2.05294 R14 2.63581 0.00008 0.00000 0.00106 0.00106 2.63687 R15 2.05402 0.00001 0.00000 -0.00002 -0.00002 2.05400 R16 2.05170 0.00002 0.00000 0.00002 0.00002 2.05172 A1 2.08832 -0.00013 0.00000 -0.00072 -0.00071 2.08761 A2 2.09475 -0.00017 0.00000 -0.00168 -0.00169 2.09306 A3 2.10006 0.00030 0.00000 0.00237 0.00236 2.10242 A4 2.13372 -0.00129 0.00000 -0.00525 -0.00533 2.12839 A5 2.09455 0.00046 0.00000 0.00201 0.00196 2.09651 A6 2.05181 0.00091 0.00000 0.00481 0.00474 2.05655 A7 2.02931 -0.00116 0.00000 -0.00500 -0.00500 2.02431 A8 1.85334 0.00016 0.00000 0.00092 0.00092 1.85426 A9 1.96097 -0.00031 0.00000 -0.00057 -0.00057 1.96040 A10 1.93951 0.00008 0.00000 0.00031 0.00031 1.93982 A11 1.89802 0.00014 0.00000 0.00117 0.00117 1.89919 A12 1.91031 -0.00005 0.00000 -0.00045 -0.00045 1.90986 A13 1.90048 -0.00002 0.00000 -0.00129 -0.00129 1.89919 A14 2.10403 -0.00010 0.00000 -0.00043 -0.00044 2.10359 A15 2.08406 0.00004 0.00000 0.00089 0.00089 2.08495 A16 2.09503 0.00006 0.00000 -0.00044 -0.00044 2.09458 A17 2.08568 0.00012 0.00000 0.00068 0.00067 2.08635 A18 2.09822 -0.00006 0.00000 -0.00086 -0.00085 2.09737 A19 2.09926 -0.00006 0.00000 0.00019 0.00019 2.09945 A20 2.10093 -0.00015 0.00000 -0.00036 -0.00037 2.10056 A21 2.09606 0.00007 0.00000 0.00049 0.00050 2.09656 A22 2.08619 0.00008 0.00000 -0.00014 -0.00014 2.08605 A23 2.09263 -0.00019 0.00000 -0.00101 -0.00100 2.09163 A24 2.07048 0.00012 0.00000 0.00127 0.00127 2.07175 A25 2.12006 0.00008 0.00000 -0.00027 -0.00028 2.11979 D1 3.07874 0.00065 0.00000 0.01252 0.01247 3.09120 D2 0.02375 -0.00050 0.00000 -0.00948 -0.00948 0.01427 D3 -0.05128 0.00068 0.00000 0.01556 0.01552 -0.03576 D4 -3.10627 -0.00047 0.00000 -0.00644 -0.00643 -3.11270 D5 -0.01498 0.00020 0.00000 0.00441 0.00439 -0.01058 D6 3.13895 0.00015 0.00000 0.00329 0.00329 -3.14095 D7 3.11500 0.00017 0.00000 0.00133 0.00130 3.11630 D8 -0.01426 0.00011 0.00000 0.00021 0.00019 -0.01407 D9 1.06814 -0.00190 0.00000 0.00000 0.00000 1.06814 D10 -2.15804 -0.00080 0.00000 0.02137 0.02135 -2.13669 D11 -0.01496 0.00049 0.00000 0.00966 0.00967 -0.00529 D12 3.12237 0.00040 0.00000 0.00729 0.00731 3.12968 D13 -3.07395 -0.00050 0.00000 -0.01084 -0.01090 -3.08485 D14 0.06338 -0.00059 0.00000 -0.01320 -0.01326 0.05012 D15 3.06924 0.00012 0.00000 0.04060 0.04060 3.10984 D16 -1.14104 0.00023 0.00000 0.04229 0.04229 -1.09876 D17 0.99330 0.00004 0.00000 0.04043 0.04043 1.03372 D18 -0.00262 0.00012 0.00000 0.00054 0.00054 -0.00208 D19 -3.13700 -0.00002 0.00000 -0.00053 -0.00052 -3.13752 D20 3.12657 0.00018 0.00000 0.00167 0.00166 3.12823 D21 -0.00782 0.00003 0.00000 0.00061 0.00060 -0.00722 D22 0.01154 -0.00014 0.00000 -0.00038 -0.00038 0.01116 D23 -3.13419 -0.00015 0.00000 -0.00212 -0.00212 -3.13632 D24 -3.13727 0.00001 0.00000 0.00068 0.00068 -3.13658 D25 0.00019 -0.00001 0.00000 -0.00106 -0.00106 -0.00088 D26 -0.00276 -0.00017 0.00000 -0.00472 -0.00473 -0.00749 D27 -3.13997 -0.00007 0.00000 -0.00229 -0.00231 3.14091 D28 -3.14024 -0.00016 0.00000 -0.00300 -0.00299 3.13995 D29 0.00574 -0.00006 0.00000 -0.00056 -0.00057 0.00516 Item Value Threshold Converged? Maximum Force 0.001293 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.082029 0.001800 NO RMS Displacement 0.021168 0.001200 NO Predicted change in Energy=-3.590564D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049615 -0.427599 -0.109375 2 6 0 0.033200 -0.334336 1.284421 3 8 0 1.197232 -0.617567 1.966613 4 6 0 2.319404 0.199559 1.651425 5 6 0 -1.268309 -0.188322 -0.745128 6 6 0 -2.406350 0.130501 -0.000649 7 6 0 -2.319600 0.206823 1.390758 8 6 0 -1.102792 -0.020162 2.034894 9 1 0 -1.014876 0.035192 3.115634 10 1 0 -3.200333 0.449345 1.979743 11 1 0 -3.353199 0.311985 -0.501389 12 1 0 -1.329973 -0.262034 -1.827879 13 1 0 0.829071 -0.698362 -0.687406 14 1 0 3.133337 -0.136575 2.297953 15 1 0 2.631862 0.093014 0.604348 16 1 0 2.107184 1.258539 1.851816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399366 0.000000 3 O 2.429083 1.378614 0.000000 4 C 3.017614 2.376229 1.423485 0.000000 5 C 1.395224 2.415433 3.690079 4.331928 0.000000 6 C 2.424354 2.796226 4.173191 5.006682 1.396794 7 C 2.793872 2.416573 3.657777 4.646327 2.413164 8 C 2.423442 1.397280 2.377323 3.450616 2.790017 9 H 3.398027 2.142044 2.576773 3.645318 3.875522 10 H 3.880782 3.399023 4.525157 5.535131 3.400626 11 H 3.407980 3.882595 5.259422 6.068416 2.157889 12 H 2.149415 3.398512 4.572892 5.063258 1.087008 13 H 1.086058 2.157320 2.680651 2.915045 2.159276 14 H 4.001388 3.267600 2.022287 1.092461 5.351402 15 H 2.823254 2.719959 2.102108 1.097885 4.136614 16 H 3.367657 2.675929 2.088292 1.098468 4.497942 6 7 8 9 10 6 C 0.000000 7 C 1.396195 0.000000 8 C 2.421858 1.395369 0.000000 9 H 3.414162 2.169553 1.085722 0.000000 10 H 2.157319 1.086928 2.150153 2.497597 0.000000 11 H 1.086371 2.158612 3.406961 4.315927 2.489629 12 H 2.156720 3.399825 3.877000 4.962454 4.301429 13 H 3.409779 3.879723 3.406312 4.289680 4.966589 14 H 6.003585 5.538542 4.245885 4.231522 6.368668 15 H 5.074545 5.014815 4.000864 4.428160 6.002765 16 H 5.007602 4.573303 3.460136 3.583444 5.370372 11 12 13 14 15 11 H 0.000000 12 H 2.486467 0.000000 13 H 4.306598 2.480430 0.000000 14 H 7.079031 6.079422 3.812823 0.000000 15 H 6.090285 4.662395 2.354774 1.781147 0.000000 16 H 6.020741 5.259881 3.451185 1.788399 1.786032 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8910416 1.5442536 1.2325132 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7558417742 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.74D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.002983 -0.008269 0.001607 Rot= 1.000000 0.000707 0.000249 0.000421 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766989656 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000285434 0.000932219 -0.000045649 2 6 -0.000272691 -0.001754595 -0.000136233 3 8 -0.000345385 0.001273367 0.000744587 4 6 0.000451147 -0.000434844 -0.000606250 5 6 -0.000095192 0.000042322 -0.000062337 6 6 0.000100257 -0.000124393 -0.000131568 7 6 0.000140113 0.000114680 0.000189209 8 6 -0.000200365 0.000062404 0.000003293 9 1 0.000018826 -0.000021113 0.000013530 10 1 -0.000028722 -0.000014105 -0.000027179 11 1 -0.000013210 -0.000003901 0.000043417 12 1 0.000034526 -0.000004929 -0.000002508 13 1 0.000004799 0.000005090 0.000007199 14 1 0.000023262 0.000027776 0.000023885 15 1 -0.000049582 -0.000037168 -0.000018991 16 1 -0.000053219 -0.000062809 0.000005595 ------------------------------------------------------------------- Cartesian Forces: Max 0.001754595 RMS 0.000391809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001250654 RMS 0.000199643 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 18 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.58D-05 DEPred=-3.59D-05 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 8.17D-02 DXNew= 5.0454D-01 2.4522D-01 Trust test= 9.96D-01 RLast= 8.17D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00336 0.01658 0.02062 0.02120 0.02149 Eigenvalues --- 0.02196 0.02348 0.02560 0.02685 0.02835 Eigenvalues --- 0.10440 0.10552 0.13977 0.14197 0.15817 Eigenvalues --- 0.15971 0.16008 0.16683 0.18223 0.18409 Eigenvalues --- 0.21104 0.22134 0.22422 0.24507 0.26258 Eigenvalues --- 0.33568 0.34028 0.34831 0.35128 0.35171 Eigenvalues --- 0.35268 0.35291 0.35505 0.36634 0.41158 Eigenvalues --- 0.42033 0.43699 0.45557 0.46709 0.48819 Eigenvalues --- 0.502911000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.17398918D-06 EMin= 3.36436398D-03 Quartic linear search produced a step of 0.00126. Iteration 1 RMS(Cart)= 0.00186389 RMS(Int)= 0.00000376 Iteration 2 RMS(Cart)= 0.00000392 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64442 -0.00002 0.00000 0.00002 0.00002 2.64443 R2 2.63659 0.00000 0.00000 0.00001 0.00001 2.63660 R3 2.05235 0.00000 0.00000 0.00000 0.00000 2.05235 R4 2.60520 -0.00006 0.00000 -0.00022 -0.00022 2.60499 R5 2.64048 0.00008 0.00000 0.00020 0.00020 2.64068 R6 2.69000 0.00013 0.00000 0.00042 0.00042 2.69041 R7 2.06445 0.00002 0.00000 0.00005 0.00005 2.06451 R8 2.07470 0.00001 0.00000 0.00003 0.00003 2.07473 R9 2.07580 -0.00005 0.00000 -0.00019 -0.00018 2.07562 R10 2.63956 -0.00005 0.00000 -0.00012 -0.00012 2.63944 R11 2.05415 0.00000 0.00000 0.00000 0.00000 2.05415 R12 2.63843 0.00013 0.00000 0.00029 0.00029 2.63871 R13 2.05294 -0.00001 0.00000 -0.00002 -0.00002 2.05292 R14 2.63687 -0.00013 0.00000 -0.00026 -0.00026 2.63661 R15 2.05400 0.00001 0.00000 0.00002 0.00002 2.05401 R16 2.05172 0.00001 0.00000 0.00004 0.00004 2.05176 A1 2.08761 0.00001 0.00000 0.00016 0.00016 2.08777 A2 2.09306 -0.00001 0.00000 -0.00030 -0.00030 2.09276 A3 2.10242 0.00000 0.00000 0.00013 0.00014 2.10256 A4 2.12839 -0.00008 -0.00001 -0.00039 -0.00040 2.12799 A5 2.09651 0.00006 0.00000 0.00014 0.00014 2.09665 A6 2.05655 0.00004 0.00001 0.00031 0.00031 2.05687 A7 2.02431 0.00002 -0.00001 0.00002 0.00001 2.02432 A8 1.85426 0.00008 0.00000 0.00039 0.00039 1.85465 A9 1.96040 -0.00008 0.00000 -0.00059 -0.00059 1.95981 A10 1.93982 -0.00010 0.00000 -0.00063 -0.00063 1.93919 A11 1.89919 0.00004 0.00000 0.00041 0.00041 1.89960 A12 1.90986 0.00001 0.00000 0.00014 0.00014 1.91000 A13 1.89919 0.00005 0.00000 0.00031 0.00031 1.89950 A14 2.10359 -0.00007 0.00000 -0.00036 -0.00036 2.10323 A15 2.08495 0.00000 0.00000 -0.00003 -0.00003 2.08493 A16 2.09458 0.00007 0.00000 0.00039 0.00039 2.09497 A17 2.08635 0.00007 0.00000 0.00029 0.00029 2.08664 A18 2.09737 0.00001 0.00000 0.00018 0.00018 2.09755 A19 2.09945 -0.00008 0.00000 -0.00047 -0.00047 2.09898 A20 2.10056 -0.00001 0.00000 0.00003 0.00003 2.10059 A21 2.09656 -0.00004 0.00000 -0.00031 -0.00031 2.09625 A22 2.08605 0.00004 0.00000 0.00029 0.00028 2.08633 A23 2.09163 -0.00006 0.00000 -0.00024 -0.00024 2.09139 A24 2.07175 0.00001 0.00000 -0.00003 -0.00003 2.07172 A25 2.11979 0.00005 0.00000 0.00027 0.00027 2.12005 D1 3.09120 0.00022 0.00002 0.00002 0.00003 3.09123 D2 0.01427 -0.00021 -0.00001 -0.00109 -0.00111 0.01316 D3 -0.03576 0.00025 0.00002 0.00045 0.00047 -0.03530 D4 -3.11270 -0.00018 -0.00001 -0.00066 -0.00067 -3.11337 D5 -0.01058 0.00008 0.00001 0.00038 0.00038 -0.01020 D6 -3.14095 0.00006 0.00000 0.00058 0.00058 -3.14037 D7 3.11630 0.00005 0.00000 -0.00006 -0.00006 3.11624 D8 -0.01407 0.00003 0.00000 0.00014 0.00014 -0.01393 D9 1.06814 -0.00125 0.00000 0.00000 0.00000 1.06814 D10 -2.13669 -0.00083 0.00003 0.00108 0.00111 -2.13558 D11 -0.00529 0.00019 0.00001 0.00051 0.00052 -0.00477 D12 3.12968 0.00016 0.00001 0.00029 0.00030 3.12998 D13 -3.08485 -0.00021 -0.00001 -0.00053 -0.00054 -3.08540 D14 0.05012 -0.00024 -0.00002 -0.00075 -0.00077 0.04935 D15 3.10984 -0.00003 0.00005 -0.00535 -0.00530 3.10454 D16 -1.09876 0.00002 0.00005 -0.00494 -0.00488 -1.10364 D17 1.03372 -0.00004 0.00005 -0.00541 -0.00536 1.02836 D18 -0.00208 0.00006 0.00000 0.00092 0.00092 -0.00115 D19 -3.13752 -0.00001 0.00000 0.00018 0.00018 -3.13734 D20 3.12823 0.00008 0.00000 0.00072 0.00072 3.12895 D21 -0.00722 0.00001 0.00000 -0.00002 -0.00002 -0.00724 D22 0.01116 -0.00008 0.00000 -0.00152 -0.00152 0.00964 D23 -3.13632 -0.00007 0.00000 -0.00020 -0.00020 -3.13652 D24 -3.13658 -0.00001 0.00000 -0.00078 -0.00077 -3.13736 D25 -0.00088 0.00000 0.00000 0.00054 0.00054 -0.00033 D26 -0.00749 -0.00005 -0.00001 0.00081 0.00080 -0.00669 D27 3.14091 -0.00002 0.00000 0.00103 0.00103 -3.14125 D28 3.13995 -0.00006 0.00000 -0.00050 -0.00051 3.13944 D29 0.00516 -0.00003 0.00000 -0.00028 -0.00028 0.00489 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.007834 0.001800 NO RMS Displacement 0.001864 0.001200 NO Predicted change in Energy=-5.865961D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049614 -0.427121 -0.109477 2 6 0 0.033105 -0.335063 1.284414 3 8 0 1.197351 -0.618610 1.965877 4 6 0 2.319365 0.199273 1.651091 5 6 0 -1.268255 -0.187677 -0.745279 6 6 0 -2.406119 0.130570 -0.000403 7 6 0 -2.319209 0.207269 1.391124 8 6 0 -1.102702 -0.020570 2.035231 9 1 0 -1.014624 0.034067 3.116014 10 1 0 -3.200153 0.449588 1.979894 11 1 0 -3.353210 0.312114 -0.500641 12 1 0 -1.329774 -0.261033 -1.828063 13 1 0 0.829254 -0.697536 -0.687394 14 1 0 3.132303 -0.133333 2.300736 15 1 0 2.634091 0.089742 0.604985 16 1 0 2.104431 1.258319 1.847671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399374 0.000000 3 O 2.428721 1.378499 0.000000 4 C 3.017289 2.376332 1.423705 0.000000 5 C 1.395228 2.415557 3.689890 4.331667 0.000000 6 C 2.424053 2.795958 4.172832 5.006232 1.396731 7 C 2.793798 2.416380 3.657678 4.645860 2.413443 8 C 2.423643 1.397387 2.377542 3.450570 2.790442 9 H 3.398195 2.142138 2.577137 3.645377 3.875963 10 H 3.880720 3.399019 4.525405 5.534966 3.400722 11 H 3.407817 3.882317 5.259046 6.068014 2.157933 12 H 2.149403 3.398592 4.572549 5.062866 1.087008 13 H 1.086058 2.157142 2.679845 2.914311 2.159363 14 H 4.002504 3.267818 2.022786 1.092490 5.352202 15 H 2.824868 2.721619 2.101907 1.097902 4.138656 16 H 3.363190 2.673297 2.087972 1.098370 4.493251 6 7 8 9 10 6 C 0.000000 7 C 1.396346 0.000000 8 C 2.421889 1.395232 0.000000 9 H 3.414327 2.169605 1.085742 0.000000 10 H 2.157276 1.086937 2.150213 2.497993 0.000000 11 H 1.086359 2.158455 3.406774 4.315842 2.489052 12 H 2.156899 3.400214 3.877425 4.962893 4.301609 13 H 3.409598 3.879655 3.406379 4.289643 4.966532 14 H 6.003250 5.537362 4.244817 4.229622 6.367318 15 H 5.076601 5.016673 4.002673 4.429615 6.004854 16 H 5.003225 4.569653 3.457808 3.582736 5.367509 11 12 13 14 15 11 H 0.000000 12 H 2.486934 0.000000 13 H 4.306655 2.480537 0.000000 14 H 7.078701 6.080577 3.814614 0.000000 15 H 6.092588 4.664224 2.355310 1.781447 0.000000 16 H 6.016288 5.254828 3.446446 1.788430 1.786163 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8899497 1.5444961 1.2326625 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7591564402 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.74D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000015 0.000191 -0.000105 Rot= 1.000000 -0.000121 -0.000036 0.000037 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766990270 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000287953 0.000885839 -0.000018694 2 6 -0.000263500 -0.001642106 -0.000225361 3 8 -0.000224656 0.001252709 0.000898202 4 6 0.000257996 -0.000500997 -0.000648614 5 6 -0.000063489 0.000007285 -0.000003969 6 6 0.000037324 -0.000006813 -0.000049535 7 6 0.000034003 -0.000008006 0.000049246 8 6 -0.000053733 0.000018107 -0.000000784 9 1 0.000011529 -0.000002255 -0.000000878 10 1 -0.000006742 0.000000280 -0.000015179 11 1 -0.000010924 -0.000000074 0.000012542 12 1 0.000008461 0.000002517 0.000003885 13 1 -0.000002731 0.000005730 -0.000006908 14 1 -0.000013956 -0.000005950 -0.000001282 15 1 0.000000535 -0.000001276 0.000006928 16 1 0.000001929 -0.000004989 0.000000404 ------------------------------------------------------------------- Cartesian Forces: Max 0.001642106 RMS 0.000378195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001235626 RMS 0.000192547 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 18 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.14D-07 DEPred=-5.87D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 9.76D-03 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00339 0.01657 0.02059 0.02118 0.02149 Eigenvalues --- 0.02206 0.02356 0.02578 0.02649 0.02832 Eigenvalues --- 0.10528 0.10565 0.12836 0.14128 0.15838 Eigenvalues --- 0.15978 0.16003 0.16772 0.18222 0.18693 Eigenvalues --- 0.21277 0.22127 0.22406 0.25354 0.26352 Eigenvalues --- 0.33248 0.34026 0.34831 0.35078 0.35171 Eigenvalues --- 0.35182 0.35286 0.35465 0.35515 0.41129 Eigenvalues --- 0.42079 0.43682 0.45776 0.46743 0.48818 Eigenvalues --- 0.503021000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.04954160D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04764 -0.04764 Iteration 1 RMS(Cart)= 0.00014078 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64443 -0.00004 0.00000 -0.00010 -0.00010 2.64433 R2 2.63660 0.00003 0.00000 0.00011 0.00011 2.63671 R3 2.05235 0.00000 0.00000 0.00000 0.00000 2.05236 R4 2.60499 -0.00001 -0.00001 -0.00002 -0.00003 2.60496 R5 2.64068 0.00002 0.00001 0.00009 0.00010 2.64078 R6 2.69041 0.00004 0.00002 0.00012 0.00014 2.69055 R7 2.06451 -0.00001 0.00000 -0.00002 -0.00002 2.06448 R8 2.07473 -0.00001 0.00000 -0.00003 -0.00003 2.07471 R9 2.07562 -0.00001 -0.00001 -0.00002 -0.00003 2.07559 R10 2.63944 -0.00003 -0.00001 -0.00011 -0.00011 2.63933 R11 2.05415 0.00000 0.00000 -0.00001 -0.00001 2.05413 R12 2.63871 0.00002 0.00001 0.00007 0.00009 2.63880 R13 2.05292 0.00000 0.00000 0.00001 0.00001 2.05293 R14 2.63661 -0.00003 -0.00001 -0.00010 -0.00011 2.63650 R15 2.05401 0.00000 0.00000 -0.00001 -0.00001 2.05401 R16 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 A1 2.08777 -0.00001 0.00001 0.00001 0.00002 2.08779 A2 2.09276 0.00001 -0.00001 0.00005 0.00003 2.09279 A3 2.10256 0.00000 0.00001 -0.00006 -0.00005 2.10250 A4 2.12799 0.00002 -0.00002 0.00011 0.00009 2.12808 A5 2.09665 0.00002 0.00001 -0.00002 -0.00001 2.09664 A6 2.05687 -0.00002 0.00001 -0.00008 -0.00007 2.05680 A7 2.02432 -0.00002 0.00000 -0.00010 -0.00010 2.02422 A8 1.85465 -0.00002 0.00002 -0.00014 -0.00012 1.85453 A9 1.95981 0.00000 -0.00003 0.00000 -0.00002 1.95979 A10 1.93919 0.00001 -0.00003 0.00002 -0.00001 1.93918 A11 1.89960 0.00000 0.00002 0.00001 0.00002 1.89962 A12 1.91000 0.00001 0.00001 0.00005 0.00005 1.91005 A13 1.89950 0.00000 0.00001 0.00007 0.00008 1.89958 A14 2.10323 0.00000 -0.00002 -0.00001 -0.00003 2.10320 A15 2.08493 -0.00001 0.00000 -0.00006 -0.00006 2.08487 A16 2.09497 0.00001 0.00002 0.00007 0.00009 2.09506 A17 2.08664 0.00001 0.00001 0.00000 0.00002 2.08666 A18 2.09755 0.00001 0.00001 0.00013 0.00014 2.09769 A19 2.09898 -0.00002 -0.00002 -0.00013 -0.00015 2.09883 A20 2.10059 0.00000 0.00000 0.00000 0.00001 2.10059 A21 2.09625 -0.00002 -0.00001 -0.00014 -0.00016 2.09609 A22 2.08633 0.00002 0.00001 0.00014 0.00015 2.08649 A23 2.09139 -0.00001 -0.00001 0.00001 -0.00001 2.09139 A24 2.07172 -0.00001 0.00000 -0.00012 -0.00012 2.07160 A25 2.12005 0.00002 0.00001 0.00011 0.00013 2.12018 D1 3.09123 0.00021 0.00000 0.00016 0.00016 3.09139 D2 0.01316 -0.00018 -0.00005 0.00000 -0.00005 0.01311 D3 -0.03530 0.00023 0.00002 0.00002 0.00004 -0.03525 D4 -3.11337 -0.00016 -0.00003 -0.00014 -0.00017 -3.11354 D5 -0.01020 0.00007 0.00002 0.00001 0.00002 -0.01018 D6 -3.14037 0.00004 0.00003 -0.00013 -0.00010 -3.14047 D7 3.11624 0.00005 0.00000 0.00014 0.00014 3.11638 D8 -0.01393 0.00003 0.00001 0.00001 0.00002 -0.01391 D9 1.06814 -0.00124 0.00000 0.00000 0.00000 1.06814 D10 -2.13558 -0.00085 0.00005 0.00015 0.00021 -2.13537 D11 -0.00477 0.00018 0.00002 0.00003 0.00006 -0.00471 D12 3.12998 0.00015 0.00001 0.00007 0.00008 3.13006 D13 -3.08540 -0.00020 -0.00003 -0.00012 -0.00015 -3.08554 D14 0.04935 -0.00022 -0.00004 -0.00009 -0.00012 0.04923 D15 3.10454 0.00000 -0.00025 0.00021 -0.00004 3.10450 D16 -1.10364 -0.00001 -0.00023 0.00013 -0.00010 -1.10374 D17 1.02836 0.00001 -0.00026 0.00024 -0.00002 1.02834 D18 -0.00115 0.00003 0.00004 -0.00005 0.00000 -0.00115 D19 -3.13734 -0.00001 0.00001 -0.00001 0.00000 -3.13734 D20 3.12895 0.00006 0.00003 0.00009 0.00012 3.12907 D21 -0.00724 0.00002 0.00000 0.00012 0.00012 -0.00711 D22 0.00964 -0.00004 -0.00007 0.00008 0.00001 0.00965 D23 -3.13652 -0.00006 -0.00001 -0.00003 -0.00004 -3.13655 D24 -3.13736 0.00001 -0.00004 0.00004 0.00001 -3.13735 D25 -0.00033 -0.00001 0.00003 -0.00007 -0.00004 -0.00037 D26 -0.00669 -0.00007 0.00004 -0.00008 -0.00004 -0.00673 D27 -3.14125 -0.00005 0.00005 -0.00011 -0.00006 -3.14131 D28 3.13944 -0.00005 -0.00002 0.00003 0.00001 3.13945 D29 0.00489 -0.00002 -0.00001 0.00000 -0.00001 0.00487 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000485 0.001800 YES RMS Displacement 0.000141 0.001200 YES Predicted change in Energy=-2.885072D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3994 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3952 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0861 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3785 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3974 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4237 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0925 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0979 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0984 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3967 -DE/DX = 0.0 ! ! R11 R(5,12) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3963 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0864 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3952 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0857 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.6205 -DE/DX = 0.0 ! ! A2 A(2,1,13) 119.9063 -DE/DX = 0.0 ! ! A3 A(5,1,13) 120.4675 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.9249 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.1294 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.8497 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.985 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.2636 -DE/DX = 0.0 ! ! A9 A(3,4,15) 112.2889 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.1074 -DE/DX = 0.0 ! ! A11 A(14,4,15) 108.8391 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.4348 -DE/DX = 0.0 ! ! A13 A(15,4,16) 108.8334 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.5063 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.4575 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.033 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.5557 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.1809 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.2627 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.3548 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.1065 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.5382 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.8279 -DE/DX = 0.0 ! ! A24 A(2,8,9) 118.7008 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.4701 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 177.1147 -DE/DX = 0.0002 ! ! D2 D(5,1,2,8) 0.7539 -DE/DX = -0.0002 ! ! D3 D(13,1,2,3) -2.0223 -DE/DX = 0.0002 ! ! D4 D(13,1,2,8) -178.383 -DE/DX = -0.0002 ! ! D5 D(2,1,5,6) -0.5845 -DE/DX = 0.0001 ! ! D6 D(2,1,5,12) -179.93 -DE/DX = 0.0 ! ! D7 D(13,1,5,6) 178.5475 -DE/DX = 0.0001 ! ! D8 D(13,1,5,12) -0.798 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 61.2 -DE/DX = -0.0012 ! ! D10 D(8,2,3,4) -122.3598 -DE/DX = -0.0009 ! ! D11 D(1,2,8,7) -0.2735 -DE/DX = 0.0002 ! ! D12 D(1,2,8,9) 179.3346 -DE/DX = 0.0002 ! ! D13 D(3,2,8,7) -176.7802 -DE/DX = -0.0002 ! ! D14 D(3,2,8,9) 2.8278 -DE/DX = -0.0002 ! ! D15 D(2,3,4,14) 177.8772 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -63.2338 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 58.9208 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) -0.066 -DE/DX = 0.0 ! ! D19 D(1,5,6,11) -179.7563 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.2757 -DE/DX = 0.0001 ! ! D21 D(12,5,6,11) -0.4146 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.5525 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) -179.7092 -DE/DX = -0.0001 ! ! D24 D(11,6,7,8) -179.7574 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.0191 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) -0.3833 -DE/DX = -0.0001 ! ! D27 D(6,7,8,9) -179.9802 -DE/DX = 0.0 ! ! D28 D(10,7,8,2) 179.8769 -DE/DX = 0.0 ! ! D29 D(10,7,8,9) 0.28 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01557217 RMS(Int)= 0.00480622 Iteration 2 RMS(Cart)= 0.00019501 RMS(Int)= 0.00480400 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00480400 Iteration 1 RMS(Cart)= 0.00639491 RMS(Int)= 0.00196581 Iteration 2 RMS(Cart)= 0.00262057 RMS(Int)= 0.00219052 Iteration 3 RMS(Cart)= 0.00107275 RMS(Int)= 0.00239148 Iteration 4 RMS(Cart)= 0.00043898 RMS(Int)= 0.00248718 Iteration 5 RMS(Cart)= 0.00017961 RMS(Int)= 0.00252827 Iteration 6 RMS(Cart)= 0.00007348 RMS(Int)= 0.00254539 Iteration 7 RMS(Cart)= 0.00003006 RMS(Int)= 0.00255244 Iteration 8 RMS(Cart)= 0.00001230 RMS(Int)= 0.00255533 Iteration 9 RMS(Cart)= 0.00000503 RMS(Int)= 0.00255652 Iteration 10 RMS(Cart)= 0.00000206 RMS(Int)= 0.00255701 Iteration 11 RMS(Cart)= 0.00000084 RMS(Int)= 0.00255720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056944 -0.443137 -0.124315 2 6 0 0.039667 -0.337563 1.267831 3 8 0 1.203956 -0.636364 1.942654 4 6 0 2.317901 0.206860 1.668043 5 6 0 -1.278941 -0.199216 -0.752064 6 6 0 -2.408221 0.132811 -0.000540 7 6 0 -2.309715 0.216709 1.389699 8 6 0 -1.089717 -0.015469 2.025465 9 1 0 -0.993408 0.042759 3.105362 10 1 0 -3.184676 0.467120 1.983983 11 1 0 -3.358211 0.317263 -0.494188 12 1 0 -1.349932 -0.280970 -1.833665 13 1 0 0.814433 -0.726375 -0.707429 14 1 0 3.131595 -0.143583 2.307284 15 1 0 2.638635 0.144917 0.619802 16 1 0 2.089821 1.254238 1.907860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399482 0.000000 3 O 2.428902 1.378491 0.000000 4 C 3.045477 2.376324 1.423837 0.000000 5 C 1.395293 2.416163 3.690173 4.354203 0.000000 6 C 2.423951 2.796814 4.173182 5.012572 1.396533 7 C 2.793316 2.416953 3.657783 4.635990 2.413014 8 C 2.423030 1.397591 2.377667 3.433517 2.790025 9 H 3.397628 2.142057 2.577111 3.613527 3.875541 10 H 3.880231 3.399526 4.525425 5.517781 3.400262 11 H 3.407841 3.883180 5.259370 6.075004 2.157919 12 H 2.149417 3.399039 4.572661 5.094402 1.087006 13 H 1.086068 2.157102 2.680069 2.962129 2.159191 14 H 4.021093 3.267738 2.022766 1.092492 5.368011 15 H 2.857562 2.721647 2.102056 1.097961 4.165074 16 H 3.408727 2.673312 2.088143 1.098423 4.531698 6 7 8 9 10 6 C 0.000000 7 C 1.396247 0.000000 8 C 2.421804 1.395171 0.000000 9 H 3.414152 2.169429 1.085745 0.000000 10 H 2.157075 1.086939 2.150225 2.497845 0.000000 11 H 1.086367 2.158353 3.406674 4.315601 2.488755 12 H 2.156742 3.399844 3.876994 4.962448 4.301203 13 H 3.409310 3.879131 3.405860 4.289199 4.965984 14 H 6.007662 5.529885 4.232648 4.205627 6.353957 15 H 5.084852 5.008399 3.987759 4.402292 5.989637 16 H 5.013179 4.549821 3.425704 3.522498 5.333448 11 12 13 14 15 11 H 0.000000 12 H 2.487019 0.000000 13 H 4.306462 2.480176 0.000000 14 H 7.083658 6.103312 3.846736 0.000000 15 H 6.101872 4.702079 2.418347 1.781527 0.000000 16 H 6.027339 5.309216 3.519827 1.788501 1.786305 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8919221 1.5401305 1.2326957 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6595186638 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.74D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000892 -0.006485 -0.011417 Rot= 1.000000 0.000203 -0.000576 0.000613 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766841325 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000855301 0.001370758 0.000013218 2 6 -0.001700881 -0.003107246 0.000102008 3 8 0.000416350 0.001322279 0.000588397 4 6 0.000133251 -0.000373505 -0.000588605 5 6 0.000092640 0.000046832 -0.000113335 6 6 0.000007594 -0.000067759 0.000055781 7 6 -0.000123415 0.000182883 0.000125010 8 6 0.000234650 0.000669669 -0.000137788 9 1 -0.000027934 -0.000030299 0.000028010 10 1 -0.000020551 -0.000031628 -0.000000454 11 1 -0.000006655 -0.000008323 0.000003480 12 1 0.000012515 -0.000019204 0.000005670 13 1 0.000235884 0.000008798 0.000103711 14 1 0.000027362 0.000046655 0.000012079 15 1 -0.000200111 -0.000019773 -0.000201909 16 1 0.000064000 0.000009861 0.000004729 ------------------------------------------------------------------- Cartesian Forces: Max 0.003107246 RMS 0.000624475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001570098 RMS 0.000368422 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 19 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00339 0.01658 0.02060 0.02118 0.02149 Eigenvalues --- 0.02206 0.02356 0.02578 0.02649 0.02832 Eigenvalues --- 0.10528 0.10565 0.12836 0.14128 0.15837 Eigenvalues --- 0.15979 0.16002 0.16772 0.18221 0.18690 Eigenvalues --- 0.21273 0.22126 0.22387 0.25332 0.26352 Eigenvalues --- 0.33248 0.34026 0.34830 0.35078 0.35171 Eigenvalues --- 0.35182 0.35286 0.35465 0.35515 0.41126 Eigenvalues --- 0.42077 0.43682 0.45776 0.46743 0.48817 Eigenvalues --- 0.503021000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.42438679D-05 EMin= 3.39480153D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01656083 RMS(Int)= 0.00021486 Iteration 2 RMS(Cart)= 0.00024717 RMS(Int)= 0.00002187 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00002187 Iteration 1 RMS(Cart)= 0.00000224 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64464 -0.00041 0.00000 -0.00065 -0.00065 2.64399 R2 2.63672 -0.00003 0.00000 -0.00022 -0.00022 2.63651 R3 2.05237 0.00013 0.00000 0.00024 0.00024 2.05261 R4 2.60497 0.00007 0.00000 0.00134 0.00134 2.60631 R5 2.64106 -0.00006 0.00000 -0.00084 -0.00083 2.64023 R6 2.69066 -0.00003 0.00000 0.00043 0.00043 2.69109 R7 2.06451 0.00001 0.00000 -0.00001 -0.00001 2.06450 R8 2.07485 0.00014 0.00000 0.00001 0.00001 2.07486 R9 2.07572 0.00000 0.00000 0.00016 0.00016 2.07588 R10 2.63906 0.00022 0.00000 0.00058 0.00058 2.63964 R11 2.05414 -0.00001 0.00000 -0.00006 -0.00006 2.05408 R12 2.63852 0.00016 0.00000 0.00009 0.00008 2.63860 R13 2.05294 0.00000 0.00000 0.00006 0.00006 2.05299 R14 2.63649 0.00005 0.00000 0.00052 0.00052 2.63701 R15 2.05402 0.00001 0.00000 -0.00002 -0.00002 2.05399 R16 2.05176 0.00002 0.00000 0.00006 0.00006 2.05182 A1 2.08842 -0.00014 0.00000 -0.00048 -0.00047 2.08795 A2 2.09252 -0.00015 0.00000 -0.00197 -0.00198 2.09054 A3 2.10216 0.00029 0.00000 0.00242 0.00242 2.10458 A4 2.12813 -0.00126 0.00000 -0.00537 -0.00545 2.12268 A5 2.09539 0.00044 0.00000 0.00203 0.00198 2.09737 A6 2.05681 0.00089 0.00000 0.00491 0.00483 2.06164 A7 2.02417 -0.00112 0.00000 -0.00509 -0.00509 2.01908 A8 1.85447 0.00015 0.00000 0.00092 0.00092 1.85539 A9 1.95979 -0.00034 0.00000 -0.00160 -0.00160 1.95820 A10 1.93921 0.00010 0.00000 -0.00007 -0.00007 1.93915 A11 1.89965 0.00015 0.00000 0.00150 0.00150 1.90115 A12 1.91004 -0.00005 0.00000 -0.00007 -0.00007 1.90997 A13 1.89958 0.00000 0.00000 -0.00059 -0.00059 1.89899 A14 2.10325 -0.00009 0.00000 -0.00082 -0.00083 2.10243 A15 2.08486 0.00003 0.00000 0.00071 0.00072 2.08557 A16 2.09501 0.00006 0.00000 0.00012 0.00013 2.09513 A17 2.08640 0.00012 0.00000 0.00096 0.00095 2.08734 A18 2.09781 -0.00005 0.00000 -0.00029 -0.00029 2.09753 A19 2.09895 -0.00006 0.00000 -0.00065 -0.00065 2.09830 A20 2.10067 -0.00014 0.00000 -0.00029 -0.00030 2.10037 A21 2.09607 0.00006 0.00000 -0.00021 -0.00021 2.09586 A22 2.08644 0.00008 0.00000 0.00051 0.00051 2.08695 A23 2.09203 -0.00018 0.00000 -0.00122 -0.00120 2.09083 A24 2.07129 0.00011 0.00000 0.00098 0.00097 2.07226 A25 2.11985 0.00007 0.00000 0.00022 0.00022 2.12006 D1 3.08079 0.00058 0.00000 0.01250 0.01245 3.09323 D2 0.02219 -0.00046 0.00000 -0.01045 -0.01045 0.01173 D3 -0.04701 0.00060 0.00000 0.01504 0.01500 -0.03201 D4 -3.10560 -0.00043 0.00000 -0.00791 -0.00790 -3.11351 D5 -0.01385 0.00019 0.00000 0.00470 0.00469 -0.00916 D6 3.14029 0.00013 0.00000 0.00337 0.00336 -3.13953 D7 3.11387 0.00016 0.00000 0.00211 0.00208 3.11595 D8 -0.01518 0.00010 0.00000 0.00077 0.00076 -0.01443 D9 1.13097 -0.00157 0.00000 0.00000 0.00000 1.13097 D10 -2.09186 -0.00057 0.00000 0.02235 0.02233 -2.06953 D11 -0.01375 0.00044 0.00000 0.01007 0.01008 -0.00367 D12 3.12232 0.00035 0.00000 0.00751 0.00753 3.12985 D13 -3.07569 -0.00045 0.00000 -0.01148 -0.01155 -3.08724 D14 0.06039 -0.00054 0.00000 -0.01404 -0.01410 0.04628 D15 3.10450 0.00010 0.00000 0.02522 0.02522 3.12973 D16 -1.10374 0.00018 0.00000 0.02673 0.02673 -1.07701 D17 1.02837 0.00001 0.00000 0.02478 0.02479 1.05315 D18 -0.00295 0.00011 0.00000 0.00147 0.00147 -0.00148 D19 -3.13672 -0.00002 0.00000 -0.00027 -0.00026 -3.13698 D20 3.12603 0.00017 0.00000 0.00281 0.00280 3.12883 D21 -0.00774 0.00003 0.00000 0.00108 0.00107 -0.00667 D22 0.01151 -0.00013 0.00000 -0.00187 -0.00187 0.00964 D23 -3.13358 -0.00013 0.00000 -0.00239 -0.00240 -3.13598 D24 -3.13791 0.00000 0.00000 -0.00014 -0.00013 -3.13805 D25 0.00018 0.00000 0.00000 -0.00066 -0.00066 -0.00048 D26 -0.00318 -0.00015 0.00000 -0.00389 -0.00390 -0.00708 D27 -3.13909 -0.00006 0.00000 -0.00126 -0.00128 -3.14037 D28 -3.14129 -0.00014 0.00000 -0.00338 -0.00337 3.13852 D29 0.00598 -0.00006 0.00000 -0.00074 -0.00075 0.00523 Item Value Threshold Converged? Maximum Force 0.001260 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.061263 0.001800 NO RMS Displacement 0.016592 0.001200 NO Predicted change in Energy=-3.225593D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054215 -0.453960 -0.120362 2 6 0 0.037737 -0.353182 1.272112 3 8 0 1.206748 -0.646317 1.942695 4 6 0 2.309098 0.211532 1.665438 5 6 0 -1.273215 -0.203465 -0.751087 6 6 0 -2.401905 0.135736 -0.001315 7 6 0 -2.305860 0.221963 1.388996 8 6 0 -1.088463 -0.017341 2.027703 9 1 0 -0.993304 0.043578 3.107584 10 1 0 -3.180374 0.480165 1.980576 11 1 0 -3.349881 0.325655 -0.496825 12 1 0 -1.342622 -0.284280 -1.832827 13 1 0 0.818854 -0.741034 -0.699289 14 1 0 3.138848 -0.147248 2.278882 15 1 0 2.606216 0.176865 0.609005 16 1 0 2.078579 1.251333 1.934494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399141 0.000000 3 O 2.425537 1.379202 0.000000 4 C 3.035985 2.373328 1.424061 0.000000 5 C 1.395178 2.415438 3.688196 4.341057 0.000000 6 C 2.423544 2.795087 4.172908 4.997735 1.396838 7 C 2.793732 2.415968 3.660452 4.623242 2.413980 8 C 2.423734 1.397152 2.381351 3.424477 2.791137 9 H 3.398391 2.142293 2.583244 3.607471 3.876689 10 H 3.880644 3.398915 4.529596 5.505068 3.400969 11 H 3.407483 3.881484 5.259169 6.059080 2.158045 12 H 2.149726 3.398644 4.570003 5.081215 1.086973 13 H 1.086194 2.155689 2.671986 2.952988 2.160652 14 H 4.005757 3.266938 2.023635 1.092484 5.352585 15 H 2.829807 2.705133 2.101158 1.097967 4.128497 16 H 3.417494 2.679227 2.088357 1.098506 4.534678 6 7 8 9 10 6 C 0.000000 7 C 1.396289 0.000000 8 C 2.421874 1.395445 0.000000 9 H 3.414366 2.169831 1.085776 0.000000 10 H 2.156974 1.086927 2.150773 2.498806 0.000000 11 H 1.086397 2.158021 3.406596 4.315645 2.487996 12 H 2.157065 3.400625 3.878085 4.963584 4.301599 13 H 3.410159 3.879708 3.405595 4.288567 4.966571 14 H 5.998276 5.529291 4.236759 4.218748 6.357295 15 H 5.045340 4.973822 3.962458 4.383743 5.954647 16 H 5.006660 4.536571 3.412972 3.503038 5.315393 11 12 13 14 15 11 H 0.000000 12 H 2.487169 0.000000 13 H 4.307804 2.483045 0.000000 14 H 7.073315 6.083461 3.821577 0.000000 15 H 6.059711 4.665675 2.397672 1.782480 0.000000 16 H 6.019666 5.315584 3.534578 1.788519 1.786002 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8739311 1.5447389 1.2368479 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7862534469 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.74D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.002864 -0.007369 0.001241 Rot= 1.000000 0.000364 0.000150 0.000459 Ang= 0.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766874144 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000241081 0.000681319 -0.000067474 2 6 -0.000288144 -0.001225656 -0.000123707 3 8 -0.000117046 0.000951672 0.000663950 4 6 0.000145623 -0.000448889 -0.000478542 5 6 0.000005467 0.000009921 0.000007439 6 6 -0.000008878 -0.000011038 -0.000009264 7 6 0.000001487 0.000016246 0.000015259 8 6 -0.000002824 0.000006960 0.000004521 9 1 -0.000010148 -0.000003077 0.000005753 10 1 0.000007644 -0.000003414 0.000018422 11 1 0.000013508 -0.000004138 -0.000012114 12 1 0.000000706 -0.000004473 -0.000009420 13 1 0.000005688 0.000009298 -0.000002229 14 1 0.000018072 0.000018508 0.000008474 15 1 -0.000023150 -0.000007887 -0.000024642 16 1 0.000010914 0.000014648 0.000003575 ------------------------------------------------------------------- Cartesian Forces: Max 0.001225656 RMS 0.000286641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000980974 RMS 0.000153675 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 19 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.28D-05 DEPred=-3.23D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 6.08D-02 DXNew= 5.0454D-01 1.8253D-01 Trust test= 1.02D+00 RLast= 6.08D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00339 0.01661 0.02062 0.02117 0.02149 Eigenvalues --- 0.02206 0.02359 0.02591 0.02647 0.02831 Eigenvalues --- 0.10529 0.10565 0.12840 0.14110 0.15838 Eigenvalues --- 0.15976 0.16002 0.16760 0.18172 0.18685 Eigenvalues --- 0.21246 0.22126 0.22388 0.25077 0.26277 Eigenvalues --- 0.33249 0.34026 0.34828 0.35071 0.35171 Eigenvalues --- 0.35180 0.35285 0.35461 0.35502 0.41107 Eigenvalues --- 0.42082 0.43665 0.45783 0.46735 0.48816 Eigenvalues --- 0.502151000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.21297919D-08 EMin= 3.39171619D-03 Quartic linear search produced a step of 0.02188. Iteration 1 RMS(Cart)= 0.00048193 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000048 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64399 -0.00001 -0.00001 0.00002 0.00000 2.64400 R2 2.63651 -0.00001 0.00000 -0.00003 -0.00004 2.63647 R3 2.05261 0.00000 0.00001 -0.00001 0.00000 2.05261 R4 2.60631 0.00000 0.00003 0.00004 0.00007 2.60638 R5 2.64023 0.00000 -0.00002 0.00000 -0.00002 2.64021 R6 2.69109 -0.00004 0.00001 -0.00010 -0.00010 2.69099 R7 2.06450 0.00001 0.00000 0.00003 0.00003 2.06452 R8 2.07486 0.00002 0.00000 0.00005 0.00005 2.07491 R9 2.07588 0.00001 0.00000 0.00004 0.00004 2.07592 R10 2.63964 0.00001 0.00001 0.00001 0.00002 2.63967 R11 2.05408 0.00001 0.00000 0.00003 0.00003 2.05411 R12 2.63860 0.00004 0.00000 0.00006 0.00006 2.63866 R13 2.05299 -0.00001 0.00000 -0.00002 -0.00002 2.05297 R14 2.63701 -0.00001 0.00001 -0.00001 0.00000 2.63701 R15 2.05399 0.00000 0.00000 0.00001 0.00001 2.05400 R16 2.05182 0.00000 0.00000 0.00001 0.00001 2.05183 A1 2.08795 -0.00002 -0.00001 -0.00004 -0.00005 2.08790 A2 2.09054 0.00001 -0.00004 0.00005 0.00001 2.09055 A3 2.10458 0.00001 0.00005 -0.00001 0.00005 2.10462 A4 2.12268 -0.00007 -0.00012 -0.00014 -0.00026 2.12242 A5 2.09737 0.00004 0.00004 0.00006 0.00011 2.09747 A6 2.06164 0.00004 0.00011 0.00006 0.00016 2.06180 A7 2.01908 -0.00007 -0.00011 -0.00014 -0.00025 2.01883 A8 1.85539 0.00004 0.00002 0.00021 0.00023 1.85563 A9 1.95820 -0.00005 -0.00003 -0.00022 -0.00025 1.95794 A10 1.93915 0.00002 0.00000 0.00011 0.00010 1.93925 A11 1.90115 0.00001 0.00003 0.00006 0.00010 1.90124 A12 1.90997 -0.00002 0.00000 -0.00011 -0.00011 1.90986 A13 1.89899 0.00000 -0.00001 -0.00005 -0.00007 1.89893 A14 2.10243 0.00000 -0.00002 0.00002 0.00000 2.10242 A15 2.08557 0.00000 0.00002 0.00000 0.00002 2.08559 A16 2.09513 0.00000 0.00000 -0.00002 -0.00001 2.09512 A17 2.08734 0.00001 0.00002 0.00001 0.00003 2.08737 A18 2.09753 -0.00002 -0.00001 -0.00014 -0.00015 2.09738 A19 2.09830 0.00001 -0.00001 0.00013 0.00012 2.09842 A20 2.10037 -0.00001 -0.00001 -0.00001 -0.00002 2.10035 A21 2.09586 0.00002 0.00000 0.00015 0.00015 2.09600 A22 2.08695 -0.00002 0.00001 -0.00014 -0.00013 2.08682 A23 2.09083 -0.00002 -0.00003 -0.00003 -0.00006 2.09077 A24 2.07226 0.00002 0.00002 0.00009 0.00011 2.07237 A25 2.12006 0.00000 0.00000 -0.00006 -0.00005 2.12001 D1 3.09323 0.00016 0.00027 -0.00029 -0.00002 3.09321 D2 0.01173 -0.00014 -0.00023 0.00009 -0.00014 0.01160 D3 -0.03201 0.00018 0.00033 -0.00049 -0.00017 -0.03218 D4 -3.11351 -0.00013 -0.00017 -0.00011 -0.00029 -3.11379 D5 -0.00916 0.00006 0.00010 -0.00008 0.00003 -0.00914 D6 -3.13953 0.00004 0.00007 0.00002 0.00010 -3.13944 D7 3.11595 0.00004 0.00005 0.00013 0.00018 3.11612 D8 -0.01443 0.00002 0.00002 0.00023 0.00025 -0.01418 D9 1.13097 -0.00098 0.00000 0.00000 0.00000 1.13097 D10 -2.06953 -0.00068 0.00049 -0.00037 0.00012 -2.06941 D11 -0.00367 0.00014 0.00022 -0.00012 0.00010 -0.00356 D12 3.12985 0.00012 0.00016 -0.00020 -0.00004 3.12982 D13 -3.08724 -0.00015 -0.00025 0.00026 0.00000 -3.08724 D14 0.04628 -0.00017 -0.00031 0.00017 -0.00014 0.04615 D15 3.12973 0.00000 0.00055 0.00023 0.00078 3.13050 D16 -1.07701 0.00002 0.00058 0.00032 0.00090 -1.07611 D17 1.05315 -0.00001 0.00054 0.00017 0.00071 1.05387 D18 -0.00148 0.00003 0.00003 0.00009 0.00012 -0.00136 D19 -3.13698 -0.00001 -0.00001 0.00005 0.00005 -3.13693 D20 3.12883 0.00005 0.00006 -0.00001 0.00005 3.12888 D21 -0.00667 0.00001 0.00002 -0.00005 -0.00003 -0.00669 D22 0.00964 -0.00003 -0.00004 -0.00011 -0.00016 0.00949 D23 -3.13598 -0.00005 -0.00005 0.00004 -0.00001 -3.13599 D24 -3.13805 0.00001 0.00000 -0.00008 -0.00008 -3.13813 D25 -0.00048 -0.00001 -0.00001 0.00007 0.00006 -0.00042 D26 -0.00708 -0.00005 -0.00009 0.00013 0.00004 -0.00703 D27 -3.14037 -0.00003 -0.00003 0.00021 0.00019 -3.14018 D28 3.13852 -0.00004 -0.00007 -0.00002 -0.00010 3.13843 D29 0.00523 -0.00002 -0.00002 0.00006 0.00005 0.00527 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002349 0.001800 NO RMS Displacement 0.000482 0.001200 YES Predicted change in Energy=-5.781698D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054059 -0.454029 -0.120157 2 6 0 0.037660 -0.353249 1.272334 3 8 0 1.206743 -0.646492 1.942818 4 6 0 2.308867 0.211485 1.665319 5 6 0 -1.272969 -0.203520 -0.751010 6 6 0 -2.401742 0.135716 -0.001356 7 6 0 -2.305846 0.222108 1.388986 8 6 0 -1.088536 -0.017252 2.027841 9 1 0 -0.993571 0.043634 3.107747 10 1 0 -3.180347 0.480341 1.980577 11 1 0 -3.349595 0.325577 -0.497103 12 1 0 -1.342293 -0.284409 -1.832765 13 1 0 0.819134 -0.740970 -0.698960 14 1 0 3.139202 -0.147495 2.277881 15 1 0 2.604973 0.177362 0.608557 16 1 0 2.078620 1.251190 1.935072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399143 0.000000 3 O 2.425393 1.379237 0.000000 4 C 3.035500 2.373129 1.424011 0.000000 5 C 1.395160 2.415386 3.688076 4.340556 0.000000 6 C 2.423536 2.795006 4.172868 4.997338 1.396851 7 C 2.793782 2.415919 3.660530 4.622991 2.414038 8 C 2.423801 1.397141 2.381486 3.424338 2.791187 9 H 3.398488 2.142358 2.583547 3.607613 3.876746 10 H 3.880697 3.398832 4.529651 5.504829 3.401078 11 H 3.407408 3.881393 5.259121 6.058653 2.157960 12 H 2.149731 3.398625 4.569871 5.080696 1.086988 13 H 1.086193 2.155697 2.671733 2.952336 2.160661 14 H 4.005180 3.266959 2.023775 1.092499 5.352063 15 H 2.828451 2.704300 2.100961 1.097993 4.126975 16 H 3.417611 2.679359 2.088403 1.098529 4.534795 6 7 8 9 10 6 C 0.000000 7 C 1.396320 0.000000 8 C 2.421890 1.395447 0.000000 9 H 3.414374 2.169806 1.085782 0.000000 10 H 2.157094 1.086931 2.150699 2.498643 0.000000 11 H 1.086387 2.158112 3.406649 4.315702 2.488272 12 H 2.157081 3.400687 3.878150 4.963656 4.301729 13 H 3.410172 3.879760 3.405645 4.288650 4.966626 14 H 5.998099 5.529493 4.237128 4.219600 6.357616 15 H 5.043900 4.972647 3.961597 4.383304 5.953501 16 H 5.006764 4.536603 3.412980 3.503101 5.315357 11 12 13 14 15 11 H 0.000000 12 H 2.487034 0.000000 13 H 4.307734 2.483089 0.000000 14 H 7.073106 6.082759 3.820538 0.000000 15 H 6.058163 4.664139 2.396279 1.782575 0.000000 16 H 6.019781 5.315761 3.534562 1.788483 1.786000 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8735428 1.5449072 1.2369493 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7909600305 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.74D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000075 -0.000119 0.000111 Rot= 1.000000 0.000016 0.000010 0.000014 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766874204 A.U. after 7 cycles NFock= 7 Conv=0.19D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000218357 0.000693272 -0.000057361 2 6 -0.000242625 -0.001237879 -0.000129476 3 8 -0.000152821 0.000959376 0.000694958 4 6 0.000178306 -0.000422471 -0.000513492 5 6 -0.000006639 0.000005160 0.000000362 6 6 -0.000000136 -0.000003170 0.000003096 7 6 -0.000000454 0.000003232 -0.000004531 8 6 -0.000000367 -0.000004919 -0.000000092 9 1 -0.000000838 -0.000000864 -0.000000835 10 1 0.000001181 -0.000000792 0.000001745 11 1 0.000000763 0.000000494 -0.000001076 12 1 0.000000342 -0.000000853 0.000000353 13 1 -0.000000163 -0.000001011 -0.000000756 14 1 0.000002799 0.000004116 0.000002210 15 1 0.000000411 0.000003081 0.000001784 16 1 0.000001885 0.000003226 0.000003109 ------------------------------------------------------------------- Cartesian Forces: Max 0.001237879 RMS 0.000290132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000967113 RMS 0.000150424 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 19 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.05D-08 DEPred=-5.78D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.66D-03 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00337 0.01675 0.02057 0.02129 0.02148 Eigenvalues --- 0.02206 0.02365 0.02605 0.02636 0.02833 Eigenvalues --- 0.10413 0.10650 0.12482 0.14105 0.15836 Eigenvalues --- 0.15944 0.15990 0.16868 0.18397 0.18629 Eigenvalues --- 0.21256 0.22138 0.22348 0.24287 0.26390 Eigenvalues --- 0.33255 0.34038 0.34848 0.35027 0.35168 Eigenvalues --- 0.35180 0.35272 0.35419 0.35493 0.40996 Eigenvalues --- 0.42113 0.43257 0.46149 0.46768 0.48790 Eigenvalues --- 0.501081000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.08897270D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05292 -0.05292 Iteration 1 RMS(Cart)= 0.00005609 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64400 -0.00001 0.00000 -0.00001 -0.00001 2.64399 R2 2.63647 0.00000 0.00000 0.00001 0.00001 2.63648 R3 2.05261 0.00000 0.00000 0.00000 0.00000 2.05261 R4 2.60638 0.00000 0.00000 0.00001 0.00001 2.60639 R5 2.64021 0.00000 0.00000 0.00000 0.00000 2.64021 R6 2.69099 -0.00001 -0.00001 -0.00002 -0.00002 2.69097 R7 2.06452 0.00000 0.00000 0.00000 0.00001 2.06453 R8 2.07491 0.00000 0.00000 -0.00001 -0.00001 2.07490 R9 2.07592 0.00000 0.00000 0.00001 0.00001 2.07593 R10 2.63967 0.00000 0.00000 0.00000 0.00000 2.63966 R11 2.05411 0.00000 0.00000 0.00000 0.00000 2.05411 R12 2.63866 0.00000 0.00000 -0.00001 -0.00001 2.63865 R13 2.05297 0.00000 0.00000 0.00000 0.00000 2.05297 R14 2.63701 0.00000 0.00000 0.00000 0.00000 2.63702 R15 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R16 2.05183 0.00000 0.00000 0.00000 0.00000 2.05183 A1 2.08790 -0.00001 0.00000 0.00000 -0.00001 2.08789 A2 2.09055 0.00000 0.00000 0.00001 0.00001 2.09056 A3 2.10462 0.00000 0.00000 0.00000 0.00000 2.10462 A4 2.12242 -0.00001 -0.00001 -0.00001 -0.00003 2.12239 A5 2.09747 0.00002 0.00001 0.00000 0.00000 2.09747 A6 2.06180 0.00001 0.00001 0.00002 0.00002 2.06182 A7 2.01883 0.00000 -0.00001 0.00001 -0.00001 2.01883 A8 1.85563 0.00000 0.00001 0.00002 0.00003 1.85565 A9 1.95794 0.00000 -0.00001 0.00004 0.00003 1.95798 A10 1.93925 0.00000 0.00001 0.00000 0.00000 1.93925 A11 1.90124 0.00000 0.00001 0.00000 0.00001 1.90125 A12 1.90986 -0.00001 -0.00001 -0.00005 -0.00006 1.90981 A13 1.89893 0.00000 0.00000 -0.00001 -0.00002 1.89891 A14 2.10242 0.00000 0.00000 0.00001 0.00001 2.10243 A15 2.08559 0.00000 0.00000 -0.00001 -0.00001 2.08558 A16 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A17 2.08737 0.00000 0.00000 -0.00001 0.00000 2.08737 A18 2.09738 0.00000 -0.00001 -0.00001 -0.00001 2.09737 A19 2.09842 0.00000 0.00001 0.00001 0.00002 2.09844 A20 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A21 2.09600 0.00000 0.00001 0.00001 0.00002 2.09602 A22 2.08682 0.00000 -0.00001 -0.00001 -0.00002 2.08680 A23 2.09077 -0.00001 0.00000 0.00000 0.00000 2.09077 A24 2.07237 0.00000 0.00001 0.00000 0.00001 2.07238 A25 2.12001 0.00000 0.00000 -0.00001 -0.00001 2.12000 D1 3.09321 0.00016 0.00000 -0.00001 -0.00001 3.09320 D2 0.01160 -0.00014 -0.00001 0.00002 0.00001 0.01161 D3 -0.03218 0.00018 -0.00001 0.00005 0.00004 -0.03214 D4 -3.11379 -0.00012 -0.00002 0.00008 0.00006 -3.11373 D5 -0.00914 0.00006 0.00000 0.00000 0.00000 -0.00913 D6 -3.13944 0.00004 0.00001 0.00004 0.00004 -3.13939 D7 3.11612 0.00004 0.00001 -0.00006 -0.00005 3.11608 D8 -0.01418 0.00002 0.00001 -0.00002 -0.00001 -0.01418 D9 1.13097 -0.00097 0.00000 0.00000 0.00000 1.13097 D10 -2.06941 -0.00067 0.00001 -0.00003 -0.00003 -2.06944 D11 -0.00356 0.00014 0.00001 -0.00005 -0.00005 -0.00361 D12 3.12982 0.00012 0.00000 -0.00002 -0.00002 3.12980 D13 -3.08724 -0.00015 0.00000 -0.00002 -0.00002 -3.08726 D14 0.04615 -0.00017 -0.00001 0.00002 0.00001 0.04616 D15 3.13050 0.00000 0.00004 0.00004 0.00008 3.13059 D16 -1.07611 0.00000 0.00005 0.00008 0.00013 -1.07598 D17 1.05387 0.00000 0.00004 0.00009 0.00013 1.05399 D18 -0.00136 0.00003 0.00001 0.00001 0.00001 -0.00134 D19 -3.13693 -0.00001 0.00000 -0.00002 -0.00001 -3.13694 D20 3.12888 0.00005 0.00000 -0.00003 -0.00003 3.12885 D21 -0.00669 0.00001 0.00000 -0.00005 -0.00005 -0.00675 D22 0.00949 -0.00003 -0.00001 -0.00004 -0.00005 0.00944 D23 -3.13599 -0.00005 0.00000 0.00000 0.00000 -3.13600 D24 -3.13813 0.00001 0.00000 -0.00002 -0.00002 -3.13815 D25 -0.00042 -0.00001 0.00000 0.00002 0.00002 -0.00040 D26 -0.00703 -0.00005 0.00000 0.00006 0.00006 -0.00697 D27 -3.14018 -0.00003 0.00001 0.00002 0.00003 -3.14015 D28 3.13843 -0.00004 -0.00001 0.00003 0.00002 3.13845 D29 0.00527 -0.00002 0.00000 -0.00001 -0.00001 0.00526 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000207 0.001800 YES RMS Displacement 0.000056 0.001200 YES Predicted change in Energy=-2.173170D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3991 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3952 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0862 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3792 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3971 -DE/DX = 0.0 ! ! R6 R(3,4) 1.424 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0925 -DE/DX = 0.0 ! ! R8 R(4,15) 1.098 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0985 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3969 -DE/DX = 0.0 ! ! R11 R(5,12) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3963 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0864 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3954 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0858 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.6277 -DE/DX = 0.0 ! ! A2 A(2,1,13) 119.7798 -DE/DX = 0.0 ! ! A3 A(5,1,13) 120.5859 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6055 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.1763 -DE/DX = 0.0 ! ! A6 A(3,2,8) 118.1322 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.6706 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.3195 -DE/DX = 0.0 ! ! A9 A(3,4,15) 112.182 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.1109 -DE/DX = 0.0 ! ! A11 A(14,4,15) 108.9332 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.427 -DE/DX = 0.0 ! ! A13 A(15,4,16) 108.8005 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.46 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.4954 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0415 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.5976 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.1711 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.2305 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.3414 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0921 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.5661 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.7924 -DE/DX = 0.0 ! ! A24 A(2,8,9) 118.7383 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.4675 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 177.2282 -DE/DX = 0.0002 ! ! D2 D(5,1,2,8) 0.6645 -DE/DX = -0.0001 ! ! D3 D(13,1,2,3) -1.8436 -DE/DX = 0.0002 ! ! D4 D(13,1,2,8) -178.4072 -DE/DX = -0.0001 ! ! D5 D(2,1,5,6) -0.5235 -DE/DX = 0.0001 ! ! D6 D(2,1,5,12) -179.8764 -DE/DX = 0.0 ! ! D7 D(13,1,5,6) 178.5406 -DE/DX = 0.0 ! ! D8 D(13,1,5,12) -0.8122 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 64.8 -DE/DX = -0.001 ! ! D10 D(8,2,3,4) -118.5685 -DE/DX = -0.0007 ! ! D11 D(1,2,8,7) -0.2042 -DE/DX = 0.0001 ! ! D12 D(1,2,8,9) 179.3253 -DE/DX = 0.0001 ! ! D13 D(3,2,8,7) -176.8856 -DE/DX = -0.0002 ! ! D14 D(3,2,8,9) 2.644 -DE/DX = -0.0002 ! ! D15 D(2,3,4,14) 179.3647 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -61.6564 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 60.382 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) -0.0777 -DE/DX = 0.0 ! ! D19 D(1,5,6,11) -179.7328 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.2716 -DE/DX = 0.0 ! ! D21 D(12,5,6,11) -0.3835 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.5435 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) -179.6792 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) -179.8016 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.0242 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) -0.4029 -DE/DX = -0.0001 ! ! D27 D(6,7,8,9) -179.9193 -DE/DX = 0.0 ! ! D28 D(10,7,8,2) 179.8185 -DE/DX = 0.0 ! ! D29 D(10,7,8,9) 0.3021 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01571104 RMS(Int)= 0.00480684 Iteration 2 RMS(Cart)= 0.00019173 RMS(Int)= 0.00480464 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00480464 Iteration 1 RMS(Cart)= 0.00645203 RMS(Int)= 0.00196662 Iteration 2 RMS(Cart)= 0.00264441 RMS(Int)= 0.00219143 Iteration 3 RMS(Cart)= 0.00108276 RMS(Int)= 0.00239255 Iteration 4 RMS(Cart)= 0.00044319 RMS(Int)= 0.00248836 Iteration 5 RMS(Cart)= 0.00018138 RMS(Int)= 0.00252951 Iteration 6 RMS(Cart)= 0.00007423 RMS(Int)= 0.00254665 Iteration 7 RMS(Cart)= 0.00003038 RMS(Int)= 0.00255372 Iteration 8 RMS(Cart)= 0.00001243 RMS(Int)= 0.00255662 Iteration 9 RMS(Cart)= 0.00000509 RMS(Int)= 0.00255781 Iteration 10 RMS(Cart)= 0.00000208 RMS(Int)= 0.00255829 Iteration 11 RMS(Cart)= 0.00000085 RMS(Int)= 0.00255849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061575 -0.469356 -0.135411 2 6 0 0.044532 -0.354648 1.255131 3 8 0 1.213785 -0.662618 1.918703 4 6 0 2.307308 0.218603 1.682921 5 6 0 -1.284037 -0.215183 -0.757889 6 6 0 -2.404019 0.137450 -0.001513 7 6 0 -2.296060 0.231473 1.387305 8 6 0 -1.074992 -0.011492 2.017568 9 1 0 -0.971608 0.053276 3.096476 10 1 0 -3.164310 0.497458 1.984649 11 1 0 -3.354867 0.329581 -0.490608 12 1 0 -1.363339 -0.304901 -1.838268 13 1 0 0.803910 -0.768936 -0.719379 14 1 0 3.138901 -0.156439 2.284074 15 1 0 2.608601 0.232242 0.627090 16 1 0 2.064012 1.243489 1.994931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399293 0.000000 3 O 2.425546 1.379248 0.000000 4 C 3.064510 2.373136 1.424056 0.000000 5 C 1.395169 2.415946 3.688286 4.363884 0.000000 6 C 2.423466 2.795838 4.173229 5.004048 1.396716 7 C 2.793340 2.416480 3.660709 4.612868 2.413618 8 C 2.423215 1.397283 2.381646 3.406594 2.790762 9 H 3.397999 2.142311 2.583717 3.574459 3.876315 10 H 3.880251 3.399257 4.529662 5.487021 3.400706 11 H 3.407380 3.882227 5.259450 6.066034 2.157903 12 H 2.149734 3.399072 4.569941 5.113363 1.086994 13 H 1.086201 2.155685 2.671849 3.001081 2.160474 14 H 4.024285 3.266976 2.023805 1.092515 5.368368 15 H 2.864172 2.704316 2.101083 1.098064 4.155838 16 H 3.462703 2.679486 2.088527 1.098605 4.573312 6 7 8 9 10 6 C 0.000000 7 C 1.396176 0.000000 8 C 2.421814 1.395447 0.000000 9 H 3.414150 2.169607 1.085784 0.000000 10 H 2.156963 1.086935 2.150666 2.498279 0.000000 11 H 1.086389 2.158067 3.406627 4.315488 2.488251 12 H 2.156933 3.400291 3.877719 4.963209 4.301392 13 H 3.409938 3.879272 3.405125 4.288269 4.966115 14 H 6.002853 5.522090 4.224800 4.195267 6.344108 15 H 5.052769 4.963227 3.944831 4.352906 5.936312 16 H 5.017211 4.517036 3.380656 3.441656 5.281289 11 12 13 14 15 11 H 0.000000 12 H 2.486954 0.000000 13 H 4.307494 2.482783 0.000000 14 H 7.078425 6.106219 3.853319 0.000000 15 H 6.068086 4.705615 2.464192 1.782663 0.000000 16 H 6.031366 5.370071 3.606271 1.788516 1.786109 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8765082 1.5405715 1.2367585 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6918505563 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.73D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000953 -0.005893 -0.011864 Rot= 1.000000 0.000220 -0.000602 0.000562 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766751332 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000831699 0.001180992 0.000010770 2 6 -0.001601384 -0.002774348 0.000180618 3 8 0.000443365 0.001053113 0.000338208 4 6 0.000084798 -0.000263639 -0.000446315 5 6 0.000055400 0.000046831 -0.000099575 6 6 0.000013647 -0.000074090 0.000033630 7 6 -0.000094339 0.000195632 0.000137393 8 6 0.000202923 0.000671599 -0.000140978 9 1 -0.000033853 -0.000033099 0.000032409 10 1 -0.000019096 -0.000030940 0.000001930 11 1 -0.000005614 -0.000005287 0.000002756 12 1 0.000011770 -0.000016762 0.000006988 13 1 0.000215967 0.000024045 0.000107382 14 1 0.000022657 0.000046802 0.000022818 15 1 -0.000200817 -0.000038932 -0.000182877 16 1 0.000072876 0.000018082 -0.000005157 ------------------------------------------------------------------- Cartesian Forces: Max 0.002774348 RMS 0.000555742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001342225 RMS 0.000334790 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 20 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00337 0.01675 0.02057 0.02129 0.02148 Eigenvalues --- 0.02206 0.02365 0.02605 0.02636 0.02833 Eigenvalues --- 0.10413 0.10649 0.12482 0.14105 0.15836 Eigenvalues --- 0.15944 0.15990 0.16868 0.18396 0.18627 Eigenvalues --- 0.21250 0.22138 0.22328 0.24270 0.26389 Eigenvalues --- 0.33255 0.34038 0.34848 0.35026 0.35168 Eigenvalues --- 0.35180 0.35272 0.35419 0.35493 0.40993 Eigenvalues --- 0.42111 0.43257 0.46149 0.46768 0.48789 Eigenvalues --- 0.501071000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.80989747D-05 EMin= 3.37097851D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01447916 RMS(Int)= 0.00015127 Iteration 2 RMS(Cart)= 0.00017847 RMS(Int)= 0.00002099 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002099 Iteration 1 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64428 -0.00040 0.00000 -0.00076 -0.00075 2.64353 R2 2.63649 -0.00001 0.00000 -0.00009 -0.00009 2.63639 R3 2.05262 0.00011 0.00000 0.00021 0.00021 2.05283 R4 2.60640 0.00004 0.00000 0.00125 0.00125 2.60765 R5 2.64048 -0.00003 0.00000 -0.00081 -0.00080 2.63968 R6 2.69108 -0.00006 0.00000 0.00007 0.00007 2.69115 R7 2.06455 0.00001 0.00000 0.00008 0.00008 2.06464 R8 2.07504 0.00012 0.00000 -0.00002 -0.00002 2.07502 R9 2.07606 0.00000 0.00000 0.00029 0.00029 2.07635 R10 2.63941 0.00019 0.00000 0.00050 0.00050 2.63991 R11 2.05412 -0.00001 0.00000 -0.00007 -0.00007 2.05405 R12 2.63839 0.00016 0.00000 -0.00002 -0.00002 2.63837 R13 2.05298 0.00000 0.00000 0.00005 0.00005 2.05302 R14 2.63701 0.00003 0.00000 0.00053 0.00053 2.63754 R15 2.05401 0.00001 0.00000 -0.00003 -0.00003 2.05398 R16 2.05183 0.00003 0.00000 0.00003 0.00003 2.05186 A1 2.08850 -0.00014 0.00000 -0.00054 -0.00053 2.08797 A2 2.09030 -0.00015 0.00000 -0.00192 -0.00193 2.08838 A3 2.10429 0.00028 0.00000 0.00242 0.00241 2.10670 A4 2.12243 -0.00120 0.00000 -0.00562 -0.00570 2.11673 A5 2.09627 0.00042 0.00000 0.00196 0.00191 2.09818 A6 2.06183 0.00085 0.00000 0.00511 0.00504 2.06688 A7 2.01878 -0.00101 0.00000 -0.00486 -0.00486 2.01392 A8 1.85560 0.00014 0.00000 0.00128 0.00128 1.85688 A9 1.95799 -0.00036 0.00000 -0.00154 -0.00154 1.95644 A10 1.93929 0.00013 0.00000 0.00026 0.00025 1.93954 A11 1.90127 0.00014 0.00000 0.00152 0.00152 1.90279 A12 1.90980 -0.00005 0.00000 -0.00079 -0.00079 1.90900 A13 1.89891 0.00001 0.00000 -0.00064 -0.00064 1.89827 A14 2.10248 -0.00008 0.00000 -0.00070 -0.00070 2.10178 A15 2.08557 0.00002 0.00000 0.00060 0.00060 2.08617 A16 2.09507 0.00006 0.00000 0.00011 0.00011 2.09518 A17 2.08712 0.00011 0.00000 0.00085 0.00084 2.08796 A18 2.09748 -0.00005 0.00000 -0.00045 -0.00045 2.09703 A19 2.09855 -0.00006 0.00000 -0.00038 -0.00038 2.09817 A20 2.10043 -0.00014 0.00000 -0.00026 -0.00026 2.10016 A21 2.09599 0.00006 0.00000 0.00003 0.00003 2.09603 A22 2.08676 0.00008 0.00000 0.00023 0.00023 2.08699 A23 2.09140 -0.00017 0.00000 -0.00115 -0.00114 2.09026 A24 2.07209 0.00011 0.00000 0.00115 0.00114 2.07323 A25 2.11967 0.00006 0.00000 -0.00001 -0.00002 2.11966 D1 3.08266 0.00053 0.00000 0.01188 0.01183 3.09448 D2 0.02070 -0.00043 0.00000 -0.01011 -0.01011 0.01059 D3 -0.04385 0.00055 0.00000 0.01459 0.01454 -0.02930 D4 -3.10581 -0.00041 0.00000 -0.00740 -0.00739 -3.11320 D5 -0.01279 0.00017 0.00000 0.00469 0.00468 -0.00812 D6 3.14137 0.00012 0.00000 0.00380 0.00380 -3.13802 D7 3.11359 0.00015 0.00000 0.00192 0.00190 3.11548 D8 -0.01544 0.00010 0.00000 0.00103 0.00101 -0.01443 D9 1.19380 -0.00134 0.00000 0.00000 0.00000 1.19381 D10 -2.02590 -0.00042 0.00000 0.02144 0.02143 -2.00448 D11 -0.01265 0.00040 0.00000 0.00919 0.00920 -0.00345 D12 3.12205 0.00033 0.00000 0.00703 0.00705 3.12910 D13 -3.07735 -0.00043 0.00000 -0.01156 -0.01163 -3.08898 D14 0.05735 -0.00050 0.00000 -0.01372 -0.01378 0.04357 D15 3.13058 0.00008 0.00000 0.01808 0.01808 -3.13452 D16 -1.07599 0.00014 0.00000 0.01986 0.01986 -1.05613 D17 1.05402 -0.00002 0.00000 0.01812 0.01812 1.07214 D18 -0.00314 0.00010 0.00000 0.00165 0.00166 -0.00148 D19 -3.13632 -0.00002 0.00000 -0.00045 -0.00044 -3.13676 D20 3.12581 0.00016 0.00000 0.00256 0.00255 3.12836 D21 -0.00737 0.00003 0.00000 0.00046 0.00045 -0.00692 D22 0.01129 -0.00013 0.00000 -0.00259 -0.00259 0.00870 D23 -3.13302 -0.00012 0.00000 -0.00240 -0.00240 -3.13542 D24 -3.13872 0.00000 0.00000 -0.00049 -0.00049 -3.13921 D25 0.00016 0.00000 0.00000 -0.00030 -0.00030 -0.00015 D26 -0.00341 -0.00013 0.00000 -0.00283 -0.00283 -0.00624 D27 -3.13792 -0.00005 0.00000 -0.00061 -0.00063 -3.13854 D28 3.14088 -0.00013 0.00000 -0.00302 -0.00302 3.13787 D29 0.00638 -0.00005 0.00000 -0.00080 -0.00081 0.00557 Item Value Threshold Converged? Maximum Force 0.001200 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.055041 0.001800 NO RMS Displacement 0.014503 0.001200 NO Predicted change in Energy=-2.913987D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058980 -0.478950 -0.131767 2 6 0 0.042667 -0.369658 1.259142 3 8 0 1.216809 -0.672638 1.917733 4 6 0 2.298672 0.222433 1.680106 5 6 0 -1.278702 -0.218361 -0.756851 6 6 0 -2.397999 0.140618 -0.001962 7 6 0 -2.292105 0.236519 1.386874 8 6 0 -1.073631 -0.014024 2.019811 9 1 0 -0.971508 0.052562 3.098745 10 1 0 -3.159625 0.509626 1.982033 11 1 0 -3.346804 0.338199 -0.492904 12 1 0 -1.356655 -0.307040 -1.837377 13 1 0 0.808053 -0.781898 -0.711893 14 1 0 3.144332 -0.155313 2.259633 15 1 0 2.579474 0.258535 0.619178 16 1 0 2.052244 1.239389 2.015278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398895 0.000000 3 O 2.421901 1.379909 0.000000 4 C 3.055053 2.370093 1.424095 0.000000 5 C 1.395120 2.415189 3.686102 4.350939 0.000000 6 C 2.423164 2.794211 4.172943 4.989466 1.396979 7 C 2.793746 2.415559 3.663448 4.600154 2.414427 8 C 2.423833 1.396859 2.385437 3.397608 2.791713 9 H 3.398738 2.142652 2.590258 3.568679 3.877291 10 H 3.880649 3.398586 4.533769 5.474181 3.401370 11 H 3.407043 3.880624 5.259233 6.050353 2.157886 12 H 2.150028 3.398596 4.566973 5.100437 1.086958 13 H 1.086310 2.154237 2.663448 2.992038 2.161976 14 H 4.010579 3.266076 2.024812 1.092558 5.354100 15 H 2.840641 2.690645 2.100044 1.098054 4.123883 16 H 3.466953 2.683128 2.088855 1.098757 4.572192 6 7 8 9 10 6 C 0.000000 7 C 1.396165 0.000000 8 C 2.421865 1.395728 0.000000 9 H 3.414236 2.169865 1.085799 0.000000 10 H 2.156960 1.086919 2.151048 2.498762 0.000000 11 H 1.086413 2.157845 3.406628 4.315502 2.487917 12 H 2.157208 3.400929 3.878642 4.964167 4.301806 13 H 3.410837 3.879816 3.404787 4.287671 4.966663 14 H 5.993315 5.519971 4.227138 4.205646 6.345005 15 H 5.017466 4.931746 3.921893 4.335914 5.904040 16 H 5.008116 4.502667 3.367813 3.424257 5.262817 11 12 13 14 15 11 H 0.000000 12 H 2.486892 0.000000 13 H 4.308759 2.485592 0.000000 14 H 7.067875 6.088301 3.831551 0.000000 15 H 6.030244 4.674148 2.447894 1.783656 0.000000 16 H 6.021034 5.371685 3.615395 1.788172 1.785817 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8594303 1.5451149 1.2408820 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8219853975 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.73D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.002671 -0.006581 0.000985 Rot= 1.000000 0.000209 0.000097 0.000456 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766781205 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000141034 0.000540357 -0.000119317 2 6 -0.000177543 -0.001067453 -0.000105371 3 8 -0.000155643 0.000714151 0.000570970 4 6 0.000185084 -0.000185297 -0.000296260 5 6 0.000028624 -0.000035426 -0.000003420 6 6 0.000014569 0.000028184 -0.000080265 7 6 0.000034572 -0.000034808 0.000104431 8 6 -0.000028391 0.000086699 0.000014475 9 1 0.000005414 -0.000003176 0.000019191 10 1 -0.000005872 0.000000025 0.000001548 11 1 0.000000342 -0.000001288 0.000007055 12 1 -0.000000708 0.000015262 -0.000014071 13 1 0.000009558 0.000040193 0.000004017 14 1 -0.000012206 -0.000035907 -0.000019103 15 1 -0.000035105 -0.000042841 -0.000052799 16 1 -0.000003728 -0.000018676 -0.000031080 ------------------------------------------------------------------- Cartesian Forces: Max 0.001067453 RMS 0.000231292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000809939 RMS 0.000128917 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 20 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.99D-05 DEPred=-2.91D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 5.17D-02 DXNew= 5.0454D-01 1.5497D-01 Trust test= 1.03D+00 RLast= 5.17D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00338 0.01686 0.02055 0.02123 0.02154 Eigenvalues --- 0.02206 0.02347 0.02528 0.02658 0.02832 Eigenvalues --- 0.10426 0.10643 0.12508 0.14096 0.15836 Eigenvalues --- 0.15944 0.15990 0.16856 0.18276 0.18603 Eigenvalues --- 0.21216 0.22136 0.22336 0.24526 0.26297 Eigenvalues --- 0.33255 0.34030 0.34839 0.35010 0.35167 Eigenvalues --- 0.35179 0.35272 0.35424 0.35493 0.41012 Eigenvalues --- 0.42114 0.43258 0.46197 0.46753 0.48819 Eigenvalues --- 0.500071000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.37220491D-07 EMin= 3.38395963D-03 Quartic linear search produced a step of 0.02788. Iteration 1 RMS(Cart)= 0.00044584 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000060 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64353 0.00005 -0.00002 0.00011 0.00009 2.64362 R2 2.63639 -0.00003 0.00000 -0.00003 -0.00003 2.63636 R3 2.05283 -0.00001 0.00001 -0.00002 -0.00001 2.05281 R4 2.60765 -0.00003 0.00003 -0.00010 -0.00006 2.60759 R5 2.63968 0.00002 -0.00002 0.00010 0.00007 2.63975 R6 2.69115 -0.00001 0.00000 0.00006 0.00006 2.69121 R7 2.06464 -0.00001 0.00000 -0.00003 -0.00002 2.06461 R8 2.07502 0.00004 0.00000 0.00011 0.00011 2.07513 R9 2.07635 -0.00002 0.00001 -0.00010 -0.00010 2.07625 R10 2.63991 0.00002 0.00001 -0.00001 0.00000 2.63991 R11 2.05405 0.00001 0.00000 0.00003 0.00003 2.05408 R12 2.63837 0.00010 0.00000 0.00022 0.00022 2.63859 R13 2.05302 0.00000 0.00000 0.00000 0.00000 2.05302 R14 2.63754 -0.00004 0.00001 -0.00011 -0.00010 2.63744 R15 2.05398 0.00001 0.00000 0.00001 0.00001 2.05399 R16 2.05186 0.00002 0.00000 0.00005 0.00005 2.05192 A1 2.08797 -0.00001 -0.00001 0.00003 0.00002 2.08799 A2 2.08838 0.00000 -0.00005 -0.00004 -0.00010 2.08828 A3 2.10670 0.00001 0.00007 0.00002 0.00009 2.10679 A4 2.11673 0.00001 -0.00016 0.00018 0.00002 2.11676 A5 2.09818 0.00004 0.00005 0.00006 0.00011 2.09829 A6 2.06688 -0.00004 0.00014 -0.00023 -0.00009 2.06678 A7 2.01392 -0.00007 -0.00014 -0.00015 -0.00029 2.01363 A8 1.85688 -0.00002 0.00004 -0.00010 -0.00006 1.85681 A9 1.95644 -0.00011 -0.00004 -0.00066 -0.00070 1.95574 A10 1.93954 0.00003 0.00001 0.00013 0.00013 1.93968 A11 1.90279 0.00002 0.00004 0.00002 0.00006 1.90285 A12 1.90900 0.00005 -0.00002 0.00051 0.00049 1.90949 A13 1.89827 0.00002 -0.00002 0.00012 0.00011 1.89838 A14 2.10178 -0.00002 -0.00002 -0.00010 -0.00012 2.10166 A15 2.08617 0.00001 0.00002 0.00006 0.00008 2.08625 A16 2.09518 0.00001 0.00000 0.00004 0.00004 2.09522 A17 2.08796 0.00002 0.00002 0.00007 0.00009 2.08805 A18 2.09703 -0.00001 -0.00001 0.00005 0.00004 2.09707 A19 2.09817 -0.00002 -0.00001 -0.00012 -0.00013 2.09804 A20 2.10016 0.00000 -0.00001 0.00002 0.00001 2.10017 A21 2.09603 0.00000 0.00000 -0.00009 -0.00009 2.09594 A22 2.08699 0.00000 0.00001 0.00007 0.00008 2.08707 A23 2.09026 -0.00003 -0.00003 -0.00009 -0.00012 2.09014 A24 2.07323 0.00001 0.00003 -0.00004 0.00000 2.07323 A25 2.11966 0.00002 0.00000 0.00012 0.00012 2.11978 D1 3.09448 0.00015 0.00033 0.00006 0.00039 3.09488 D2 0.01059 -0.00013 -0.00028 -0.00016 -0.00044 0.01015 D3 -0.02930 0.00014 0.00041 -0.00096 -0.00055 -0.02986 D4 -3.11320 -0.00013 -0.00021 -0.00118 -0.00139 -3.11459 D5 -0.00812 0.00005 0.00013 -0.00007 0.00006 -0.00805 D6 -3.13802 0.00002 0.00011 -0.00051 -0.00041 -3.13843 D7 3.11548 0.00005 0.00005 0.00097 0.00102 3.11650 D8 -0.01443 0.00003 0.00003 0.00052 0.00055 -0.01388 D9 1.19381 -0.00081 0.00000 0.00000 0.00000 1.19381 D10 -2.00448 -0.00054 0.00060 0.00023 0.00083 -2.00365 D11 -0.00345 0.00013 0.00026 0.00056 0.00082 -0.00263 D12 3.12910 0.00011 0.00020 0.00008 0.00028 3.12937 D13 -3.08898 -0.00013 -0.00032 0.00033 0.00001 -3.08897 D14 0.04357 -0.00016 -0.00038 -0.00015 -0.00054 0.04303 D15 -3.13452 0.00004 0.00050 -0.00017 0.00033 -3.13419 D16 -1.05613 0.00000 0.00055 -0.00058 -0.00003 -1.05616 D17 1.07214 -0.00003 0.00051 -0.00080 -0.00029 1.07185 D18 -0.00148 0.00002 0.00005 -0.00011 -0.00006 -0.00154 D19 -3.13676 -0.00001 -0.00001 0.00014 0.00013 -3.13664 D20 3.12836 0.00005 0.00007 0.00034 0.00041 3.12877 D21 -0.00692 0.00002 0.00001 0.00059 0.00060 -0.00632 D22 0.00870 -0.00001 -0.00007 0.00051 0.00044 0.00914 D23 -3.13542 -0.00004 -0.00007 0.00008 0.00001 -3.13541 D24 -3.13921 0.00002 -0.00001 0.00027 0.00025 -3.13895 D25 -0.00015 -0.00001 -0.00001 -0.00017 -0.00018 -0.00032 D26 -0.00624 -0.00006 -0.00008 -0.00074 -0.00082 -0.00706 D27 -3.13854 -0.00004 -0.00002 -0.00024 -0.00026 -3.13880 D28 3.13787 -0.00004 -0.00008 -0.00031 -0.00039 3.13748 D29 0.00557 -0.00001 -0.00002 0.00019 0.00017 0.00574 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001955 0.001800 NO RMS Displacement 0.000446 0.001200 YES Predicted change in Energy=-1.919636D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058911 -0.479368 -0.131730 2 6 0 0.042656 -0.370204 1.259244 3 8 0 1.216790 -0.673005 1.917865 4 6 0 2.298272 0.222554 1.680145 5 6 0 -1.278509 -0.218507 -0.756901 6 6 0 -2.397703 0.140686 -0.001963 7 6 0 -2.291886 0.236463 1.387003 8 6 0 -1.073448 -0.013906 2.019959 9 1 0 -0.971210 0.052786 3.098903 10 1 0 -3.159445 0.509741 1.982040 11 1 0 -3.346522 0.338396 -0.492822 12 1 0 -1.356358 -0.306698 -1.837490 13 1 0 0.808402 -0.781581 -0.711808 14 1 0 3.144201 -0.155083 2.259328 15 1 0 2.578439 0.258266 0.618977 16 1 0 2.051474 1.239460 2.015031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398943 0.000000 3 O 2.421930 1.379877 0.000000 4 C 3.054815 2.369878 1.424128 0.000000 5 C 1.395101 2.415229 3.686117 4.350528 0.000000 6 C 2.423068 2.794102 4.172816 4.988825 1.396978 7 C 2.793769 2.415461 3.663298 4.599530 2.414593 8 C 2.423986 1.396898 2.385376 3.397040 2.791929 9 H 3.398892 2.142706 2.590167 3.568082 3.877533 10 H 3.880680 3.398557 4.533700 5.473599 3.401480 11 H 3.406980 3.880512 5.259102 6.049703 2.157905 12 H 2.150070 3.398681 4.567051 5.100018 1.086973 13 H 1.086303 2.154215 2.663409 2.991562 2.162009 14 H 4.010267 3.265888 2.024785 1.092546 5.353692 15 H 2.839592 2.689817 2.099635 1.098111 4.122669 16 H 3.466508 2.682831 2.088938 1.098706 4.571440 6 7 8 9 10 6 C 0.000000 7 C 1.396280 0.000000 8 C 2.421925 1.395676 0.000000 9 H 3.414378 2.169913 1.085827 0.000000 10 H 2.157016 1.086926 2.151053 2.498912 0.000000 11 H 1.086411 2.157868 3.406620 4.315573 2.487830 12 H 2.157247 3.401117 3.878876 4.964428 4.301919 13 H 3.410802 3.879846 3.404884 4.287739 4.966703 14 H 5.992797 5.519538 4.226794 4.205318 6.344669 15 H 5.016113 4.930559 3.920856 4.335005 5.902923 16 H 5.007070 4.501689 3.366911 3.423390 5.261868 11 12 13 14 15 11 H 0.000000 12 H 2.486972 0.000000 13 H 4.308793 2.485731 0.000000 14 H 7.067343 6.087851 3.830940 0.000000 15 H 6.028904 4.672905 2.446488 1.783730 0.000000 16 H 6.019934 5.370832 3.614621 1.788430 1.785890 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8584555 1.5453804 1.2410575 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8272849350 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.73D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000122 -0.000290 0.000100 Rot= 1.000000 0.000013 0.000009 0.000015 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766781389 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000175241 0.000568941 -0.000060162 2 6 -0.000199146 -0.000999129 -0.000116446 3 8 -0.000149662 0.000725580 0.000602737 4 6 0.000173327 -0.000296374 -0.000424989 5 6 0.000012326 0.000000016 0.000010582 6 6 -0.000004819 -0.000004269 -0.000001129 7 6 0.000002824 0.000010290 0.000005491 8 6 -0.000010060 -0.000004596 -0.000001856 9 1 0.000000624 -0.000003213 -0.000001385 10 1 -0.000000707 0.000001916 -0.000000242 11 1 0.000001849 0.000000614 0.000001345 12 1 -0.000002765 0.000004967 -0.000001030 13 1 -0.000003446 -0.000001845 -0.000001531 14 1 -0.000004522 -0.000003762 -0.000005411 15 1 0.000006767 0.000004362 -0.000003087 16 1 0.000002168 -0.000003496 -0.000002887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000999129 RMS 0.000233674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000791380 RMS 0.000123166 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 20 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.84D-07 DEPred=-1.92D-07 R= 9.59D-01 Trust test= 9.59D-01 RLast= 2.98D-03 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00338 0.01695 0.02044 0.02118 0.02156 Eigenvalues --- 0.02206 0.02373 0.02520 0.02729 0.02829 Eigenvalues --- 0.10305 0.10590 0.12468 0.14101 0.15839 Eigenvalues --- 0.15946 0.15991 0.16877 0.18416 0.18941 Eigenvalues --- 0.21448 0.22102 0.22305 0.24482 0.26039 Eigenvalues --- 0.33253 0.33927 0.34671 0.35011 0.35167 Eigenvalues --- 0.35178 0.35278 0.35434 0.35499 0.41010 Eigenvalues --- 0.42088 0.43248 0.46489 0.46796 0.48655 Eigenvalues --- 0.503821000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.61470185D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96127 0.03873 Iteration 1 RMS(Cart)= 0.00009865 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64362 -0.00001 0.00000 -0.00001 -0.00001 2.64361 R2 2.63636 -0.00001 0.00000 -0.00002 -0.00002 2.63634 R3 2.05281 0.00000 0.00000 -0.00001 0.00000 2.05281 R4 2.60759 0.00001 0.00000 0.00001 0.00002 2.60761 R5 2.63975 0.00000 0.00000 0.00003 0.00002 2.63978 R6 2.69121 0.00002 0.00000 0.00005 0.00005 2.69126 R7 2.06461 -0.00001 0.00000 -0.00002 -0.00002 2.06460 R8 2.07513 0.00000 0.00000 0.00002 0.00001 2.07514 R9 2.07625 0.00000 0.00000 -0.00001 -0.00001 2.07625 R10 2.63991 0.00000 0.00000 0.00000 0.00000 2.63990 R11 2.05408 0.00000 0.00000 0.00000 0.00000 2.05408 R12 2.63859 0.00000 -0.00001 0.00001 0.00000 2.63859 R13 2.05302 0.00000 0.00000 -0.00001 -0.00001 2.05301 R14 2.63744 0.00000 0.00000 -0.00002 -0.00001 2.63743 R15 2.05399 0.00000 0.00000 0.00000 0.00000 2.05399 R16 2.05192 0.00000 0.00000 0.00000 0.00000 2.05191 A1 2.08799 -0.00001 0.00000 -0.00002 -0.00002 2.08797 A2 2.08828 0.00001 0.00000 0.00002 0.00002 2.08830 A3 2.10679 0.00000 0.00000 0.00000 -0.00001 2.10678 A4 2.11676 0.00001 0.00000 0.00002 0.00002 2.11678 A5 2.09829 0.00001 0.00000 0.00000 0.00000 2.09829 A6 2.06678 0.00000 0.00000 -0.00002 -0.00002 2.06677 A7 2.01363 0.00000 0.00001 -0.00002 -0.00001 2.01362 A8 1.85681 -0.00001 0.00000 -0.00003 -0.00003 1.85678 A9 1.95574 0.00001 0.00003 0.00003 0.00005 1.95579 A10 1.93968 0.00000 -0.00001 0.00001 0.00001 1.93968 A11 1.90285 0.00000 0.00000 -0.00002 -0.00003 1.90282 A12 1.90949 0.00000 -0.00002 0.00005 0.00003 1.90952 A13 1.89838 -0.00001 0.00000 -0.00002 -0.00003 1.89835 A14 2.10166 0.00001 0.00000 0.00002 0.00002 2.10169 A15 2.08625 0.00000 0.00000 0.00001 0.00001 2.08625 A16 2.09522 -0.00001 0.00000 -0.00003 -0.00003 2.09519 A17 2.08805 0.00000 0.00000 0.00000 0.00000 2.08806 A18 2.09707 0.00000 0.00000 0.00000 0.00000 2.09707 A19 2.09804 0.00000 0.00001 0.00000 0.00000 2.09804 A20 2.10017 -0.00001 0.00000 -0.00002 -0.00002 2.10015 A21 2.09594 0.00000 0.00000 0.00000 0.00000 2.09594 A22 2.08707 0.00000 0.00000 0.00003 0.00002 2.08709 A23 2.09014 0.00000 0.00000 0.00001 0.00002 2.09016 A24 2.07323 0.00000 0.00000 -0.00002 -0.00002 2.07321 A25 2.11978 0.00000 0.00000 0.00001 0.00000 2.11978 D1 3.09488 0.00013 -0.00002 0.00002 0.00000 3.09488 D2 0.01015 -0.00012 0.00002 -0.00005 -0.00003 0.01012 D3 -0.02986 0.00015 0.00002 0.00005 0.00008 -0.02978 D4 -3.11459 -0.00010 0.00005 -0.00001 0.00005 -3.11454 D5 -0.00805 0.00005 0.00000 0.00003 0.00002 -0.00803 D6 -3.13843 0.00003 0.00002 -0.00002 0.00000 -3.13843 D7 3.11650 0.00003 -0.00004 -0.00001 -0.00005 3.11645 D8 -0.01388 0.00001 -0.00002 -0.00005 -0.00007 -0.01395 D9 1.19381 -0.00079 0.00000 0.00000 0.00000 1.19381 D10 -2.00365 -0.00055 -0.00003 0.00006 0.00003 -2.00362 D11 -0.00263 0.00011 -0.00003 -0.00001 -0.00004 -0.00268 D12 3.12937 0.00010 -0.00001 0.00001 0.00000 3.12937 D13 -3.08897 -0.00013 0.00000 -0.00008 -0.00008 -3.08905 D14 0.04303 -0.00014 0.00002 -0.00005 -0.00003 0.04300 D15 -3.13419 0.00000 -0.00001 0.00026 0.00024 -3.13395 D16 -1.05616 0.00000 0.00000 0.00022 0.00022 -1.05594 D17 1.07185 0.00000 0.00001 0.00022 0.00023 1.07208 D18 -0.00154 0.00002 0.00000 0.00005 0.00005 -0.00149 D19 -3.13664 -0.00001 0.00000 0.00000 0.00000 -3.13664 D20 3.12877 0.00004 -0.00002 0.00009 0.00008 3.12885 D21 -0.00632 0.00001 -0.00002 0.00005 0.00002 -0.00629 D22 0.00914 -0.00003 -0.00002 -0.00011 -0.00013 0.00902 D23 -3.13541 -0.00004 0.00000 -0.00005 -0.00005 -3.13546 D24 -3.13895 0.00001 -0.00001 -0.00006 -0.00007 -3.13903 D25 -0.00032 -0.00001 0.00001 -0.00001 0.00000 -0.00032 D26 -0.00706 -0.00004 0.00003 0.00009 0.00012 -0.00694 D27 -3.13880 -0.00003 0.00001 0.00007 0.00008 -3.13873 D28 3.13748 -0.00003 0.00002 0.00003 0.00005 3.13753 D29 0.00574 -0.00001 -0.00001 0.00001 0.00000 0.00574 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000451 0.001800 YES RMS Displacement 0.000099 0.001200 YES Predicted change in Energy=-4.120660D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3989 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3951 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0863 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3799 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3969 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4241 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0925 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0981 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0987 -DE/DX = 0.0 ! ! R10 R(5,6) 1.397 -DE/DX = 0.0 ! ! R11 R(5,12) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3963 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0864 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3957 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0858 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.6331 -DE/DX = 0.0 ! ! A2 A(2,1,13) 119.6496 -DE/DX = 0.0 ! ! A3 A(5,1,13) 120.7102 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.2812 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.2231 -DE/DX = 0.0 ! ! A6 A(3,2,8) 118.4179 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.3726 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.3875 -DE/DX = 0.0 ! ! A9 A(3,4,15) 112.0557 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.1352 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.0252 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.4057 -DE/DX = 0.0 ! ! A13 A(15,4,16) 108.7692 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.4163 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.5331 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0475 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.6367 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.1533 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.2089 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.3309 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0885 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.5804 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.756 -DE/DX = 0.0 ! ! A24 A(2,8,9) 118.7873 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.4543 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 177.3234 -DE/DX = 0.0001 ! ! D2 D(5,1,2,8) 0.5813 -DE/DX = -0.0001 ! ! D3 D(13,1,2,3) -1.7107 -DE/DX = 0.0001 ! ! D4 D(13,1,2,8) -178.4528 -DE/DX = -0.0001 ! ! D5 D(2,1,5,6) -0.4614 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) -179.8188 -DE/DX = 0.0 ! ! D7 D(13,1,5,6) 178.5622 -DE/DX = 0.0 ! ! D8 D(13,1,5,12) -0.7951 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 68.4 -DE/DX = -0.0008 ! ! D10 D(8,2,3,4) -114.8007 -DE/DX = -0.0005 ! ! D11 D(1,2,8,7) -0.1507 -DE/DX = 0.0001 ! ! D12 D(1,2,8,9) 179.2999 -DE/DX = 0.0001 ! ! D13 D(3,2,8,7) -176.985 -DE/DX = -0.0001 ! ! D14 D(3,2,8,9) 2.4657 -DE/DX = -0.0001 ! ! D15 D(2,3,4,14) -179.5759 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -60.5133 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 61.4126 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) -0.0885 -DE/DX = 0.0 ! ! D19 D(1,5,6,11) -179.716 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.2656 -DE/DX = 0.0 ! ! D21 D(12,5,6,11) -0.362 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.5239 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) -179.6459 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) -179.8487 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.0186 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) -0.4046 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) -179.8402 -DE/DX = 0.0 ! ! D28 D(10,7,8,2) 179.7643 -DE/DX = 0.0 ! ! D29 D(10,7,8,9) 0.3287 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01584160 RMS(Int)= 0.00480745 Iteration 2 RMS(Cart)= 0.00018862 RMS(Int)= 0.00480526 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00480526 Iteration 1 RMS(Cart)= 0.00650548 RMS(Int)= 0.00196738 Iteration 2 RMS(Cart)= 0.00266669 RMS(Int)= 0.00219230 Iteration 3 RMS(Cart)= 0.00109213 RMS(Int)= 0.00239358 Iteration 4 RMS(Cart)= 0.00044713 RMS(Int)= 0.00248948 Iteration 5 RMS(Cart)= 0.00018304 RMS(Int)= 0.00253069 Iteration 6 RMS(Cart)= 0.00007493 RMS(Int)= 0.00254786 Iteration 7 RMS(Cart)= 0.00003067 RMS(Int)= 0.00255494 Iteration 8 RMS(Cart)= 0.00001255 RMS(Int)= 0.00255785 Iteration 9 RMS(Cart)= 0.00000514 RMS(Int)= 0.00255904 Iteration 10 RMS(Cart)= 0.00000210 RMS(Int)= 0.00255953 Iteration 11 RMS(Cart)= 0.00000086 RMS(Int)= 0.00255973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.066590 -0.494168 -0.147383 2 6 0 0.049874 -0.370735 1.241376 3 8 0 1.224253 -0.687576 1.892948 4 6 0 2.296562 0.229314 1.698389 5 6 0 -1.289971 -0.230354 -0.763859 6 6 0 -2.400094 0.141921 -0.002132 7 6 0 -2.281734 0.245786 1.385108 8 6 0 -1.059332 -0.007539 2.009163 9 1 0 -0.948293 0.063340 3.086971 10 1 0 -3.142862 0.526631 1.985945 11 1 0 -3.352092 0.341348 -0.486089 12 1 0 -1.378215 -0.327596 -1.842879 13 1 0 0.792800 -0.808733 -0.732671 14 1 0 3.144044 -0.162815 2.265551 15 1 0 2.581249 0.312656 0.641019 16 1 0 2.036643 1.228520 2.074323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399089 0.000000 3 O 2.422113 1.379892 0.000000 4 C 3.084605 2.369921 1.424214 0.000000 5 C 1.395099 2.415752 3.686326 4.374606 0.000000 6 C 2.423004 2.794900 4.173163 4.995797 1.396850 7 C 2.793371 2.416020 3.663470 4.589032 2.414200 8 C 2.423434 1.397049 2.385522 3.378565 2.791504 9 H 3.398420 2.142657 2.590275 3.533383 3.877098 10 H 3.880279 3.399001 4.533722 5.455127 3.401125 11 H 3.406954 3.881310 5.259414 6.057375 2.157856 12 H 2.150073 3.399107 4.567147 5.133684 1.086981 13 H 1.086308 2.154215 2.663589 3.041199 2.161812 14 H 4.029915 3.265893 2.024798 1.092549 5.370510 15 H 2.878123 2.689853 2.099817 1.098192 4.153900 16 H 3.511014 2.683034 2.089091 1.098771 4.609767 6 7 8 9 10 6 C 0.000000 7 C 1.396149 0.000000 8 C 2.421836 1.395667 0.000000 9 H 3.414156 2.169721 1.085828 0.000000 10 H 2.156886 1.086931 2.151040 2.498605 0.000000 11 H 1.086410 2.157817 3.406575 4.315355 2.487782 12 H 2.157089 3.400737 3.878447 4.963979 4.301578 13 H 3.410572 3.879402 3.404403 4.287375 4.966236 14 H 5.997726 5.511915 4.214049 4.180084 6.330774 15 H 5.025591 4.920035 3.902329 4.301454 5.883880 16 H 5.017669 4.482094 3.334239 3.360498 5.227593 11 12 13 14 15 11 H 0.000000 12 H 2.486877 0.000000 13 H 4.308552 2.485430 0.000000 14 H 7.072870 6.112052 3.864569 0.000000 15 H 6.039514 4.717735 2.518548 1.783793 0.000000 16 H 6.031687 5.424687 3.684665 1.788496 1.785991 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8622192 1.5411478 1.2406406 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7288002534 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.72D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.001035 -0.005383 -0.012288 Rot= 1.000000 0.000239 -0.000627 0.000511 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766676255 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000819725 0.001048289 0.000012034 2 6 -0.001529367 -0.002567010 0.000221658 3 8 0.000451475 0.000876105 0.000158948 4 6 0.000067074 -0.000176825 -0.000332715 5 6 0.000020356 0.000044671 -0.000079980 6 6 0.000018106 -0.000077318 0.000006484 7 6 -0.000061774 0.000204009 0.000155352 8 6 0.000168775 0.000673916 -0.000145348 9 1 -0.000039214 -0.000035839 0.000036087 10 1 -0.000017424 -0.000029373 0.000002865 11 1 -0.000004845 -0.000002336 0.000002723 12 1 0.000011374 -0.000013124 0.000007864 13 1 0.000188373 0.000039854 0.000109878 14 1 0.000015084 0.000043711 0.000029706 15 1 -0.000182926 -0.000050081 -0.000162617 16 1 0.000075209 0.000021351 -0.000022940 ------------------------------------------------------------------- Cartesian Forces: Max 0.002567010 RMS 0.000512493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001181110 RMS 0.000305035 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 21 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00338 0.01695 0.02044 0.02118 0.02156 Eigenvalues --- 0.02206 0.02373 0.02520 0.02729 0.02829 Eigenvalues --- 0.10305 0.10590 0.12468 0.14101 0.15839 Eigenvalues --- 0.15946 0.15991 0.16877 0.18414 0.18941 Eigenvalues --- 0.21442 0.22100 0.22288 0.24465 0.26039 Eigenvalues --- 0.33253 0.33927 0.34671 0.35011 0.35167 Eigenvalues --- 0.35178 0.35278 0.35434 0.35499 0.41008 Eigenvalues --- 0.42086 0.43248 0.46488 0.46796 0.48654 Eigenvalues --- 0.503821000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.43814653D-05 EMin= 3.37988248D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01245560 RMS(Int)= 0.00009416 Iteration 2 RMS(Cart)= 0.00012214 RMS(Int)= 0.00002113 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002113 Iteration 1 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64389 -0.00040 0.00000 -0.00069 -0.00068 2.64321 R2 2.63635 0.00001 0.00000 -0.00019 -0.00019 2.63616 R3 2.05282 0.00008 0.00000 0.00011 0.00011 2.05293 R4 2.60762 0.00004 0.00000 0.00106 0.00106 2.60868 R5 2.64004 0.00001 0.00000 -0.00050 -0.00049 2.63955 R6 2.69138 -0.00005 0.00000 0.00055 0.00055 2.69192 R7 2.06462 0.00001 0.00000 -0.00004 -0.00004 2.06458 R8 2.07528 0.00011 0.00000 0.00022 0.00022 2.07550 R9 2.07638 0.00000 0.00000 0.00002 0.00002 2.07640 R10 2.63966 0.00017 0.00000 0.00045 0.00044 2.64011 R11 2.05410 -0.00001 0.00000 -0.00003 -0.00003 2.05407 R12 2.63834 0.00016 0.00000 0.00024 0.00023 2.63857 R13 2.05302 0.00000 0.00000 0.00001 0.00001 2.05303 R14 2.63743 0.00000 0.00000 0.00031 0.00031 2.63774 R15 2.05400 0.00001 0.00000 0.00000 0.00000 2.05400 R16 2.05192 0.00003 0.00000 0.00007 0.00007 2.05199 A1 2.08856 -0.00014 0.00000 -0.00056 -0.00055 2.08801 A2 2.08806 -0.00013 0.00000 -0.00193 -0.00194 2.08612 A3 2.10646 0.00027 0.00000 0.00247 0.00246 2.10892 A4 2.11682 -0.00111 0.00000 -0.00515 -0.00523 2.11158 A5 2.09713 0.00039 0.00000 0.00191 0.00186 2.09898 A6 2.06679 0.00078 0.00000 0.00469 0.00461 2.07140 A7 2.01357 -0.00087 0.00000 -0.00478 -0.00478 2.00880 A8 1.85673 0.00012 0.00000 0.00084 0.00084 1.85757 A9 1.95580 -0.00036 0.00000 -0.00216 -0.00216 1.95365 A10 1.93971 0.00015 0.00000 0.00061 0.00061 1.94033 A11 1.90284 0.00013 0.00000 0.00125 0.00125 1.90409 A12 1.90951 -0.00005 0.00000 0.00006 0.00006 1.90957 A13 1.89835 0.00000 0.00000 -0.00052 -0.00052 1.89783 A14 2.10173 -0.00006 0.00000 -0.00065 -0.00065 2.10108 A15 2.08624 0.00002 0.00000 0.00070 0.00070 2.08694 A16 2.09514 0.00005 0.00000 -0.00003 -0.00003 2.09512 A17 2.08781 0.00010 0.00000 0.00090 0.00089 2.08871 A18 2.09718 -0.00005 0.00000 -0.00031 -0.00030 2.09688 A19 2.09816 -0.00005 0.00000 -0.00058 -0.00057 2.09758 A20 2.10022 -0.00013 0.00000 -0.00035 -0.00035 2.09986 A21 2.09591 0.00006 0.00000 -0.00014 -0.00014 2.09577 A22 2.08706 0.00007 0.00000 0.00050 0.00050 2.08755 A23 2.09076 -0.00015 0.00000 -0.00110 -0.00109 2.08967 A24 2.07293 0.00011 0.00000 0.00099 0.00098 2.07391 A25 2.11947 0.00004 0.00000 0.00009 0.00008 2.11955 D1 3.08439 0.00050 0.00000 0.01212 0.01207 3.09646 D2 0.01920 -0.00040 0.00000 -0.01059 -0.01059 0.00861 D3 -0.04144 0.00051 0.00000 0.01382 0.01377 -0.02767 D4 -3.10663 -0.00039 0.00000 -0.00889 -0.00889 -3.11552 D5 -0.01168 0.00017 0.00000 0.00490 0.00488 -0.00680 D6 -3.14085 0.00011 0.00000 0.00311 0.00310 -3.13775 D7 3.11398 0.00015 0.00000 0.00314 0.00312 3.11710 D8 -0.01519 0.00010 0.00000 0.00135 0.00134 -0.01386 D9 1.25664 -0.00118 0.00000 0.00000 0.00000 1.25664 D10 -1.96007 -0.00031 0.00000 0.02222 0.02220 -1.93786 D11 -0.01172 0.00038 0.00000 0.00958 0.00959 -0.00213 D12 3.12160 0.00031 0.00000 0.00719 0.00721 3.12881 D13 -3.07908 -0.00041 0.00000 -0.01206 -0.01212 -3.09120 D14 0.05425 -0.00049 0.00000 -0.01445 -0.01451 0.03974 D15 -3.13395 0.00006 0.00000 0.01054 0.01054 -3.12341 D16 -1.05594 0.00009 0.00000 0.01138 0.01138 -1.04457 D17 1.07211 -0.00004 0.00000 0.00962 0.00962 1.08172 D18 -0.00329 0.00010 0.00000 0.00180 0.00181 -0.00148 D19 -3.13602 -0.00002 0.00000 -0.00038 -0.00037 -3.13640 D20 3.12582 0.00015 0.00000 0.00361 0.00360 3.12942 D21 -0.00691 0.00003 0.00000 0.00142 0.00142 -0.00549 D22 0.01085 -0.00012 0.00000 -0.00283 -0.00283 0.00803 D23 -3.13249 -0.00012 0.00000 -0.00270 -0.00270 -3.13519 D24 -3.13960 0.00000 0.00000 -0.00065 -0.00064 -3.14024 D25 0.00024 0.00000 0.00000 -0.00052 -0.00052 -0.00028 D26 -0.00337 -0.00012 0.00000 -0.00285 -0.00286 -0.00623 D27 -3.13647 -0.00004 0.00000 -0.00039 -0.00041 -3.13688 D28 3.13996 -0.00012 0.00000 -0.00298 -0.00298 3.13699 D29 0.00686 -0.00005 0.00000 -0.00052 -0.00053 0.00633 Item Value Threshold Converged? Maximum Force 0.001113 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.046841 0.001800 NO RMS Displacement 0.012481 0.001200 NO Predicted change in Energy=-2.725376D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064300 -0.503358 -0.144526 2 6 0 0.048190 -0.386310 1.244747 3 8 0 1.227495 -0.698089 1.891037 4 6 0 2.287843 0.232910 1.695814 5 6 0 -1.285124 -0.232846 -0.762936 6 6 0 -2.394163 0.145300 -0.002094 7 6 0 -2.277278 0.250491 1.385296 8 6 0 -1.057393 -0.010789 2.011358 9 1 0 -0.947022 0.061224 3.089197 10 1 0 -3.137437 0.538377 1.984181 11 1 0 -3.344337 0.350371 -0.487292 12 1 0 -1.372384 -0.327604 -1.842241 13 1 0 0.796645 -0.819842 -0.726593 14 1 0 3.146770 -0.156920 2.247079 15 1 0 2.556461 0.332414 0.635521 16 1 0 2.022277 1.224671 2.087231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398727 0.000000 3 O 2.418713 1.380455 0.000000 4 C 3.075959 2.367054 1.424504 0.000000 5 C 1.394997 2.414968 3.684193 4.362165 0.000000 6 C 2.422665 2.793262 4.172728 4.981140 1.397084 7 C 2.793907 2.415175 3.665926 4.575704 2.415137 8 C 2.424190 1.396789 2.389052 3.368911 2.792468 9 H 3.399253 2.143065 2.596280 3.526379 3.878108 10 H 3.880822 3.398533 4.537638 5.441520 3.401838 11 H 3.406609 3.879678 5.259027 6.041623 2.157888 12 H 2.150397 3.398672 4.564427 5.121453 1.086964 13 H 1.086366 2.152747 2.655643 3.033153 2.163250 14 H 4.018802 3.264734 2.025647 1.092527 5.357951 15 H 2.859262 2.679393 2.098668 1.098307 4.127103 16 H 3.510075 2.683665 2.089779 1.098782 4.602902 6 7 8 9 10 6 C 0.000000 7 C 1.396273 0.000000 8 C 2.421840 1.395829 0.000000 9 H 3.414289 2.169950 1.085866 0.000000 10 H 2.156908 1.086929 2.151489 2.499331 0.000000 11 H 1.086417 2.157586 3.406435 4.315322 2.487233 12 H 2.157269 3.401473 3.879409 4.964998 4.301957 13 H 3.411401 3.880037 3.404174 4.286829 4.966896 14 H 5.987658 5.507172 4.213301 4.185198 6.328018 15 H 4.995022 4.892230 3.882095 4.285845 5.855065 16 H 5.003525 4.464069 3.319109 3.342796 5.206176 11 12 13 14 15 11 H 0.000000 12 H 2.486792 0.000000 13 H 4.309803 2.488304 0.000000 14 H 7.061770 6.097083 3.847762 0.000000 15 H 6.006701 4.691562 2.505993 1.784665 0.000000 16 H 6.016071 5.419781 3.687792 1.788527 1.785760 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8444588 1.5457511 1.2448354 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8547251810 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.73D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.002568 -0.006257 0.000722 Rot= 1.000000 0.000067 0.000040 0.000447 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766703527 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000210991 0.000448237 -0.000011477 2 6 -0.000207870 -0.000827819 -0.000070553 3 8 -0.000054421 0.000659673 0.000469809 4 6 0.000065668 -0.000325318 -0.000403050 5 6 -0.000082807 0.000025378 -0.000027874 6 6 0.000019879 0.000023321 -0.000008466 7 6 0.000005173 -0.000036181 -0.000007354 8 6 0.000025909 0.000024221 0.000003513 9 1 -0.000002011 0.000002863 0.000007453 10 1 0.000013224 -0.000007991 0.000013080 11 1 0.000001488 0.000009731 -0.000014725 12 1 0.000005525 -0.000011082 -0.000000042 13 1 0.000008434 0.000018290 -0.000007042 14 1 0.000018218 0.000007083 0.000026885 15 1 -0.000022428 -0.000018417 0.000012545 16 1 -0.000004973 0.000008011 0.000017300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000827819 RMS 0.000200329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000679935 RMS 0.000107679 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 21 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.73D-05 DEPred=-2.73D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.53D-02 DXNew= 5.0454D-01 1.3585D-01 Trust test= 1.00D+00 RLast= 4.53D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00341 0.01698 0.02052 0.02117 0.02155 Eigenvalues --- 0.02206 0.02351 0.02509 0.02739 0.02839 Eigenvalues --- 0.10304 0.10596 0.12458 0.14127 0.15839 Eigenvalues --- 0.15940 0.15991 0.16877 0.18426 0.18875 Eigenvalues --- 0.21391 0.22105 0.22293 0.24492 0.26045 Eigenvalues --- 0.33254 0.33938 0.34685 0.35001 0.35167 Eigenvalues --- 0.35178 0.35279 0.35436 0.35495 0.40978 Eigenvalues --- 0.42098 0.43226 0.46488 0.46854 0.48641 Eigenvalues --- 0.502771000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.67557040D-07 EMin= 3.41038615D-03 Quartic linear search produced a step of 0.00197. Iteration 1 RMS(Cart)= 0.00083283 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64321 -0.00001 0.00000 -0.00001 -0.00001 2.64320 R2 2.63616 0.00006 0.00000 0.00012 0.00012 2.63628 R3 2.05293 0.00001 0.00000 0.00002 0.00002 2.05296 R4 2.60868 -0.00002 0.00000 -0.00004 -0.00004 2.60864 R5 2.63955 -0.00003 0.00000 -0.00010 -0.00010 2.63945 R6 2.69192 -0.00012 0.00000 -0.00026 -0.00026 2.69167 R7 2.06458 0.00002 0.00000 0.00007 0.00007 2.06465 R8 2.07550 -0.00002 0.00000 -0.00004 -0.00004 2.07546 R9 2.07640 0.00002 0.00000 0.00004 0.00004 2.07643 R10 2.64011 -0.00002 0.00000 -0.00003 -0.00002 2.64008 R11 2.05407 0.00000 0.00000 0.00000 0.00000 2.05406 R12 2.63857 0.00002 0.00000 0.00000 0.00000 2.63858 R13 2.05303 0.00001 0.00000 0.00002 0.00002 2.05305 R14 2.63774 -0.00001 0.00000 0.00001 0.00001 2.63774 R15 2.05400 -0.00001 0.00000 -0.00002 -0.00002 2.05398 R16 2.05199 0.00001 0.00000 0.00002 0.00002 2.05201 A1 2.08801 -0.00001 0.00000 -0.00001 -0.00001 2.08801 A2 2.08612 0.00001 0.00000 -0.00001 -0.00001 2.08610 A3 2.10892 0.00000 0.00000 0.00002 0.00003 2.10895 A4 2.11158 -0.00002 -0.00001 -0.00006 -0.00008 2.11151 A5 2.09898 0.00003 0.00000 0.00006 0.00006 2.09905 A6 2.07140 0.00000 0.00001 0.00001 0.00002 2.07141 A7 2.00880 -0.00003 -0.00001 -0.00009 -0.00009 2.00870 A8 1.85757 0.00002 0.00000 0.00017 0.00017 1.85774 A9 1.95365 -0.00003 0.00000 -0.00017 -0.00018 1.95347 A10 1.94033 -0.00001 0.00000 -0.00004 -0.00004 1.94028 A11 1.90409 0.00002 0.00000 0.00012 0.00012 1.90422 A12 1.90957 -0.00001 0.00000 -0.00016 -0.00016 1.90941 A13 1.89783 0.00002 0.00000 0.00008 0.00008 1.89791 A14 2.10108 -0.00001 0.00000 -0.00004 -0.00004 2.10103 A15 2.08694 0.00000 0.00000 -0.00002 -0.00002 2.08692 A16 2.09512 0.00002 0.00000 0.00007 0.00007 2.09518 A17 2.08871 0.00000 0.00000 -0.00002 -0.00002 2.08869 A18 2.09688 -0.00001 0.00000 -0.00007 -0.00007 2.09680 A19 2.09758 0.00001 0.00000 0.00010 0.00009 2.09767 A20 2.09986 0.00002 0.00000 0.00008 0.00008 2.09994 A21 2.09577 0.00001 0.00000 0.00009 0.00009 2.09586 A22 2.08755 -0.00003 0.00000 -0.00017 -0.00017 2.08739 A23 2.08967 -0.00002 0.00000 -0.00007 -0.00007 2.08960 A24 2.07391 0.00001 0.00000 0.00009 0.00009 2.07400 A25 2.11955 0.00001 0.00000 -0.00002 -0.00002 2.11953 D1 3.09646 0.00012 0.00002 0.00015 0.00017 3.09663 D2 0.00861 -0.00010 -0.00002 0.00007 0.00005 0.00866 D3 -0.02767 0.00012 0.00003 -0.00024 -0.00021 -0.02788 D4 -3.11552 -0.00009 -0.00002 -0.00032 -0.00033 -3.11585 D5 -0.00680 0.00004 0.00001 -0.00002 -0.00001 -0.00681 D6 -3.13775 0.00003 0.00001 0.00011 0.00011 -3.13764 D7 3.11710 0.00004 0.00001 0.00037 0.00037 3.11747 D8 -0.01386 0.00002 0.00000 0.00050 0.00050 -0.01336 D9 1.25664 -0.00068 0.00000 0.00000 0.00000 1.25664 D10 -1.93786 -0.00047 0.00004 0.00008 0.00012 -1.93774 D11 -0.00213 0.00010 0.00002 0.00017 0.00019 -0.00194 D12 3.12881 0.00008 0.00001 0.00000 0.00001 3.12883 D13 -3.09120 -0.00010 -0.00002 0.00009 0.00007 -3.09114 D14 0.03974 -0.00012 -0.00003 -0.00007 -0.00010 0.03964 D15 -3.12341 -0.00002 0.00002 -0.00220 -0.00218 -3.12559 D16 -1.04457 0.00000 0.00002 -0.00204 -0.00202 -1.04659 D17 1.08172 -0.00001 0.00002 -0.00209 -0.00207 1.07965 D18 -0.00148 0.00001 0.00000 -0.00025 -0.00025 -0.00173 D19 -3.13640 -0.00001 0.00000 -0.00005 -0.00005 -3.13644 D20 3.12942 0.00002 0.00001 -0.00039 -0.00038 3.12905 D21 -0.00549 0.00000 0.00000 -0.00018 -0.00018 -0.00567 D22 0.00803 -0.00001 -0.00001 0.00049 0.00048 0.00851 D23 -3.13519 -0.00003 -0.00001 0.00022 0.00022 -3.13498 D24 -3.14024 0.00001 0.00000 0.00028 0.00028 -3.13996 D25 -0.00028 -0.00001 0.00000 0.00001 0.00001 -0.00026 D26 -0.00623 -0.00005 -0.00001 -0.00045 -0.00045 -0.00668 D27 -3.13688 -0.00003 0.00000 -0.00028 -0.00028 -3.13716 D28 3.13699 -0.00003 -0.00001 -0.00018 -0.00019 3.13680 D29 0.00633 -0.00001 0.00000 -0.00001 -0.00001 0.00632 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.003552 0.001800 NO RMS Displacement 0.000833 0.001200 YES Predicted change in Energy=-8.441908D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064289 -0.503327 -0.144541 2 6 0 0.048213 -0.386454 1.244741 3 8 0 1.227566 -0.698281 1.890873 4 6 0 2.287681 0.232775 1.695643 5 6 0 -1.285138 -0.232581 -0.762937 6 6 0 -2.394086 0.145586 -0.001995 7 6 0 -2.277172 0.250265 1.385433 8 6 0 -1.057248 -0.010963 2.011445 9 1 0 -0.946888 0.060933 3.089302 10 1 0 -3.137249 0.537960 1.984511 11 1 0 -3.344223 0.350868 -0.487199 12 1 0 -1.372423 -0.327308 -1.842240 13 1 0 0.796737 -0.819508 -0.726675 14 1 0 3.146189 -0.155738 2.248563 15 1 0 2.557377 0.330789 0.635507 16 1 0 2.021197 1.224983 2.085351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398721 0.000000 3 O 2.418638 1.380434 0.000000 4 C 3.075693 2.366849 1.424368 0.000000 5 C 1.395059 2.415010 3.684192 4.361904 0.000000 6 C 2.422676 2.793249 4.172700 4.980815 1.397071 7 C 2.793845 2.415082 3.665843 4.575415 2.415112 8 C 2.424183 1.396736 2.388999 3.368632 2.792534 9 H 3.399281 2.143079 2.596322 3.526223 3.878184 10 H 3.880751 3.398378 4.537474 5.441181 3.401841 11 H 3.406615 3.879675 5.259011 6.041282 2.157840 12 H 2.150437 3.398699 4.564395 5.121198 1.086962 13 H 1.086378 2.152744 2.655535 3.032794 2.163332 14 H 4.019320 3.264712 2.025687 1.092565 5.358330 15 H 2.859608 2.679834 2.098411 1.098286 4.127706 16 H 3.508380 2.682540 2.089645 1.098801 4.600988 6 7 8 9 10 6 C 0.000000 7 C 1.396275 0.000000 8 C 2.421897 1.395833 0.000000 9 H 3.414332 2.169948 1.085874 0.000000 10 H 2.156956 1.086920 2.151383 2.499159 0.000000 11 H 1.086427 2.157653 3.406523 4.315395 2.487406 12 H 2.157296 3.401475 3.879472 4.965070 4.302014 13 H 3.411439 3.879991 3.404160 4.286851 4.966840 14 H 5.987525 5.506603 4.212607 4.184145 6.327127 15 H 4.995767 4.893030 3.882720 4.286468 5.855894 16 H 5.001683 4.462727 3.318108 3.342523 5.204972 11 12 13 14 15 11 H 0.000000 12 H 2.486776 0.000000 13 H 4.309835 2.488373 0.000000 14 H 7.061621 6.097701 3.848708 0.000000 15 H 6.007475 4.692084 2.505709 1.784757 0.000000 16 H 6.014135 5.417770 3.686019 1.788473 1.785811 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8443909 1.5458855 1.2449263 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8618575377 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.73D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000000 0.000103 -0.000011 Rot= 1.000000 -0.000047 -0.000014 0.000004 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766703611 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000171592 0.000475321 -0.000041985 2 6 -0.000170698 -0.000839616 -0.000106719 3 8 -0.000095408 0.000607128 0.000523039 4 6 0.000109657 -0.000270912 -0.000384540 5 6 -0.000021749 0.000009688 -0.000003561 6 6 0.000006729 -0.000007028 -0.000010480 7 6 0.000006854 0.000004898 0.000008702 8 6 -0.000017658 0.000006019 0.000007661 9 1 -0.000000059 -0.000002568 0.000000098 10 1 -0.000000331 -0.000000199 0.000003640 11 1 0.000001693 0.000005428 -0.000000742 12 1 0.000005035 0.000002133 -0.000001561 13 1 -0.000006386 0.000005095 -0.000002858 14 1 0.000000332 -0.000003662 0.000001189 15 1 0.000005497 0.000002926 0.000002909 16 1 0.000004900 0.000005349 0.000005210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000839616 RMS 0.000198370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000676654 RMS 0.000105381 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 21 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.38D-08 DEPred=-8.44D-08 R= 9.93D-01 Trust test= 9.93D-01 RLast= 3.87D-03 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00370 0.01686 0.02033 0.02117 0.02160 Eigenvalues --- 0.02214 0.02345 0.02500 0.02771 0.02857 Eigenvalues --- 0.10169 0.10609 0.12351 0.14046 0.15822 Eigenvalues --- 0.15849 0.15993 0.16857 0.18427 0.19502 Eigenvalues --- 0.21341 0.22194 0.22234 0.24542 0.26075 Eigenvalues --- 0.33260 0.33668 0.34849 0.34937 0.35169 Eigenvalues --- 0.35185 0.35289 0.35439 0.35615 0.39448 Eigenvalues --- 0.41394 0.42556 0.46365 0.46829 0.48358 Eigenvalues --- 0.504461000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.81146654D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99098 0.00902 Iteration 1 RMS(Cart)= 0.00011567 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64320 -0.00001 0.00000 -0.00001 -0.00001 2.64319 R2 2.63628 0.00001 0.00000 0.00003 0.00003 2.63631 R3 2.05296 0.00000 0.00000 -0.00001 -0.00001 2.05294 R4 2.60864 0.00001 0.00000 0.00002 0.00002 2.60866 R5 2.63945 0.00001 0.00000 0.00003 0.00003 2.63948 R6 2.69167 -0.00003 0.00000 -0.00008 -0.00008 2.69158 R7 2.06465 0.00000 0.00000 0.00001 0.00001 2.06466 R8 2.07546 0.00000 0.00000 -0.00001 -0.00001 2.07545 R9 2.07643 0.00001 0.00000 0.00003 0.00003 2.07646 R10 2.64008 -0.00001 0.00000 -0.00002 -0.00002 2.64006 R11 2.05406 0.00000 0.00000 0.00000 0.00000 2.05406 R12 2.63858 0.00001 0.00000 0.00003 0.00003 2.63860 R13 2.05305 0.00000 0.00000 0.00000 0.00000 2.05305 R14 2.63774 -0.00001 0.00000 -0.00002 -0.00002 2.63773 R15 2.05398 0.00000 0.00000 0.00001 0.00001 2.05399 R16 2.05201 0.00000 0.00000 0.00000 0.00000 2.05201 A1 2.08801 0.00000 0.00000 0.00000 0.00000 2.08800 A2 2.08610 0.00001 0.00000 0.00004 0.00004 2.08615 A3 2.10895 0.00000 0.00000 -0.00004 -0.00004 2.10891 A4 2.11151 0.00000 0.00000 0.00001 0.00002 2.11152 A5 2.09905 0.00001 0.00000 0.00000 0.00000 2.09905 A6 2.07141 0.00000 0.00000 -0.00001 -0.00001 2.07140 A7 2.00870 0.00000 0.00000 -0.00001 -0.00001 2.00870 A8 1.85774 0.00000 0.00000 0.00000 -0.00001 1.85773 A9 1.95347 0.00001 0.00000 0.00006 0.00006 1.95353 A10 1.94028 0.00001 0.00000 0.00003 0.00003 1.94032 A11 1.90422 0.00000 0.00000 -0.00002 -0.00002 1.90420 A12 1.90941 -0.00001 0.00000 -0.00005 -0.00005 1.90936 A13 1.89791 0.00000 0.00000 -0.00002 -0.00002 1.89790 A14 2.10103 0.00000 0.00000 0.00000 0.00000 2.10103 A15 2.08692 -0.00001 0.00000 -0.00004 -0.00004 2.08688 A16 2.09518 0.00001 0.00000 0.00004 0.00004 2.09522 A17 2.08869 0.00000 0.00000 0.00000 0.00001 2.08869 A18 2.09680 0.00000 0.00000 -0.00002 -0.00002 2.09679 A19 2.09767 0.00000 0.00000 0.00001 0.00001 2.09769 A20 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A21 2.09586 0.00000 0.00000 0.00003 0.00003 2.09588 A22 2.08739 0.00000 0.00000 -0.00003 -0.00003 2.08736 A23 2.08960 -0.00001 0.00000 0.00000 0.00000 2.08960 A24 2.07400 0.00000 0.00000 0.00000 0.00000 2.07400 A25 2.11953 0.00000 0.00000 0.00000 0.00000 2.11953 D1 3.09663 0.00011 0.00000 -0.00002 -0.00002 3.09660 D2 0.00866 -0.00010 0.00000 -0.00005 -0.00005 0.00861 D3 -0.02788 0.00012 0.00000 -0.00006 -0.00006 -0.02794 D4 -3.11585 -0.00009 0.00000 -0.00008 -0.00008 -3.11593 D5 -0.00681 0.00004 0.00000 0.00001 0.00001 -0.00680 D6 -3.13764 0.00003 0.00000 0.00002 0.00002 -3.13762 D7 3.11747 0.00003 0.00000 0.00005 0.00005 3.11752 D8 -0.01336 0.00001 0.00000 0.00006 0.00006 -0.01330 D9 1.25664 -0.00068 0.00000 0.00000 0.00000 1.25664 D10 -1.93774 -0.00047 0.00000 0.00003 0.00002 -1.93772 D11 -0.00194 0.00010 0.00000 0.00003 0.00003 -0.00191 D12 3.12883 0.00008 0.00000 0.00002 0.00002 3.12884 D13 -3.09114 -0.00011 0.00000 0.00001 0.00001 -3.09113 D14 0.03964 -0.00012 0.00000 -0.00001 -0.00001 0.03963 D15 -3.12559 0.00000 0.00002 0.00025 0.00027 -3.12532 D16 -1.04659 0.00000 0.00002 0.00026 0.00028 -1.04631 D17 1.07965 0.00000 0.00002 0.00030 0.00032 1.07997 D18 -0.00173 0.00002 0.00000 0.00003 0.00004 -0.00169 D19 -3.13644 -0.00001 0.00000 -0.00004 -0.00004 -3.13649 D20 3.12905 0.00003 0.00000 0.00002 0.00003 3.12907 D21 -0.00567 0.00001 0.00000 -0.00006 -0.00005 -0.00572 D22 0.00851 -0.00002 0.00000 -0.00005 -0.00005 0.00846 D23 -3.13498 -0.00003 0.00000 0.00000 0.00000 -3.13498 D24 -3.13996 0.00001 0.00000 0.00003 0.00003 -3.13993 D25 -0.00026 0.00000 0.00000 0.00008 0.00008 -0.00019 D26 -0.00668 -0.00004 0.00000 0.00001 0.00002 -0.00666 D27 -3.13716 -0.00002 0.00000 0.00003 0.00003 -3.13713 D28 3.13680 -0.00003 0.00000 -0.00003 -0.00003 3.13677 D29 0.00632 -0.00001 0.00000 -0.00001 -0.00001 0.00630 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000527 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-4.672245D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3987 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3951 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0864 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3804 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3967 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4244 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0926 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0983 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0988 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3971 -DE/DX = 0.0 ! ! R11 R(5,12) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3963 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0864 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3958 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0859 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.6339 -DE/DX = 0.0 ! ! A2 A(2,1,13) 119.525 -DE/DX = 0.0 ! ! A3 A(5,1,13) 120.8337 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.9806 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.2667 -DE/DX = 0.0 ! ! A6 A(3,2,8) 118.6832 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.0902 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.4406 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.9256 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.1701 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.1035 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.4012 -DE/DX = 0.0 ! ! A13 A(15,4,16) 108.7425 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.3804 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.5717 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0451 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.6729 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.138 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.1879 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.3177 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0837 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.5985 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.7254 -DE/DX = 0.0 ! ! A24 A(2,8,9) 118.8315 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.4402 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 177.4237 -DE/DX = 0.0001 ! ! D2 D(5,1,2,8) 0.4959 -DE/DX = -0.0001 ! ! D3 D(13,1,2,3) -1.5976 -DE/DX = 0.0001 ! ! D4 D(13,1,2,8) -178.5253 -DE/DX = -0.0001 ! ! D5 D(2,1,5,6) -0.3902 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) -179.7734 -DE/DX = 0.0 ! ! D7 D(13,1,5,6) 178.6179 -DE/DX = 0.0 ! ! D8 D(13,1,5,12) -0.7652 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 72.0 -DE/DX = -0.0007 ! ! D10 D(8,2,3,4) -111.0246 -DE/DX = -0.0005 ! ! D11 D(1,2,8,7) -0.1114 -DE/DX = 0.0001 ! ! D12 D(1,2,8,9) 179.2686 -DE/DX = 0.0001 ! ! D13 D(3,2,8,7) -177.109 -DE/DX = -0.0001 ! ! D14 D(3,2,8,9) 2.271 -DE/DX = -0.0001 ! ! D15 D(2,3,4,14) -179.0829 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -59.9649 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 61.8596 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) -0.0991 -DE/DX = 0.0 ! ! D19 D(1,5,6,11) -179.7051 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.2811 -DE/DX = 0.0 ! ! D21 D(12,5,6,11) -0.3248 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.4878 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) -179.6209 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) -179.9065 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.0152 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) -0.3828 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) -179.7462 -DE/DX = 0.0 ! ! D28 D(10,7,8,2) 179.7254 -DE/DX = 0.0 ! ! D29 D(10,7,8,9) 0.362 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01596160 RMS(Int)= 0.00480802 Iteration 2 RMS(Cart)= 0.00018572 RMS(Int)= 0.00480585 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00480585 Iteration 1 RMS(Cart)= 0.00655433 RMS(Int)= 0.00196810 Iteration 2 RMS(Cart)= 0.00268703 RMS(Int)= 0.00219312 Iteration 3 RMS(Cart)= 0.00110067 RMS(Int)= 0.00239453 Iteration 4 RMS(Cart)= 0.00045073 RMS(Int)= 0.00249053 Iteration 5 RMS(Cart)= 0.00018456 RMS(Int)= 0.00253179 Iteration 6 RMS(Cart)= 0.00007557 RMS(Int)= 0.00254899 Iteration 7 RMS(Cart)= 0.00003094 RMS(Int)= 0.00255608 Iteration 8 RMS(Cart)= 0.00001267 RMS(Int)= 0.00255899 Iteration 9 RMS(Cart)= 0.00000519 RMS(Int)= 0.00256019 Iteration 10 RMS(Cart)= 0.00000212 RMS(Int)= 0.00256068 Iteration 11 RMS(Cart)= 0.00000087 RMS(Int)= 0.00256088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072092 -0.517515 -0.160491 2 6 0 0.055766 -0.385997 1.226291 3 8 0 1.235462 -0.711198 1.865200 4 6 0 2.285783 0.239046 1.714420 5 6 0 -1.296964 -0.244558 -0.769948 6 6 0 -2.396589 0.146335 -0.002184 7 6 0 -2.266704 0.259480 1.383310 8 6 0 -1.042599 -0.003899 2.000172 9 1 0 -0.923135 0.072530 3.076749 10 1 0 -3.120192 0.554434 1.988266 11 1 0 -3.350071 0.352804 -0.480275 12 1 0 -1.394948 -0.348668 -1.847475 13 1 0 0.780869 -0.845641 -0.747866 14 1 0 3.146067 -0.162628 2.255069 15 1 0 2.559345 0.384342 0.660647 16 1 0 2.006244 1.211134 2.143895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398860 0.000000 3 O 2.418809 1.380450 0.000000 4 C 3.106003 2.366839 1.424385 0.000000 5 C 1.395082 2.415544 3.684418 4.386574 0.000000 6 C 2.422611 2.794025 4.173042 4.987979 1.396937 7 C 2.793450 2.415608 3.666005 4.564558 2.414740 8 C 2.423664 1.396888 2.389152 3.349448 2.792164 9 H 3.398846 2.143057 2.596463 3.490104 3.877805 10 H 3.880353 3.398783 4.537476 5.422087 3.401513 11 H 3.406591 3.880453 5.259321 6.049172 2.157777 12 H 2.150435 3.399117 4.564476 5.155607 1.086970 13 H 1.086379 2.152752 2.655720 3.082883 2.163140 14 H 4.039483 3.264696 2.025670 1.092580 5.375682 15 H 2.900358 2.679792 2.098529 1.098355 4.160918 16 H 3.552168 2.682757 2.089769 1.098884 4.639041 6 7 8 9 10 6 C 0.000000 7 C 1.396161 0.000000 8 C 2.421836 1.395823 0.000000 9 H 3.414139 2.169761 1.085879 0.000000 10 H 2.156858 1.086927 2.151342 2.498817 0.000000 11 H 1.086429 2.157624 3.406506 4.315205 2.487407 12 H 2.157177 3.401143 3.879098 4.964675 4.301740 13 H 3.411202 3.879550 3.403715 4.286531 4.966377 14 H 5.992636 5.498748 4.199415 4.157987 6.312794 15 H 5.005725 4.881453 3.862520 4.249993 5.835122 16 H 5.012423 4.443222 3.285179 3.278398 5.170669 11 12 13 14 15 11 H 0.000000 12 H 2.486726 0.000000 13 H 4.309587 2.488031 0.000000 14 H 7.067360 6.122605 3.883078 0.000000 15 H 6.018629 4.739664 2.580649 1.784825 0.000000 16 H 6.026035 5.471025 3.754218 1.788512 1.785925 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8491382 1.5418330 1.2442524 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7670178555 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.72D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.001106 -0.004815 -0.012680 Rot= 1.000000 0.000256 -0.000652 0.000458 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766611610 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000814184 0.000954114 0.000019223 2 6 -0.001463345 -0.002443613 0.000242766 3 8 0.000466929 0.000781244 0.000014302 4 6 0.000033078 -0.000129595 -0.000239882 5 6 -0.000019990 0.000043097 -0.000062207 6 6 0.000023859 -0.000084104 -0.000023677 7 6 -0.000025026 0.000210726 0.000172289 8 6 0.000128179 0.000676509 -0.000144496 9 1 -0.000042900 -0.000035900 0.000037517 10 1 -0.000017449 -0.000028606 0.000002603 11 1 -0.000005033 0.000001347 0.000004559 12 1 0.000015653 -0.000010241 0.000008988 13 1 0.000153668 0.000050401 0.000108937 14 1 0.000009951 0.000040489 0.000033842 15 1 -0.000146902 -0.000053049 -0.000142954 16 1 0.000075144 0.000027179 -0.000031808 ------------------------------------------------------------------- Cartesian Forces: Max 0.002443613 RMS 0.000485894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001044010 RMS 0.000275787 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 22 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00370 0.01686 0.02033 0.02117 0.02160 Eigenvalues --- 0.02214 0.02345 0.02500 0.02771 0.02857 Eigenvalues --- 0.10169 0.10609 0.12351 0.14046 0.15822 Eigenvalues --- 0.15849 0.15993 0.16857 0.18425 0.19500 Eigenvalues --- 0.21332 0.22194 0.22220 0.24527 0.26074 Eigenvalues --- 0.33260 0.33668 0.34849 0.34937 0.35169 Eigenvalues --- 0.35185 0.35289 0.35439 0.35615 0.39448 Eigenvalues --- 0.41391 0.42553 0.46364 0.46829 0.48357 Eigenvalues --- 0.504461000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.08039318D-05 EMin= 3.70029975D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01059779 RMS(Int)= 0.00005750 Iteration 2 RMS(Cart)= 0.00008162 RMS(Int)= 0.00002053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002053 Iteration 1 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64346 -0.00040 0.00000 -0.00074 -0.00073 2.64273 R2 2.63632 0.00003 0.00000 0.00006 0.00006 2.63639 R3 2.05296 0.00005 0.00000 0.00003 0.00003 2.05299 R4 2.60867 0.00004 0.00000 0.00089 0.00089 2.60956 R5 2.63974 0.00004 0.00000 -0.00036 -0.00036 2.63938 R6 2.69170 -0.00005 0.00000 0.00009 0.00009 2.69179 R7 2.06468 0.00001 0.00000 0.00005 0.00005 2.06473 R8 2.07559 0.00010 0.00000 0.00019 0.00019 2.07578 R9 2.07659 -0.00001 0.00000 0.00007 0.00007 2.07666 R10 2.63983 0.00014 0.00000 0.00030 0.00030 2.64012 R11 2.05408 -0.00001 0.00000 -0.00004 -0.00004 2.05403 R12 2.63836 0.00016 0.00000 0.00031 0.00031 2.63867 R13 2.05305 0.00000 0.00000 0.00004 0.00004 2.05309 R14 2.63772 -0.00003 0.00000 0.00021 0.00021 2.63794 R15 2.05400 0.00001 0.00000 0.00000 0.00000 2.05399 R16 2.05201 0.00003 0.00000 0.00009 0.00009 2.05210 A1 2.08857 -0.00013 0.00000 -0.00050 -0.00048 2.08808 A2 2.08591 -0.00011 0.00000 -0.00178 -0.00178 2.08413 A3 2.10859 0.00025 0.00000 0.00226 0.00225 2.11084 A4 2.11156 -0.00101 0.00000 -0.00480 -0.00488 2.10668 A5 2.09794 0.00035 0.00000 0.00179 0.00174 2.09968 A6 2.07142 0.00071 0.00000 0.00440 0.00432 2.07575 A7 2.00865 -0.00070 0.00000 -0.00428 -0.00428 2.00437 A8 1.85768 0.00010 0.00000 0.00078 0.00078 1.85846 A9 1.95354 -0.00032 0.00000 -0.00203 -0.00203 1.95151 A10 1.94035 0.00016 0.00000 0.00077 0.00077 1.94111 A11 1.90421 0.00011 0.00000 0.00108 0.00108 1.90530 A12 1.90935 -0.00005 0.00000 -0.00019 -0.00019 1.90916 A13 1.89790 0.00000 0.00000 -0.00035 -0.00035 1.89755 A14 2.10108 -0.00005 0.00000 -0.00065 -0.00066 2.10042 A15 2.08687 0.00000 0.00000 0.00048 0.00049 2.08736 A16 2.09517 0.00004 0.00000 0.00019 0.00019 2.09536 A17 2.08846 0.00009 0.00000 0.00083 0.00082 2.08928 A18 2.09689 -0.00004 0.00000 -0.00030 -0.00030 2.09660 A19 2.09779 -0.00005 0.00000 -0.00051 -0.00050 2.09729 A20 2.10001 -0.00012 0.00000 -0.00024 -0.00025 2.09976 A21 2.09585 0.00006 0.00000 -0.00005 -0.00005 2.09580 A22 2.08732 0.00007 0.00000 0.00029 0.00030 2.08762 A23 2.09018 -0.00013 0.00000 -0.00108 -0.00107 2.08911 A24 2.07374 0.00010 0.00000 0.00103 0.00103 2.07477 A25 2.11923 0.00003 0.00000 0.00003 0.00002 2.11925 D1 3.08617 0.00047 0.00000 0.01209 0.01204 3.09821 D2 0.01769 -0.00039 0.00000 -0.01062 -0.01062 0.00707 D3 -0.03956 0.00048 0.00000 0.01325 0.01320 -0.02635 D4 -3.10804 -0.00037 0.00000 -0.00946 -0.00946 -3.11749 D5 -0.01044 0.00016 0.00000 0.00501 0.00499 -0.00545 D6 -3.14004 0.00011 0.00000 0.00314 0.00314 -3.13690 D7 3.11508 0.00015 0.00000 0.00380 0.00377 3.11885 D8 -0.01452 0.00009 0.00000 0.00193 0.00192 -0.01260 D9 1.31947 -0.00104 0.00000 0.00000 0.00000 1.31947 D10 -1.89415 -0.00021 0.00000 0.02227 0.02226 -1.87189 D11 -0.01096 0.00036 0.00000 0.00963 0.00964 -0.00132 D12 3.12106 0.00030 0.00000 0.00726 0.00728 3.12834 D13 -3.08111 -0.00041 0.00000 -0.01218 -0.01224 -3.09335 D14 0.05091 -0.00047 0.00000 -0.01455 -0.01460 0.03631 D15 -3.12532 0.00004 0.00000 0.00174 0.00174 -3.12358 D16 -1.04631 0.00005 0.00000 0.00240 0.00240 -1.04391 D17 1.08000 -0.00006 0.00000 0.00107 0.00107 1.08107 D18 -0.00349 0.00009 0.00000 0.00158 0.00159 -0.00190 D19 -3.13588 -0.00002 0.00000 -0.00072 -0.00072 -3.13660 D20 3.12605 0.00015 0.00000 0.00346 0.00345 3.12950 D21 -0.00634 0.00003 0.00000 0.00115 0.00115 -0.00519 D22 0.01029 -0.00012 0.00000 -0.00259 -0.00259 0.00771 D23 -3.13200 -0.00011 0.00000 -0.00256 -0.00256 -3.13456 D24 -3.14051 -0.00001 0.00000 -0.00029 -0.00028 -3.14079 D25 0.00038 0.00000 0.00000 -0.00025 -0.00025 0.00013 D26 -0.00309 -0.00011 0.00000 -0.00300 -0.00301 -0.00610 D27 -3.13485 -0.00004 0.00000 -0.00057 -0.00059 -3.13545 D28 3.13920 -0.00011 0.00000 -0.00304 -0.00304 3.13617 D29 0.00744 -0.00005 0.00000 -0.00061 -0.00062 0.00682 Item Value Threshold Converged? Maximum Force 0.001011 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.035682 0.001800 NO RMS Displacement 0.010616 0.001200 NO Predicted change in Energy=-2.545352D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070213 -0.525851 -0.158413 2 6 0 0.054309 -0.401464 1.228940 3 8 0 1.239059 -0.721581 1.862057 4 6 0 2.277216 0.242100 1.711868 5 6 0 -1.292948 -0.246170 -0.769188 6 6 0 -2.391065 0.149954 -0.001662 7 6 0 -2.261934 0.263517 1.384032 8 6 0 -1.040117 -0.007779 2.002254 9 1 0 -0.920905 0.069292 3.078861 10 1 0 -3.114085 0.564874 1.987713 11 1 0 -3.342880 0.362383 -0.480508 12 1 0 -1.390197 -0.347307 -1.847042 13 1 0 0.784089 -0.854835 -0.743383 14 1 0 3.146003 -0.152703 2.243971 15 1 0 2.540463 0.397394 0.656792 16 1 0 1.989447 1.208176 2.149487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398473 0.000000 3 O 2.415534 1.380922 0.000000 4 C 3.098084 2.364045 1.424433 0.000000 5 C 1.395116 2.414898 3.682462 4.374942 0.000000 6 C 2.422321 2.792543 4.172628 4.973683 1.397094 7 C 2.793900 2.414794 3.668225 4.551024 2.415589 8 C 2.424375 1.396699 2.392449 3.339380 2.793142 9 H 3.399678 2.143562 2.602217 3.482314 3.878841 10 H 3.880811 3.398273 4.540993 5.407994 3.402181 11 H 3.406325 3.878990 5.258969 6.033776 2.157752 12 H 2.150745 3.398705 4.561851 5.144235 1.086948 13 H 1.086394 2.151322 2.648221 3.075867 2.164537 14 H 4.031716 3.263547 2.026306 1.092608 5.365831 15 H 2.886619 2.673293 2.097242 1.098454 4.140367 16 H 3.546188 2.680132 2.090373 1.098919 4.626867 6 7 8 9 10 6 C 0.000000 7 C 1.396323 0.000000 8 C 2.421904 1.395935 0.000000 9 H 3.414308 2.169914 1.085926 0.000000 10 H 2.156972 1.086926 2.151624 2.499248 0.000000 11 H 1.086448 2.157481 3.406441 4.315202 2.487059 12 H 2.157413 3.401892 3.880066 4.965713 4.302233 13 H 3.411943 3.880059 3.403491 4.286089 4.966912 14 H 5.982774 5.491676 4.195596 4.157651 6.306289 15 H 4.981442 4.858993 3.846425 4.237351 5.811481 16 H 4.993612 4.421825 3.267795 3.260512 5.146459 11 12 13 14 15 11 H 0.000000 12 H 2.486774 0.000000 13 H 4.310753 2.490615 0.000000 14 H 7.056465 6.111576 3.872456 0.000000 15 H 5.992362 4.719518 2.571657 1.785616 0.000000 16 H 6.005493 5.460198 3.752013 1.788446 1.785812 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8320738 1.5463355 1.2483550 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8924539471 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.72D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.002288 -0.005575 0.000299 Rot= 1.000000 -0.000093 -0.000041 0.000415 Ang= -0.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766637255 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000146283 0.000403422 -0.000033698 2 6 -0.000179923 -0.000718332 -0.000100007 3 8 -0.000108442 0.000486867 0.000443029 4 6 0.000120760 -0.000186163 -0.000285052 5 6 -0.000001862 0.000002151 0.000022762 6 6 0.000000538 0.000012608 -0.000023522 7 6 0.000020720 -0.000006120 0.000021931 8 6 -0.000005999 0.000009288 -0.000010178 9 1 -0.000000385 -0.000005189 0.000001148 10 1 0.000003615 -0.000000548 -0.000002754 11 1 0.000002104 -0.000000098 -0.000000494 12 1 -0.000005061 0.000007326 -0.000002218 13 1 0.000004048 0.000006137 -0.000006936 14 1 -0.000000499 -0.000002826 -0.000004346 15 1 0.000002626 0.000000594 -0.000012398 16 1 0.000001476 -0.000009117 -0.000007266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000718332 RMS 0.000165970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000572635 RMS 0.000089369 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 22 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.56D-05 DEPred=-2.55D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.15D-02 DXNew= 5.0454D-01 1.2449D-01 Trust test= 1.01D+00 RLast= 4.15D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00370 0.01687 0.02032 0.02114 0.02158 Eigenvalues --- 0.02216 0.02333 0.02482 0.02771 0.02859 Eigenvalues --- 0.10168 0.10613 0.12351 0.14054 0.15827 Eigenvalues --- 0.15848 0.15993 0.16856 0.18431 0.19487 Eigenvalues --- 0.21374 0.22193 0.22221 0.24673 0.26080 Eigenvalues --- 0.33259 0.33667 0.34839 0.34934 0.35169 Eigenvalues --- 0.35186 0.35289 0.35434 0.35615 0.39433 Eigenvalues --- 0.41389 0.42559 0.46361 0.46850 0.48364 Eigenvalues --- 0.504421000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.06408325D-08 EMin= 3.70155585D-03 Quartic linear search produced a step of 0.00906. Iteration 1 RMS(Cart)= 0.00022565 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64273 -0.00002 -0.00001 -0.00004 -0.00005 2.64268 R2 2.63639 0.00000 0.00000 0.00001 0.00001 2.63640 R3 2.05299 0.00000 0.00000 0.00002 0.00002 2.05300 R4 2.60956 0.00000 0.00001 -0.00001 0.00000 2.60956 R5 2.63938 -0.00001 0.00000 -0.00001 -0.00001 2.63937 R6 2.69179 0.00000 0.00000 -0.00001 0.00000 2.69178 R7 2.06473 0.00000 0.00000 -0.00001 -0.00001 2.06472 R8 2.07578 0.00001 0.00000 0.00005 0.00005 2.07583 R9 2.07666 -0.00001 0.00000 -0.00003 -0.00003 2.07662 R10 2.64012 -0.00001 0.00000 -0.00003 -0.00003 2.64010 R11 2.05403 0.00000 0.00000 0.00000 0.00000 2.05404 R12 2.63867 0.00001 0.00000 0.00002 0.00002 2.63869 R13 2.05309 0.00000 0.00000 -0.00001 -0.00001 2.05308 R14 2.63794 -0.00003 0.00000 -0.00006 -0.00006 2.63788 R15 2.05399 0.00000 0.00000 -0.00001 -0.00001 2.05398 R16 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 A1 2.08808 -0.00002 0.00000 -0.00005 -0.00006 2.08802 A2 2.08413 0.00001 -0.00002 0.00005 0.00004 2.08417 A3 2.11084 0.00001 0.00002 0.00000 0.00002 2.11087 A4 2.10668 0.00001 -0.00004 0.00010 0.00005 2.10673 A5 2.09968 0.00002 0.00002 0.00003 0.00004 2.09972 A6 2.07575 -0.00002 0.00004 -0.00012 -0.00008 2.07566 A7 2.00437 0.00001 -0.00004 0.00003 -0.00001 2.00436 A8 1.85846 0.00001 0.00001 0.00003 0.00003 1.85850 A9 1.95151 -0.00001 -0.00002 -0.00003 -0.00005 1.95146 A10 1.94111 0.00000 0.00001 0.00000 0.00001 1.94113 A11 1.90530 0.00000 0.00001 -0.00003 -0.00002 1.90527 A12 1.90916 0.00000 0.00000 0.00007 0.00007 1.90923 A13 1.89755 0.00000 0.00000 -0.00003 -0.00003 1.89752 A14 2.10042 0.00001 -0.00001 0.00005 0.00004 2.10046 A15 2.08736 0.00000 0.00000 0.00001 0.00002 2.08738 A16 2.09536 -0.00001 0.00000 -0.00006 -0.00006 2.09530 A17 2.08928 0.00000 0.00001 -0.00003 -0.00002 2.08926 A18 2.09660 0.00000 0.00000 0.00001 0.00001 2.09661 A19 2.09729 0.00000 0.00000 0.00001 0.00001 2.09730 A20 2.09976 0.00000 0.00000 -0.00001 -0.00001 2.09975 A21 2.09580 0.00000 0.00000 -0.00001 -0.00001 2.09580 A22 2.08762 0.00000 0.00000 0.00001 0.00002 2.08764 A23 2.08911 0.00000 -0.00001 0.00001 0.00000 2.08911 A24 2.07477 0.00000 0.00001 -0.00002 -0.00001 2.07475 A25 2.11925 0.00000 0.00000 0.00001 0.00001 2.11926 D1 3.09821 0.00010 0.00011 0.00010 0.00021 3.09842 D2 0.00707 -0.00009 -0.00010 -0.00002 -0.00012 0.00695 D3 -0.02635 0.00011 0.00012 0.00001 0.00013 -0.02623 D4 -3.11749 -0.00008 -0.00009 -0.00011 -0.00020 -3.11769 D5 -0.00545 0.00004 0.00005 0.00007 0.00011 -0.00533 D6 -3.13690 0.00002 0.00003 -0.00001 0.00002 -3.13688 D7 3.11885 0.00003 0.00003 0.00016 0.00019 3.11904 D8 -0.01260 0.00001 0.00002 0.00009 0.00010 -0.01250 D9 1.31947 -0.00057 0.00000 0.00000 0.00000 1.31947 D10 -1.87189 -0.00039 0.00020 0.00012 0.00032 -1.87157 D11 -0.00132 0.00008 0.00009 0.00000 0.00009 -0.00124 D12 3.12834 0.00007 0.00007 0.00001 0.00008 3.12842 D13 -3.09335 -0.00010 -0.00011 -0.00012 -0.00024 -3.09359 D14 0.03631 -0.00011 -0.00013 -0.00011 -0.00024 0.03607 D15 -3.12358 0.00000 0.00002 -0.00035 -0.00033 -3.12391 D16 -1.04391 0.00000 0.00002 -0.00039 -0.00037 -1.04428 D17 1.08107 -0.00001 0.00001 -0.00045 -0.00044 1.08063 D18 -0.00190 0.00001 0.00001 -0.00009 -0.00008 -0.00198 D19 -3.13660 -0.00001 -0.00001 0.00004 0.00003 -3.13656 D20 3.12950 0.00003 0.00003 -0.00002 0.00001 3.12952 D21 -0.00519 0.00001 0.00001 0.00011 0.00012 -0.00506 D22 0.00771 -0.00002 -0.00002 0.00007 0.00005 0.00776 D23 -3.13456 -0.00003 -0.00002 0.00001 -0.00001 -3.13457 D24 -3.14079 0.00000 0.00000 -0.00006 -0.00006 -3.14085 D25 0.00013 -0.00001 0.00000 -0.00012 -0.00013 0.00000 D26 -0.00610 -0.00003 -0.00003 -0.00002 -0.00005 -0.00615 D27 -3.13545 -0.00002 -0.00001 -0.00004 -0.00004 -3.13549 D28 3.13617 -0.00002 -0.00003 0.00004 0.00001 3.13618 D29 0.00682 -0.00001 -0.00001 0.00002 0.00002 0.00683 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000868 0.001800 YES RMS Displacement 0.000226 0.001200 YES Predicted change in Energy=-1.321344D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3985 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3951 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0864 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3809 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3967 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4244 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0926 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0985 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0989 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3971 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0869 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3963 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0864 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3959 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0859 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.6383 -DE/DX = 0.0 ! ! A2 A(2,1,13) 119.4119 -DE/DX = 0.0 ! ! A3 A(5,1,13) 120.9425 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7039 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.3028 -DE/DX = 0.0 ! ! A6 A(3,2,8) 118.9314 -DE/DX = 0.0 ! ! A7 A(2,3,4) 114.8418 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.482 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.8133 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.2177 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.1654 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.3868 -DE/DX = 0.0 ! ! A13 A(15,4,16) 108.7217 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.3453 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.5969 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0553 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.7068 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.1261 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.1659 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.3074 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0807 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.6118 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.6972 -DE/DX = 0.0 ! ! A24 A(2,8,9) 118.8753 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.4239 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 177.5144 -DE/DX = 0.0001 ! ! D2 D(5,1,2,8) 0.405 -DE/DX = -0.0001 ! ! D3 D(13,1,2,3) -1.5098 -DE/DX = 0.0001 ! ! D4 D(13,1,2,8) -178.6192 -DE/DX = -0.0001 ! ! D5 D(2,1,5,6) -0.312 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) -179.731 -DE/DX = 0.0 ! ! D7 D(13,1,5,6) 178.6969 -DE/DX = 0.0 ! ! D8 D(13,1,5,12) -0.7221 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 75.6001 -DE/DX = -0.0006 ! ! D10 D(8,2,3,4) -107.2514 -DE/DX = -0.0004 ! ! D11 D(1,2,8,7) -0.0759 -DE/DX = 0.0001 ! ! D12 D(1,2,8,9) 179.2407 -DE/DX = 0.0001 ! ! D13 D(3,2,8,7) -177.2361 -DE/DX = -0.0001 ! ! D14 D(3,2,8,9) 2.0804 -DE/DX = -0.0001 ! ! D15 D(2,3,4,14) -178.9677 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -59.8118 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 61.9407 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) -0.1091 -DE/DX = 0.0 ! ! D19 D(1,5,6,11) -179.7137 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.3073 -DE/DX = 0.0 ! ! D21 D(12,5,6,11) -0.2974 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.4416 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) -179.597 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) -179.9539 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.0074 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) -0.3493 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) -179.6479 -DE/DX = 0.0 ! ! D28 D(10,7,8,2) 179.6892 -DE/DX = 0.0 ! ! D29 D(10,7,8,9) 0.3906 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01606857 RMS(Int)= 0.00480845 Iteration 2 RMS(Cart)= 0.00018307 RMS(Int)= 0.00480630 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00480630 Iteration 1 RMS(Cart)= 0.00659762 RMS(Int)= 0.00196872 Iteration 2 RMS(Cart)= 0.00270500 RMS(Int)= 0.00219383 Iteration 3 RMS(Cart)= 0.00110821 RMS(Int)= 0.00239537 Iteration 4 RMS(Cart)= 0.00045391 RMS(Int)= 0.00249145 Iteration 5 RMS(Cart)= 0.00018590 RMS(Int)= 0.00253275 Iteration 6 RMS(Cart)= 0.00007613 RMS(Int)= 0.00254998 Iteration 7 RMS(Cart)= 0.00003118 RMS(Int)= 0.00255708 Iteration 8 RMS(Cart)= 0.00001277 RMS(Int)= 0.00256000 Iteration 9 RMS(Cart)= 0.00000523 RMS(Int)= 0.00256119 Iteration 10 RMS(Cart)= 0.00000214 RMS(Int)= 0.00256168 Iteration 11 RMS(Cart)= 0.00000088 RMS(Int)= 0.00256188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078096 -0.539531 -0.174668 2 6 0 0.062176 -0.400278 1.209882 3 8 0 1.247395 -0.732944 1.835620 4 6 0 2.275058 0.247959 1.731151 5 6 0 -1.305064 -0.258218 -0.776159 6 6 0 -2.393595 0.150399 -0.001796 7 6 0 -2.251070 0.272652 1.381735 8 6 0 -1.024897 -0.000238 1.990489 9 1 0 -0.896225 0.081608 3.065659 10 1 0 -3.096455 0.581106 1.991312 11 1 0 -3.348932 0.363502 -0.473269 12 1 0 -1.413447 -0.368879 -1.852022 13 1 0 0.768030 -0.880114 -0.764889 14 1 0 3.145616 -0.158538 2.251433 15 1 0 2.541960 0.449637 0.684773 16 1 0 1.973787 1.191878 2.206530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398587 0.000000 3 O 2.415697 1.380927 0.000000 4 C 3.128837 2.364060 1.424492 0.000000 5 C 1.395127 2.415343 3.682635 4.400010 0.000000 6 C 2.422277 2.793245 4.172913 4.980858 1.396963 7 C 2.793537 2.415259 3.668310 4.539663 2.415213 8 C 2.423876 1.396820 2.392521 3.319422 2.792738 9 H 3.399245 2.143514 2.602230 3.444651 3.878426 10 H 3.880437 3.398632 4.540925 5.388119 3.401830 11 H 3.406318 3.879693 5.259219 6.041695 2.157701 12 H 2.150768 3.399074 4.561943 5.179256 1.086957 13 H 1.086410 2.151324 2.648414 3.126324 2.164393 14 H 4.052584 3.263566 2.026347 1.092613 5.383753 15 H 2.929468 2.673467 2.097342 1.098552 4.175521 16 H 3.588607 2.680023 2.090493 1.098969 4.663697 6 7 8 9 10 6 C 0.000000 7 C 1.396215 0.000000 8 C 2.421823 1.395905 0.000000 9 H 3.414107 2.169724 1.085930 0.000000 10 H 2.156850 1.086924 2.151584 2.498946 0.000000 11 H 1.086448 2.157451 3.406398 4.315002 2.487018 12 H 2.157238 3.401523 3.879660 4.965284 4.301884 13 H 3.411764 3.879668 3.403069 4.285761 4.966493 14 H 5.987932 5.483294 4.181665 4.130025 6.291119 15 H 4.992056 4.846671 3.824885 4.198235 5.789305 16 H 5.003539 4.401668 3.234180 3.194960 5.111429 11 12 13 14 15 11 H 0.000000 12 H 2.486653 0.000000 13 H 4.310568 2.490394 0.000000 14 H 7.062271 6.137397 3.907913 0.000000 15 H 6.004256 4.769753 2.648884 1.785693 0.000000 16 H 6.016549 5.511911 3.817897 1.788525 1.785913 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8376485 1.5425732 1.2474632 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8046899748 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.71D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.001210 -0.004239 -0.013043 Rot= 1.000000 0.000254 -0.000678 0.000405 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766559224 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000801874 0.000862186 0.000020941 2 6 -0.001388621 -0.002330854 0.000259164 3 8 0.000462673 0.000710986 -0.000112164 4 6 0.000025196 -0.000079047 -0.000171184 5 6 -0.000041927 0.000037252 -0.000041057 6 6 0.000016486 -0.000085172 -0.000045994 7 6 0.000008678 0.000212159 0.000184228 8 6 0.000096198 0.000678739 -0.000147963 9 1 -0.000050117 -0.000035111 0.000042715 10 1 -0.000015841 -0.000029230 0.000004734 11 1 -0.000001854 0.000003325 0.000001871 12 1 0.000015438 -0.000006900 0.000007788 13 1 0.000114389 0.000052954 0.000098133 14 1 0.000001935 0.000036357 0.000037459 15 1 -0.000119829 -0.000050287 -0.000106357 16 1 0.000075322 0.000022641 -0.000032314 ------------------------------------------------------------------- Cartesian Forces: Max 0.002330854 RMS 0.000461870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000898954 RMS 0.000244342 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 23 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00370 0.01687 0.02032 0.02114 0.02158 Eigenvalues --- 0.02216 0.02332 0.02483 0.02771 0.02859 Eigenvalues --- 0.10169 0.10613 0.12351 0.14055 0.15827 Eigenvalues --- 0.15848 0.15993 0.16855 0.18429 0.19485 Eigenvalues --- 0.21365 0.22191 0.22209 0.24658 0.26080 Eigenvalues --- 0.33259 0.33667 0.34839 0.34934 0.35169 Eigenvalues --- 0.35186 0.35289 0.35434 0.35615 0.39433 Eigenvalues --- 0.41386 0.42557 0.46361 0.46850 0.48364 Eigenvalues --- 0.504421000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.81692466D-05 EMin= 3.70152778D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00982927 RMS(Int)= 0.00004784 Iteration 2 RMS(Cart)= 0.00006923 RMS(Int)= 0.00001995 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001995 Iteration 1 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64295 -0.00038 0.00000 -0.00075 -0.00074 2.64220 R2 2.63641 0.00005 0.00000 0.00011 0.00011 2.63652 R3 2.05302 0.00002 0.00000 -0.00001 -0.00001 2.05301 R4 2.60957 0.00005 0.00000 0.00071 0.00071 2.61028 R5 2.63961 0.00008 0.00000 -0.00024 -0.00023 2.63937 R6 2.69190 -0.00003 0.00000 0.00011 0.00011 2.69201 R7 2.06474 0.00000 0.00000 0.00003 0.00003 2.06477 R8 2.07596 0.00007 0.00000 0.00017 0.00017 2.07614 R9 2.07675 -0.00001 0.00000 -0.00002 -0.00002 2.07673 R10 2.63988 0.00011 0.00000 0.00022 0.00021 2.64009 R11 2.05405 -0.00001 0.00000 -0.00004 -0.00004 2.05401 R12 2.63846 0.00016 0.00000 0.00034 0.00033 2.63879 R13 2.05309 0.00000 0.00000 0.00003 0.00003 2.05312 R14 2.63788 -0.00006 0.00000 0.00009 0.00009 2.63797 R15 2.05399 0.00001 0.00000 -0.00001 -0.00001 2.05398 R16 2.05211 0.00003 0.00000 0.00010 0.00010 2.05222 A1 2.08856 -0.00013 0.00000 -0.00051 -0.00050 2.08806 A2 2.08395 -0.00008 0.00000 -0.00156 -0.00156 2.08238 A3 2.11057 0.00021 0.00000 0.00205 0.00204 2.11261 A4 2.10677 -0.00090 0.00000 -0.00430 -0.00439 2.10238 A5 2.09867 0.00031 0.00000 0.00164 0.00158 2.10025 A6 2.07569 0.00063 0.00000 0.00401 0.00393 2.07962 A7 2.00432 -0.00051 0.00000 -0.00360 -0.00360 2.00072 A8 1.85844 0.00008 0.00000 0.00060 0.00060 1.85905 A9 1.95147 -0.00027 0.00000 -0.00186 -0.00186 1.94961 A10 1.94116 0.00016 0.00000 0.00076 0.00076 1.94192 A11 1.90529 0.00009 0.00000 0.00093 0.00093 1.90621 A12 1.90922 -0.00005 0.00000 -0.00011 -0.00011 1.90910 A13 1.89752 0.00000 0.00000 -0.00027 -0.00027 1.89726 A14 2.10051 -0.00003 0.00000 -0.00053 -0.00053 2.09998 A15 2.08737 0.00000 0.00000 0.00042 0.00042 2.08779 A16 2.09525 0.00003 0.00000 0.00012 0.00013 2.09538 A17 2.08904 0.00008 0.00000 0.00072 0.00071 2.08974 A18 2.09671 -0.00003 0.00000 -0.00022 -0.00022 2.09649 A19 2.09740 -0.00004 0.00000 -0.00047 -0.00047 2.09693 A20 2.09982 -0.00012 0.00000 -0.00023 -0.00023 2.09959 A21 2.09577 0.00006 0.00000 -0.00007 -0.00007 2.09570 A22 2.08760 0.00006 0.00000 0.00030 0.00030 2.08790 A23 2.08966 -0.00011 0.00000 -0.00096 -0.00094 2.08872 A24 2.07451 0.00010 0.00000 0.00098 0.00098 2.07548 A25 2.11897 0.00001 0.00000 -0.00005 -0.00005 2.11891 D1 3.08803 0.00044 0.00000 0.01211 0.01207 3.10010 D2 0.01603 -0.00037 0.00000 -0.01072 -0.01072 0.00531 D3 -0.03780 0.00046 0.00000 0.01340 0.01336 -0.02445 D4 -3.10980 -0.00035 0.00000 -0.00943 -0.00943 -3.11923 D5 -0.00897 0.00016 0.00000 0.00524 0.00523 -0.00374 D6 -3.13930 0.00010 0.00000 0.00312 0.00312 -3.13618 D7 3.11662 0.00014 0.00000 0.00390 0.00388 3.12051 D8 -0.01371 0.00008 0.00000 0.00179 0.00177 -0.01194 D9 1.38230 -0.00089 0.00000 0.00000 0.00000 1.38230 D10 -1.82798 -0.00010 0.00000 0.02245 0.02243 -1.80555 D11 -0.01030 0.00034 0.00000 0.00955 0.00956 -0.00073 D12 3.12062 0.00028 0.00000 0.00734 0.00735 3.12797 D13 -3.08353 -0.00040 0.00000 -0.01254 -0.01260 -3.09613 D14 0.04739 -0.00045 0.00000 -0.01476 -0.01481 0.03258 D15 -3.12391 0.00002 0.00000 -0.00207 -0.00207 -3.12598 D16 -1.04429 0.00002 0.00000 -0.00162 -0.00162 -1.04591 D17 1.08066 -0.00006 0.00000 -0.00273 -0.00273 1.07793 D18 -0.00378 0.00008 0.00000 0.00138 0.00138 -0.00240 D19 -3.13596 -0.00003 0.00000 -0.00085 -0.00085 -3.13680 D20 3.12650 0.00014 0.00000 0.00351 0.00350 3.13000 D21 -0.00567 0.00003 0.00000 0.00128 0.00127 -0.00440 D22 0.00958 -0.00012 0.00000 -0.00256 -0.00255 0.00703 D23 -3.13159 -0.00010 0.00000 -0.00256 -0.00256 -3.13415 D24 -3.14143 -0.00001 0.00000 -0.00033 -0.00032 3.14143 D25 0.00058 0.00000 0.00000 -0.00032 -0.00033 0.00025 D26 -0.00256 -0.00009 0.00000 -0.00289 -0.00290 -0.00547 D27 -3.13320 -0.00004 0.00000 -0.00062 -0.00064 -3.13384 D28 3.13861 -0.00011 0.00000 -0.00290 -0.00289 3.13572 D29 0.00797 -0.00005 0.00000 -0.00062 -0.00063 0.00734 Item Value Threshold Converged? Maximum Force 0.000899 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.033081 0.001800 NO RMS Displacement 0.009843 0.001200 NO Predicted change in Energy=-2.413265D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076574 -0.547394 -0.173290 2 6 0 0.060886 -0.415564 1.211871 3 8 0 1.251187 -0.742750 1.831654 4 6 0 2.266806 0.250887 1.728975 5 6 0 -1.301735 -0.259575 -0.775522 6 6 0 -2.388444 0.153994 -0.001025 7 6 0 -2.246060 0.276377 1.382684 8 6 0 -1.022017 -0.004380 1.992260 9 1 0 -0.893208 0.077953 3.067432 10 1 0 -3.089814 0.591010 1.991353 11 1 0 -3.342287 0.372993 -0.472861 12 1 0 -1.409758 -0.367010 -1.851726 13 1 0 0.770543 -0.888530 -0.761756 14 1 0 3.144117 -0.147265 2.244379 15 1 0 2.526320 0.459955 0.682094 16 1 0 1.956281 1.189299 2.209257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398194 0.000000 3 O 2.412657 1.381303 0.000000 4 C 3.122066 2.361701 1.424548 0.000000 5 C 1.395186 2.414705 3.680793 4.389483 0.000000 6 C 2.422058 2.791905 4.172503 4.967257 1.397076 7 C 2.793981 2.414532 3.670277 4.526204 2.415957 8 C 2.424528 1.396696 2.395504 3.309204 2.793562 9 H 3.400034 2.144053 2.607514 3.436140 3.879319 10 H 3.880883 3.398190 4.544085 5.373815 3.402399 11 H 3.406132 3.878367 5.258866 6.027015 2.157684 12 H 2.151061 3.398644 4.559506 5.169172 1.086934 13 H 1.086404 2.150003 2.641600 3.121028 2.165666 14 H 4.046984 3.262571 2.026852 1.092631 5.375688 15 H 2.919159 2.669375 2.096176 1.098644 4.158891 16 H 3.581219 2.676357 2.091065 1.098960 4.650033 6 7 8 9 10 6 C 0.000000 7 C 1.396389 0.000000 8 C 2.421857 1.395955 0.000000 9 H 3.414227 2.169783 1.085986 0.000000 10 H 2.156959 1.086918 2.151807 2.499250 0.000000 11 H 1.086465 2.157335 3.406301 4.314940 2.486689 12 H 2.157397 3.402169 3.880473 4.966179 4.302283 13 H 3.412443 3.880146 3.402881 4.285422 4.966991 14 H 5.978447 5.475035 4.176201 4.126516 6.282592 15 H 4.971435 4.827022 3.810884 4.186757 5.768214 16 H 4.983356 4.379077 3.215931 3.176656 5.086108 11 12 13 14 15 11 H 0.000000 12 H 2.486672 0.000000 13 H 4.311643 2.492735 0.000000 14 H 7.051773 6.128959 3.901305 0.000000 15 H 5.981808 4.753612 2.643080 1.786372 0.000000 16 H 5.994575 5.499445 3.814481 1.788461 1.785809 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8213051 1.5468636 1.2513925 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9241220942 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.72D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.002110 -0.005180 -0.000070 Rot= 1.000000 -0.000146 -0.000087 0.000379 Ang= -0.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766583396 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000138372 0.000301041 -0.000024999 2 6 -0.000134937 -0.000559234 -0.000096453 3 8 -0.000067652 0.000374509 0.000361889 4 6 0.000079698 -0.000153821 -0.000241887 5 6 -0.000016422 0.000008817 0.000015564 6 6 -0.000004003 0.000001632 -0.000026571 7 6 0.000021325 -0.000000183 0.000024119 8 6 -0.000020448 0.000015151 0.000000237 9 1 -0.000004401 -0.000006772 0.000002007 10 1 0.000002121 -0.000002357 0.000003927 11 1 0.000006653 0.000002408 -0.000006191 12 1 -0.000001574 0.000007278 -0.000005477 13 1 -0.000007098 0.000014597 -0.000008528 14 1 -0.000001317 -0.000002803 0.000000071 15 1 0.000003508 0.000003691 0.000000173 16 1 0.000006174 -0.000003953 0.000002119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000559234 RMS 0.000130597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000444426 RMS 0.000069694 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 23 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.42D-05 DEPred=-2.41D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.17D-02 DXNew= 5.0454D-01 1.2509D-01 Trust test= 1.00D+00 RLast= 4.17D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00370 0.01688 0.02032 0.02110 0.02159 Eigenvalues --- 0.02215 0.02324 0.02470 0.02770 0.02860 Eigenvalues --- 0.10168 0.10617 0.12347 0.14081 0.15830 Eigenvalues --- 0.15847 0.15993 0.16854 0.18427 0.19484 Eigenvalues --- 0.21404 0.22190 0.22208 0.24826 0.26095 Eigenvalues --- 0.33253 0.33667 0.34823 0.34929 0.35169 Eigenvalues --- 0.35186 0.35288 0.35434 0.35613 0.39404 Eigenvalues --- 0.41391 0.42560 0.46362 0.46858 0.48368 Eigenvalues --- 0.504671000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.86028524D-08 EMin= 3.70354119D-03 Quartic linear search produced a step of 0.00303. Iteration 1 RMS(Cart)= 0.00022139 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64220 -0.00001 0.00000 -0.00003 -0.00003 2.64217 R2 2.63652 0.00001 0.00000 0.00005 0.00005 2.63657 R3 2.05301 -0.00001 0.00000 -0.00001 -0.00001 2.05299 R4 2.61028 0.00001 0.00000 0.00001 0.00001 2.61029 R5 2.63937 0.00001 0.00000 0.00004 0.00004 2.63941 R6 2.69201 -0.00002 0.00000 -0.00008 -0.00008 2.69193 R7 2.06477 0.00000 0.00000 0.00000 0.00000 2.06477 R8 2.07614 0.00000 0.00000 0.00001 0.00001 2.07615 R9 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 R10 2.64009 -0.00001 0.00000 -0.00003 -0.00003 2.64006 R11 2.05401 0.00000 0.00000 0.00001 0.00001 2.05402 R12 2.63879 0.00002 0.00000 0.00005 0.00005 2.63884 R13 2.05312 0.00000 0.00000 -0.00001 -0.00001 2.05311 R14 2.63797 -0.00002 0.00000 -0.00005 -0.00005 2.63792 R15 2.05398 0.00000 0.00000 0.00000 0.00000 2.05398 R16 2.05222 0.00000 0.00000 0.00001 0.00001 2.05222 A1 2.08806 -0.00002 0.00000 -0.00006 -0.00006 2.08801 A2 2.08238 0.00002 0.00000 0.00012 0.00011 2.08250 A3 2.11261 0.00000 0.00001 -0.00006 -0.00005 2.11255 A4 2.10238 0.00002 -0.00001 0.00010 0.00008 2.10246 A5 2.10025 0.00001 0.00000 0.00001 0.00002 2.10027 A6 2.07962 -0.00003 0.00001 -0.00010 -0.00009 2.07953 A7 2.00072 0.00003 -0.00001 0.00010 0.00009 2.00081 A8 1.85905 0.00000 0.00000 0.00001 0.00001 1.85906 A9 1.94961 0.00000 -0.00001 0.00002 0.00002 1.94963 A10 1.94192 0.00001 0.00000 0.00003 0.00003 1.94195 A11 1.90621 0.00000 0.00000 -0.00001 -0.00001 1.90620 A12 1.90910 0.00000 0.00000 -0.00002 -0.00002 1.90908 A13 1.89726 -0.00001 0.00000 -0.00002 -0.00003 1.89723 A14 2.09998 0.00001 0.00000 0.00006 0.00006 2.10004 A15 2.08779 0.00000 0.00000 -0.00002 -0.00002 2.08777 A16 2.09538 -0.00001 0.00000 -0.00004 -0.00004 2.09534 A17 2.08974 0.00000 0.00000 -0.00003 -0.00003 2.08972 A18 2.09649 -0.00001 0.00000 -0.00004 -0.00004 2.09645 A19 2.09693 0.00001 0.00000 0.00007 0.00006 2.09700 A20 2.09959 0.00000 0.00000 -0.00001 -0.00001 2.09958 A21 2.09570 0.00001 0.00000 0.00005 0.00005 2.09575 A22 2.08790 0.00000 0.00000 -0.00004 -0.00004 2.08786 A23 2.08872 0.00000 0.00000 0.00002 0.00002 2.08874 A24 2.07548 0.00000 0.00000 0.00000 0.00000 2.07548 A25 2.11891 0.00000 0.00000 -0.00002 -0.00002 2.11889 D1 3.10010 0.00008 0.00004 0.00001 0.00005 3.10015 D2 0.00531 -0.00007 -0.00003 -0.00011 -0.00014 0.00517 D3 -0.02445 0.00008 0.00004 -0.00015 -0.00011 -0.02455 D4 -3.11923 -0.00006 -0.00003 -0.00027 -0.00030 -3.11953 D5 -0.00374 0.00003 0.00002 0.00008 0.00009 -0.00365 D6 -3.13618 0.00002 0.00001 0.00002 0.00003 -3.13615 D7 3.12051 0.00002 0.00001 0.00024 0.00025 3.12076 D8 -0.01194 0.00001 0.00001 0.00018 0.00019 -0.01175 D9 1.38230 -0.00044 0.00000 0.00000 0.00000 1.38230 D10 -1.80555 -0.00030 0.00007 0.00013 0.00019 -1.80535 D11 -0.00073 0.00007 0.00003 0.00008 0.00011 -0.00062 D12 3.12797 0.00006 0.00002 0.00002 0.00004 3.12801 D13 -3.09613 -0.00008 -0.00004 -0.00005 -0.00009 -3.09621 D14 0.03258 -0.00009 -0.00004 -0.00011 -0.00016 0.03242 D15 -3.12598 0.00000 -0.00001 0.00054 0.00054 -3.12545 D16 -1.04591 0.00000 0.00000 0.00054 0.00054 -1.04537 D17 1.07793 0.00000 -0.00001 0.00055 0.00054 1.07847 D18 -0.00240 0.00001 0.00000 -0.00001 -0.00001 -0.00241 D19 -3.13680 -0.00001 0.00000 -0.00003 -0.00003 -3.13684 D20 3.13000 0.00002 0.00001 0.00005 0.00006 3.13006 D21 -0.00440 0.00001 0.00000 0.00003 0.00003 -0.00437 D22 0.00703 -0.00001 -0.00001 -0.00002 -0.00003 0.00700 D23 -3.13415 -0.00002 -0.00001 0.00000 -0.00001 -3.13416 D24 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D25 0.00025 0.00000 0.00000 0.00002 0.00002 0.00027 D26 -0.00547 -0.00003 -0.00001 -0.00001 -0.00002 -0.00549 D27 -3.13384 -0.00002 0.00000 0.00005 0.00005 -3.13379 D28 3.13572 -0.00002 -0.00001 -0.00003 -0.00004 3.13567 D29 0.00734 -0.00001 0.00000 0.00003 0.00003 0.00737 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001022 0.001800 YES RMS Displacement 0.000221 0.001200 YES Predicted change in Energy=-1.503986D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3982 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3952 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0864 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3813 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3967 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4245 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0926 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0986 -DE/DX = 0.0 ! ! R9 R(4,16) 1.099 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3971 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0869 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3964 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0865 -DE/DX = 0.0 ! ! R14 R(7,8) 1.396 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.086 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.6373 -DE/DX = 0.0 ! ! A2 A(2,1,13) 119.3119 -DE/DX = 0.0 ! ! A3 A(5,1,13) 121.0435 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.4574 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.3356 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.1535 -DE/DX = 0.0 ! ! A7 A(2,3,4) 114.6327 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.5155 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.7046 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.2636 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.218 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.3835 -DE/DX = 0.0 ! ! A13 A(15,4,16) 108.7047 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.3199 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.6217 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0564 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.7335 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.1199 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.1453 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.2975 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0745 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.628 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.6746 -DE/DX = 0.0 ! ! A24 A(2,8,9) 118.9164 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.4048 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 177.6227 -DE/DX = 0.0001 ! ! D2 D(5,1,2,8) 0.3044 -DE/DX = -0.0001 ! ! D3 D(13,1,2,3) -1.4007 -DE/DX = 0.0001 ! ! D4 D(13,1,2,8) -178.719 -DE/DX = -0.0001 ! ! D5 D(2,1,5,6) -0.2142 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) -179.6899 -DE/DX = 0.0 ! ! D7 D(13,1,5,6) 178.7919 -DE/DX = 0.0 ! ! D8 D(13,1,5,12) -0.6839 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 79.2001 -DE/DX = -0.0004 ! ! D10 D(8,2,3,4) -103.4502 -DE/DX = -0.0003 ! ! D11 D(1,2,8,7) -0.0419 -DE/DX = 0.0001 ! ! D12 D(1,2,8,9) 179.2198 -DE/DX = 0.0001 ! ! D13 D(3,2,8,7) -177.3949 -DE/DX = -0.0001 ! ! D14 D(3,2,8,9) 1.8667 -DE/DX = -0.0001 ! ! D15 D(2,3,4,14) -179.1057 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -59.926 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 61.7608 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) -0.1376 -DE/DX = 0.0 ! ! D19 D(1,5,6,11) -179.7257 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.3359 -DE/DX = 0.0 ! ! D21 D(12,5,6,11) -0.2522 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.4027 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) -179.5736 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) 179.9907 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.0144 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) -0.3131 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) -179.5559 -DE/DX = 0.0 ! ! D28 D(10,7,8,2) 179.6633 -DE/DX = 0.0 ! ! D29 D(10,7,8,9) 0.4206 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01616138 RMS(Int)= 0.00480886 Iteration 2 RMS(Cart)= 0.00018071 RMS(Int)= 0.00480672 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00480672 Iteration 1 RMS(Cart)= 0.00663470 RMS(Int)= 0.00196923 Iteration 2 RMS(Cart)= 0.00272032 RMS(Int)= 0.00219441 Iteration 3 RMS(Cart)= 0.00111462 RMS(Int)= 0.00239605 Iteration 4 RMS(Cart)= 0.00045661 RMS(Int)= 0.00249221 Iteration 5 RMS(Cart)= 0.00018704 RMS(Int)= 0.00253355 Iteration 6 RMS(Cart)= 0.00007661 RMS(Int)= 0.00255079 Iteration 7 RMS(Cart)= 0.00003138 RMS(Int)= 0.00255790 Iteration 8 RMS(Cart)= 0.00001285 RMS(Int)= 0.00256082 Iteration 9 RMS(Cart)= 0.00000526 RMS(Int)= 0.00256202 Iteration 10 RMS(Cart)= 0.00000216 RMS(Int)= 0.00256251 Iteration 11 RMS(Cart)= 0.00000088 RMS(Int)= 0.00256271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084498 -0.560380 -0.189711 2 6 0 0.069062 -0.413188 1.192325 3 8 0 1.259901 -0.752218 1.804684 4 6 0 2.264574 0.256194 1.748728 5 6 0 -1.314145 -0.271827 -0.782442 6 6 0 -2.391157 0.153823 -0.001202 7 6 0 -2.235038 0.285486 1.380083 8 6 0 -1.006422 0.004028 1.979994 9 1 0 -0.867949 0.091528 3.053562 10 1 0 -3.071930 0.606900 1.994660 11 1 0 -3.348656 0.372841 -0.465558 12 1 0 -1.433548 -0.389188 -1.856418 13 1 0 0.754339 -0.912694 -0.783428 14 1 0 3.143928 -0.153258 2.251665 15 1 0 2.526657 0.511657 0.712756 16 1 0 1.941125 1.170296 2.266083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398309 0.000000 3 O 2.412846 1.381313 0.000000 4 C 3.153170 2.361765 1.424569 0.000000 5 C 1.395215 2.415150 3.680993 4.415072 0.000000 6 C 2.422044 2.792612 4.172812 4.974793 1.396949 7 C 2.793665 2.415010 3.670384 4.514784 2.415607 8 C 2.424070 1.396838 2.395592 3.288843 2.793177 9 H 3.399647 2.144045 2.607556 3.397412 3.878923 10 H 3.880563 3.398551 4.544013 5.353668 3.402097 11 H 3.406130 3.879073 5.259140 6.035315 2.157602 12 H 2.151082 3.399007 4.559620 5.204777 1.086948 13 H 1.086404 2.150050 2.641907 3.171581 2.165488 14 H 4.068021 3.262601 2.026845 1.092639 5.393911 15 H 2.963417 2.669288 2.096273 1.098721 4.195381 16 H 3.623439 2.676752 2.091176 1.099025 4.687218 6 7 8 9 10 6 C 0.000000 7 C 1.396301 0.000000 8 C 2.421790 1.395926 0.000000 9 H 3.414034 2.169582 1.085993 0.000000 10 H 2.156894 1.086922 2.151742 2.498883 0.000000 11 H 1.086462 2.157352 3.406289 4.314772 2.486771 12 H 2.157244 3.401840 3.880092 4.965773 4.302010 13 H 3.412255 3.879793 3.402523 4.285181 4.966616 14 H 5.983884 5.466757 4.162205 4.098550 6.267438 15 H 4.982235 4.813545 3.787641 4.144784 5.744260 16 H 4.994243 4.359843 3.182776 3.110428 5.051912 11 12 13 14 15 11 H 0.000000 12 H 2.486527 0.000000 13 H 4.311405 2.492432 0.000000 14 H 7.057884 6.155103 3.936835 0.000000 15 H 5.993913 4.805767 2.721848 1.786443 0.000000 16 H 6.006628 5.551164 3.879024 1.788501 1.785911 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8281255 1.5433030 1.2501191 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8380775213 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.71D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.001267 -0.003638 -0.013362 Rot= 1.000000 0.000292 -0.000696 0.000345 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766520535 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000768865 0.000755695 0.000029217 2 6 -0.001300554 -0.002198344 0.000275698 3 8 0.000454524 0.000650568 -0.000246382 4 6 0.000013976 -0.000039415 -0.000107394 5 6 -0.000064131 0.000033075 -0.000019696 6 6 0.000010865 -0.000087275 -0.000064481 7 6 0.000042768 0.000210804 0.000189209 8 6 0.000066017 0.000676608 -0.000151610 9 1 -0.000060903 -0.000031570 0.000048089 10 1 -0.000015395 -0.000029012 0.000004201 11 1 -0.000000827 0.000006053 0.000002225 12 1 0.000018693 -0.000003900 0.000008835 13 1 0.000084003 0.000056299 0.000092896 14 1 -0.000003589 0.000034110 0.000039942 15 1 -0.000094740 -0.000050483 -0.000068126 16 1 0.000080428 0.000016786 -0.000032622 ------------------------------------------------------------------- Cartesian Forces: Max 0.002198344 RMS 0.000435555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000812188 RMS 0.000216838 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 24 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00370 0.01688 0.02032 0.02110 0.02159 Eigenvalues --- 0.02215 0.02323 0.02470 0.02770 0.02860 Eigenvalues --- 0.10168 0.10617 0.12347 0.14081 0.15830 Eigenvalues --- 0.15847 0.15993 0.16854 0.18425 0.19482 Eigenvalues --- 0.21395 0.22185 0.22200 0.24812 0.26095 Eigenvalues --- 0.33252 0.33667 0.34822 0.34929 0.35169 Eigenvalues --- 0.35186 0.35288 0.35434 0.35613 0.39404 Eigenvalues --- 0.41389 0.42557 0.46362 0.46857 0.48367 Eigenvalues --- 0.504671000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.50223841D-05 EMin= 3.70351046D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00903958 RMS(Int)= 0.00004120 Iteration 2 RMS(Cart)= 0.00005936 RMS(Int)= 0.00001881 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001881 Iteration 1 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64242 -0.00038 0.00000 -0.00077 -0.00076 2.64166 R2 2.63657 0.00006 0.00000 0.00018 0.00018 2.63675 R3 2.05301 0.00000 0.00000 -0.00007 -0.00007 2.05294 R4 2.61030 0.00005 0.00000 0.00055 0.00055 2.61085 R5 2.63964 0.00012 0.00000 -0.00008 -0.00007 2.63957 R6 2.69204 -0.00001 0.00000 0.00005 0.00005 2.69210 R7 2.06479 0.00000 0.00000 0.00002 0.00002 2.06481 R8 2.07628 0.00003 0.00000 0.00010 0.00010 2.07638 R9 2.07686 -0.00002 0.00000 -0.00007 -0.00007 2.07679 R10 2.63985 0.00009 0.00000 0.00013 0.00013 2.63998 R11 2.05403 -0.00001 0.00000 -0.00004 -0.00004 2.05399 R12 2.63863 0.00015 0.00000 0.00036 0.00036 2.63898 R13 2.05312 0.00000 0.00000 0.00003 0.00003 2.05314 R14 2.63792 -0.00008 0.00000 -0.00001 -0.00001 2.63790 R15 2.05398 0.00001 0.00000 -0.00001 -0.00001 2.05397 R16 2.05223 0.00004 0.00000 0.00012 0.00012 2.05235 A1 2.08852 -0.00012 0.00000 -0.00049 -0.00048 2.08804 A2 2.08229 -0.00006 0.00000 -0.00132 -0.00133 2.08096 A3 2.11227 0.00019 0.00000 0.00180 0.00179 2.11406 A4 2.10249 -0.00081 0.00000 -0.00388 -0.00396 2.09853 A5 2.09927 0.00027 0.00000 0.00145 0.00140 2.10067 A6 2.07956 0.00058 0.00000 0.00369 0.00361 2.08317 A7 2.00077 -0.00033 0.00000 -0.00278 -0.00278 1.99798 A8 1.85900 0.00006 0.00000 0.00042 0.00042 1.85943 A9 1.94964 -0.00022 0.00000 -0.00160 -0.00160 1.94804 A10 1.94198 0.00016 0.00000 0.00079 0.00079 1.94277 A11 1.90622 0.00007 0.00000 0.00079 0.00079 1.90701 A12 1.90907 -0.00005 0.00000 -0.00017 -0.00017 1.90890 A13 1.89723 -0.00001 0.00000 -0.00019 -0.00019 1.89704 A14 2.10008 -0.00001 0.00000 -0.00040 -0.00040 2.09967 A15 2.08776 -0.00001 0.00000 0.00031 0.00031 2.08808 A16 2.09530 0.00003 0.00000 0.00011 0.00011 2.09541 A17 2.08951 0.00006 0.00000 0.00059 0.00058 2.09009 A18 2.09654 -0.00002 0.00000 -0.00018 -0.00017 2.09637 A19 2.09709 -0.00003 0.00000 -0.00040 -0.00039 2.09670 A20 2.09964 -0.00011 0.00000 -0.00019 -0.00020 2.09944 A21 2.09572 0.00005 0.00000 -0.00006 -0.00005 2.09566 A22 2.08783 0.00005 0.00000 0.00025 0.00025 2.08808 A23 2.08926 -0.00009 0.00000 -0.00083 -0.00082 2.08844 A24 2.07526 0.00010 0.00000 0.00099 0.00098 2.07624 A25 2.11861 -0.00001 0.00000 -0.00018 -0.00018 2.11843 D1 3.08981 0.00041 0.00000 0.01181 0.01176 3.10157 D2 0.01425 -0.00035 0.00000 -0.01065 -0.01066 0.00359 D3 -0.03610 0.00043 0.00000 0.01297 0.01293 -0.02316 D4 -3.11166 -0.00033 0.00000 -0.00949 -0.00949 -3.12114 D5 -0.00727 0.00015 0.00000 0.00529 0.00528 -0.00199 D6 -3.13858 0.00010 0.00000 0.00299 0.00299 -3.13559 D7 3.11836 0.00013 0.00000 0.00408 0.00406 3.12242 D8 -0.01295 0.00008 0.00000 0.00178 0.00177 -0.01118 D9 1.44513 -0.00073 0.00000 0.00000 0.00000 1.44513 D10 -1.76175 0.00000 0.00000 0.02213 0.02212 -1.73964 D11 -0.00969 0.00031 0.00000 0.00940 0.00941 -0.00028 D12 3.12020 0.00026 0.00000 0.00721 0.00723 3.12743 D13 -3.08611 -0.00038 0.00000 -0.01248 -0.01253 -3.09864 D14 0.04378 -0.00043 0.00000 -0.01467 -0.01471 0.02907 D15 -3.12545 0.00001 0.00000 -0.00413 -0.00413 -3.12958 D16 -1.04538 0.00000 0.00000 -0.00381 -0.00381 -1.04919 D17 1.07849 -0.00005 0.00000 -0.00462 -0.00463 1.07387 D18 -0.00421 0.00008 0.00000 0.00129 0.00129 -0.00291 D19 -3.13623 -0.00003 0.00000 -0.00099 -0.00098 -3.13722 D20 3.12706 0.00013 0.00000 0.00361 0.00360 3.13066 D21 -0.00497 0.00003 0.00000 0.00133 0.00132 -0.00365 D22 0.00882 -0.00011 0.00000 -0.00256 -0.00256 0.00626 D23 -3.13118 -0.00010 0.00000 -0.00249 -0.00249 -3.13367 D24 3.14084 -0.00001 0.00000 -0.00028 -0.00028 3.14056 D25 0.00085 0.00001 0.00000 -0.00021 -0.00021 0.00064 D26 -0.00190 -0.00008 0.00000 -0.00276 -0.00277 -0.00467 D27 -3.13149 -0.00003 0.00000 -0.00053 -0.00054 -3.13203 D28 3.13811 -0.00010 0.00000 -0.00284 -0.00284 3.13527 D29 0.00852 -0.00005 0.00000 -0.00060 -0.00061 0.00790 Item Value Threshold Converged? Maximum Force 0.000812 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.031946 0.001800 NO RMS Displacement 0.009048 0.001200 NO Predicted change in Energy=-2.255388D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083318 -0.567668 -0.188848 2 6 0 0.067891 -0.427810 1.193802 3 8 0 1.263765 -0.761060 1.800145 4 6 0 2.256880 0.258923 1.746924 5 6 0 -1.311496 -0.273120 -0.781898 6 6 0 -2.386531 0.157089 -0.000314 7 6 0 -2.230048 0.288915 1.381106 8 6 0 -1.003377 0.000031 1.981450 9 1 0 -0.864569 0.088015 3.055002 10 1 0 -3.065132 0.616132 1.995066 11 1 0 -3.342690 0.381699 -0.464792 12 1 0 -1.430752 -0.387227 -1.856219 13 1 0 0.756277 -0.920069 -0.781374 14 1 0 3.141626 -0.142024 2.247273 15 1 0 2.513495 0.520314 0.711005 16 1 0 1.924220 1.167859 2.267452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397907 0.000000 3 O 2.410006 1.381601 0.000000 4 C 3.147537 2.359919 1.424596 0.000000 5 C 1.395309 2.414545 3.679266 4.405827 0.000000 6 C 2.421902 2.791453 4.172447 4.962306 1.397016 7 C 2.794089 2.414395 3.672162 4.501916 2.416237 8 C 2.424661 1.396801 2.398346 3.278918 2.793857 9 H 3.400416 2.144673 2.612546 3.388764 3.879685 10 H 3.880989 3.398187 4.546867 5.339756 3.402578 11 H 3.406017 3.877926 5.258828 6.021790 2.157567 12 H 2.151340 3.398560 4.557321 5.196035 1.086927 13 H 1.086367 2.148841 2.635730 3.167669 2.166616 14 H 4.064003 3.261797 2.027187 1.092650 5.387332 15 H 2.955821 2.667023 2.095226 1.098774 4.181967 16 H 3.616030 2.672984 2.091723 1.098989 4.673843 6 7 8 9 10 6 C 0.000000 7 C 1.396490 0.000000 8 C 2.421811 1.395919 0.000000 9 H 3.414102 2.169521 1.086058 0.000000 10 H 2.157026 1.086915 2.151883 2.498970 0.000000 11 H 1.086476 2.157294 3.406194 4.314659 2.486544 12 H 2.157355 3.402399 3.880763 4.966539 4.302364 13 H 3.412853 3.880219 3.402376 4.284992 4.967062 14 H 5.975085 5.458098 4.155946 4.093280 6.257975 15 H 4.964692 4.796226 3.775330 4.134310 5.725302 16 H 4.974636 4.337753 3.164877 3.092514 5.027150 11 12 13 14 15 11 H 0.000000 12 H 2.486530 0.000000 13 H 4.312349 2.494455 0.000000 14 H 7.048116 6.148611 3.932932 0.000000 15 H 5.974665 4.792844 2.718403 1.786998 0.000000 16 H 5.985278 5.538845 3.875420 1.788373 1.785802 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8130061 1.5472621 1.2537280 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9474655653 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.72D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.001875 -0.004801 -0.000380 Rot= 1.000000 -0.000148 -0.000121 0.000337 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766543040 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101579 0.000214227 -0.000017395 2 6 -0.000099591 -0.000402505 -0.000075791 3 8 -0.000048152 0.000270248 0.000260345 4 6 0.000056565 -0.000113249 -0.000168698 5 6 -0.000016306 0.000008495 0.000014016 6 6 -0.000002753 0.000001154 -0.000027449 7 6 0.000022838 -0.000001628 0.000022665 8 6 -0.000018752 0.000010356 0.000001151 9 1 -0.000006245 -0.000004540 0.000000797 10 1 0.000000641 -0.000000379 0.000001848 11 1 0.000005505 0.000003201 -0.000003938 12 1 0.000000136 0.000007291 -0.000004799 13 1 -0.000008456 0.000011282 -0.000005744 14 1 0.000001072 -0.000001665 -0.000000029 15 1 0.000005410 0.000002414 0.000001079 16 1 0.000006510 -0.000004702 0.000001942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000402505 RMS 0.000094112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000316950 RMS 0.000050238 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 24 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.25D-05 DEPred=-2.26D-05 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 4.15D-02 DXNew= 5.0454D-01 1.2443D-01 Trust test= 9.98D-01 RLast= 4.15D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00371 0.01689 0.02032 0.02107 0.02159 Eigenvalues --- 0.02214 0.02319 0.02462 0.02770 0.02861 Eigenvalues --- 0.10167 0.10620 0.12344 0.14101 0.15831 Eigenvalues --- 0.15847 0.15993 0.16853 0.18422 0.19485 Eigenvalues --- 0.21429 0.22186 0.22204 0.24962 0.26118 Eigenvalues --- 0.33244 0.33667 0.34803 0.34927 0.35169 Eigenvalues --- 0.35186 0.35288 0.35435 0.35611 0.39376 Eigenvalues --- 0.41391 0.42560 0.46363 0.46868 0.48370 Eigenvalues --- 0.504961000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.64289967D-08 EMin= 3.70669779D-03 Quartic linear search produced a step of -0.00084. Iteration 1 RMS(Cart)= 0.00018159 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64166 -0.00001 0.00000 -0.00003 -0.00003 2.64163 R2 2.63675 0.00001 0.00000 0.00004 0.00004 2.63679 R3 2.05294 -0.00001 0.00000 -0.00002 -0.00002 2.05292 R4 2.61085 0.00002 0.00000 0.00000 0.00000 2.61085 R5 2.63957 0.00001 0.00000 0.00004 0.00004 2.63961 R6 2.69210 -0.00002 0.00000 -0.00008 -0.00008 2.69202 R7 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R8 2.07638 0.00000 0.00000 0.00001 0.00001 2.07639 R9 2.07679 0.00000 0.00000 0.00000 0.00000 2.07678 R10 2.63998 -0.00001 0.00000 -0.00003 -0.00003 2.63995 R11 2.05399 0.00000 0.00000 0.00001 0.00001 2.05400 R12 2.63898 0.00002 0.00000 0.00004 0.00004 2.63902 R13 2.05314 0.00000 0.00000 -0.00001 -0.00001 2.05313 R14 2.63790 -0.00002 0.00000 -0.00005 -0.00005 2.63785 R15 2.05397 0.00000 0.00000 0.00000 0.00000 2.05397 R16 2.05235 0.00000 0.00000 0.00000 0.00000 2.05235 A1 2.08804 -0.00001 0.00000 -0.00003 -0.00003 2.08800 A2 2.08096 0.00001 0.00000 0.00009 0.00009 2.08106 A3 2.11406 0.00000 0.00000 -0.00005 -0.00006 2.11400 A4 2.09853 0.00002 0.00000 0.00008 0.00008 2.09861 A5 2.10067 0.00000 0.00000 0.00000 0.00000 2.10067 A6 2.08317 -0.00002 0.00000 -0.00008 -0.00008 2.08309 A7 1.99798 0.00005 0.00000 0.00018 0.00018 1.99817 A8 1.85943 0.00000 0.00000 0.00002 0.00001 1.85944 A9 1.94804 0.00000 0.00000 0.00002 0.00002 1.94806 A10 1.94277 0.00001 0.00000 0.00003 0.00003 1.94280 A11 1.90701 -0.00001 0.00000 -0.00003 -0.00003 1.90698 A12 1.90890 0.00000 0.00000 -0.00003 -0.00003 1.90887 A13 1.89704 0.00000 0.00000 -0.00002 -0.00002 1.89702 A14 2.09967 0.00001 0.00000 0.00004 0.00005 2.09972 A15 2.08808 0.00000 0.00000 -0.00002 -0.00002 2.08805 A16 2.09541 -0.00001 0.00000 -0.00002 -0.00002 2.09539 A17 2.09009 0.00000 0.00000 -0.00003 -0.00003 2.09006 A18 2.09637 0.00000 0.00000 -0.00002 -0.00002 2.09635 A19 2.09670 0.00001 0.00000 0.00005 0.00005 2.09675 A20 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A21 2.09566 0.00000 0.00000 0.00003 0.00003 2.09569 A22 2.08808 0.00000 0.00000 -0.00003 -0.00003 2.08806 A23 2.08844 0.00000 0.00000 0.00002 0.00002 2.08845 A24 2.07624 0.00000 0.00000 0.00002 0.00002 2.07625 A25 2.11843 -0.00001 0.00000 -0.00003 -0.00003 2.11839 D1 3.10157 0.00005 -0.00001 0.00002 0.00001 3.10158 D2 0.00359 -0.00005 0.00001 -0.00009 -0.00008 0.00351 D3 -0.02316 0.00006 -0.00001 -0.00009 -0.00010 -0.02326 D4 -3.12114 -0.00004 0.00001 -0.00020 -0.00019 -3.12134 D5 -0.00199 0.00002 0.00000 0.00006 0.00006 -0.00193 D6 -3.13559 0.00001 0.00000 0.00000 0.00000 -3.13559 D7 3.12242 0.00002 0.00000 0.00017 0.00017 3.12259 D8 -0.01118 0.00001 0.00000 0.00011 0.00011 -0.01107 D9 1.44513 -0.00032 0.00000 0.00000 0.00000 1.44513 D10 -1.73964 -0.00022 -0.00002 0.00011 0.00009 -1.73954 D11 -0.00028 0.00005 -0.00001 0.00007 0.00006 -0.00022 D12 3.12743 0.00004 -0.00001 0.00003 0.00002 3.12745 D13 -3.09864 -0.00005 0.00001 -0.00005 -0.00004 -3.09868 D14 0.02907 -0.00006 0.00001 -0.00009 -0.00007 0.02899 D15 -3.12958 0.00000 0.00000 0.00038 0.00039 -3.12919 D16 -1.04919 0.00000 0.00000 0.00037 0.00038 -1.04881 D17 1.07387 0.00000 0.00000 0.00039 0.00039 1.07426 D18 -0.00291 0.00001 0.00000 -0.00001 -0.00001 -0.00292 D19 -3.13722 0.00000 0.00000 -0.00003 -0.00003 -3.13725 D20 3.13066 0.00002 0.00000 0.00005 0.00005 3.13070 D21 -0.00365 0.00000 0.00000 0.00003 0.00003 -0.00362 D22 0.00626 -0.00001 0.00000 -0.00002 -0.00002 0.00624 D23 -3.13367 -0.00002 0.00000 -0.00002 -0.00001 -3.13368 D24 3.14056 0.00000 0.00000 0.00000 0.00000 3.14057 D25 0.00064 0.00000 0.00000 0.00001 0.00001 0.00064 D26 -0.00467 -0.00002 0.00000 -0.00001 -0.00001 -0.00468 D27 -3.13203 -0.00001 0.00000 0.00003 0.00003 -3.13200 D28 3.13527 -0.00001 0.00000 -0.00001 -0.00001 3.13526 D29 0.00790 -0.00001 0.00000 0.00002 0.00003 0.00793 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000793 0.001800 YES RMS Displacement 0.000181 0.001200 YES Predicted change in Energy=-1.351188D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3979 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3953 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0864 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3816 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3968 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4246 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0926 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0988 -DE/DX = 0.0 ! ! R9 R(4,16) 1.099 -DE/DX = 0.0 ! ! R10 R(5,6) 1.397 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0869 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3965 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0865 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3959 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0861 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.6357 -DE/DX = 0.0 ! ! A2 A(2,1,13) 119.2305 -DE/DX = 0.0 ! ! A3 A(5,1,13) 121.1266 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2368 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.3596 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.357 -DE/DX = 0.0 ! ! A7 A(2,3,4) 114.4761 -DE/DX = 0.0001 ! ! A8 A(3,4,14) 106.5373 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.6145 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.3123 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.2636 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.372 -DE/DX = 0.0 ! ! A13 A(15,4,16) 108.6925 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.3025 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.6379 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.058 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.7535 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.1131 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.132 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.2891 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0725 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.6383 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.6586 -DE/DX = 0.0 ! ! A24 A(2,8,9) 118.9596 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.3769 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 177.7071 -DE/DX = 0.0001 ! ! D2 D(5,1,2,8) 0.2059 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) -1.3272 -DE/DX = 0.0001 ! ! D4 D(13,1,2,8) -178.8284 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -0.114 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) -179.6562 -DE/DX = 0.0 ! ! D7 D(13,1,5,6) 178.9016 -DE/DX = 0.0 ! ! D8 D(13,1,5,12) -0.6406 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 82.8001 -DE/DX = -0.0003 ! ! D10 D(8,2,3,4) -99.6738 -DE/DX = -0.0002 ! ! D11 D(1,2,8,7) -0.016 -DE/DX = 0.0 ! ! D12 D(1,2,8,9) 179.1885 -DE/DX = 0.0 ! ! D13 D(3,2,8,7) -177.5391 -DE/DX = -0.0001 ! ! D14 D(3,2,8,9) 1.6654 -DE/DX = -0.0001 ! ! D15 D(2,3,4,14) -179.3117 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -60.1139 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 61.5282 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) -0.1668 -DE/DX = 0.0 ! ! D19 D(1,5,6,11) -179.7493 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.3733 -DE/DX = 0.0 ! ! D21 D(12,5,6,11) -0.2091 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.3587 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) -179.5459 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) 179.941 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.0365 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) -0.2674 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) -179.4521 -DE/DX = 0.0 ! ! D28 D(10,7,8,2) 179.6375 -DE/DX = 0.0 ! ! D29 D(10,7,8,9) 0.4528 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01623929 RMS(Int)= 0.00480916 Iteration 2 RMS(Cart)= 0.00017868 RMS(Int)= 0.00480704 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00480704 Iteration 1 RMS(Cart)= 0.00666533 RMS(Int)= 0.00196961 Iteration 2 RMS(Cart)= 0.00273286 RMS(Int)= 0.00219484 Iteration 3 RMS(Cart)= 0.00111985 RMS(Int)= 0.00239656 Iteration 4 RMS(Cart)= 0.00045880 RMS(Int)= 0.00249276 Iteration 5 RMS(Cart)= 0.00018796 RMS(Int)= 0.00253413 Iteration 6 RMS(Cart)= 0.00007700 RMS(Int)= 0.00255138 Iteration 7 RMS(Cart)= 0.00003154 RMS(Int)= 0.00255850 Iteration 8 RMS(Cart)= 0.00001292 RMS(Int)= 0.00256143 Iteration 9 RMS(Cart)= 0.00000529 RMS(Int)= 0.00256263 Iteration 10 RMS(Cart)= 0.00000217 RMS(Int)= 0.00256312 Iteration 11 RMS(Cart)= 0.00000089 RMS(Int)= 0.00256332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091270 -0.579894 -0.205371 2 6 0 0.076352 -0.424310 1.173815 3 8 0 1.272873 -0.768692 1.772623 4 6 0 2.254572 0.263672 1.767002 5 6 0 -1.324134 -0.285404 -0.788705 6 6 0 -2.389382 0.156444 -0.000460 7 6 0 -2.218885 0.297905 1.378259 8 6 0 -0.987444 0.009117 1.968743 9 1 0 -0.838773 0.102579 3.040515 10 1 0 -3.047070 0.631579 1.998071 11 1 0 -3.349366 0.380469 -0.457262 12 1 0 -1.454984 -0.409711 -1.860556 13 1 0 0.739987 -0.943170 -0.803060 14 1 0 3.141360 -0.147802 2.255058 15 1 0 2.513310 0.570680 0.744128 16 1 0 1.909097 1.146538 2.322981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398019 0.000000 3 O 2.410186 1.381606 0.000000 4 C 3.178811 2.360050 1.424619 0.000000 5 C 1.395334 2.414982 3.679459 4.431734 0.000000 6 C 2.421879 2.792139 4.172747 4.970083 1.396894 7 C 2.793772 2.414851 3.672265 4.490447 2.415898 8 C 2.424218 1.396937 2.398434 3.258246 2.793497 9 H 3.400046 2.144677 2.612607 3.349115 3.879309 10 H 3.880667 3.398539 4.546812 5.319413 3.402277 11 H 3.406015 3.878611 5.259093 6.030350 2.157500 12 H 2.151352 3.398913 4.557419 5.231962 1.086940 13 H 1.086366 2.148875 2.636012 3.218021 2.166439 14 H 4.085378 3.261874 2.027187 1.092658 5.405929 15 H 3.001535 2.667097 2.095329 1.098850 4.220004 16 H 3.657130 2.673407 2.091836 1.099053 4.710290 6 7 8 9 10 6 C 0.000000 7 C 1.396405 0.000000 8 C 2.421755 1.395893 0.000000 9 H 3.413916 2.169322 1.086064 0.000000 10 H 2.156950 1.086920 2.151831 2.498620 0.000000 11 H 1.086474 2.157300 3.406183 4.314481 2.486585 12 H 2.157217 3.402086 3.880405 4.966151 4.302096 13 H 3.412663 3.879865 3.402024 4.284758 4.966687 14 H 5.980721 5.449739 4.141693 4.064615 6.242607 15 H 4.976182 4.782280 3.751042 4.090108 5.700343 16 H 4.985538 4.318902 3.131959 3.025806 4.993430 11 12 13 14 15 11 H 0.000000 12 H 2.486423 0.000000 13 H 4.312123 2.494148 0.000000 14 H 7.054451 6.175213 3.968790 0.000000 15 H 5.987528 4.846948 2.798251 1.787058 0.000000 16 H 5.997337 5.589359 3.937745 1.788407 1.785907 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8210464 1.5439740 1.2520889 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8657363648 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.71D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.001316 -0.002935 -0.013639 Rot= 1.000000 0.000300 -0.000718 0.000281 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766494649 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000724622 0.000646559 0.000030976 2 6 -0.001218244 -0.002069883 0.000309248 3 8 0.000441213 0.000598656 -0.000383571 4 6 0.000004016 -0.000003458 -0.000038655 5 6 -0.000077132 0.000025794 0.000000537 6 6 -0.000001302 -0.000086088 -0.000078802 7 6 0.000074836 0.000206871 0.000190517 8 6 0.000042743 0.000674402 -0.000156017 9 1 -0.000066943 -0.000022936 0.000049727 10 1 -0.000013785 -0.000027150 0.000005111 11 1 0.000000469 0.000009042 0.000002762 12 1 0.000021334 -0.000003000 0.000009490 13 1 0.000066330 0.000065108 0.000091931 14 1 -0.000007672 0.000031358 0.000040666 15 1 -0.000071674 -0.000058774 -0.000043249 16 1 0.000081186 0.000013499 -0.000030672 ------------------------------------------------------------------- Cartesian Forces: Max 0.002069883 RMS 0.000411878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000748438 RMS 0.000195704 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 25 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00371 0.01689 0.02032 0.02107 0.02159 Eigenvalues --- 0.02214 0.02319 0.02462 0.02770 0.02861 Eigenvalues --- 0.10167 0.10620 0.12344 0.14101 0.15831 Eigenvalues --- 0.15847 0.15993 0.16852 0.18420 0.19484 Eigenvalues --- 0.21420 0.22178 0.22199 0.24948 0.26119 Eigenvalues --- 0.33244 0.33667 0.34803 0.34927 0.35169 Eigenvalues --- 0.35186 0.35288 0.35435 0.35611 0.39376 Eigenvalues --- 0.41389 0.42558 0.46363 0.46868 0.48369 Eigenvalues --- 0.504951000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.27479959D-05 EMin= 3.70666481D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00826419 RMS(Int)= 0.00003601 Iteration 2 RMS(Cart)= 0.00005148 RMS(Int)= 0.00001777 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001777 Iteration 1 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64187 -0.00037 0.00000 -0.00077 -0.00077 2.64110 R2 2.63680 0.00006 0.00000 0.00022 0.00022 2.63702 R3 2.05293 -0.00002 0.00000 -0.00012 -0.00012 2.05282 R4 2.61086 0.00004 0.00000 0.00037 0.00037 2.61123 R5 2.63983 0.00014 0.00000 0.00005 0.00006 2.63988 R6 2.69214 0.00000 0.00000 0.00001 0.00001 2.69215 R7 2.06482 0.00000 0.00000 0.00001 0.00001 2.06483 R8 2.07653 0.00001 0.00000 0.00006 0.00006 2.07658 R9 2.07691 -0.00003 0.00000 -0.00011 -0.00011 2.07680 R10 2.63975 0.00007 0.00000 0.00007 0.00006 2.63981 R11 2.05402 -0.00001 0.00000 -0.00004 -0.00004 2.05398 R12 2.63882 0.00014 0.00000 0.00039 0.00038 2.63920 R13 2.05314 0.00000 0.00000 0.00002 0.00002 2.05316 R14 2.63786 -0.00010 0.00000 -0.00011 -0.00010 2.63775 R15 2.05398 0.00001 0.00000 -0.00001 -0.00001 2.05397 R16 2.05236 0.00004 0.00000 0.00013 0.00013 2.05249 A1 2.08849 -0.00011 0.00000 -0.00045 -0.00045 2.08805 A2 2.08086 -0.00006 0.00000 -0.00118 -0.00118 2.07967 A3 2.11373 0.00017 0.00000 0.00162 0.00162 2.11534 A4 2.09864 -0.00075 0.00000 -0.00355 -0.00363 2.09501 A5 2.09973 0.00024 0.00000 0.00128 0.00122 2.10095 A6 2.08312 0.00054 0.00000 0.00346 0.00338 2.08650 A7 1.99813 -0.00017 0.00000 -0.00198 -0.00198 1.99614 A8 1.85939 0.00005 0.00000 0.00027 0.00027 1.85966 A9 1.94808 -0.00019 0.00000 -0.00140 -0.00140 1.94667 A10 1.94283 0.00015 0.00000 0.00081 0.00081 1.94364 A11 1.90699 0.00005 0.00000 0.00063 0.00063 1.90763 A12 1.90886 -0.00006 0.00000 -0.00021 -0.00021 1.90865 A13 1.89703 0.00000 0.00000 -0.00007 -0.00007 1.89695 A14 2.09976 0.00000 0.00000 -0.00030 -0.00031 2.09946 A15 2.08804 -0.00002 0.00000 0.00021 0.00021 2.08825 A16 2.09534 0.00002 0.00000 0.00012 0.00012 2.09546 A17 2.08986 0.00004 0.00000 0.00047 0.00046 2.09033 A18 2.09644 -0.00002 0.00000 -0.00011 -0.00011 2.09633 A19 2.09684 -0.00003 0.00000 -0.00034 -0.00033 2.09650 A20 2.09950 -0.00009 0.00000 -0.00014 -0.00014 2.09935 A21 2.09566 0.00005 0.00000 -0.00006 -0.00006 2.09560 A22 2.08803 0.00005 0.00000 0.00020 0.00020 2.08823 A23 2.08895 -0.00008 0.00000 -0.00074 -0.00072 2.08823 A24 2.07604 0.00010 0.00000 0.00100 0.00099 2.07703 A25 2.11812 -0.00002 0.00000 -0.00029 -0.00030 2.11783 D1 3.09128 0.00038 0.00000 0.01142 0.01138 3.10267 D2 0.01259 -0.00032 0.00000 -0.01061 -0.01061 0.00198 D3 -0.03478 0.00039 0.00000 0.01231 0.01227 -0.02250 D4 -3.11347 -0.00031 0.00000 -0.00972 -0.00972 -3.12319 D5 -0.00555 0.00014 0.00000 0.00531 0.00530 -0.00025 D6 -3.13802 0.00009 0.00000 0.00282 0.00282 -3.13520 D7 3.12021 0.00013 0.00000 0.00438 0.00437 3.12457 D8 -0.01226 0.00007 0.00000 0.00189 0.00188 -0.01038 D9 1.50796 -0.00059 0.00000 0.00000 0.00000 1.50797 D10 -1.69593 0.00010 0.00000 0.02174 0.02173 -1.67420 D11 -0.00929 0.00029 0.00000 0.00928 0.00929 0.00000 D12 3.11963 0.00024 0.00000 0.00720 0.00721 3.12684 D13 -3.08854 -0.00036 0.00000 -0.01230 -0.01234 -3.10088 D14 0.04038 -0.00040 0.00000 -0.01438 -0.01442 0.02596 D15 -3.12919 -0.00001 0.00000 -0.00638 -0.00638 -3.13558 D16 -1.04882 -0.00002 0.00000 -0.00624 -0.00624 -1.05505 D17 1.07429 -0.00005 0.00000 -0.00674 -0.00674 1.06755 D18 -0.00472 0.00007 0.00000 0.00126 0.00127 -0.00345 D19 -3.13665 -0.00003 0.00000 -0.00111 -0.00111 -3.13775 D20 3.12770 0.00013 0.00000 0.00377 0.00376 3.13147 D21 -0.00422 0.00003 0.00000 0.00140 0.00139 -0.00283 D22 0.00806 -0.00011 0.00000 -0.00260 -0.00260 0.00546 D23 -3.13070 -0.00009 0.00000 -0.00250 -0.00250 -3.13319 D24 3.13998 -0.00001 0.00000 -0.00023 -0.00022 3.13976 D25 0.00123 0.00001 0.00000 -0.00012 -0.00012 0.00110 D26 -0.00108 -0.00007 0.00000 -0.00266 -0.00266 -0.00374 D27 -3.12968 -0.00003 0.00000 -0.00053 -0.00054 -3.13022 D28 3.13769 -0.00009 0.00000 -0.00276 -0.00276 3.13493 D29 0.00908 -0.00005 0.00000 -0.00063 -0.00064 0.00844 Item Value Threshold Converged? Maximum Force 0.000748 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.030818 0.001800 NO RMS Displacement 0.008268 0.001200 NO Predicted change in Energy=-2.141359D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090415 -0.586532 -0.204930 2 6 0 0.075260 -0.438197 1.174877 3 8 0 1.276775 -0.776553 1.767550 4 6 0 2.247490 0.266165 1.765485 5 6 0 -1.322125 -0.286625 -0.788223 6 6 0 -2.385326 0.159289 0.000551 7 6 0 -2.214012 0.300968 1.379351 8 6 0 -0.984320 0.005291 1.969939 9 1 0 -0.835134 0.099341 3.041657 10 1 0 -3.040264 0.640062 1.998791 11 1 0 -3.344137 0.388550 -0.456142 12 1 0 -1.452967 -0.407623 -1.860433 13 1 0 0.741521 -0.949246 -0.801903 14 1 0 3.138263 -0.136867 2.253338 15 1 0 2.502846 0.577546 0.743049 16 1 0 1.892789 1.144433 2.322823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397612 0.000000 3 O 2.407487 1.381804 0.000000 4 C 3.174181 2.358713 1.424624 0.000000 5 C 1.395451 2.414419 3.677809 4.423703 0.000000 6 C 2.421794 2.791150 4.172418 4.958770 1.396926 7 C 2.794149 2.414320 3.673873 4.478316 2.416424 8 C 2.424743 1.396966 2.400998 3.248762 2.794063 9 H 3.400787 2.145374 2.617384 3.340511 3.879962 10 H 3.881047 3.398230 4.549406 5.306089 3.402675 11 H 3.405965 3.877629 5.258811 6.018048 2.157469 12 H 2.151568 3.398459 4.555201 5.224428 1.086920 13 H 1.086304 2.147728 2.630286 3.215066 2.167461 14 H 4.082848 3.261268 2.027394 1.092663 5.400795 15 H 2.996455 2.666718 2.094382 1.098881 4.209749 16 H 3.649504 2.669440 2.092365 1.098997 4.697043 6 7 8 9 10 6 C 0.000000 7 C 1.396607 0.000000 8 C 2.421781 1.395838 0.000000 9 H 3.413944 2.169152 1.086131 0.000000 10 H 2.157093 1.086915 2.151900 2.498509 0.000000 11 H 1.086484 2.157287 3.406096 4.314317 2.486421 12 H 2.157300 3.402571 3.880964 4.966811 4.302414 13 H 3.413203 3.880216 3.401879 4.284662 4.967060 14 H 5.972671 5.440809 4.134757 4.057724 6.232384 15 H 4.961902 4.767612 3.740730 4.080979 5.683913 16 H 4.966460 4.297370 3.114471 3.008405 4.969346 11 12 13 14 15 11 H 0.000000 12 H 2.486453 0.000000 13 H 4.312986 2.495920 0.000000 14 H 7.045485 6.170560 3.967220 0.000000 15 H 5.971682 4.837058 2.796469 1.787488 0.000000 16 H 5.976571 5.576970 3.933551 1.788229 1.785838 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8072583 1.5476065 1.2553489 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9654059662 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.72D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.001601 -0.004404 -0.000648 Rot= 1.000000 -0.000153 -0.000156 0.000289 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766515991 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063051 0.000130846 -0.000014702 2 6 -0.000065532 -0.000254878 -0.000050227 3 8 -0.000029822 0.000178307 0.000160211 4 6 0.000035447 -0.000077749 -0.000096634 5 6 -0.000011123 0.000004626 0.000013232 6 6 -0.000004469 0.000004047 -0.000024327 7 6 0.000022218 -0.000002305 0.000018795 8 6 -0.000015414 0.000008524 0.000000220 9 1 -0.000005026 -0.000001274 -0.000000021 10 1 0.000001149 0.000001885 0.000001928 11 1 0.000005439 0.000003483 -0.000003072 12 1 -0.000000373 0.000005015 -0.000004436 13 1 -0.000009131 0.000006182 -0.000004166 14 1 0.000002967 -0.000001449 -0.000000547 15 1 0.000004368 0.000000163 0.000001877 16 1 0.000006250 -0.000005423 0.000001868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254878 RMS 0.000059611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000189043 RMS 0.000031169 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 25 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.13D-05 DEPred=-2.14D-05 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 4.16D-02 DXNew= 5.0454D-01 1.2477D-01 Trust test= 9.97D-01 RLast= 4.16D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00372 0.01690 0.02032 0.02105 0.02159 Eigenvalues --- 0.02213 0.02312 0.02458 0.02769 0.02864 Eigenvalues --- 0.10167 0.10623 0.12341 0.14119 0.15832 Eigenvalues --- 0.15847 0.15993 0.16852 0.18416 0.19487 Eigenvalues --- 0.21449 0.22182 0.22204 0.25075 0.26144 Eigenvalues --- 0.33237 0.33667 0.34785 0.34926 0.35169 Eigenvalues --- 0.35186 0.35288 0.35437 0.35607 0.39354 Eigenvalues --- 0.41392 0.42560 0.46366 0.46883 0.48370 Eigenvalues --- 0.505221000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.34122256D-08 EMin= 3.71657596D-03 Quartic linear search produced a step of -0.00210. Iteration 1 RMS(Cart)= 0.00031623 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64110 0.00000 0.00000 -0.00002 -0.00001 2.64109 R2 2.63702 0.00001 0.00000 0.00003 0.00003 2.63705 R3 2.05282 -0.00001 0.00000 -0.00001 -0.00001 2.05280 R4 2.61123 0.00002 0.00000 -0.00001 -0.00001 2.61122 R5 2.63988 0.00001 0.00000 0.00002 0.00002 2.63991 R6 2.69215 -0.00002 0.00000 -0.00008 -0.00008 2.69207 R7 2.06483 0.00000 0.00000 0.00000 0.00000 2.06484 R8 2.07658 0.00000 0.00000 0.00000 0.00000 2.07658 R9 2.07680 0.00000 0.00000 0.00000 0.00000 2.07680 R10 2.63981 -0.00001 0.00000 -0.00003 -0.00003 2.63978 R11 2.05398 0.00000 0.00000 0.00001 0.00001 2.05399 R12 2.63920 0.00001 0.00000 0.00004 0.00003 2.63924 R13 2.05316 0.00000 0.00000 -0.00001 -0.00001 2.05315 R14 2.63775 -0.00002 0.00000 -0.00005 -0.00005 2.63770 R15 2.05397 0.00000 0.00000 0.00000 0.00000 2.05397 R16 2.05249 0.00000 0.00000 0.00000 0.00000 2.05249 A1 2.08805 -0.00001 0.00000 -0.00003 -0.00003 2.08802 A2 2.07967 0.00001 0.00000 0.00008 0.00008 2.07976 A3 2.11534 -0.00001 0.00000 -0.00006 -0.00006 2.11528 A4 2.09501 0.00002 0.00001 0.00008 0.00009 2.09510 A5 2.10095 0.00000 0.00000 0.00000 -0.00001 2.10094 A6 2.08650 -0.00002 -0.00001 -0.00007 -0.00008 2.08642 A7 1.99614 0.00007 0.00000 0.00023 0.00024 1.99638 A8 1.85966 0.00001 0.00000 0.00003 0.00003 1.85969 A9 1.94667 0.00000 0.00000 0.00002 0.00002 1.94669 A10 1.94364 0.00001 0.00000 0.00002 0.00002 1.94366 A11 1.90763 -0.00001 0.00000 -0.00002 -0.00002 1.90761 A12 1.90865 0.00000 0.00000 -0.00003 -0.00003 1.90862 A13 1.89695 0.00000 0.00000 -0.00001 -0.00001 1.89694 A14 2.09946 0.00001 0.00000 0.00004 0.00004 2.09950 A15 2.08825 0.00000 0.00000 -0.00002 -0.00002 2.08822 A16 2.09546 0.00000 0.00000 -0.00001 -0.00002 2.09545 A17 2.09033 -0.00001 0.00000 -0.00003 -0.00003 2.09029 A18 2.09633 0.00000 0.00000 -0.00001 -0.00001 2.09632 A19 2.09650 0.00001 0.00000 0.00004 0.00004 2.09655 A20 2.09935 0.00000 0.00000 0.00001 0.00001 2.09936 A21 2.09560 0.00000 0.00000 0.00003 0.00003 2.09563 A22 2.08823 0.00000 0.00000 -0.00003 -0.00003 2.08820 A23 2.08823 0.00000 0.00000 0.00002 0.00002 2.08824 A24 2.07703 0.00000 0.00000 0.00002 0.00001 2.07705 A25 2.11783 -0.00001 0.00000 -0.00003 -0.00003 2.11780 D1 3.10267 0.00003 -0.00002 0.00002 -0.00001 3.10266 D2 0.00198 -0.00003 0.00002 -0.00012 -0.00009 0.00189 D3 -0.02250 0.00004 -0.00003 0.00000 -0.00002 -0.02252 D4 -3.12319 -0.00003 0.00002 -0.00013 -0.00011 -3.12330 D5 -0.00025 0.00001 -0.00001 0.00009 0.00008 -0.00017 D6 -3.13520 0.00001 -0.00001 0.00004 0.00003 -3.13517 D7 3.12457 0.00001 -0.00001 0.00011 0.00010 3.12467 D8 -0.01038 0.00000 0.00000 0.00005 0.00005 -0.01033 D9 1.50797 -0.00019 0.00000 0.00000 0.00000 1.50796 D10 -1.67420 -0.00013 -0.00005 0.00013 0.00009 -1.67411 D11 0.00000 0.00003 -0.00002 0.00008 0.00006 0.00007 D12 3.12684 0.00003 -0.00002 0.00006 0.00005 3.12689 D13 -3.10088 -0.00003 0.00003 -0.00005 -0.00003 -3.10090 D14 0.02596 -0.00004 0.00003 -0.00007 -0.00004 0.02592 D15 -3.13558 0.00000 0.00001 0.00075 0.00076 -3.13482 D16 -1.05505 0.00000 0.00001 0.00075 0.00076 -1.05429 D17 1.06755 0.00000 0.00001 0.00076 0.00077 1.06832 D18 -0.00345 0.00000 0.00000 -0.00004 -0.00004 -0.00350 D19 -3.13775 0.00000 0.00000 -0.00004 -0.00003 -3.13779 D20 3.13147 0.00001 -0.00001 0.00002 0.00001 3.13148 D21 -0.00283 0.00000 0.00000 0.00002 0.00001 -0.00282 D22 0.00546 -0.00001 0.00001 0.00001 0.00001 0.00547 D23 -3.13319 -0.00001 0.00001 -0.00001 0.00000 -3.13319 D24 3.13976 0.00000 0.00000 0.00001 0.00001 3.13976 D25 0.00110 0.00000 0.00000 -0.00001 -0.00001 0.00110 D26 -0.00374 -0.00001 0.00001 -0.00003 -0.00002 -0.00377 D27 -3.13022 -0.00001 0.00000 -0.00001 -0.00001 -3.13023 D28 3.13493 -0.00001 0.00001 -0.00002 -0.00001 3.13491 D29 0.00844 0.00000 0.00000 0.00000 0.00001 0.00845 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001452 0.001800 YES RMS Displacement 0.000316 0.001200 YES Predicted change in Energy=-1.691899D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3976 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3955 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0863 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3818 -DE/DX = 0.0 ! ! R5 R(2,8) 1.397 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4246 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0927 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0989 -DE/DX = 0.0 ! ! R9 R(4,16) 1.099 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3969 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0869 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3966 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0865 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3958 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0861 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.6363 -DE/DX = 0.0 ! ! A2 A(2,1,13) 119.1566 -DE/DX = 0.0 ! ! A3 A(5,1,13) 121.2003 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0353 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.3756 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.5479 -DE/DX = 0.0 ! ! A7 A(2,3,4) 114.3705 -DE/DX = 0.0001 ! ! A8 A(3,4,14) 106.5508 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.5361 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.3626 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.299 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.3575 -DE/DX = 0.0 ! ! A13 A(15,4,16) 108.6874 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.29 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.6478 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0611 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.7669 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.111 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.1208 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.2841 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.069 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.6468 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.6465 -DE/DX = 0.0 ! ! A24 A(2,8,9) 119.0052 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.3427 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 177.7696 -DE/DX = 0.0 ! ! D2 D(5,1,2,8) 0.1136 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) -1.2893 -DE/DX = 0.0 ! ! D4 D(13,1,2,8) -178.9453 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -0.0144 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) -179.6337 -DE/DX = 0.0 ! ! D7 D(13,1,5,6) 179.0249 -DE/DX = 0.0 ! ! D8 D(13,1,5,12) -0.5945 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 86.4 -DE/DX = -0.0002 ! ! D10 D(8,2,3,4) -95.9245 -DE/DX = -0.0001 ! ! D11 D(1,2,8,7) 0.0003 -DE/DX = 0.0 ! ! D12 D(1,2,8,9) 179.1549 -DE/DX = 0.0 ! ! D13 D(3,2,8,7) -177.6672 -DE/DX = 0.0 ! ! D14 D(3,2,8,9) 1.4875 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -179.6553 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -60.4501 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 61.1659 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) -0.1979 -DE/DX = 0.0 ! ! D19 D(1,5,6,11) -179.78 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.4199 -DE/DX = 0.0 ! ! D21 D(12,5,6,11) -0.1622 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.313 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) -179.5187 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) 179.895 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.0633 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) -0.2143 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) -179.3487 -DE/DX = 0.0 ! ! D28 D(10,7,8,2) 179.618 -DE/DX = 0.0 ! ! D29 D(10,7,8,9) 0.4837 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01630291 RMS(Int)= 0.00480936 Iteration 2 RMS(Cart)= 0.00017703 RMS(Int)= 0.00480726 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00480726 Iteration 1 RMS(Cart)= 0.00668982 RMS(Int)= 0.00196987 Iteration 2 RMS(Cart)= 0.00274278 RMS(Int)= 0.00219514 Iteration 3 RMS(Cart)= 0.00112396 RMS(Int)= 0.00239690 Iteration 4 RMS(Cart)= 0.00046052 RMS(Int)= 0.00249314 Iteration 5 RMS(Cart)= 0.00018868 RMS(Int)= 0.00253453 Iteration 6 RMS(Cart)= 0.00007730 RMS(Int)= 0.00255179 Iteration 7 RMS(Cart)= 0.00003167 RMS(Int)= 0.00255891 Iteration 8 RMS(Cart)= 0.00001298 RMS(Int)= 0.00256184 Iteration 9 RMS(Cart)= 0.00000532 RMS(Int)= 0.00256304 Iteration 10 RMS(Cart)= 0.00000218 RMS(Int)= 0.00256353 Iteration 11 RMS(Cart)= 0.00000089 RMS(Int)= 0.00256374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.098330 -0.598047 -0.221480 2 6 0 0.083986 -0.433614 1.154516 3 8 0 1.286252 -0.782353 1.739599 4 6 0 2.245048 0.270353 1.785843 5 6 0 -1.334905 -0.298986 -0.794870 6 6 0 -2.388267 0.158199 0.000423 7 6 0 -2.202727 0.309902 1.376229 8 6 0 -0.968090 0.015099 1.956797 9 1 0 -0.808866 0.114972 3.026547 10 1 0 -3.022055 0.655164 2.001441 11 1 0 -3.351045 0.386272 -0.448447 12 1 0 -1.477523 -0.430508 -1.864349 13 1 0 0.725237 -0.971379 -0.823491 14 1 0 3.138059 -0.142664 2.261110 15 1 0 2.501658 0.626874 0.778500 16 1 0 1.877810 1.120716 2.377414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397727 0.000000 3 O 2.407668 1.381804 0.000000 4 C 3.205445 2.358883 1.424647 0.000000 5 C 1.395469 2.414847 3.677994 4.449751 0.000000 6 C 2.421769 2.791812 4.172705 4.966680 1.396811 7 C 2.793838 2.414753 3.673967 4.466772 2.416098 8 C 2.424318 1.397091 2.401075 3.227791 2.793721 9 H 3.400431 2.145374 2.617431 3.299982 3.879601 10 H 3.880732 3.398560 4.549343 5.285540 3.402386 11 H 3.405959 3.878291 5.259064 6.026752 2.157408 12 H 2.151573 3.398804 4.555293 5.260479 1.086933 13 H 1.086304 2.147767 2.630570 3.265018 2.167283 14 H 4.104246 3.261374 2.027404 1.092672 5.419489 15 H 3.043078 2.666675 2.094479 1.098952 4.248756 16 H 3.689650 2.670061 2.092467 1.099062 4.732914 6 7 8 9 10 6 C 0.000000 7 C 1.396524 0.000000 8 C 2.421731 1.395814 0.000000 9 H 3.413766 2.168962 1.086136 0.000000 10 H 2.157019 1.086919 2.151848 2.498170 0.000000 11 H 1.086482 2.157291 3.406089 4.314146 2.486460 12 H 2.157176 3.402275 3.880625 4.966439 4.302161 13 H 3.413017 3.879874 3.401543 4.284439 4.966696 14 H 5.978420 5.432479 4.120431 4.028708 6.216990 15 H 4.973573 4.752787 3.715077 4.034269 5.657542 16 H 4.977544 4.279085 3.081956 2.941279 4.936271 11 12 13 14 15 11 H 0.000000 12 H 2.486362 0.000000 13 H 4.312766 2.495612 0.000000 14 H 7.051946 6.197247 4.002904 0.000000 15 H 5.984765 4.892503 2.876883 1.787548 0.000000 16 H 5.988808 5.626465 3.993880 1.788263 1.785943 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8164564 1.5446482 1.2533586 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8894345712 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.71D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.001393 -0.002269 -0.013866 Rot= 1.000000 0.000317 -0.000734 0.000220 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766482792 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000678785 0.000537724 0.000033290 2 6 -0.001135150 -0.001937551 0.000359310 3 8 0.000426217 0.000546884 -0.000541008 4 6 -0.000013478 0.000038450 0.000053424 5 6 -0.000080477 0.000018091 0.000021592 6 6 -0.000018224 -0.000084398 -0.000086971 7 6 0.000102527 0.000201121 0.000186253 8 6 0.000020409 0.000668610 -0.000161197 9 1 -0.000072418 -0.000014830 0.000046794 10 1 -0.000011745 -0.000023490 0.000006243 11 1 0.000001847 0.000012109 0.000003339 12 1 0.000023287 -0.000003204 0.000010710 13 1 0.000054388 0.000068882 0.000081135 14 1 -0.000011362 0.000028767 0.000040482 15 1 -0.000054775 -0.000068442 -0.000021571 16 1 0.000090170 0.000011278 -0.000031825 ------------------------------------------------------------------- Cartesian Forces: Max 0.001937551 RMS 0.000390662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000698460 RMS 0.000178744 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 26 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00372 0.01690 0.02032 0.02105 0.02159 Eigenvalues --- 0.02213 0.02312 0.02458 0.02769 0.02864 Eigenvalues --- 0.10167 0.10622 0.12341 0.14119 0.15832 Eigenvalues --- 0.15847 0.15993 0.16852 0.18414 0.19485 Eigenvalues --- 0.21441 0.22174 0.22199 0.25062 0.26145 Eigenvalues --- 0.33237 0.33667 0.34785 0.34927 0.35169 Eigenvalues --- 0.35186 0.35288 0.35437 0.35608 0.39354 Eigenvalues --- 0.41389 0.42558 0.46366 0.46883 0.48369 Eigenvalues --- 0.505211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.13154202D-05 EMin= 3.71653999D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00761882 RMS(Int)= 0.00003254 Iteration 2 RMS(Cart)= 0.00004605 RMS(Int)= 0.00001702 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001702 Iteration 1 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64132 -0.00035 0.00000 -0.00075 -0.00074 2.64058 R2 2.63705 0.00006 0.00000 0.00024 0.00024 2.63730 R3 2.05282 -0.00003 0.00000 -0.00013 -0.00013 2.05268 R4 2.61123 0.00002 0.00000 0.00020 0.00020 2.61143 R5 2.64012 0.00016 0.00000 0.00014 0.00015 2.64027 R6 2.69219 0.00003 0.00000 -0.00002 -0.00002 2.69217 R7 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R8 2.07672 -0.00001 0.00000 0.00000 0.00000 2.07672 R9 2.07693 -0.00004 0.00000 -0.00015 -0.00015 2.07678 R10 2.63959 0.00006 0.00000 0.00002 0.00002 2.63961 R11 2.05401 -0.00001 0.00000 -0.00004 -0.00004 2.05397 R12 2.63905 0.00013 0.00000 0.00039 0.00039 2.63944 R13 2.05315 0.00000 0.00000 0.00001 0.00001 2.05316 R14 2.63771 -0.00011 0.00000 -0.00019 -0.00018 2.63752 R15 2.05398 0.00000 0.00000 -0.00001 -0.00001 2.05397 R16 2.05250 0.00003 0.00000 0.00012 0.00012 2.05262 A1 2.08849 -0.00011 0.00000 -0.00043 -0.00042 2.08807 A2 2.07957 -0.00004 0.00000 -0.00100 -0.00101 2.07856 A3 2.11502 0.00015 0.00000 0.00143 0.00142 2.11644 A4 2.09513 -0.00070 0.00000 -0.00328 -0.00335 2.09178 A5 2.10004 0.00021 0.00000 0.00111 0.00106 2.10110 A6 2.08646 0.00052 0.00000 0.00328 0.00321 2.08967 A7 1.99634 -0.00003 0.00000 -0.00118 -0.00118 1.99516 A8 1.85964 0.00003 0.00000 0.00014 0.00014 1.85978 A9 1.94670 -0.00017 0.00000 -0.00128 -0.00128 1.94543 A10 1.94369 0.00016 0.00000 0.00089 0.00089 1.94458 A11 1.90762 0.00004 0.00000 0.00051 0.00051 1.90813 A12 1.90861 -0.00006 0.00000 -0.00027 -0.00027 1.90834 A13 1.89694 0.00000 0.00000 0.00001 0.00001 1.89696 A14 2.09954 0.00002 0.00000 -0.00020 -0.00020 2.09934 A15 2.08821 -0.00003 0.00000 0.00011 0.00011 2.08832 A16 2.09541 0.00002 0.00000 0.00011 0.00011 2.09552 A17 2.09011 0.00003 0.00000 0.00035 0.00034 2.09044 A18 2.09640 -0.00001 0.00000 -0.00005 -0.00005 2.09635 A19 2.09664 -0.00002 0.00000 -0.00027 -0.00027 2.09637 A20 2.09941 -0.00008 0.00000 -0.00009 -0.00009 2.09932 A21 2.09559 0.00004 0.00000 -0.00004 -0.00004 2.09555 A22 2.08817 0.00004 0.00000 0.00014 0.00014 2.08831 A23 2.08872 -0.00006 0.00000 -0.00063 -0.00062 2.08809 A24 2.07685 0.00010 0.00000 0.00101 0.00100 2.07785 A25 2.11754 -0.00004 0.00000 -0.00040 -0.00040 2.11714 D1 3.09239 0.00034 0.00000 0.01109 0.01105 3.10345 D2 0.01097 -0.00030 0.00000 -0.01064 -0.01064 0.00033 D3 -0.03401 0.00036 0.00000 0.01189 0.01186 -0.02215 D4 -3.11544 -0.00029 0.00000 -0.00983 -0.00983 -3.12527 D5 -0.00378 0.00014 0.00000 0.00542 0.00541 0.00163 D6 -3.13759 0.00008 0.00000 0.00276 0.00276 -3.13483 D7 3.12230 0.00012 0.00000 0.00458 0.00456 3.12687 D8 -0.01151 0.00007 0.00000 0.00192 0.00191 -0.00959 D9 1.57079 -0.00043 0.00000 0.00000 0.00000 1.57080 D10 -1.63049 0.00020 0.00000 0.02148 0.02148 -1.60902 D11 -0.00900 0.00026 0.00000 0.00920 0.00921 0.00021 D12 3.11906 0.00023 0.00000 0.00729 0.00731 3.12637 D13 -3.09073 -0.00034 0.00000 -0.01219 -0.01223 -3.10296 D14 0.03733 -0.00037 0.00000 -0.01410 -0.01413 0.02320 D15 -3.13482 -0.00001 0.00000 -0.00740 -0.00740 3.14097 D16 -1.05430 -0.00004 0.00000 -0.00741 -0.00741 -1.06171 D17 1.06834 -0.00005 0.00000 -0.00767 -0.00767 1.06068 D18 -0.00530 0.00006 0.00000 0.00118 0.00119 -0.00411 D19 -3.13719 -0.00003 0.00000 -0.00128 -0.00128 -3.13847 D20 3.12848 0.00012 0.00000 0.00385 0.00385 3.13233 D21 -0.00341 0.00002 0.00000 0.00139 0.00139 -0.00203 D22 0.00728 -0.00010 0.00000 -0.00264 -0.00263 0.00465 D23 -3.13021 -0.00008 0.00000 -0.00257 -0.00257 -3.13278 D24 3.13918 -0.00001 0.00000 -0.00017 -0.00017 3.13901 D25 0.00169 0.00001 0.00000 -0.00011 -0.00011 0.00158 D26 -0.00016 -0.00006 0.00000 -0.00254 -0.00254 -0.00271 D27 -3.12790 -0.00003 0.00000 -0.00060 -0.00061 -3.12851 D28 3.13734 -0.00008 0.00000 -0.00260 -0.00260 3.13474 D29 0.00961 -0.00004 0.00000 -0.00066 -0.00067 0.00894 Item Value Threshold Converged? Maximum Force 0.000698 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 0.028826 0.001800 NO RMS Displacement 0.007619 0.001200 NO Predicted change in Energy=-2.069507D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097735 -0.604130 -0.221369 2 6 0 0.082935 -0.446811 1.155277 3 8 0 1.290155 -0.789193 1.734124 4 6 0 2.238550 0.272684 1.784660 5 6 0 -1.333439 -0.300273 -0.794430 6 6 0 -2.384739 0.160601 0.001477 7 6 0 -2.198018 0.312668 1.377292 8 6 0 -0.964969 0.011497 1.957733 9 1 0 -0.805093 0.112196 3.027372 10 1 0 -3.015293 0.663114 2.002297 11 1 0 -3.346473 0.393561 -0.447134 12 1 0 -1.476154 -0.428569 -1.864268 13 1 0 0.726424 -0.976434 -0.823079 14 1 0 3.134609 -0.132513 2.260921 15 1 0 2.492928 0.632915 0.778069 16 1 0 1.862555 1.118687 2.376837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397335 0.000000 3 O 2.405086 1.381908 0.000000 4 C 3.201746 2.358065 1.424636 0.000000 5 C 1.395598 2.414321 3.676394 4.442869 0.000000 6 C 2.421748 2.790988 4.172412 4.956521 1.396819 7 C 2.794176 2.414299 3.675428 4.455410 2.416519 8 C 2.424784 1.397170 2.403474 3.218805 2.794167 9 H 3.401146 2.146117 2.622033 3.291481 3.880135 10 H 3.881075 3.398292 4.551702 5.272823 3.402709 11 H 3.405973 3.877471 5.258812 6.015645 2.157388 12 H 2.151739 3.398345 4.553125 5.254090 1.086914 13 H 1.086234 2.146736 2.625289 3.262993 2.168191 14 H 4.102710 3.260974 2.027500 1.092672 5.415419 15 H 3.039850 2.667613 2.093584 1.098954 4.240835 16 H 3.682596 2.666467 2.093020 1.098985 4.720674 6 7 8 9 10 6 C 0.000000 7 C 1.396730 0.000000 8 C 2.421759 1.395717 0.000000 9 H 3.413746 2.168684 1.086198 0.000000 10 H 2.157174 1.086915 2.151841 2.497854 0.000000 11 H 1.086487 2.157318 3.406012 4.313927 2.486373 12 H 2.157233 3.402680 3.881065 4.966980 4.302447 13 H 3.413514 3.880177 3.401432 4.284464 4.967023 14 H 5.971114 5.423642 4.113296 4.021018 6.206545 15 H 4.961634 4.739894 3.706052 4.025848 5.642707 16 H 4.959816 4.258757 3.065357 2.924477 4.913373 11 12 13 14 15 11 H 0.000000 12 H 2.486415 0.000000 13 H 4.313550 2.497115 0.000000 14 H 7.043773 6.193866 4.002826 0.000000 15 H 5.971350 4.884907 2.876494 1.787871 0.000000 16 H 5.969472 5.614977 3.989962 1.788032 1.785890 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8039370 1.5479683 1.2562658 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9795446872 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.72D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.001363 -0.004081 -0.000865 Rot= 1.000000 -0.000140 -0.000179 0.000242 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766503352 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022308 0.000028430 -0.000005689 2 6 -0.000019773 -0.000084061 -0.000018808 3 8 -0.000006558 0.000079224 0.000034321 4 6 0.000004147 -0.000040939 -0.000005420 5 6 -0.000005026 0.000002092 0.000012020 6 6 -0.000007380 0.000004873 -0.000019419 7 6 0.000018662 -0.000001345 0.000013121 8 6 -0.000013370 0.000005774 -0.000001728 9 1 -0.000006641 -0.000001461 -0.000000716 10 1 0.000000521 0.000003558 0.000001400 11 1 0.000004947 0.000003600 -0.000002123 12 1 -0.000000685 0.000003826 -0.000003958 13 1 -0.000010176 0.000004347 -0.000003410 14 1 0.000003292 -0.000000899 -0.000000460 15 1 0.000004622 -0.000001737 0.000001841 16 1 0.000011109 -0.000005282 -0.000000974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084061 RMS 0.000020512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082074 RMS 0.000013206 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 26 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.06D-05 DEPred=-2.07D-05 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 4.16D-02 DXNew= 5.0454D-01 1.2483D-01 Trust test= 9.93D-01 RLast= 4.16D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00373 0.01690 0.02033 0.02103 0.02160 Eigenvalues --- 0.02213 0.02316 0.02459 0.02769 0.02867 Eigenvalues --- 0.10167 0.10623 0.12337 0.14132 0.15832 Eigenvalues --- 0.15847 0.15993 0.16852 0.18392 0.19490 Eigenvalues --- 0.21466 0.22180 0.22207 0.25118 0.26170 Eigenvalues --- 0.33227 0.33667 0.34770 0.34927 0.35170 Eigenvalues --- 0.35185 0.35288 0.35440 0.35603 0.39343 Eigenvalues --- 0.41392 0.42560 0.46369 0.46895 0.48368 Eigenvalues --- 0.505461000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.52445369D-08 EMin= 3.72582115D-03 Quartic linear search produced a step of -0.00552. Iteration 1 RMS(Cart)= 0.00029533 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64058 0.00000 0.00000 0.00000 0.00000 2.64058 R2 2.63730 0.00000 0.00000 0.00001 0.00001 2.63731 R3 2.05268 -0.00001 0.00000 -0.00001 -0.00001 2.05267 R4 2.61143 0.00001 0.00000 -0.00002 -0.00002 2.61141 R5 2.64027 0.00001 0.00000 0.00002 0.00002 2.64029 R6 2.69217 -0.00001 0.00000 -0.00006 -0.00006 2.69211 R7 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R8 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 R9 2.07678 -0.00001 0.00000 -0.00001 -0.00001 2.07677 R10 2.63961 -0.00001 0.00000 -0.00001 -0.00001 2.63959 R11 2.05397 0.00000 0.00000 0.00001 0.00001 2.05398 R12 2.63944 0.00001 0.00000 0.00002 0.00002 2.63946 R13 2.05316 0.00000 0.00000 -0.00001 -0.00001 2.05315 R14 2.63752 -0.00001 0.00000 -0.00003 -0.00003 2.63749 R15 2.05397 0.00000 0.00000 0.00000 0.00000 2.05397 R16 2.05262 0.00000 0.00000 0.00000 0.00000 2.05262 A1 2.08807 0.00000 0.00000 -0.00001 -0.00001 2.08806 A2 2.07856 0.00001 0.00001 0.00007 0.00008 2.07864 A3 2.11644 -0.00001 -0.00001 -0.00006 -0.00007 2.11637 A4 2.09178 0.00002 0.00002 0.00004 0.00006 2.09184 A5 2.10110 -0.00001 -0.00001 -0.00002 -0.00003 2.10108 A6 2.08967 -0.00001 -0.00002 -0.00002 -0.00004 2.08963 A7 1.99516 0.00008 0.00001 0.00030 0.00031 1.99547 A8 1.85978 0.00001 0.00000 0.00001 0.00001 1.85979 A9 1.94543 0.00000 0.00001 0.00000 0.00001 1.94544 A10 1.94458 0.00001 0.00000 0.00007 0.00006 1.94465 A11 1.90813 -0.00001 0.00000 -0.00003 -0.00003 1.90809 A12 1.90834 -0.00001 0.00000 -0.00004 -0.00004 1.90830 A13 1.89696 0.00000 0.00000 -0.00001 -0.00001 1.89694 A14 2.09934 0.00001 0.00000 0.00004 0.00004 2.09938 A15 2.08832 0.00000 0.00000 -0.00002 -0.00002 2.08830 A16 2.09552 0.00000 0.00000 -0.00002 -0.00002 2.09550 A17 2.09044 -0.00001 0.00000 -0.00004 -0.00004 2.09040 A18 2.09635 0.00000 0.00000 0.00000 0.00000 2.09635 A19 2.09637 0.00001 0.00000 0.00004 0.00004 2.09641 A20 2.09932 0.00000 0.00000 0.00001 0.00001 2.09933 A21 2.09555 0.00000 0.00000 0.00002 0.00002 2.09557 A22 2.08831 0.00000 0.00000 -0.00003 -0.00003 2.08828 A23 2.08809 0.00000 0.00000 0.00002 0.00003 2.08812 A24 2.07785 0.00000 -0.00001 0.00003 0.00002 2.07787 A25 2.11714 -0.00001 0.00000 -0.00005 -0.00005 2.11709 D1 3.10345 0.00001 -0.00006 -0.00001 -0.00007 3.10338 D2 0.00033 -0.00001 0.00006 -0.00008 -0.00002 0.00031 D3 -0.02215 0.00001 -0.00007 -0.00003 -0.00009 -0.02224 D4 -3.12527 -0.00001 0.00005 -0.00010 -0.00004 -3.12531 D5 0.00163 0.00000 -0.00003 0.00008 0.00005 0.00168 D6 -3.13483 0.00000 -0.00002 0.00003 0.00001 -3.13482 D7 3.12687 0.00000 -0.00003 0.00009 0.00007 3.12694 D8 -0.00959 0.00000 -0.00001 0.00004 0.00003 -0.00956 D9 1.57080 -0.00004 0.00000 0.00000 0.00000 1.57080 D10 -1.60902 -0.00003 -0.00012 0.00007 -0.00005 -1.60906 D11 0.00021 0.00001 -0.00005 0.00004 -0.00001 0.00020 D12 3.12637 0.00000 -0.00004 0.00000 -0.00004 3.12632 D13 -3.10296 -0.00001 0.00007 -0.00003 0.00004 -3.10292 D14 0.02320 -0.00001 0.00008 -0.00008 0.00000 0.02320 D15 3.14097 0.00000 0.00004 0.00056 0.00060 3.14157 D16 -1.06171 0.00000 0.00004 0.00053 0.00057 -1.06114 D17 1.06068 0.00000 0.00004 0.00056 0.00060 1.06128 D18 -0.00411 0.00000 -0.00001 -0.00004 -0.00004 -0.00415 D19 -3.13847 0.00000 0.00001 -0.00004 -0.00003 -3.13850 D20 3.13233 0.00000 -0.00002 0.00002 -0.00001 3.13232 D21 -0.00203 0.00000 -0.00001 0.00002 0.00001 -0.00202 D22 0.00465 0.00000 0.00001 0.00000 0.00001 0.00467 D23 -3.13278 0.00000 0.00001 0.00001 0.00002 -3.13276 D24 3.13901 0.00000 0.00000 0.00000 0.00000 3.13901 D25 0.00158 0.00000 0.00000 0.00001 0.00001 0.00158 D26 -0.00271 0.00000 0.00001 0.00000 0.00001 -0.00270 D27 -3.12851 0.00000 0.00000 0.00005 0.00005 -3.12846 D28 3.13474 0.00000 0.00001 -0.00001 0.00000 3.13475 D29 0.00894 0.00000 0.00000 0.00004 0.00004 0.00898 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001182 0.001800 YES RMS Displacement 0.000295 0.001200 YES Predicted change in Energy=-1.831561D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3973 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3956 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0862 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3819 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3972 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4246 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0927 -DE/DX = 0.0 ! ! R8 R(4,15) 1.099 -DE/DX = 0.0 ! ! R9 R(4,16) 1.099 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3968 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0869 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3967 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0865 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3957 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0862 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.6375 -DE/DX = 0.0 ! ! A2 A(2,1,13) 119.093 -DE/DX = 0.0 ! ! A3 A(5,1,13) 121.2631 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.85 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.3843 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.7292 -DE/DX = 0.0 ! ! A7 A(2,3,4) 114.3144 -DE/DX = 0.0001 ! ! A8 A(3,4,14) 106.5577 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.4648 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.4163 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.3276 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.3398 -DE/DX = 0.0 ! ! A13 A(15,4,16) 108.6876 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.2832 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.6519 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0642 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.7735 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.1121 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.1131 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.282 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0661 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.6514 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.639 -DE/DX = 0.0 ! ! A24 A(2,8,9) 119.0521 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.3029 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 177.8145 -DE/DX = 0.0 ! ! D2 D(5,1,2,8) 0.019 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) -1.2689 -DE/DX = 0.0 ! ! D4 D(13,1,2,8) -179.0645 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 0.0933 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) -179.6127 -DE/DX = 0.0 ! ! D7 D(13,1,5,6) 179.1564 -DE/DX = 0.0 ! ! D8 D(13,1,5,12) -0.5497 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 90.0001 -DE/DX = 0.0 ! ! D10 D(8,2,3,4) -92.1898 -DE/DX = 0.0 ! ! D11 D(1,2,8,7) 0.0118 -DE/DX = 0.0 ! ! D12 D(1,2,8,9) 179.1276 -DE/DX = 0.0 ! ! D13 D(3,2,8,7) -177.7864 -DE/DX = 0.0 ! ! D14 D(3,2,8,9) 1.3293 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) 179.9642 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -60.8317 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 60.7724 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) -0.2356 -DE/DX = 0.0 ! ! D19 D(1,5,6,11) -179.8209 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.4693 -DE/DX = 0.0 ! ! D21 D(12,5,6,11) -0.1161 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.2666 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) -179.495 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) 179.852 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.0903 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) -0.1551 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) -179.2504 -DE/DX = 0.0 ! ! D28 D(10,7,8,2) 179.6076 -DE/DX = 0.0 ! ! D29 D(10,7,8,9) 0.5122 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01635252 RMS(Int)= 0.00480941 Iteration 2 RMS(Cart)= 0.00017575 RMS(Int)= 0.00480732 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00480732 Iteration 1 RMS(Cart)= 0.00670842 RMS(Int)= 0.00197001 Iteration 2 RMS(Cart)= 0.00275017 RMS(Int)= 0.00219530 Iteration 3 RMS(Cart)= 0.00112698 RMS(Int)= 0.00239709 Iteration 4 RMS(Cart)= 0.00046177 RMS(Int)= 0.00249335 Iteration 5 RMS(Cart)= 0.00018920 RMS(Int)= 0.00253474 Iteration 6 RMS(Cart)= 0.00007752 RMS(Int)= 0.00255201 Iteration 7 RMS(Cart)= 0.00003176 RMS(Int)= 0.00255914 Iteration 8 RMS(Cart)= 0.00001301 RMS(Int)= 0.00256207 Iteration 9 RMS(Cart)= 0.00000533 RMS(Int)= 0.00256327 Iteration 10 RMS(Cart)= 0.00000218 RMS(Int)= 0.00256376 Iteration 11 RMS(Cart)= 0.00000089 RMS(Int)= 0.00256396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105581 -0.614840 -0.237864 2 6 0 0.091910 -0.441057 1.134607 3 8 0 1.299984 -0.793127 1.705792 4 6 0 2.236045 0.276263 1.805172 5 6 0 -1.346323 -0.312631 -0.800848 6 6 0 -2.387809 0.159061 0.001413 7 6 0 -2.186714 0.321508 1.373925 8 6 0 -0.948544 0.022005 1.944203 9 1 0 -0.778544 0.128767 3.011694 10 1 0 -2.997099 0.677762 2.004602 11 1 0 -3.353650 0.390211 -0.439237 12 1 0 -1.500938 -0.451727 -1.867693 13 1 0 0.710236 -0.997407 -0.844484 14 1 0 3.134334 -0.138340 2.268993 15 1 0 2.491209 0.680679 0.815631 16 1 0 1.847726 1.092875 2.429875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397455 0.000000 3 O 2.405244 1.381900 0.000000 4 C 3.232843 2.358288 1.424669 0.000000 5 C 1.395608 2.414745 3.676555 4.468948 0.000000 6 C 2.421723 2.791644 4.172696 4.964606 1.396714 7 C 2.793873 2.414727 3.675543 4.443965 2.416201 8 C 2.424371 1.397289 2.403572 3.197747 2.793835 9 H 3.400802 2.146123 2.622126 3.250415 3.879779 10 H 3.880767 3.398621 4.551673 5.252312 3.402425 11 H 3.405970 3.878127 5.259063 6.024537 2.157339 12 H 2.151737 3.398689 4.553187 5.290081 1.086928 13 H 1.086233 2.146778 2.625537 3.312252 2.168007 14 H 4.124128 3.261107 2.027507 1.092680 5.434205 15 H 3.087319 2.667710 2.093683 1.099024 4.280925 16 H 3.721361 2.667125 2.093161 1.099045 4.755519 6 7 8 9 10 6 C 0.000000 7 C 1.396645 0.000000 8 C 2.421715 1.395703 0.000000 9 H 3.413568 2.168498 1.086202 0.000000 10 H 2.157093 1.086920 2.151801 2.497523 0.000000 11 H 1.086485 2.157316 3.406009 4.313751 2.486396 12 H 2.157119 3.402391 3.880736 4.966613 4.302199 13 H 3.413333 3.879845 3.401107 4.284255 4.966671 14 H 5.976993 5.415364 4.098914 3.991687 6.191155 15 H 4.973918 4.724793 3.679596 3.977258 5.615620 16 H 4.970835 4.241079 3.033441 2.857501 4.881138 11 12 13 14 15 11 H 0.000000 12 H 2.486340 0.000000 13 H 4.313337 2.496800 0.000000 14 H 7.050377 6.220622 4.038316 0.000000 15 H 5.985101 4.941640 2.956995 1.787922 0.000000 16 H 5.981626 5.662900 4.047789 1.788053 1.785990 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8143568 1.5453286 1.2539043 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9086033268 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.71D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.001436 -0.001532 -0.014045 Rot= 1.000000 0.000325 -0.000752 0.000155 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766486377 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000627170 0.000423348 0.000037716 2 6 -0.001045272 -0.001788581 0.000419289 3 8 0.000410824 0.000512156 -0.000709488 4 6 -0.000038757 0.000067554 0.000156811 5 6 -0.000077414 0.000012424 0.000041878 6 6 -0.000036832 -0.000082329 -0.000094304 7 6 0.000127622 0.000189778 0.000180737 8 6 0.000004485 0.000661012 -0.000167721 9 1 -0.000092778 -0.000011072 0.000047739 10 1 -0.000009208 -0.000020819 0.000007824 11 1 0.000003729 0.000014753 0.000003306 12 1 0.000025615 -0.000003584 0.000011252 13 1 0.000047347 0.000069863 0.000064324 14 1 -0.000015557 0.000026308 0.000040035 15 1 -0.000046673 -0.000074120 0.000002434 16 1 0.000115698 0.000003309 -0.000041832 ------------------------------------------------------------------- Cartesian Forces: Max 0.001788581 RMS 0.000371673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000682272 RMS 0.000169069 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 27 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00373 0.01690 0.02033 0.02103 0.02160 Eigenvalues --- 0.02213 0.02315 0.02459 0.02769 0.02867 Eigenvalues --- 0.10167 0.10623 0.12338 0.14132 0.15832 Eigenvalues --- 0.15847 0.15993 0.16851 0.18390 0.19488 Eigenvalues --- 0.21458 0.22174 0.22200 0.25106 0.26171 Eigenvalues --- 0.33227 0.33667 0.34770 0.34927 0.35170 Eigenvalues --- 0.35185 0.35288 0.35440 0.35604 0.39343 Eigenvalues --- 0.41390 0.42558 0.46369 0.46895 0.48367 Eigenvalues --- 0.505461000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.90057476D-05 EMin= 3.72578176D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00671637 RMS(Int)= 0.00002822 Iteration 2 RMS(Cart)= 0.00003911 RMS(Int)= 0.00001593 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001593 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64081 -0.00033 0.00000 -0.00068 -0.00068 2.64013 R2 2.63732 0.00006 0.00000 0.00023 0.00023 2.63755 R3 2.05268 -0.00002 0.00000 -0.00013 -0.00013 2.05256 R4 2.61141 0.00000 0.00000 0.00001 0.00001 2.61142 R5 2.64049 0.00018 0.00000 0.00023 0.00024 2.64073 R6 2.69223 0.00005 0.00000 -0.00006 -0.00006 2.69218 R7 2.06487 -0.00001 0.00000 -0.00001 -0.00001 2.06485 R8 2.07685 -0.00004 0.00000 -0.00008 -0.00008 2.07678 R9 2.07689 -0.00006 0.00000 -0.00022 -0.00022 2.07667 R10 2.63941 0.00005 0.00000 -0.00001 -0.00001 2.63940 R11 2.05400 -0.00001 0.00000 -0.00003 -0.00003 2.05396 R12 2.63928 0.00013 0.00000 0.00038 0.00037 2.63965 R13 2.05316 0.00000 0.00000 0.00000 0.00000 2.05316 R14 2.63750 -0.00013 0.00000 -0.00024 -0.00024 2.63726 R15 2.05398 0.00000 0.00000 -0.00001 -0.00001 2.05397 R16 2.05262 0.00003 0.00000 0.00011 0.00011 2.05274 A1 2.08851 -0.00010 0.00000 -0.00039 -0.00039 2.08813 A2 2.07846 -0.00003 0.00000 -0.00081 -0.00081 2.07765 A3 2.11612 0.00013 0.00000 0.00119 0.00119 2.11730 A4 2.09186 -0.00068 0.00000 -0.00317 -0.00324 2.08862 A5 2.10021 0.00018 0.00000 0.00093 0.00088 2.10109 A6 2.08967 0.00053 0.00000 0.00328 0.00321 2.09288 A7 1.99543 0.00013 0.00000 -0.00022 -0.00022 1.99521 A8 1.85975 0.00002 0.00000 0.00000 0.00000 1.85975 A9 1.94545 -0.00015 0.00000 -0.00117 -0.00117 1.94428 A10 1.94468 0.00018 0.00000 0.00111 0.00111 1.94579 A11 1.90811 0.00003 0.00000 0.00042 0.00042 1.90853 A12 1.90829 -0.00007 0.00000 -0.00038 -0.00038 1.90790 A13 1.89695 -0.00001 0.00000 0.00001 0.00001 1.89696 A14 2.09942 0.00003 0.00000 -0.00009 -0.00009 2.09933 A15 2.08828 -0.00004 0.00000 0.00001 0.00001 2.08829 A16 2.09546 0.00001 0.00000 0.00009 0.00009 2.09556 A17 2.09022 0.00001 0.00000 0.00021 0.00020 2.09042 A18 2.09643 0.00000 0.00000 -0.00001 -0.00001 2.09642 A19 2.09649 -0.00001 0.00000 -0.00018 -0.00017 2.09632 A20 2.09938 -0.00007 0.00000 -0.00002 -0.00002 2.09936 A21 2.09554 0.00004 0.00000 -0.00002 -0.00002 2.09552 A22 2.08826 0.00003 0.00000 0.00004 0.00004 2.08829 A23 2.08857 -0.00005 0.00000 -0.00054 -0.00053 2.08804 A24 2.07768 0.00012 0.00000 0.00113 0.00112 2.07881 A25 2.11684 -0.00006 0.00000 -0.00061 -0.00062 2.11622 D1 3.09314 0.00031 0.00000 0.01052 0.01049 3.10363 D2 0.00938 -0.00027 0.00000 -0.01043 -0.01043 -0.00105 D3 -0.03370 0.00032 0.00000 0.01124 0.01122 -0.02248 D4 -3.11746 -0.00026 0.00000 -0.00971 -0.00970 -3.12716 D5 -0.00193 0.00013 0.00000 0.00541 0.00540 0.00346 D6 -3.13725 0.00007 0.00000 0.00269 0.00269 -3.13456 D7 3.12458 0.00012 0.00000 0.00465 0.00464 3.12922 D8 -0.01073 0.00006 0.00000 0.00194 0.00193 -0.00880 D9 1.63363 -0.00027 0.00000 0.00000 0.00000 1.63363 D10 -1.56545 0.00030 0.00000 0.02075 0.02075 -1.54470 D11 -0.00887 0.00023 0.00000 0.00893 0.00893 0.00006 D12 3.11848 0.00020 0.00000 0.00699 0.00700 3.12548 D13 -3.09271 -0.00031 0.00000 -0.01179 -0.01182 -3.10453 D14 0.03464 -0.00034 0.00000 -0.01372 -0.01375 0.02089 D15 3.14157 -0.00001 0.00000 -0.00679 -0.00679 3.13478 D16 -1.06115 -0.00005 0.00000 -0.00693 -0.00693 -1.06808 D17 1.06131 -0.00004 0.00000 -0.00695 -0.00695 1.05436 D18 -0.00596 0.00005 0.00000 0.00108 0.00108 -0.00488 D19 -3.13790 -0.00003 0.00000 -0.00140 -0.00140 -3.13930 D20 3.12933 0.00011 0.00000 0.00380 0.00380 3.13313 D21 -0.00261 0.00002 0.00000 0.00132 0.00132 -0.00129 D22 0.00647 -0.00009 0.00000 -0.00260 -0.00259 0.00388 D23 -3.12977 -0.00007 0.00000 -0.00253 -0.00253 -3.13230 D24 3.13842 -0.00001 0.00000 -0.00011 -0.00011 3.13831 D25 0.00217 0.00001 0.00000 -0.00004 -0.00005 0.00213 D26 0.00091 -0.00005 0.00000 -0.00239 -0.00239 -0.00148 D27 -3.12611 -0.00002 0.00000 -0.00042 -0.00043 -3.12655 D28 3.13718 -0.00007 0.00000 -0.00246 -0.00245 3.13472 D29 0.01015 -0.00004 0.00000 -0.00049 -0.00050 0.00965 Item Value Threshold Converged? Maximum Force 0.000682 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.024182 0.001800 NO RMS Displacement 0.006713 0.001200 NO Predicted change in Energy=-1.953523D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105206 -0.620272 -0.237853 2 6 0 0.090807 -0.453146 1.135291 3 8 0 1.303736 -0.798664 1.700167 4 6 0 2.230416 0.278376 1.804317 5 6 0 -1.345302 -0.314081 -0.800413 6 6 0 -2.384891 0.160918 0.002347 7 6 0 -2.182461 0.324020 1.374785 8 6 0 -0.945734 0.018919 1.944922 9 1 0 -0.775295 0.126695 3.012301 10 1 0 -2.990824 0.685108 2.005303 11 1 0 -3.349792 0.396407 -0.438065 12 1 0 -1.499993 -0.450279 -1.867604 13 1 0 0.711191 -1.001444 -0.844452 14 1 0 3.131309 -0.129818 2.268752 15 1 0 2.483351 0.686725 0.815864 16 1 0 1.834930 1.090537 2.430119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397096 0.000000 3 O 2.402679 1.381906 0.000000 4 C 3.230040 2.358102 1.424639 0.000000 5 C 1.395731 2.414270 3.674933 4.463338 0.000000 6 C 2.421760 2.791007 4.172453 4.956002 1.396708 7 C 2.794151 2.414352 3.676937 4.433967 2.416505 8 C 2.424781 1.397414 2.405923 3.189831 2.794174 9 H 3.401541 2.146978 2.626853 3.242920 3.880204 10 H 3.881051 3.398381 4.553892 5.240913 3.402670 11 H 3.406033 3.877488 5.258855 6.015059 2.157329 12 H 2.151840 3.398239 4.550963 5.284874 1.086911 13 H 1.086166 2.145900 2.620557 3.310885 2.168772 14 H 4.122942 3.260970 2.027478 1.092672 5.430818 15 H 3.085318 2.669383 2.092813 1.098984 4.274640 16 H 3.716056 2.664864 2.093819 1.098928 4.745858 6 7 8 9 10 6 C 0.000000 7 C 1.396842 0.000000 8 C 2.421762 1.395577 0.000000 9 H 3.413472 2.168066 1.086261 0.000000 10 H 2.157258 1.086916 2.151707 2.496885 0.000000 11 H 1.086486 2.157389 3.405968 4.313445 2.486414 12 H 2.157157 3.402703 3.881070 4.967047 4.302452 13 H 3.413778 3.880089 3.401051 4.284493 4.966938 14 H 5.970728 5.407523 4.092588 3.985000 6.181749 15 H 4.963675 4.713147 3.671425 3.969477 5.601907 16 H 4.956325 4.223826 3.019251 2.842745 4.861351 11 12 13 14 15 11 H 0.000000 12 H 2.486406 0.000000 13 H 4.314014 2.497991 0.000000 14 H 7.043327 6.217805 4.038409 0.000000 15 H 5.973457 4.935667 2.957552 1.788149 0.000000 16 H 5.965705 5.653870 4.044995 1.787710 1.785871 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8034714 1.5482017 1.2563367 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9846864299 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.72D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.001092 -0.003712 -0.000993 Rot= 1.000000 -0.000092 -0.000184 0.000194 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766505743 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020089 -0.000065146 0.000004029 2 6 0.000026382 0.000073524 0.000014103 3 8 0.000017207 0.000004826 -0.000089374 4 6 -0.000029633 -0.000020606 0.000085094 5 6 -0.000001980 0.000001256 0.000007615 6 6 -0.000008723 0.000004780 -0.000019400 7 6 0.000016973 -0.000004590 0.000010053 8 6 -0.000004130 0.000000725 -0.000001392 9 1 -0.000012451 -0.000000456 -0.000000670 10 1 -0.000000844 0.000005185 0.000000172 11 1 0.000003924 0.000004176 0.000000428 12 1 -0.000000290 0.000003767 -0.000003921 13 1 -0.000008488 0.000003378 -0.000000508 14 1 0.000004166 -0.000001056 -0.000000924 15 1 0.000005692 -0.000002852 -0.000001138 16 1 0.000012284 -0.000006913 -0.000004168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089374 RMS 0.000024745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093008 RMS 0.000018395 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 27 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.94D-05 DEPred=-1.95D-05 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 4.01D-02 DXNew= 5.0454D-01 1.2020D-01 Trust test= 9.91D-01 RLast= 4.01D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00373 0.01690 0.02033 0.02101 0.02160 Eigenvalues --- 0.02212 0.02332 0.02469 0.02769 0.02871 Eigenvalues --- 0.10167 0.10622 0.12332 0.14139 0.15827 Eigenvalues --- 0.15846 0.15992 0.16851 0.18350 0.19491 Eigenvalues --- 0.21475 0.22179 0.22214 0.25063 0.26188 Eigenvalues --- 0.33216 0.33666 0.34754 0.34930 0.35171 Eigenvalues --- 0.35185 0.35288 0.35444 0.35599 0.39336 Eigenvalues --- 0.41394 0.42560 0.46376 0.46908 0.48365 Eigenvalues --- 0.505621000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.19362076D-08 EMin= 3.72909037D-03 Quartic linear search produced a step of -0.00756. Iteration 1 RMS(Cart)= 0.00029434 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64013 0.00001 0.00001 0.00002 0.00002 2.64015 R2 2.63755 0.00000 0.00000 0.00000 0.00000 2.63755 R3 2.05256 -0.00001 0.00000 -0.00002 -0.00001 2.05254 R4 2.61142 0.00000 0.00000 -0.00004 -0.00004 2.61138 R5 2.64073 0.00001 0.00000 0.00002 0.00001 2.64074 R6 2.69218 -0.00001 0.00000 -0.00006 -0.00006 2.69212 R7 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R8 2.07678 0.00000 0.00000 0.00001 0.00001 2.07679 R9 2.07667 -0.00001 0.00000 -0.00002 -0.00002 2.07665 R10 2.63940 -0.00001 0.00000 -0.00001 -0.00001 2.63939 R11 2.05396 0.00000 0.00000 0.00001 0.00001 2.05397 R12 2.63965 0.00001 0.00000 0.00001 0.00001 2.63966 R13 2.05316 0.00000 0.00000 -0.00001 -0.00001 2.05315 R14 2.63726 -0.00001 0.00000 -0.00002 -0.00001 2.63725 R15 2.05397 0.00000 0.00000 0.00001 0.00001 2.05398 R16 2.05274 0.00000 0.00000 0.00000 -0.00001 2.05273 A1 2.08813 0.00000 0.00000 0.00002 0.00002 2.08814 A2 2.07765 0.00000 0.00001 0.00003 0.00004 2.07769 A3 2.11730 -0.00001 -0.00001 -0.00005 -0.00006 2.11725 A4 2.08862 0.00000 0.00002 -0.00002 0.00001 2.08863 A5 2.10109 -0.00001 -0.00001 -0.00004 -0.00004 2.10105 A6 2.09288 0.00000 -0.00002 0.00005 0.00003 2.09291 A7 1.99521 0.00009 0.00000 0.00035 0.00036 1.99557 A8 1.85975 0.00001 0.00000 0.00000 0.00000 1.85975 A9 1.94428 0.00000 0.00001 -0.00001 0.00000 1.94428 A10 1.94579 0.00001 -0.00001 0.00010 0.00009 1.94588 A11 1.90853 -0.00001 0.00000 -0.00005 -0.00005 1.90848 A12 1.90790 -0.00001 0.00000 -0.00004 -0.00003 1.90787 A13 1.89696 0.00000 0.00000 -0.00001 -0.00001 1.89695 A14 2.09933 0.00000 0.00000 0.00002 0.00002 2.09935 A15 2.08829 0.00000 0.00000 -0.00001 -0.00001 2.08828 A16 2.09556 0.00000 0.00000 0.00000 -0.00001 2.09555 A17 2.09042 -0.00001 0.00000 -0.00004 -0.00004 2.09038 A18 2.09642 0.00000 0.00000 0.00002 0.00002 2.09644 A19 2.09632 0.00000 0.00000 0.00002 0.00002 2.09634 A20 2.09936 0.00001 0.00000 0.00003 0.00003 2.09939 A21 2.09552 0.00000 0.00000 0.00000 0.00000 2.09552 A22 2.08829 0.00000 0.00000 -0.00003 -0.00003 2.08826 A23 2.08804 0.00000 0.00000 0.00001 0.00001 2.08805 A24 2.07881 0.00001 -0.00001 0.00008 0.00007 2.07887 A25 2.11622 -0.00001 0.00000 -0.00009 -0.00008 2.11614 D1 3.10363 -0.00002 -0.00008 -0.00007 -0.00015 3.10349 D2 -0.00105 0.00001 0.00008 -0.00003 0.00005 -0.00100 D3 -0.02248 -0.00002 -0.00008 -0.00010 -0.00018 -0.02266 D4 -3.12716 0.00001 0.00007 -0.00006 0.00001 -3.12715 D5 0.00346 0.00000 -0.00004 0.00004 -0.00001 0.00346 D6 -3.13456 0.00000 -0.00002 0.00000 -0.00002 -3.13458 D7 3.12922 0.00000 -0.00004 0.00007 0.00003 3.12925 D8 -0.00880 0.00000 -0.00001 0.00003 0.00002 -0.00879 D9 1.63363 0.00009 0.00000 0.00000 0.00000 1.63363 D10 -1.54470 0.00006 -0.00016 -0.00004 -0.00020 -1.54490 D11 0.00006 -0.00001 -0.00007 0.00001 -0.00006 0.00000 D12 3.12548 -0.00001 -0.00005 -0.00006 -0.00012 3.12537 D13 -3.10453 0.00002 0.00009 0.00005 0.00014 -3.10439 D14 0.02089 0.00002 0.00010 -0.00002 0.00008 0.02097 D15 3.13478 0.00000 0.00005 0.00017 0.00022 3.13500 D16 -1.06808 0.00000 0.00005 0.00011 0.00016 -1.06792 D17 1.05436 0.00000 0.00005 0.00016 0.00021 1.05457 D18 -0.00488 0.00000 -0.00001 -0.00002 -0.00003 -0.00490 D19 -3.13930 0.00000 0.00001 -0.00003 -0.00002 -3.13932 D20 3.13313 0.00000 -0.00003 0.00002 -0.00001 3.13312 D21 -0.00129 0.00000 -0.00001 0.00001 0.00000 -0.00130 D22 0.00388 0.00000 0.00002 0.00000 0.00002 0.00390 D23 -3.13230 0.00000 0.00002 -0.00001 0.00001 -3.13229 D24 3.13831 0.00000 0.00000 0.00000 0.00001 3.13831 D25 0.00213 0.00000 0.00000 0.00000 0.00000 0.00212 D26 -0.00148 0.00001 0.00002 0.00001 0.00003 -0.00146 D27 -3.12655 0.00001 0.00000 0.00008 0.00008 -3.12647 D28 3.13472 0.00000 0.00002 0.00001 0.00003 3.13475 D29 0.00965 0.00000 0.00000 0.00009 0.00009 0.00974 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001305 0.001800 YES RMS Displacement 0.000294 0.001200 YES Predicted change in Energy=-2.204165D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3971 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3957 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0862 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3819 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3974 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4246 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0927 -DE/DX = 0.0 ! ! R8 R(4,15) 1.099 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0989 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3967 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0869 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3968 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0865 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3956 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0863 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.6408 -DE/DX = 0.0 ! ! A2 A(2,1,13) 119.0405 -DE/DX = 0.0 ! ! A3 A(5,1,13) 121.3126 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6693 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.3836 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.9133 -DE/DX = 0.0 ! ! A7 A(2,3,4) 114.3171 -DE/DX = 0.0001 ! ! A8 A(3,4,14) 106.5558 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.3992 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.4855 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.3505 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.3149 -DE/DX = 0.0 ! ! A13 A(15,4,16) 108.6879 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.2826 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.6504 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0667 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.7723 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.116 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.1104 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.2843 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0645 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.6505 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.6359 -DE/DX = 0.0 ! ! A24 A(2,8,9) 119.1068 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.2507 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 177.8252 -DE/DX = 0.0 ! ! D2 D(5,1,2,8) -0.06 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) -1.2881 -DE/DX = 0.0 ! ! D4 D(13,1,2,8) -179.1733 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 0.1984 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) -179.5971 -DE/DX = 0.0 ! ! D7 D(13,1,5,6) 179.291 -DE/DX = 0.0 ! ! D8 D(13,1,5,12) -0.5045 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 93.6 -DE/DX = 0.0001 ! ! D10 D(8,2,3,4) -88.5047 -DE/DX = 0.0001 ! ! D11 D(1,2,8,7) 0.0034 -DE/DX = 0.0 ! ! D12 D(1,2,8,9) 179.077 -DE/DX = 0.0 ! ! D13 D(3,2,8,7) -177.8766 -DE/DX = 0.0 ! ! D14 D(3,2,8,9) 1.197 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) 179.6095 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -61.1965 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 60.4104 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) -0.2795 -DE/DX = 0.0 ! ! D19 D(1,5,6,11) -179.8688 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.5152 -DE/DX = 0.0 ! ! D21 D(12,5,6,11) -0.0741 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.2223 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) -179.4675 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) 179.8117 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.1219 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) -0.0849 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) -179.138 -DE/DX = 0.0 ! ! D28 D(10,7,8,2) 179.6063 -DE/DX = 0.0 ! ! D29 D(10,7,8,9) 0.5531 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01638876 RMS(Int)= 0.00480943 Iteration 2 RMS(Cart)= 0.00017489 RMS(Int)= 0.00480734 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00480734 Iteration 1 RMS(Cart)= 0.00672110 RMS(Int)= 0.00196999 Iteration 2 RMS(Cart)= 0.00275501 RMS(Int)= 0.00219527 Iteration 3 RMS(Cart)= 0.00112891 RMS(Int)= 0.00239707 Iteration 4 RMS(Cart)= 0.00046255 RMS(Int)= 0.00249332 Iteration 5 RMS(Cart)= 0.00018951 RMS(Int)= 0.00253472 Iteration 6 RMS(Cart)= 0.00007765 RMS(Int)= 0.00255199 Iteration 7 RMS(Cart)= 0.00003181 RMS(Int)= 0.00255911 Iteration 8 RMS(Cart)= 0.00001303 RMS(Int)= 0.00256204 Iteration 9 RMS(Cart)= 0.00000534 RMS(Int)= 0.00256324 Iteration 10 RMS(Cart)= 0.00000219 RMS(Int)= 0.00256373 Iteration 11 RMS(Cart)= 0.00000090 RMS(Int)= 0.00256394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.112947 -0.630136 -0.254225 2 6 0 0.100015 -0.446209 1.114371 3 8 0 1.313901 -0.800744 1.671503 4 6 0 2.227864 0.281312 1.824876 5 6 0 -1.358235 -0.326392 -0.806561 6 6 0 -2.388090 0.158928 0.002376 7 6 0 -2.171193 0.332733 1.371197 8 6 0 -0.929173 0.030116 1.931051 9 1 0 -0.748596 0.144205 2.996107 10 1 0 -2.972738 0.699264 2.007264 11 1 0 -3.357236 0.391988 -0.429930 12 1 0 -1.524891 -0.473641 -1.870491 13 1 0 0.695192 -1.021190 -0.865569 14 1 0 3.130924 -0.135686 2.277141 15 1 0 2.481260 0.732700 0.855356 16 1 0 1.820185 1.062751 2.481315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397224 0.000000 3 O 2.402797 1.381887 0.000000 4 C 3.260797 2.358357 1.424674 0.000000 5 C 1.395735 2.414711 3.675068 4.489307 0.000000 6 C 2.421722 2.791664 4.172732 4.964223 1.396608 7 C 2.793830 2.414766 3.677069 4.422688 2.416191 8 C 2.424374 1.397526 2.406050 3.168795 2.793871 9 H 3.401221 2.147011 2.627051 3.201545 3.879872 10 H 3.880727 3.398702 4.553904 5.220557 3.402382 11 H 3.406026 3.878146 5.259101 6.024096 2.157296 12 H 2.151835 3.398599 4.550984 5.320607 1.086924 13 H 1.086165 2.145927 2.620712 3.359181 2.168591 14 H 4.144272 3.261114 2.027479 1.092679 5.449599 15 H 3.133433 2.669690 2.092911 1.099059 4.315712 16 H 3.753138 2.665423 2.093975 1.098982 4.779352 6 7 8 9 10 6 C 0.000000 7 C 1.396755 0.000000 8 C 2.421739 1.395574 0.000000 9 H 3.413295 2.167869 1.086263 0.000000 10 H 2.157163 1.086923 2.151680 2.496540 0.000000 11 H 1.086485 2.157375 3.405975 4.313250 2.486397 12 H 2.157055 3.402424 3.880770 4.966704 4.302203 13 H 3.413595 3.879741 3.400719 4.284298 4.966573 14 H 5.976693 5.399314 4.078193 3.955492 6.166414 15 H 4.976681 4.698019 3.644421 3.919325 5.574416 16 H 4.967053 4.206707 2.987992 2.776215 4.830006 11 12 13 14 15 11 H 0.000000 12 H 2.486367 0.000000 13 H 4.313817 2.497688 0.000000 14 H 7.050027 6.244492 4.073517 0.000000 15 H 5.987994 4.993470 3.037722 1.788192 0.000000 16 H 5.977537 5.699846 4.100007 1.787728 1.785973 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8151024 1.5458898 1.2536234 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9194287637 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.71D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.001469 -0.000772 -0.014182 Rot= 1.000000 0.000326 -0.000770 0.000087 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766502529 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000573054 0.000318480 0.000036890 2 6 -0.000964737 -0.001660155 0.000478342 3 8 0.000387115 0.000509053 -0.000855794 4 6 -0.000054871 0.000068917 0.000240084 5 6 -0.000067340 0.000008734 0.000060470 6 6 -0.000056883 -0.000079855 -0.000100377 7 6 0.000148305 0.000174416 0.000173893 8 6 -0.000003044 0.000651916 -0.000172037 9 1 -0.000116477 -0.000003692 0.000047967 10 1 -0.000007033 -0.000018986 0.000009386 11 1 0.000005345 0.000017555 0.000003774 12 1 0.000028582 -0.000003097 0.000011394 13 1 0.000046110 0.000074356 0.000055342 14 1 -0.000019881 0.000023790 0.000039290 15 1 -0.000039520 -0.000078967 0.000016896 16 1 0.000141275 -0.000002464 -0.000045521 ------------------------------------------------------------------- Cartesian Forces: Max 0.001660155 RMS 0.000358813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000696480 RMS 0.000168741 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 28 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00373 0.01690 0.02033 0.02101 0.02160 Eigenvalues --- 0.02212 0.02332 0.02469 0.02769 0.02871 Eigenvalues --- 0.10167 0.10621 0.12332 0.14139 0.15827 Eigenvalues --- 0.15846 0.15992 0.16850 0.18348 0.19489 Eigenvalues --- 0.21468 0.22175 0.22204 0.25051 0.26189 Eigenvalues --- 0.33216 0.33666 0.34754 0.34930 0.35171 Eigenvalues --- 0.35185 0.35288 0.35444 0.35599 0.39336 Eigenvalues --- 0.41392 0.42558 0.46375 0.46908 0.48364 Eigenvalues --- 0.505621000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.66787966D-05 EMin= 3.72904798D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00565833 RMS(Int)= 0.00002450 Iteration 2 RMS(Cart)= 0.00003339 RMS(Int)= 0.00001475 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001475 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64037 -0.00031 0.00000 -0.00061 -0.00061 2.63977 R2 2.63756 0.00004 0.00000 0.00019 0.00019 2.63775 R3 2.05255 -0.00002 0.00000 -0.00013 -0.00013 2.05243 R4 2.61139 -0.00002 0.00000 -0.00018 -0.00018 2.61121 R5 2.64094 0.00020 0.00000 0.00029 0.00030 2.64124 R6 2.69224 0.00007 0.00000 -0.00011 -0.00011 2.69213 R7 2.06486 -0.00001 0.00000 -0.00003 -0.00003 2.06483 R8 2.07692 -0.00005 0.00000 -0.00013 -0.00013 2.07679 R9 2.07677 -0.00008 0.00000 -0.00028 -0.00028 2.07649 R10 2.63921 0.00005 0.00000 -0.00002 -0.00002 2.63918 R11 2.05399 -0.00002 0.00000 -0.00003 -0.00003 2.05396 R12 2.63948 0.00012 0.00000 0.00035 0.00035 2.63983 R13 2.05316 0.00000 0.00000 -0.00001 -0.00001 2.05315 R14 2.63725 -0.00013 0.00000 -0.00026 -0.00025 2.63700 R15 2.05399 0.00000 0.00000 0.00000 0.00000 2.05398 R16 2.05274 0.00003 0.00000 0.00010 0.00010 2.05284 A1 2.08859 -0.00009 0.00000 -0.00032 -0.00031 2.08828 A2 2.07751 -0.00003 0.00000 -0.00071 -0.00071 2.07679 A3 2.11700 0.00012 0.00000 0.00102 0.00102 2.11802 A4 2.08866 -0.00070 0.00000 -0.00323 -0.00330 2.08536 A5 2.10020 0.00016 0.00000 0.00076 0.00071 2.10092 A6 2.09295 0.00057 0.00000 0.00344 0.00338 2.09633 A7 1.99553 0.00030 0.00000 0.00084 0.00084 1.99636 A8 1.85970 0.00000 0.00000 -0.00014 -0.00014 1.85956 A9 1.94430 -0.00014 0.00000 -0.00106 -0.00106 1.94323 A10 1.94591 0.00021 0.00000 0.00136 0.00136 1.94727 A11 1.90849 0.00002 0.00000 0.00034 0.00034 1.90883 A12 1.90786 -0.00009 0.00000 -0.00053 -0.00053 1.90733 A13 1.89696 -0.00001 0.00000 0.00003 0.00003 1.89699 A14 2.09939 0.00004 0.00000 -0.00002 -0.00002 2.09937 A15 2.08826 -0.00005 0.00000 -0.00007 -0.00007 2.08819 A16 2.09552 0.00001 0.00000 0.00010 0.00010 2.09562 A17 2.09020 0.00000 0.00000 0.00007 0.00006 2.09026 A18 2.09651 0.00001 0.00000 0.00004 0.00004 2.09656 A19 2.09643 -0.00001 0.00000 -0.00009 -0.00009 2.09634 A20 2.09944 -0.00005 0.00000 0.00008 0.00008 2.09952 A21 2.09548 0.00003 0.00000 -0.00001 0.00000 2.09548 A22 2.08825 0.00002 0.00000 -0.00008 -0.00008 2.08817 A23 2.08850 -0.00005 0.00000 -0.00050 -0.00049 2.08801 A24 2.07869 0.00014 0.00000 0.00135 0.00134 2.08004 A25 2.11590 -0.00009 0.00000 -0.00088 -0.00088 2.11502 D1 3.09329 0.00028 0.00000 0.00979 0.00975 3.10304 D2 0.00807 -0.00025 0.00000 -0.01011 -0.01010 -0.00203 D3 -0.03410 0.00028 0.00000 0.01026 0.01023 -0.02387 D4 -3.11931 -0.00024 0.00000 -0.00963 -0.00963 -3.12894 D5 -0.00015 0.00012 0.00000 0.00522 0.00521 0.00506 D6 -3.13701 0.00007 0.00000 0.00253 0.00253 -3.13448 D7 3.12691 0.00011 0.00000 0.00472 0.00470 3.13161 D8 -0.00995 0.00006 0.00000 0.00203 0.00203 -0.00793 D9 1.69646 -0.00015 0.00000 0.00000 0.00000 1.69646 D10 -1.50128 0.00036 0.00000 0.01972 0.01972 -1.48156 D11 -0.00908 0.00021 0.00000 0.00866 0.00867 -0.00041 D12 3.11751 0.00018 0.00000 0.00661 0.00662 3.12413 D13 -3.09415 -0.00027 0.00000 -0.01106 -0.01110 -3.10525 D14 0.03244 -0.00031 0.00000 -0.01312 -0.01315 0.01929 D15 3.13500 -0.00001 0.00000 -0.00559 -0.00559 3.12941 D16 -1.06793 -0.00006 0.00000 -0.00586 -0.00586 -1.07379 D17 1.05460 -0.00002 0.00000 -0.00562 -0.00562 1.04899 D18 -0.00671 0.00005 0.00000 0.00107 0.00108 -0.00564 D19 -3.13873 -0.00003 0.00000 -0.00144 -0.00144 -3.14016 D20 3.13013 0.00010 0.00000 0.00377 0.00377 3.13390 D21 -0.00189 0.00002 0.00000 0.00126 0.00125 -0.00063 D22 0.00570 -0.00009 0.00000 -0.00253 -0.00253 0.00318 D23 -3.12930 -0.00007 0.00000 -0.00248 -0.00248 -3.13178 D24 3.13772 -0.00001 0.00000 -0.00002 -0.00001 3.13770 D25 0.00272 0.00002 0.00000 0.00004 0.00003 0.00275 D26 0.00216 -0.00004 0.00000 -0.00232 -0.00232 -0.00017 D27 -3.12411 -0.00001 0.00000 -0.00024 -0.00025 -3.12436 D28 3.13718 -0.00006 0.00000 -0.00237 -0.00237 3.13481 D29 0.01092 -0.00003 0.00000 -0.00029 -0.00030 0.01062 Item Value Threshold Converged? Maximum Force 0.000696 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.020231 0.001800 NO RMS Displacement 0.005652 0.001200 NO Predicted change in Energy=-1.836650D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.112778 -0.634803 -0.254133 2 6 0 0.098765 -0.456914 1.115154 3 8 0 1.317370 -0.804870 1.665863 4 6 0 2.223332 0.283096 1.824273 5 6 0 -1.357585 -0.328001 -0.806119 6 6 0 -2.385874 0.160121 0.003102 7 6 0 -2.167645 0.334958 1.371768 8 6 0 -0.926903 0.027757 1.931621 9 1 0 -0.746307 0.143144 2.996587 10 1 0 -2.967337 0.705874 2.007622 11 1 0 -3.354191 0.396824 -0.429072 12 1 0 -1.524155 -0.472734 -1.870393 13 1 0 0.696102 -1.024005 -0.865562 14 1 0 3.128761 -0.129215 2.276055 15 1 0 2.474098 0.738882 0.856205 16 1 0 1.810590 1.059886 2.482811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396904 0.000000 3 O 2.400131 1.381793 0.000000 4 C 3.258790 2.358866 1.424616 0.000000 5 C 1.395837 2.414304 3.673348 4.485016 0.000000 6 C 2.421785 2.791205 4.172529 4.957476 1.396596 7 C 2.794006 2.414442 3.678455 4.414536 2.416383 8 C 2.424728 1.397684 2.408455 3.162388 2.794150 9 H 3.402020 2.148024 2.632170 3.195725 3.880234 10 H 3.880910 3.398464 4.556079 5.211084 3.402549 11 H 3.406115 3.877681 5.258926 6.016582 2.157307 12 H 2.151871 3.398177 4.548591 5.316530 1.086910 13 H 1.086098 2.145143 2.615743 3.357999 2.169235 14 H 4.143072 3.261281 2.027310 1.092662 5.446707 15 H 3.132377 2.671926 2.092065 1.098991 4.310841 16 H 3.749957 2.664867 2.094752 1.098832 4.772906 6 7 8 9 10 6 C 0.000000 7 C 1.396939 0.000000 8 C 2.421839 1.395439 0.000000 9 H 3.413125 2.167264 1.086316 0.000000 10 H 2.157324 1.086920 2.151509 2.495534 0.000000 11 H 1.086481 2.157485 3.405996 4.312836 2.486493 12 H 2.157093 3.402654 3.881045 4.967077 4.302429 13 H 3.413987 3.879881 3.400674 4.284738 4.966735 14 H 5.971703 5.393062 4.073289 3.950886 6.158883 15 H 4.968106 4.687722 3.637172 3.912435 5.562019 16 H 4.956697 4.193602 2.977074 2.764436 4.814532 11 12 13 14 15 11 H 0.000000 12 H 2.486478 0.000000 13 H 4.314412 2.498624 0.000000 14 H 7.044367 6.241848 4.072866 0.000000 15 H 5.978118 4.988825 3.038671 1.788337 0.000000 16 H 5.966044 5.693842 4.098328 1.787256 1.785815 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8061543 1.5482197 1.2555029 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9788721817 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.72D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000759 -0.003300 -0.001057 Rot= 1.000000 -0.000034 -0.000182 0.000147 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766520823 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057589 -0.000130796 0.000007657 2 6 0.000060601 0.000184294 0.000037425 3 8 0.000036284 -0.000037590 -0.000180778 4 6 -0.000054564 -0.000016642 0.000149328 5 6 0.000001461 -0.000001225 0.000004201 6 6 -0.000009047 0.000006492 -0.000019002 7 6 0.000015631 -0.000007028 0.000006838 8 6 0.000005441 -0.000003615 0.000001464 9 1 -0.000012121 0.000004238 -0.000001729 10 1 -0.000001744 0.000006424 -0.000000641 11 1 0.000002888 0.000004791 0.000003195 12 1 -0.000000441 0.000004129 -0.000003864 13 1 -0.000005205 0.000000523 0.000004022 14 1 0.000005833 -0.000001661 -0.000001475 15 1 0.000005601 -0.000004355 -0.000003843 16 1 0.000006972 -0.000007979 -0.000002799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184294 RMS 0.000050400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000194385 RMS 0.000032486 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 28 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.83D-05 DEPred=-1.84D-05 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 3.78D-02 DXNew= 5.0454D-01 1.1346D-01 Trust test= 9.96D-01 RLast= 3.78D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00373 0.01690 0.02033 0.02104 0.02160 Eigenvalues --- 0.02211 0.02343 0.02479 0.02769 0.02877 Eigenvalues --- 0.10168 0.10619 0.12325 0.14140 0.15812 Eigenvalues --- 0.15845 0.15992 0.16850 0.18312 0.19488 Eigenvalues --- 0.21479 0.22173 0.22222 0.24938 0.26194 Eigenvalues --- 0.33217 0.33665 0.34743 0.34935 0.35173 Eigenvalues --- 0.35185 0.35288 0.35449 0.35596 0.39331 Eigenvalues --- 0.41401 0.42559 0.46388 0.46930 0.48362 Eigenvalues --- 0.505681000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.07390667D-08 EMin= 3.73209010D-03 Quartic linear search produced a step of -0.00279. Iteration 1 RMS(Cart)= 0.00027517 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63977 0.00002 0.00000 0.00004 0.00004 2.63981 R2 2.63775 0.00000 0.00000 -0.00001 -0.00001 2.63774 R3 2.05243 -0.00001 0.00000 -0.00001 -0.00001 2.05242 R4 2.61121 -0.00001 0.00000 -0.00006 -0.00006 2.61115 R5 2.64124 0.00000 0.00000 0.00000 0.00000 2.64124 R6 2.69213 -0.00002 0.00000 -0.00007 -0.00007 2.69207 R7 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R8 2.07679 0.00001 0.00000 0.00001 0.00001 2.07680 R9 2.07649 -0.00001 0.00000 -0.00002 -0.00002 2.07648 R10 2.63918 -0.00001 0.00000 0.00000 0.00000 2.63918 R11 2.05396 0.00000 0.00000 0.00001 0.00001 2.05397 R12 2.63983 0.00001 0.00000 0.00001 0.00001 2.63984 R13 2.05315 0.00000 0.00000 -0.00001 -0.00001 2.05314 R14 2.63700 0.00000 0.00000 0.00000 0.00000 2.63699 R15 2.05398 0.00000 0.00000 0.00001 0.00001 2.05399 R16 2.05284 0.00000 0.00000 -0.00001 -0.00001 2.05283 A1 2.08828 0.00001 0.00000 0.00004 0.00004 2.08832 A2 2.07679 -0.00001 0.00000 -0.00001 -0.00001 2.07678 A3 2.11802 0.00000 0.00000 -0.00002 -0.00003 2.11799 A4 2.08536 0.00000 0.00001 -0.00002 -0.00001 2.08534 A5 2.10092 -0.00001 0.00000 -0.00004 -0.00004 2.10088 A6 2.09633 0.00001 -0.00001 0.00006 0.00005 2.09638 A7 1.99636 0.00009 0.00000 0.00035 0.00034 1.99671 A8 1.85956 0.00001 0.00000 0.00001 0.00001 1.85957 A9 1.94323 0.00000 0.00000 -0.00001 0.00000 1.94323 A10 1.94727 0.00001 0.00000 0.00005 0.00005 1.94732 A11 1.90883 -0.00001 0.00000 -0.00005 -0.00005 1.90878 A12 1.90733 0.00000 0.00000 -0.00002 -0.00002 1.90731 A13 1.89699 0.00000 0.00000 0.00001 0.00001 1.89699 A14 2.09937 0.00000 0.00000 0.00000 0.00000 2.09937 A15 2.08819 0.00000 0.00000 0.00000 0.00000 2.08819 A16 2.09562 0.00000 0.00000 0.00001 0.00001 2.09563 A17 2.09026 -0.00001 0.00000 -0.00004 -0.00004 2.09023 A18 2.09656 0.00001 0.00000 0.00003 0.00003 2.09659 A19 2.09634 0.00000 0.00000 0.00000 0.00000 2.09635 A20 2.09952 0.00001 0.00000 0.00005 0.00005 2.09956 A21 2.09548 -0.00001 0.00000 -0.00002 -0.00002 2.09546 A22 2.08817 0.00000 0.00000 -0.00003 -0.00003 2.08814 A23 2.08801 0.00000 0.00000 -0.00001 -0.00001 2.08800 A24 2.08004 0.00001 0.00000 0.00009 0.00009 2.08012 A25 2.11502 -0.00001 0.00000 -0.00009 -0.00008 2.11493 D1 3.10304 -0.00003 -0.00003 -0.00010 -0.00012 3.10292 D2 -0.00203 0.00003 0.00003 -0.00003 0.00000 -0.00203 D3 -0.02387 -0.00004 -0.00003 -0.00008 -0.00011 -0.02398 D4 -3.12894 0.00003 0.00003 -0.00002 0.00001 -3.12893 D5 0.00506 -0.00001 -0.00001 0.00002 0.00001 0.00507 D6 -3.13448 -0.00001 -0.00001 0.00000 -0.00001 -3.13449 D7 3.13161 -0.00001 -0.00001 0.00001 -0.00001 3.13161 D8 -0.00793 0.00000 -0.00001 -0.00002 -0.00003 -0.00795 D9 1.69646 0.00019 0.00000 0.00000 0.00000 1.69646 D10 -1.48156 0.00013 -0.00006 -0.00007 -0.00012 -1.48168 D11 -0.00041 -0.00003 -0.00002 0.00003 0.00001 -0.00040 D12 3.12413 -0.00002 -0.00002 0.00002 0.00001 3.12414 D13 -3.10525 0.00003 0.00003 0.00010 0.00013 -3.10512 D14 0.01929 0.00004 0.00004 0.00009 0.00013 0.01942 D15 3.12941 0.00000 0.00002 0.00022 0.00023 3.12965 D16 -1.07379 0.00000 0.00002 0.00016 0.00018 -1.07361 D17 1.04899 0.00000 0.00002 0.00021 0.00022 1.04921 D18 -0.00564 -0.00001 0.00000 -0.00001 -0.00001 -0.00565 D19 -3.14016 0.00000 0.00000 -0.00001 -0.00001 -3.14017 D20 3.13390 -0.00001 -0.00001 0.00001 0.00000 3.13390 D21 -0.00063 0.00000 0.00000 0.00002 0.00001 -0.00062 D22 0.00318 0.00001 0.00001 0.00001 0.00002 0.00319 D23 -3.13178 0.00001 0.00001 -0.00004 -0.00003 -3.13181 D24 3.13770 0.00000 0.00000 0.00001 0.00001 3.13771 D25 0.00275 0.00000 0.00000 -0.00004 -0.00004 0.00271 D26 -0.00017 0.00001 0.00001 -0.00002 -0.00001 -0.00018 D27 -3.12436 0.00001 0.00000 -0.00002 -0.00001 -3.12437 D28 3.13481 0.00001 0.00001 0.00003 0.00003 3.13485 D29 0.01062 0.00000 0.00000 0.00003 0.00003 0.01066 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001160 0.001800 YES RMS Displacement 0.000275 0.001200 YES Predicted change in Energy=-2.046192D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3969 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3958 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0861 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3818 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3977 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4246 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0927 -DE/DX = 0.0 ! ! R8 R(4,15) 1.099 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0988 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3966 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0869 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3969 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0865 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3954 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0863 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.6496 -DE/DX = 0.0 ! ! A2 A(2,1,13) 118.9915 -DE/DX = 0.0 ! ! A3 A(5,1,13) 121.3534 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.4822 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.3737 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.1109 -DE/DX = 0.0 ! ! A7 A(2,3,4) 114.3833 -DE/DX = 0.0001 ! ! A8 A(3,4,14) 106.5448 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.339 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.5703 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.3678 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.2818 -DE/DX = 0.0 ! ! A13 A(15,4,16) 108.6893 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.2851 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.6445 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0703 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.7633 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.1239 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.1116 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.2935 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0621 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.6433 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.6339 -DE/DX = 0.0 ! ! A24 A(2,8,9) 119.1772 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.1814 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 177.7913 -DE/DX = 0.0 ! ! D2 D(5,1,2,8) -0.1163 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) -1.3675 -DE/DX = 0.0 ! ! D4 D(13,1,2,8) -179.275 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 0.29 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) -179.5925 -DE/DX = 0.0 ! ! D7 D(13,1,5,6) 179.4283 -DE/DX = 0.0 ! ! D8 D(13,1,5,12) -0.4542 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 97.2 -DE/DX = 0.0002 ! ! D10 D(8,2,3,4) -84.8869 -DE/DX = 0.0001 ! ! D11 D(1,2,8,7) -0.0233 -DE/DX = 0.0 ! ! D12 D(1,2,8,9) 178.9997 -DE/DX = 0.0 ! ! D13 D(3,2,8,7) -177.9177 -DE/DX = 0.0 ! ! D14 D(3,2,8,9) 1.1054 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) 179.3021 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -61.5234 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 60.1024 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) -0.3229 -DE/DX = 0.0 ! ! D19 D(1,5,6,11) -179.9181 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.559 -DE/DX = 0.0 ! ! D21 D(12,5,6,11) -0.0362 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.1819 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) -179.4376 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) 179.7772 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.1577 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) -0.0096 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) -179.0125 -DE/DX = 0.0 ! ! D28 D(10,7,8,2) 179.6115 -DE/DX = 0.0 ! ! D29 D(10,7,8,9) 0.6086 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01641208 RMS(Int)= 0.00480934 Iteration 2 RMS(Cart)= 0.00017442 RMS(Int)= 0.00480726 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00480726 Iteration 1 RMS(Cart)= 0.00672825 RMS(Int)= 0.00196984 Iteration 2 RMS(Cart)= 0.00275748 RMS(Int)= 0.00219510 Iteration 3 RMS(Cart)= 0.00112981 RMS(Int)= 0.00239687 Iteration 4 RMS(Cart)= 0.00046288 RMS(Int)= 0.00249310 Iteration 5 RMS(Cart)= 0.00018964 RMS(Int)= 0.00253449 Iteration 6 RMS(Cart)= 0.00007770 RMS(Int)= 0.00255175 Iteration 7 RMS(Cart)= 0.00003183 RMS(Int)= 0.00255887 Iteration 8 RMS(Cart)= 0.00001304 RMS(Int)= 0.00256180 Iteration 9 RMS(Cart)= 0.00000534 RMS(Int)= 0.00256300 Iteration 10 RMS(Cart)= 0.00000219 RMS(Int)= 0.00256349 Iteration 11 RMS(Cart)= 0.00000090 RMS(Int)= 0.00256369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120362 -0.643916 -0.270346 2 6 0 0.108192 -0.448945 1.094012 3 8 0 1.327860 -0.805185 1.636946 4 6 0 2.220619 0.285401 1.844836 5 6 0 -1.370490 -0.340303 -0.811967 6 6 0 -2.389129 0.157724 0.003235 7 6 0 -2.156375 0.343600 1.367959 8 6 0 -0.910196 0.039631 1.917412 9 1 0 -0.719398 0.161692 2.979853 10 1 0 -2.949317 0.719683 2.009221 11 1 0 -3.361808 0.391429 -0.420693 12 1 0 -1.549059 -0.496327 -1.872708 13 1 0 0.680359 -1.042689 -0.886329 14 1 0 3.128372 -0.135044 2.284313 15 1 0 2.471150 0.783329 0.897603 16 1 0 1.795824 1.029923 2.532434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397041 0.000000 3 O 2.400233 1.381765 0.000000 4 C 3.289045 2.359099 1.424646 0.000000 5 C 1.395835 2.414759 3.673470 4.510673 0.000000 6 C 2.421731 2.791855 4.172795 4.965640 1.396500 7 C 2.793668 2.414837 3.678581 4.403280 2.416075 8 C 2.424326 1.397787 2.408583 3.141286 2.793874 9 H 3.401712 2.148064 2.632397 3.153929 3.879926 10 H 3.880569 3.398773 4.556101 5.190748 3.402259 11 H 3.406101 3.878332 5.259159 6.025559 2.157285 12 H 2.151865 3.398551 4.548596 5.351795 1.086923 13 H 1.086098 2.145148 2.615833 3.405215 2.169069 14 H 4.164073 3.261416 2.027317 1.092670 5.465239 15 H 3.180733 2.672198 2.092156 1.099068 4.352398 16 H 3.785377 2.665373 2.094878 1.098888 4.805006 6 7 8 9 10 6 C 0.000000 7 C 1.396853 0.000000 8 C 2.421831 1.395442 0.000000 9 H 3.412957 2.167071 1.086317 0.000000 10 H 2.157218 1.086927 2.151491 2.495199 0.000000 11 H 1.086479 2.157460 3.406009 4.312635 2.486439 12 H 2.157003 3.402387 3.880774 4.966757 4.302183 13 H 3.413807 3.879520 3.400330 4.284533 4.966358 14 H 5.977612 5.384919 4.058960 3.921372 6.143658 15 H 4.981324 4.672107 3.609238 3.860284 5.533643 16 H 4.967033 4.176951 2.946434 2.698212 4.783969 11 12 13 14 15 11 H 0.000000 12 H 2.486468 0.000000 13 H 4.314236 2.498352 0.000000 14 H 7.051005 6.268150 4.107256 0.000000 15 H 5.992903 5.047199 3.118282 1.788383 0.000000 16 H 5.977441 5.737853 4.150653 1.787287 1.785930 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8188084 1.5462856 1.2525117 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9213962856 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.71D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.001540 -0.000088 -0.014287 Rot= 1.000000 0.000332 -0.000784 0.000026 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766529370 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000527097 0.000232428 0.000029751 2 6 -0.000899411 -0.001564510 0.000535074 3 8 0.000357663 0.000523908 -0.000977630 4 6 -0.000057359 0.000055948 0.000302854 5 6 -0.000048582 0.000006228 0.000077985 6 6 -0.000078145 -0.000077024 -0.000100749 7 6 0.000162036 0.000159216 0.000163517 8 6 -0.000013650 0.000640428 -0.000173299 9 1 -0.000122913 0.000011633 0.000039527 10 1 -0.000004952 -0.000016570 0.000010846 11 1 0.000006615 0.000020694 0.000004220 12 1 0.000031151 -0.000002266 0.000011858 13 1 0.000042507 0.000074944 0.000047631 14 1 -0.000024491 0.000020672 0.000038591 15 1 -0.000029788 -0.000083253 0.000027222 16 1 0.000152221 -0.000002476 -0.000037400 ------------------------------------------------------------------- Cartesian Forces: Max 0.001564510 RMS 0.000351945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000704704 RMS 0.000172147 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 29 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00373 0.01690 0.02033 0.02104 0.02160 Eigenvalues --- 0.02211 0.02342 0.02479 0.02769 0.02877 Eigenvalues --- 0.10168 0.10618 0.12325 0.14140 0.15812 Eigenvalues --- 0.15844 0.15992 0.16850 0.18310 0.19487 Eigenvalues --- 0.21471 0.22171 0.22210 0.24928 0.26194 Eigenvalues --- 0.33217 0.33665 0.34743 0.34935 0.35173 Eigenvalues --- 0.35185 0.35288 0.35449 0.35596 0.39331 Eigenvalues --- 0.41399 0.42557 0.46388 0.46929 0.48361 Eigenvalues --- 0.505681000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.58315322D-05 EMin= 3.73204620D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00495609 RMS(Int)= 0.00002342 Iteration 2 RMS(Cart)= 0.00003232 RMS(Int)= 0.00001422 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001422 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64002 -0.00030 0.00000 -0.00053 -0.00052 2.63950 R2 2.63775 0.00003 0.00000 0.00014 0.00014 2.63789 R3 2.05243 -0.00002 0.00000 -0.00012 -0.00012 2.05230 R4 2.61116 -0.00004 0.00000 -0.00038 -0.00038 2.61078 R5 2.64143 0.00021 0.00000 0.00031 0.00031 2.64175 R6 2.69219 0.00008 0.00000 -0.00017 -0.00017 2.69202 R7 2.06485 -0.00002 0.00000 -0.00005 -0.00005 2.06480 R8 2.07694 -0.00007 0.00000 -0.00017 -0.00017 2.07677 R9 2.07660 -0.00008 0.00000 -0.00029 -0.00029 2.07631 R10 2.63900 0.00005 0.00000 -0.00001 -0.00002 2.63899 R11 2.05399 -0.00002 0.00000 -0.00002 -0.00002 2.05396 R12 2.63967 0.00011 0.00000 0.00033 0.00033 2.64000 R13 2.05315 0.00000 0.00000 -0.00002 -0.00002 2.05313 R14 2.63700 -0.00014 0.00000 -0.00026 -0.00026 2.63674 R15 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R16 2.05284 0.00002 0.00000 0.00007 0.00007 2.05291 A1 2.08876 -0.00008 0.00000 -0.00025 -0.00025 2.08852 A2 2.07660 -0.00002 0.00000 -0.00065 -0.00065 2.07595 A3 2.11774 0.00011 0.00000 0.00090 0.00090 2.11864 A4 2.08537 -0.00070 0.00000 -0.00329 -0.00336 2.08201 A5 2.10004 0.00014 0.00000 0.00063 0.00059 2.10063 A6 2.09642 0.00059 0.00000 0.00360 0.00354 2.09996 A7 1.99667 0.00045 0.00000 0.00179 0.00179 1.99846 A8 1.85953 -0.00001 0.00000 -0.00026 -0.00026 1.85926 A9 1.94324 -0.00012 0.00000 -0.00094 -0.00094 1.94230 A10 1.94735 0.00022 0.00000 0.00145 0.00145 1.94880 A11 1.90879 0.00001 0.00000 0.00028 0.00028 1.90907 A12 1.90729 -0.00009 0.00000 -0.00064 -0.00064 1.90665 A13 1.89700 -0.00001 0.00000 0.00010 0.00010 1.89709 A14 2.09942 0.00005 0.00000 0.00004 0.00003 2.09945 A15 2.08817 -0.00006 0.00000 -0.00014 -0.00014 2.08803 A16 2.09560 0.00001 0.00000 0.00011 0.00011 2.09571 A17 2.09005 -0.00001 0.00000 -0.00005 -0.00005 2.09000 A18 2.09667 0.00001 0.00000 0.00010 0.00010 2.09677 A19 2.09643 0.00000 0.00000 -0.00003 -0.00003 2.09640 A20 2.09961 -0.00004 0.00000 0.00018 0.00018 2.09979 A21 2.09542 0.00003 0.00000 -0.00001 -0.00001 2.09542 A22 2.08813 0.00001 0.00000 -0.00017 -0.00017 2.08795 A23 2.08844 -0.00005 0.00000 -0.00047 -0.00046 2.08798 A24 2.07995 0.00015 0.00000 0.00149 0.00149 2.08144 A25 2.11469 -0.00010 0.00000 -0.00105 -0.00105 2.11363 D1 3.09275 0.00025 0.00000 0.00928 0.00924 3.10199 D2 0.00704 -0.00023 0.00000 -0.01004 -0.01004 -0.00300 D3 -0.03538 0.00025 0.00000 0.00968 0.00965 -0.02573 D4 -3.12110 -0.00023 0.00000 -0.00964 -0.00963 -3.13073 D5 0.00147 0.00011 0.00000 0.00509 0.00508 0.00655 D6 -3.13692 0.00006 0.00000 0.00243 0.00243 -3.13449 D7 3.12928 0.00010 0.00000 0.00467 0.00465 3.13393 D8 -0.00911 0.00005 0.00000 0.00201 0.00200 -0.00711 D9 1.75929 -0.00003 0.00000 0.00000 0.00000 1.75929 D10 -1.43806 0.00043 0.00000 0.01918 0.01918 -1.41888 D11 -0.00948 0.00020 0.00000 0.00871 0.00871 -0.00077 D12 3.11628 0.00017 0.00000 0.00680 0.00681 3.12309 D13 -3.09484 -0.00025 0.00000 -0.01051 -0.01055 -3.10539 D14 0.03092 -0.00027 0.00000 -0.01242 -0.01245 0.01847 D15 3.12965 -0.00001 0.00000 -0.00433 -0.00433 3.12532 D16 -1.07361 -0.00006 0.00000 -0.00468 -0.00468 -1.07830 D17 1.04924 -0.00001 0.00000 -0.00421 -0.00421 1.04503 D18 -0.00746 0.00005 0.00000 0.00116 0.00116 -0.00630 D19 -3.13958 -0.00003 0.00000 -0.00146 -0.00146 -3.14104 D20 3.13091 0.00010 0.00000 0.00382 0.00382 3.13473 D21 -0.00121 0.00002 0.00000 0.00121 0.00120 0.00000 D22 0.00499 -0.00008 0.00000 -0.00250 -0.00250 0.00250 D23 -3.12881 -0.00006 0.00000 -0.00262 -0.00262 -3.13143 D24 3.13712 0.00000 0.00000 0.00012 0.00012 3.13724 D25 0.00331 0.00002 0.00000 0.00000 0.00000 0.00331 D26 0.00343 -0.00004 0.00000 -0.00241 -0.00242 0.00102 D27 -3.12200 -0.00001 0.00000 -0.00049 -0.00050 -3.12250 D28 3.13727 -0.00006 0.00000 -0.00229 -0.00229 3.13498 D29 0.01184 -0.00003 0.00000 -0.00038 -0.00038 0.01146 Item Value Threshold Converged? Maximum Force 0.000705 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.018231 0.001800 NO RMS Displacement 0.004948 0.001200 NO Predicted change in Energy=-1.794055D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120357 -0.647963 -0.270194 2 6 0 0.106777 -0.458592 1.094907 3 8 0 1.331055 -0.808119 1.631284 4 6 0 2.217000 0.286869 1.844492 5 6 0 -1.370131 -0.342071 -0.811542 6 6 0 -2.387528 0.158290 0.003769 7 6 0 -2.153446 0.345561 1.368252 8 6 0 -0.908376 0.037928 1.917831 9 1 0 -0.717754 0.161904 2.980121 10 1 0 -2.944657 0.725775 2.009215 11 1 0 -3.359481 0.395055 -0.420104 12 1 0 -1.548448 -0.495870 -1.872637 13 1 0 0.681247 -1.044558 -0.886319 14 1 0 3.127105 -0.130311 2.282149 15 1 0 2.464297 0.789863 0.899189 16 1 0 1.788939 1.026241 2.535368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396765 0.000000 3 O 2.397471 1.381567 0.000000 4 C 3.287712 2.360219 1.424554 0.000000 5 C 1.395909 2.414411 3.671649 4.507504 0.000000 6 C 2.421809 2.791537 4.172602 4.960491 1.396492 7 C 2.793751 2.414536 3.679933 4.396709 2.416179 8 C 2.424639 1.397953 2.411007 3.136133 2.794118 9 H 3.402545 2.149162 2.637787 3.149294 3.880244 10 H 3.880661 3.398519 4.558221 5.182903 3.402366 11 H 3.406212 3.878004 5.258987 6.019737 2.157334 12 H 2.151836 3.398157 4.546042 5.348675 1.086910 13 H 1.086032 2.144441 2.610839 3.404198 2.169615 14 H 4.162743 3.261855 2.027028 1.092645 5.462682 15 H 3.180446 2.674855 2.091351 1.098980 4.348645 16 H 3.784118 2.666332 2.095686 1.098734 4.801438 6 7 8 9 10 6 C 0.000000 7 C 1.397026 0.000000 8 C 2.421985 1.395304 0.000000 9 H 3.412745 2.166347 1.086355 0.000000 10 H 2.157370 1.086927 2.151261 2.493934 0.000000 11 H 1.086471 2.157589 3.406082 4.312147 2.486573 12 H 2.157053 3.402556 3.881015 4.967089 4.302393 13 H 3.414158 3.879562 3.400284 4.285103 4.966424 14 H 5.973733 5.380137 4.055384 3.918609 6.137889 15 H 4.974019 4.662722 3.602494 3.853578 5.522052 16 H 4.960364 4.167479 2.938303 2.688567 4.772217 11 12 13 14 15 11 H 0.000000 12 H 2.486652 0.000000 13 H 4.314779 2.499084 0.000000 14 H 7.046558 6.265514 4.105759 0.000000 15 H 5.984379 5.043634 3.119680 1.788467 0.000000 16 H 5.969877 5.734586 4.150076 1.786735 1.785796 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8115311 1.5481648 1.2539219 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9674839787 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.72D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000469 -0.002982 -0.001115 Rot= 1.000000 0.000014 -0.000177 0.000105 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766547319 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000090558 -0.000204090 0.000016997 2 6 0.000092823 0.000297057 0.000050840 3 8 0.000061529 -0.000084831 -0.000272684 4 6 -0.000082188 -0.000010726 0.000213931 5 6 0.000007743 -0.000004708 0.000004944 6 6 -0.000010046 0.000008735 -0.000011267 7 6 0.000010444 -0.000002932 -0.000000416 8 6 0.000005116 -0.000005129 0.000002244 9 1 -0.000006119 0.000006612 -0.000003149 10 1 -0.000002080 0.000006541 -0.000000978 11 1 0.000002283 0.000005082 0.000003684 12 1 -0.000001236 0.000004912 -0.000003215 13 1 -0.000004571 -0.000001345 0.000005433 14 1 0.000005139 -0.000002668 -0.000001009 15 1 0.000005934 -0.000006018 -0.000003335 16 1 0.000005787 -0.000006494 -0.000002020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297057 RMS 0.000077542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000305437 RMS 0.000048624 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 29 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.79D-05 DEPred=-1.79D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.64D-02 DXNew= 5.0454D-01 1.0921D-01 Trust test= 1.00D+00 RLast= 3.64D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00373 0.01690 0.02031 0.02109 0.02161 Eigenvalues --- 0.02210 0.02348 0.02486 0.02770 0.02881 Eigenvalues --- 0.10168 0.10614 0.12319 0.14139 0.15798 Eigenvalues --- 0.15844 0.15992 0.16849 0.18275 0.19482 Eigenvalues --- 0.21481 0.22163 0.22227 0.24787 0.26192 Eigenvalues --- 0.33228 0.33664 0.34741 0.34940 0.35175 Eigenvalues --- 0.35185 0.35288 0.35456 0.35594 0.39331 Eigenvalues --- 0.41411 0.42558 0.46399 0.46950 0.48359 Eigenvalues --- 0.505711000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.06255205D-08 EMin= 3.73238349D-03 Quartic linear search produced a step of 0.00167. Iteration 1 RMS(Cart)= 0.00022108 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63950 0.00002 0.00000 0.00005 0.00005 2.63955 R2 2.63789 0.00000 0.00000 -0.00002 -0.00002 2.63787 R3 2.05230 -0.00001 0.00000 -0.00001 -0.00001 2.05229 R4 2.61078 -0.00001 0.00000 -0.00006 -0.00006 2.61072 R5 2.64175 0.00000 0.00000 -0.00001 -0.00001 2.64174 R6 2.69202 -0.00002 0.00000 -0.00005 -0.00006 2.69196 R7 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R8 2.07677 0.00000 0.00000 0.00001 0.00001 2.07678 R9 2.07631 -0.00001 0.00000 -0.00001 -0.00001 2.07630 R10 2.63899 0.00000 0.00000 0.00001 0.00001 2.63900 R11 2.05396 0.00000 0.00000 0.00001 0.00001 2.05397 R12 2.64000 0.00000 0.00000 0.00000 0.00000 2.63999 R13 2.05313 0.00000 0.00000 -0.00001 -0.00001 2.05312 R14 2.63674 0.00000 0.00000 0.00001 0.00001 2.63675 R15 2.05400 0.00000 0.00000 0.00001 0.00001 2.05400 R16 2.05291 0.00000 0.00000 -0.00001 -0.00001 2.05290 A1 2.08852 0.00001 0.00000 0.00003 0.00003 2.08855 A2 2.07595 -0.00001 0.00000 -0.00002 -0.00002 2.07593 A3 2.11864 0.00000 0.00000 -0.00001 -0.00001 2.11863 A4 2.08201 0.00000 -0.00001 -0.00001 -0.00002 2.08200 A5 2.10063 -0.00001 0.00000 -0.00004 -0.00004 2.10059 A6 2.09996 0.00001 0.00001 0.00005 0.00005 2.10001 A7 1.99846 0.00008 0.00000 0.00030 0.00030 1.99876 A8 1.85926 0.00001 0.00000 0.00001 0.00001 1.85927 A9 1.94230 0.00000 0.00000 0.00000 0.00000 1.94229 A10 1.94880 0.00000 0.00000 0.00004 0.00004 1.94884 A11 1.90907 -0.00001 0.00000 -0.00005 -0.00005 1.90902 A12 1.90665 0.00000 0.00000 -0.00002 -0.00002 1.90663 A13 1.89709 0.00000 0.00000 0.00001 0.00001 1.89711 A14 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A15 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A16 2.09571 0.00000 0.00000 0.00000 0.00000 2.09571 A17 2.09000 -0.00001 0.00000 -0.00003 -0.00003 2.08997 A18 2.09677 0.00001 0.00000 0.00003 0.00003 2.09680 A19 2.09640 0.00000 0.00000 0.00000 0.00000 2.09640 A20 2.09979 0.00001 0.00000 0.00004 0.00004 2.09983 A21 2.09542 -0.00001 0.00000 -0.00002 -0.00002 2.09540 A22 2.08795 0.00000 0.00000 -0.00002 -0.00002 2.08793 A23 2.08798 0.00000 0.00000 0.00000 0.00000 2.08797 A24 2.08144 0.00001 0.00000 0.00006 0.00006 2.08150 A25 2.11363 -0.00001 0.00000 -0.00005 -0.00005 2.11358 D1 3.10199 -0.00005 0.00002 -0.00010 -0.00008 3.10191 D2 -0.00300 0.00004 -0.00002 -0.00002 -0.00003 -0.00304 D3 -0.02573 -0.00006 0.00002 -0.00008 -0.00006 -0.02580 D4 -3.13073 0.00004 -0.00002 0.00000 -0.00001 -3.13074 D5 0.00655 -0.00002 0.00001 0.00000 0.00001 0.00656 D6 -3.13449 -0.00001 0.00000 -0.00004 -0.00003 -3.13452 D7 3.13393 -0.00001 0.00001 -0.00002 -0.00001 3.13392 D8 -0.00711 -0.00001 0.00000 -0.00006 -0.00006 -0.00717 D9 1.75929 0.00031 0.00000 0.00000 0.00000 1.75929 D10 -1.41888 0.00021 0.00003 -0.00008 -0.00005 -1.41893 D11 -0.00077 -0.00004 0.00001 0.00003 0.00004 -0.00072 D12 3.12309 -0.00004 0.00001 0.00008 0.00009 3.12319 D13 -3.10539 0.00005 -0.00002 0.00011 0.00009 -3.10529 D14 0.01847 0.00006 -0.00002 0.00017 0.00015 0.01862 D15 3.12532 0.00000 -0.00001 0.00002 0.00002 3.12533 D16 -1.07830 0.00000 -0.00001 -0.00003 -0.00004 -1.07834 D17 1.04503 0.00000 -0.00001 0.00001 0.00001 1.04503 D18 -0.00630 -0.00001 0.00000 0.00000 0.00001 -0.00630 D19 -3.14104 0.00000 0.00000 0.00001 0.00001 -3.14103 D20 3.13473 -0.00001 0.00001 0.00004 0.00005 3.13478 D21 0.00000 0.00000 0.00000 0.00005 0.00005 0.00005 D22 0.00250 0.00001 0.00000 0.00000 0.00000 0.00250 D23 -3.13143 0.00001 0.00000 -0.00003 -0.00003 -3.13146 D24 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D25 0.00331 0.00000 0.00000 -0.00003 -0.00003 0.00327 D26 0.00102 0.00002 0.00000 -0.00002 -0.00002 0.00100 D27 -3.12250 0.00001 0.00000 -0.00008 -0.00008 -3.12258 D28 3.13498 0.00001 0.00000 0.00001 0.00001 3.13499 D29 0.01146 0.00001 0.00000 -0.00004 -0.00005 0.01141 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000819 0.001800 YES RMS Displacement 0.000221 0.001200 YES Predicted change in Energy=-1.536827D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3968 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3959 -DE/DX = 0.0 ! ! R3 R(1,13) 1.086 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3816 -DE/DX = 0.0 ! ! R5 R(2,8) 1.398 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4246 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0926 -DE/DX = 0.0 ! ! R8 R(4,15) 1.099 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0987 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3965 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0869 -DE/DX = 0.0 ! ! R12 R(6,7) 1.397 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0865 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3953 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0864 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.6631 -DE/DX = 0.0 ! ! A2 A(2,1,13) 118.9431 -DE/DX = 0.0 ! ! A3 A(5,1,13) 121.3889 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.2905 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.3571 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.319 -DE/DX = 0.0 ! ! A7 A(2,3,4) 114.5036 -DE/DX = 0.0001 ! ! A8 A(3,4,14) 106.528 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.2854 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.658 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.3815 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.2431 -DE/DX = 0.0 ! ! A13 A(15,4,16) 108.6955 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.2895 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.6352 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0753 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.748 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.1361 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.1148 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.309 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0586 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.6309 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.6322 -DE/DX = 0.0 ! ! A24 A(2,8,9) 119.2575 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.1023 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 177.7312 -DE/DX = -0.0001 ! ! D2 D(5,1,2,8) -0.1721 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) -1.4745 -DE/DX = -0.0001 ! ! D4 D(13,1,2,8) -179.3778 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 0.3753 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) -179.593 -DE/DX = 0.0 ! ! D7 D(13,1,5,6) 179.561 -DE/DX = 0.0 ! ! D8 D(13,1,5,12) -0.4073 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 100.8 -DE/DX = 0.0003 ! ! D10 D(8,2,3,4) -81.2959 -DE/DX = 0.0002 ! ! D11 D(1,2,8,7) -0.0438 -DE/DX = 0.0 ! ! D12 D(1,2,8,9) 178.94 -DE/DX = 0.0 ! ! D13 D(3,2,8,7) -177.9255 -DE/DX = 0.0001 ! ! D14 D(3,2,8,9) 1.0584 -DE/DX = 0.0001 ! ! D15 D(2,3,4,14) 179.0674 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -61.7818 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 59.8758 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) -0.3611 -DE/DX = 0.0 ! ! D19 D(1,5,6,11) -179.9684 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.6071 -DE/DX = 0.0 ! ! D21 D(12,5,6,11) -0.0002 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.1431 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) -179.4178 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) 179.7504 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.1896 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) 0.0584 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) -178.9062 -DE/DX = 0.0 ! ! D28 D(10,7,8,2) 179.6212 -DE/DX = 0.0 ! ! D29 D(10,7,8,9) 0.6565 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01642346 RMS(Int)= 0.00480915 Iteration 2 RMS(Cart)= 0.00017435 RMS(Int)= 0.00480707 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00480707 Iteration 1 RMS(Cart)= 0.00673037 RMS(Int)= 0.00196958 Iteration 2 RMS(Cart)= 0.00275779 RMS(Int)= 0.00219481 Iteration 3 RMS(Cart)= 0.00112979 RMS(Int)= 0.00239652 Iteration 4 RMS(Cart)= 0.00046283 RMS(Int)= 0.00249272 Iteration 5 RMS(Cart)= 0.00018960 RMS(Int)= 0.00253409 Iteration 6 RMS(Cart)= 0.00007767 RMS(Int)= 0.00255134 Iteration 7 RMS(Cart)= 0.00003182 RMS(Int)= 0.00255846 Iteration 8 RMS(Cart)= 0.00001303 RMS(Int)= 0.00256139 Iteration 9 RMS(Cart)= 0.00000534 RMS(Int)= 0.00256259 Iteration 10 RMS(Cart)= 0.00000219 RMS(Int)= 0.00256308 Iteration 11 RMS(Cart)= 0.00000090 RMS(Int)= 0.00256328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.127747 -0.656336 -0.286214 2 6 0 0.116411 -0.449613 1.073566 3 8 0 1.341854 -0.806691 1.602178 4 6 0 2.214120 0.288546 1.864981 5 6 0 -1.382962 -0.354338 -0.817035 6 6 0 -2.390833 0.155511 0.004052 7 6 0 -2.142218 0.354142 1.364256 8 6 0 -0.891577 0.050443 1.903299 9 1 0 -0.690681 0.181392 2.962856 10 1 0 -2.926773 0.739209 2.010494 11 1 0 -3.367247 0.388721 -0.411454 12 1 0 -1.573283 -0.519625 -1.874323 13 1 0 0.665810 -1.062160 -0.906729 14 1 0 3.126630 -0.136004 2.290391 15 1 0 2.460653 0.832544 0.942370 16 1 0 1.774086 0.994259 2.583093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396908 0.000000 3 O 2.397574 1.381538 0.000000 4 C 3.317346 2.360424 1.424590 0.000000 5 C 1.395900 2.414864 3.671763 4.532715 0.000000 6 C 2.421757 2.792186 4.172864 4.968535 1.396400 7 C 2.793423 2.414938 3.680068 4.385511 2.415873 8 C 2.424241 1.398053 2.411135 3.115047 2.793837 9 H 3.402226 2.149181 2.637982 3.107198 3.879927 10 H 3.880330 3.398837 4.558257 5.162659 3.402075 11 H 3.406198 3.878654 5.259217 6.028586 2.157317 12 H 2.151826 3.398532 4.546042 5.383304 1.086923 13 H 1.086032 2.144441 2.610923 3.450224 2.169453 14 H 4.183373 3.261968 2.027038 1.092653 5.480893 15 H 3.228931 2.675184 2.091447 1.099056 4.390623 16 H 3.817637 2.666706 2.095815 1.098793 4.831825 6 7 8 9 10 6 C 0.000000 7 C 1.396932 0.000000 8 C 2.421972 1.395314 0.000000 9 H 3.412581 2.166177 1.086355 0.000000 10 H 2.157254 1.086934 2.151258 2.493644 0.000000 11 H 1.086470 2.157554 3.406091 4.311956 2.486502 12 H 2.156963 3.402287 3.880739 4.966761 4.302139 13 H 3.413987 3.879215 3.399941 4.284878 4.966062 14 H 5.979525 5.372032 4.041113 3.889063 6.122746 15 H 4.987557 4.646856 3.573866 3.799640 5.493082 16 H 4.970060 4.151234 2.908379 2.622984 4.742467 11 12 13 14 15 11 H 0.000000 12 H 2.486641 0.000000 13 H 4.314615 2.498824 0.000000 14 H 7.053066 6.291359 4.139442 0.000000 15 H 5.999520 5.102427 3.198521 1.788511 0.000000 16 H 5.980576 5.776269 4.199523 1.786769 1.785917 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8250951 1.5465960 1.2506930 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9175590940 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.72D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.001602 0.000600 -0.014354 Rot= 1.000000 0.000335 -0.000797 -0.000035 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766568771 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000487255 0.000146678 0.000024434 2 6 -0.000837760 -0.001461907 0.000599598 3 8 0.000333314 0.000540821 -0.001105655 4 6 -0.000059249 0.000049581 0.000381053 5 6 -0.000024073 0.000006200 0.000094143 6 6 -0.000098694 -0.000073677 -0.000096403 7 6 0.000169861 0.000143430 0.000150788 8 6 -0.000027628 0.000628941 -0.000174998 9 1 -0.000128079 0.000026291 0.000030415 10 1 -0.000001903 -0.000013589 0.000012590 11 1 0.000008401 0.000023732 0.000003012 12 1 0.000032879 -0.000002576 0.000012253 13 1 0.000033763 0.000067888 0.000034471 14 1 -0.000029237 0.000017035 0.000037583 15 1 -0.000021888 -0.000085070 0.000039093 16 1 0.000163039 -0.000013776 -0.000042378 ------------------------------------------------------------------- Cartesian Forces: Max 0.001461907 RMS 0.000348685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000721832 RMS 0.000179981 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 30 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00373 0.01690 0.02031 0.02109 0.02161 Eigenvalues --- 0.02210 0.02348 0.02486 0.02770 0.02881 Eigenvalues --- 0.10168 0.10613 0.12319 0.14139 0.15798 Eigenvalues --- 0.15844 0.15992 0.16849 0.18273 0.19480 Eigenvalues --- 0.21474 0.22162 0.22214 0.24778 0.26192 Eigenvalues --- 0.33228 0.33664 0.34740 0.34940 0.35175 Eigenvalues --- 0.35185 0.35288 0.35456 0.35594 0.39331 Eigenvalues --- 0.41409 0.42556 0.46399 0.46949 0.48358 Eigenvalues --- 0.505701000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.58849368D-05 EMin= 3.73233926D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00454578 RMS(Int)= 0.00002387 Iteration 2 RMS(Cart)= 0.00003407 RMS(Int)= 0.00001406 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001406 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63977 -0.00027 0.00000 -0.00042 -0.00041 2.63936 R2 2.63787 0.00001 0.00000 0.00007 0.00007 2.63794 R3 2.05230 -0.00002 0.00000 -0.00012 -0.00012 2.05218 R4 2.61073 -0.00006 0.00000 -0.00056 -0.00056 2.61017 R5 2.64194 0.00022 0.00000 0.00032 0.00032 2.64226 R6 2.69209 0.00010 0.00000 -0.00021 -0.00021 2.69187 R7 2.06482 -0.00002 0.00000 -0.00006 -0.00006 2.06475 R8 2.07691 -0.00008 0.00000 -0.00020 -0.00020 2.07671 R9 2.07642 -0.00010 0.00000 -0.00034 -0.00034 2.07608 R10 2.63881 0.00005 0.00000 0.00001 0.00001 2.63882 R11 2.05399 -0.00002 0.00000 -0.00002 -0.00002 2.05397 R12 2.63982 0.00010 0.00000 0.00030 0.00029 2.64011 R13 2.05313 0.00000 0.00000 -0.00002 -0.00002 2.05311 R14 2.63676 -0.00014 0.00000 -0.00025 -0.00025 2.63651 R15 2.05401 0.00000 0.00000 0.00000 0.00000 2.05401 R16 2.05291 0.00001 0.00000 0.00004 0.00004 2.05296 A1 2.08900 -0.00008 0.00000 -0.00021 -0.00020 2.08879 A2 2.07574 -0.00001 0.00000 -0.00056 -0.00056 2.07518 A3 2.11838 0.00009 0.00000 0.00076 0.00076 2.11913 A4 2.08202 -0.00072 0.00000 -0.00340 -0.00345 2.07856 A5 2.09975 0.00012 0.00000 0.00051 0.00047 2.10022 A6 2.10006 0.00062 0.00000 0.00380 0.00374 2.10380 A7 1.99873 0.00059 0.00000 0.00264 0.00264 2.00137 A8 1.85923 -0.00002 0.00000 -0.00037 -0.00037 1.85886 A9 1.94231 -0.00009 0.00000 -0.00081 -0.00081 1.94149 A10 1.94887 0.00021 0.00000 0.00148 0.00148 1.95036 A11 1.90903 0.00001 0.00000 0.00024 0.00024 1.90927 A12 1.90662 -0.00010 0.00000 -0.00072 -0.00072 1.90590 A13 1.89711 -0.00001 0.00000 0.00014 0.00014 1.89725 A14 2.09950 0.00006 0.00000 0.00010 0.00009 2.09959 A15 2.08801 -0.00006 0.00000 -0.00020 -0.00020 2.08781 A16 2.09568 0.00000 0.00000 0.00010 0.00010 2.09579 A17 2.08979 -0.00003 0.00000 -0.00015 -0.00016 2.08963 A18 2.09688 0.00002 0.00000 0.00015 0.00015 2.09703 A19 2.09648 0.00001 0.00000 0.00002 0.00002 2.09650 A20 2.09987 -0.00003 0.00000 0.00026 0.00026 2.10013 A21 2.09536 0.00002 0.00000 0.00000 0.00000 2.09536 A22 2.08792 0.00000 0.00000 -0.00026 -0.00026 2.08767 A23 2.08841 -0.00005 0.00000 -0.00044 -0.00044 2.08797 A24 2.08132 0.00016 0.00000 0.00160 0.00160 2.08292 A25 2.11333 -0.00011 0.00000 -0.00118 -0.00119 2.11215 D1 3.09178 0.00023 0.00000 0.00899 0.00896 3.10074 D2 0.00603 -0.00021 0.00000 -0.01000 -0.00999 -0.00397 D3 -0.03717 0.00023 0.00000 0.00949 0.00946 -0.02771 D4 -3.12292 -0.00021 0.00000 -0.00950 -0.00949 -3.13241 D5 0.00297 0.00010 0.00000 0.00497 0.00497 0.00793 D6 -3.13695 0.00005 0.00000 0.00235 0.00235 -3.13460 D7 3.13160 0.00009 0.00000 0.00445 0.00444 3.13604 D8 -0.00832 0.00005 0.00000 0.00183 0.00183 -0.00649 D9 1.82212 0.00010 0.00000 0.00000 0.00000 1.82212 D10 -1.37532 0.00052 0.00000 0.01889 0.01889 -1.35644 D11 -0.00981 0.00018 0.00000 0.00878 0.00878 -0.00102 D12 3.11531 0.00016 0.00000 0.00712 0.00713 3.12245 D13 -3.09497 -0.00022 0.00000 -0.01018 -0.01021 -3.10519 D14 0.03014 -0.00024 0.00000 -0.01183 -0.01186 0.01828 D15 3.12533 -0.00001 0.00000 -0.00338 -0.00338 3.12195 D16 -1.07834 -0.00006 0.00000 -0.00376 -0.00376 -1.08211 D17 1.04506 0.00001 0.00000 -0.00311 -0.00311 1.04195 D18 -0.00811 0.00004 0.00000 0.00122 0.00123 -0.00689 D19 -3.14045 -0.00003 0.00000 -0.00149 -0.00148 3.14125 D20 3.13180 0.00009 0.00000 0.00386 0.00385 3.13565 D21 -0.00054 0.00001 0.00000 0.00114 0.00114 0.00060 D22 0.00430 -0.00008 0.00000 -0.00245 -0.00245 0.00185 D23 -3.12846 -0.00006 0.00000 -0.00277 -0.00278 -3.13124 D24 3.13664 0.00000 0.00000 0.00026 0.00026 3.13690 D25 0.00388 0.00002 0.00000 -0.00006 -0.00006 0.00381 D26 0.00462 -0.00003 0.00000 -0.00253 -0.00253 0.00208 D27 -3.12019 -0.00001 0.00000 -0.00087 -0.00088 -3.12107 D28 3.13742 -0.00005 0.00000 -0.00221 -0.00221 3.13521 D29 0.01261 -0.00003 0.00000 -0.00055 -0.00056 0.01205 Item Value Threshold Converged? Maximum Force 0.000722 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.016629 0.001800 NO RMS Displacement 0.004537 0.001200 NO Predicted change in Energy=-1.796649D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.127869 -0.659870 -0.285975 2 6 0 0.114826 -0.458413 1.074634 3 8 0 1.344821 -0.808569 1.596491 4 6 0 2.211317 0.289753 1.864833 5 6 0 -1.382803 -0.356210 -0.816605 6 6 0 -2.389748 0.155575 0.004418 7 6 0 -2.139871 0.355857 1.364307 8 6 0 -0.890203 0.049259 1.903620 9 1 0 -0.689633 0.182748 2.962944 10 1 0 -2.922813 0.744870 2.010141 11 1 0 -3.365501 0.391385 -0.411143 12 1 0 -1.572706 -0.519491 -1.874269 13 1 0 0.666632 -1.063385 -0.906679 14 1 0 3.126207 -0.132632 2.287191 15 1 0 2.454062 0.839387 0.944690 16 1 0 1.769523 0.989737 2.587184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396690 0.000000 3 O 2.394704 1.381243 0.000000 4 C 3.316558 2.362085 1.424477 0.000000 5 C 1.395936 2.414564 3.669822 4.530462 0.000000 6 C 2.421854 2.791995 4.172682 4.964772 1.396403 7 C 2.793436 2.414664 3.681423 4.380381 2.415899 8 C 2.424529 1.398224 2.413613 3.111072 2.794044 9 H 3.403096 2.150339 2.643653 3.103677 3.880200 10 H 3.880355 3.398575 4.560370 5.156310 3.402131 11 H 3.406327 3.878448 5.259050 6.024226 2.157403 12 H 2.151729 3.398164 4.543315 5.380948 1.086912 13 H 1.085969 2.143847 2.605903 3.449393 2.169884 14 H 4.181887 3.262644 2.026646 1.092620 5.478568 15 H 3.229346 2.678283 2.090698 1.098948 4.387841 16 H 3.817898 2.668889 2.096604 1.098613 4.830581 6 7 8 9 10 6 C 0.000000 7 C 1.397086 0.000000 8 C 2.422170 1.395181 0.000000 9 H 3.412332 2.165364 1.086378 0.000000 10 H 2.157395 1.086936 2.150982 2.492170 0.000000 11 H 1.086457 2.157696 3.406211 4.311411 2.486672 12 H 2.157021 3.402394 3.880945 4.967051 4.302330 13 H 3.414297 3.879186 3.399925 4.285590 4.966058 14 H 5.976611 5.368605 4.038782 3.888025 6.118612 15 H 4.981387 4.638330 3.567627 3.793065 5.482235 16 H 4.966493 4.144948 2.902741 2.615316 4.734021 11 12 13 14 15 11 H 0.000000 12 H 2.486875 0.000000 13 H 4.315090 2.499337 0.000000 14 H 7.049672 6.288656 4.137223 0.000000 15 H 5.992187 5.099798 3.200471 1.788549 0.000000 16 H 5.976325 5.775191 4.199852 1.786141 1.785773 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8191897 1.5480792 1.2516988 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9516203702 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.73D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000217 -0.002690 -0.001141 Rot= 1.000000 0.000049 -0.000172 0.000067 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766586785 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000123796 -0.000290992 0.000037744 2 6 0.000127260 0.000427088 0.000061379 3 8 0.000091825 -0.000129896 -0.000382019 4 6 -0.000115065 -0.000007129 0.000297266 5 6 0.000011021 -0.000006111 0.000004368 6 6 -0.000011391 0.000010081 -0.000003757 7 6 0.000005274 -0.000000732 -0.000007106 8 6 0.000008681 -0.000004571 0.000000999 9 1 -0.000004549 0.000006213 -0.000003292 10 1 -0.000001358 0.000006925 -0.000000537 11 1 0.000002174 0.000005822 0.000002949 12 1 -0.000002070 0.000004179 -0.000002644 13 1 -0.000005331 -0.000002158 0.000004192 14 1 0.000004489 -0.000003727 -0.000001502 15 1 0.000005873 -0.000006982 -0.000003542 16 1 0.000006963 -0.000008010 -0.000004500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427088 RMS 0.000109716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000434884 RMS 0.000068286 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 30 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.80D-05 DEPred=-1.80D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.56D-02 DXNew= 5.0454D-01 1.0678D-01 Trust test= 1.00D+00 RLast= 3.56D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00373 0.01689 0.02030 0.02111 0.02162 Eigenvalues --- 0.02209 0.02353 0.02495 0.02770 0.02886 Eigenvalues --- 0.10169 0.10608 0.12313 0.14139 0.15783 Eigenvalues --- 0.15844 0.15992 0.16849 0.18233 0.19472 Eigenvalues --- 0.21483 0.22149 0.22231 0.24614 0.26188 Eigenvalues --- 0.33240 0.33662 0.34744 0.34946 0.35177 Eigenvalues --- 0.35185 0.35288 0.35465 0.35592 0.39334 Eigenvalues --- 0.41421 0.42557 0.46409 0.46968 0.48358 Eigenvalues --- 0.505711000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.46462964D-08 EMin= 3.73248981D-03 Quartic linear search produced a step of 0.00389. Iteration 1 RMS(Cart)= 0.00020216 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63936 0.00002 0.00000 0.00006 0.00006 2.63942 R2 2.63794 -0.00001 0.00000 -0.00002 -0.00002 2.63791 R3 2.05218 0.00000 0.00000 -0.00001 -0.00001 2.05217 R4 2.61017 -0.00001 0.00000 -0.00006 -0.00006 2.61011 R5 2.64226 0.00000 0.00000 -0.00002 -0.00002 2.64224 R6 2.69187 -0.00001 0.00000 -0.00004 -0.00004 2.69183 R7 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R8 2.07671 0.00000 0.00000 0.00001 0.00001 2.07672 R9 2.07608 -0.00001 0.00000 -0.00002 -0.00002 2.07606 R10 2.63882 0.00000 0.00000 0.00002 0.00002 2.63883 R11 2.05397 0.00000 0.00000 0.00001 0.00001 2.05397 R12 2.64011 0.00000 0.00000 -0.00002 -0.00002 2.64009 R13 2.05311 0.00000 0.00000 -0.00001 -0.00001 2.05310 R14 2.63651 0.00001 0.00000 0.00002 0.00002 2.63653 R15 2.05401 0.00000 0.00000 0.00001 0.00001 2.05402 R16 2.05296 0.00000 0.00000 -0.00001 -0.00001 2.05295 A1 2.08879 0.00001 0.00000 0.00003 0.00003 2.08882 A2 2.07518 0.00000 0.00000 -0.00001 -0.00001 2.07517 A3 2.11913 0.00000 0.00000 -0.00002 -0.00001 2.11912 A4 2.07856 0.00000 -0.00001 -0.00001 -0.00003 2.07854 A5 2.10022 -0.00001 0.00000 -0.00004 -0.00004 2.10018 A6 2.10380 0.00001 0.00001 0.00005 0.00006 2.10386 A7 2.00137 0.00007 0.00001 0.00025 0.00027 2.00164 A8 1.85886 0.00001 0.00000 0.00000 0.00000 1.85886 A9 1.94149 0.00000 0.00000 0.00000 -0.00001 1.94149 A10 1.95036 0.00000 0.00001 0.00004 0.00004 1.95040 A11 1.90927 -0.00001 0.00000 -0.00005 -0.00005 1.90922 A12 1.90590 0.00000 0.00000 -0.00001 -0.00001 1.90589 A13 1.89725 0.00000 0.00000 0.00001 0.00001 1.89727 A14 2.09959 0.00000 0.00000 0.00000 0.00000 2.09959 A15 2.08781 0.00000 0.00000 0.00000 0.00000 2.08781 A16 2.09579 0.00000 0.00000 -0.00001 -0.00001 2.09578 A17 2.08963 -0.00001 0.00000 -0.00003 -0.00003 2.08960 A18 2.09703 0.00001 0.00000 0.00003 0.00003 2.09706 A19 2.09650 0.00000 0.00000 0.00000 0.00000 2.09651 A20 2.10013 0.00001 0.00000 0.00004 0.00004 2.10017 A21 2.09536 -0.00001 0.00000 -0.00002 -0.00002 2.09534 A22 2.08767 0.00000 0.00000 -0.00002 -0.00002 2.08764 A23 2.08797 0.00000 0.00000 0.00000 0.00000 2.08797 A24 2.08292 0.00001 0.00001 0.00004 0.00005 2.08297 A25 2.11215 -0.00001 0.00000 -0.00005 -0.00005 2.11210 D1 3.10074 -0.00007 0.00003 -0.00011 -0.00008 3.10066 D2 -0.00397 0.00006 -0.00004 -0.00001 -0.00005 -0.00401 D3 -0.02771 -0.00008 0.00004 -0.00009 -0.00005 -0.02776 D4 -3.13241 0.00005 -0.00004 0.00001 -0.00002 -3.13244 D5 0.00793 -0.00002 0.00002 0.00000 0.00002 0.00795 D6 -3.13460 -0.00002 0.00001 -0.00003 -0.00002 -3.13462 D7 3.13604 -0.00002 0.00002 -0.00002 -0.00001 3.13603 D8 -0.00649 -0.00001 0.00001 -0.00006 -0.00005 -0.00654 D9 1.82212 0.00043 0.00000 0.00000 0.00000 1.82212 D10 -1.35644 0.00030 0.00007 -0.00010 -0.00003 -1.35647 D11 -0.00102 -0.00006 0.00003 0.00002 0.00005 -0.00097 D12 3.12245 -0.00005 0.00003 0.00006 0.00009 3.12253 D13 -3.10519 0.00007 -0.00004 0.00012 0.00008 -3.10510 D14 0.01828 0.00008 -0.00005 0.00016 0.00012 0.01840 D15 3.12195 0.00000 -0.00001 0.00002 0.00001 3.12196 D16 -1.08211 0.00000 -0.00001 -0.00004 -0.00005 -1.08216 D17 1.04195 0.00000 -0.00001 0.00001 -0.00001 1.04194 D18 -0.00689 -0.00001 0.00000 0.00000 0.00001 -0.00688 D19 3.14125 0.00000 -0.00001 0.00001 0.00000 3.14126 D20 3.13565 -0.00002 0.00001 0.00004 0.00005 3.13571 D21 0.00060 0.00000 0.00000 0.00004 0.00005 0.00065 D22 0.00185 0.00001 -0.00001 0.00000 -0.00001 0.00184 D23 -3.13124 0.00002 -0.00001 -0.00001 -0.00002 -3.13126 D24 3.13690 0.00000 0.00000 0.00000 0.00000 3.13690 D25 0.00381 0.00000 0.00000 -0.00002 -0.00002 0.00379 D26 0.00208 0.00002 -0.00001 -0.00001 -0.00002 0.00206 D27 -3.12107 0.00002 0.00000 -0.00006 -0.00006 -3.12113 D28 3.13521 0.00002 -0.00001 0.00000 -0.00001 3.13520 D29 0.01205 0.00001 0.00000 -0.00004 -0.00004 0.01201 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000750 0.001800 YES RMS Displacement 0.000202 0.001200 YES Predicted change in Energy=-1.272590D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3967 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3959 -DE/DX = 0.0 ! ! R3 R(1,13) 1.086 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3812 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3982 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4245 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0926 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0989 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0986 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3964 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0869 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3971 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0865 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3952 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0864 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.679 -DE/DX = 0.0 ! ! A2 A(2,1,13) 118.8991 -DE/DX = 0.0 ! ! A3 A(5,1,13) 121.4174 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.093 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.334 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.5389 -DE/DX = 0.0 ! ! A7 A(2,3,4) 114.6701 -DE/DX = 0.0001 ! ! A8 A(3,4,14) 106.5048 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.2394 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.7472 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.3931 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.2003 -DE/DX = 0.0 ! ! A13 A(15,4,16) 108.7046 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.2976 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.6227 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0797 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.7271 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.1511 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.1207 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.3287 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0551 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.6144 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.6321 -DE/DX = 0.0 ! ! A24 A(2,8,9) 119.3425 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.017 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 177.6591 -DE/DX = -0.0001 ! ! D2 D(5,1,2,8) -0.2272 -DE/DX = 0.0001 ! ! D3 D(13,1,2,3) -1.5878 -DE/DX = -0.0001 ! ! D4 D(13,1,2,8) -179.4741 -DE/DX = 0.0001 ! ! D5 D(2,1,5,6) 0.4546 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) -179.5994 -DE/DX = 0.0 ! ! D7 D(13,1,5,6) 179.682 -DE/DX = 0.0 ! ! D8 D(13,1,5,12) -0.372 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 104.4 -DE/DX = 0.0004 ! ! D10 D(8,2,3,4) -77.7182 -DE/DX = 0.0003 ! ! D11 D(1,2,8,7) -0.0585 -DE/DX = -0.0001 ! ! D12 D(1,2,8,9) 178.903 -DE/DX = -0.0001 ! ! D13 D(3,2,8,7) -177.9141 -DE/DX = 0.0001 ! ! D14 D(3,2,8,9) 1.0475 -DE/DX = 0.0001 ! ! D15 D(2,3,4,14) 178.8746 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -62.0002 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 59.6993 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) -0.3945 -DE/DX = 0.0 ! ! D19 D(1,5,6,11) 179.9805 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.6597 -DE/DX = 0.0 ! ! D21 D(12,5,6,11) 0.0346 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.1059 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) -179.4068 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) 179.7311 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.2184 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) 0.1194 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) -178.8244 -DE/DX = 0.0 ! ! D28 D(10,7,8,2) 179.6342 -DE/DX = 0.0 ! ! D29 D(10,7,8,9) 0.6904 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01642378 RMS(Int)= 0.00480888 Iteration 2 RMS(Cart)= 0.00017467 RMS(Int)= 0.00480680 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00480680 Iteration 1 RMS(Cart)= 0.00672782 RMS(Int)= 0.00196921 Iteration 2 RMS(Cart)= 0.00275611 RMS(Int)= 0.00219439 Iteration 3 RMS(Cart)= 0.00112891 RMS(Int)= 0.00239603 Iteration 4 RMS(Cart)= 0.00046240 RMS(Int)= 0.00249218 Iteration 5 RMS(Cart)= 0.00018940 RMS(Int)= 0.00253353 Iteration 6 RMS(Cart)= 0.00007758 RMS(Int)= 0.00255077 Iteration 7 RMS(Cart)= 0.00003178 RMS(Int)= 0.00255788 Iteration 8 RMS(Cart)= 0.00001302 RMS(Int)= 0.00256080 Iteration 9 RMS(Cart)= 0.00000533 RMS(Int)= 0.00256200 Iteration 10 RMS(Cart)= 0.00000218 RMS(Int)= 0.00256249 Iteration 11 RMS(Cart)= 0.00000089 RMS(Int)= 0.00256269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.135028 -0.667489 -0.301733 2 6 0 0.124638 -0.448379 1.053153 3 8 0 1.355887 -0.805376 1.567288 4 6 0 2.208306 0.290790 1.885187 5 6 0 -1.395509 -0.368450 -0.821705 6 6 0 -2.393101 0.152421 0.004849 7 6 0 -2.128749 0.364397 1.360119 8 6 0 -0.873396 0.062448 1.888790 9 1 0 -0.662580 0.203152 2.945189 10 1 0 -2.905157 0.757950 2.011081 11 1 0 -3.373392 0.384115 -0.402259 12 1 0 -1.597368 -0.543468 -1.875283 13 1 0 0.651561 -1.079892 -0.926657 14 1 0 3.125764 -0.138214 2.295141 15 1 0 2.449592 0.880302 0.989582 16 1 0 1.754774 0.955694 2.633038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396836 0.000000 3 O 2.394803 1.381215 0.000000 4 C 3.345465 2.362272 1.424521 0.000000 5 C 1.395925 2.415021 3.669928 4.555145 0.000000 6 C 2.421804 2.792653 4.172949 4.972702 1.396313 7 C 2.793110 2.415075 3.681573 4.369344 2.415587 8 C 2.424126 1.398322 2.413749 3.090152 2.793754 9 H 3.402767 2.150350 2.643851 3.061580 3.879871 10 H 3.880025 3.398898 4.560420 5.136301 3.401836 11 H 3.406314 3.879108 5.259285 6.032949 2.157385 12 H 2.151715 3.398542 4.543304 5.414821 1.086925 13 H 1.085969 2.143853 2.605992 3.494094 2.169714 14 H 4.201982 3.262743 2.026657 1.092627 5.496330 15 H 3.277715 2.678590 2.090800 1.099023 4.430004 16 H 3.849540 2.669233 2.096736 1.098667 4.859309 6 7 8 9 10 6 C 0.000000 7 C 1.396987 0.000000 8 C 2.422155 1.395199 0.000000 9 H 3.412165 2.165201 1.086378 0.000000 10 H 2.157274 1.086942 2.150984 2.491888 0.000000 11 H 1.086457 2.157661 3.406223 4.311224 2.486605 12 H 2.156931 3.402119 3.880660 4.966711 4.302072 13 H 3.414127 3.878845 3.399585 4.285365 4.965703 14 H 5.982288 5.360670 4.024756 3.858839 6.103753 15 H 4.995116 4.622192 3.538320 3.737451 5.452684 16 H 4.975690 4.129372 2.873860 2.550953 4.705411 11 12 13 14 15 11 H 0.000000 12 H 2.486860 0.000000 13 H 4.314923 2.499065 0.000000 14 H 7.056048 6.313845 4.169942 0.000000 15 H 6.007542 5.158727 3.278299 1.788593 0.000000 16 H 5.986469 5.814577 4.246424 1.786174 1.785890 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8336144 1.5468367 1.2482624 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9086289359 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.72D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.001661 0.001294 -0.014377 Rot= 1.000000 0.000342 -0.000807 -0.000096 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766622025 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000443205 0.000050718 0.000020960 2 6 -0.000771986 -0.001342354 0.000676021 3 8 0.000317039 0.000561875 -0.001250661 4 6 -0.000074589 0.000054839 0.000482554 5 6 0.000004530 0.000009128 0.000106654 6 6 -0.000118176 -0.000069908 -0.000087777 7 6 0.000170871 0.000126281 0.000134965 8 6 -0.000030829 0.000618235 -0.000176088 9 1 -0.000155108 0.000033809 0.000025354 10 1 0.000001071 -0.000010432 0.000014099 11 1 0.000010011 0.000026743 0.000001740 12 1 0.000034476 -0.000003328 0.000012761 13 1 0.000026526 0.000060488 0.000022377 14 1 -0.000033859 0.000012258 0.000035076 15 1 -0.000016496 -0.000088031 0.000047392 16 1 0.000193314 -0.000040321 -0.000065427 ------------------------------------------------------------------- Cartesian Forces: Max 0.001342354 RMS 0.000350029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000780885 RMS 0.000197152 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 31 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00373 0.01689 0.02030 0.02111 0.02162 Eigenvalues --- 0.02209 0.02353 0.02495 0.02770 0.02886 Eigenvalues --- 0.10169 0.10607 0.12313 0.14140 0.15783 Eigenvalues --- 0.15843 0.15992 0.16848 0.18231 0.19471 Eigenvalues --- 0.21476 0.22149 0.22217 0.24605 0.26187 Eigenvalues --- 0.33240 0.33662 0.34744 0.34946 0.35177 Eigenvalues --- 0.35185 0.35288 0.35465 0.35592 0.39334 Eigenvalues --- 0.41419 0.42555 0.46409 0.46967 0.48357 Eigenvalues --- 0.505701000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.65511649D-05 EMin= 3.73244575D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00448590 RMS(Int)= 0.00002633 Iteration 2 RMS(Cart)= 0.00003884 RMS(Int)= 0.00001410 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001410 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63964 -0.00025 0.00000 -0.00029 -0.00028 2.63936 R2 2.63792 -0.00001 0.00000 -0.00003 -0.00003 2.63788 R3 2.05218 -0.00002 0.00000 -0.00011 -0.00011 2.05207 R4 2.61012 -0.00007 0.00000 -0.00071 -0.00071 2.60941 R5 2.64245 0.00025 0.00000 0.00034 0.00034 2.64279 R6 2.69195 0.00012 0.00000 -0.00024 -0.00024 2.69171 R7 2.06477 -0.00002 0.00000 -0.00008 -0.00008 2.06468 R8 2.07685 -0.00009 0.00000 -0.00025 -0.00025 2.07661 R9 2.07618 -0.00015 0.00000 -0.00047 -0.00047 2.07571 R10 2.63865 0.00005 0.00000 0.00004 0.00004 2.63869 R11 2.05399 -0.00002 0.00000 -0.00002 -0.00002 2.05397 R12 2.63992 0.00009 0.00000 0.00023 0.00023 2.64015 R13 2.05311 0.00000 0.00000 -0.00003 -0.00003 2.05308 R14 2.63654 -0.00013 0.00000 -0.00020 -0.00020 2.63634 R15 2.05402 0.00000 0.00000 0.00000 0.00000 2.05403 R16 2.05296 0.00000 0.00000 0.00001 0.00001 2.05297 A1 2.08928 -0.00007 0.00000 -0.00014 -0.00013 2.08914 A2 2.07498 0.00000 0.00000 -0.00048 -0.00048 2.07449 A3 2.11887 0.00007 0.00000 0.00062 0.00061 2.11948 A4 2.07856 -0.00078 0.00000 -0.00370 -0.00375 2.07481 A5 2.09934 0.00010 0.00000 0.00039 0.00035 2.09969 A6 2.10391 0.00070 0.00000 0.00421 0.00416 2.10807 A7 2.00160 0.00074 0.00000 0.00353 0.00353 2.00513 A8 1.85882 -0.00003 0.00000 -0.00051 -0.00051 1.85830 A9 1.94150 -0.00008 0.00000 -0.00071 -0.00071 1.94079 A10 1.95043 0.00022 0.00000 0.00160 0.00160 1.95203 A11 1.90923 0.00000 0.00000 0.00022 0.00022 1.90945 A12 1.90588 -0.00011 0.00000 -0.00082 -0.00082 1.90505 A13 1.89727 -0.00001 0.00000 0.00018 0.00018 1.89746 A14 2.09964 0.00007 0.00000 0.00015 0.00014 2.09979 A15 2.08779 -0.00007 0.00000 -0.00024 -0.00024 2.08755 A16 2.09575 0.00000 0.00000 0.00009 0.00009 2.09584 A17 2.08942 -0.00004 0.00000 -0.00026 -0.00026 2.08916 A18 2.09714 0.00002 0.00000 0.00018 0.00018 2.09732 A19 2.09659 0.00001 0.00000 0.00010 0.00010 2.09670 A20 2.10021 -0.00001 0.00000 0.00036 0.00036 2.10058 A21 2.09530 0.00002 0.00000 0.00001 0.00001 2.09531 A22 2.08763 0.00000 0.00000 -0.00037 -0.00037 2.08726 A23 2.08842 -0.00005 0.00000 -0.00044 -0.00043 2.08798 A24 2.08279 0.00019 0.00000 0.00186 0.00185 2.08465 A25 2.11185 -0.00014 0.00000 -0.00144 -0.00144 2.11040 D1 3.09056 0.00020 0.00000 0.00879 0.00875 3.09931 D2 0.00505 -0.00018 0.00000 -0.00974 -0.00973 -0.00468 D3 -0.03911 0.00020 0.00000 0.00930 0.00927 -0.02984 D4 -3.12463 -0.00018 0.00000 -0.00922 -0.00921 -3.13384 D5 0.00437 0.00009 0.00000 0.00478 0.00477 0.00914 D6 -3.13706 0.00004 0.00000 0.00224 0.00224 -3.13482 D7 3.13373 0.00008 0.00000 0.00424 0.00423 3.13796 D8 -0.00769 0.00004 0.00000 0.00170 0.00170 -0.00599 D9 1.88495 0.00022 0.00000 0.00000 0.00000 1.88495 D10 -1.31287 0.00059 0.00000 0.01845 0.01845 -1.29442 D11 -0.01005 0.00015 0.00000 0.00865 0.00865 -0.00140 D12 3.11465 0.00013 0.00000 0.00704 0.00705 3.12170 D13 -3.09475 -0.00019 0.00000 -0.00989 -0.00993 -3.10468 D14 0.02996 -0.00021 0.00000 -0.01150 -0.01154 0.01842 D15 3.12196 0.00000 0.00000 -0.00165 -0.00166 3.12030 D16 -1.08217 -0.00006 0.00000 -0.00210 -0.00210 -1.08426 D17 1.04197 0.00002 0.00000 -0.00124 -0.00124 1.04074 D18 -0.00870 0.00004 0.00000 0.00123 0.00124 -0.00746 D19 -3.14135 -0.00003 0.00000 -0.00152 -0.00151 3.14033 D20 3.13272 0.00008 0.00000 0.00378 0.00378 3.13650 D21 0.00007 0.00001 0.00000 0.00103 0.00103 0.00110 D22 0.00364 -0.00007 0.00000 -0.00233 -0.00233 0.00132 D23 -3.12825 -0.00005 0.00000 -0.00281 -0.00281 -3.13107 D24 3.13629 0.00000 0.00000 0.00042 0.00042 3.13672 D25 0.00440 0.00002 0.00000 -0.00006 -0.00007 0.00433 D26 0.00569 -0.00003 0.00000 -0.00259 -0.00260 0.00309 D27 -3.11873 -0.00001 0.00000 -0.00098 -0.00100 -3.11973 D28 3.13763 -0.00004 0.00000 -0.00211 -0.00211 3.13552 D29 0.01321 -0.00003 0.00000 -0.00050 -0.00051 0.01270 Item Value Threshold Converged? Maximum Force 0.000781 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.014833 0.001800 NO RMS Displacement 0.004480 0.001200 NO Predicted change in Energy=-1.829900D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.135255 -0.670565 -0.301185 2 6 0 0.122794 -0.456229 1.054619 3 8 0 1.358570 -0.806142 1.561704 4 6 0 2.206472 0.291737 1.885147 5 6 0 -1.395431 -0.370452 -0.821231 6 6 0 -2.392512 0.152064 0.004936 7 6 0 -2.127160 0.365946 1.359835 8 6 0 -0.872705 0.061845 1.889120 9 1 0 -0.662735 0.205536 2.945291 10 1 0 -2.902172 0.763237 2.010192 11 1 0 -3.372136 0.385919 -0.402497 12 1 0 -1.596595 -0.543776 -1.875213 13 1 0 0.652403 -1.080603 -0.926215 14 1 0 3.126680 -0.136227 2.289874 15 1 0 2.442733 0.887754 0.992673 16 1 0 1.753289 0.949955 2.638733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396687 0.000000 3 O 2.391704 1.380838 0.000000 4 C 3.345109 2.364517 1.424392 0.000000 5 C 1.395907 2.414783 3.667795 4.553754 0.000000 6 C 2.421907 2.792601 4.172805 4.970448 1.396333 7 C 2.793031 2.414834 3.683049 4.365985 2.415524 8 C 2.424395 1.398503 2.416441 3.087749 2.793944 9 H 3.403732 2.151657 2.650185 3.060014 3.880114 10 H 3.879959 3.398623 4.562676 5.131880 3.401834 11 H 3.406438 3.879039 5.259151 6.030179 2.157498 12 H 2.151547 3.398218 4.540290 5.413105 1.086917 13 H 1.085910 2.143370 2.600719 3.493165 2.170014 14 H 4.199920 3.263676 2.026137 1.092584 5.493935 15 H 3.278482 2.681836 2.090093 1.098893 4.427734 16 H 3.851727 2.673065 2.097539 1.098416 4.860993 6 7 8 9 10 6 C 0.000000 7 C 1.397107 0.000000 8 C 2.422417 1.395091 0.000000 9 H 3.411843 2.164242 1.086384 0.000000 10 H 2.157391 1.086945 2.150662 2.490084 0.000000 11 H 1.086441 2.157818 3.406419 4.310577 2.486826 12 H 2.156998 3.402151 3.880850 4.966973 4.302231 13 H 3.414384 3.878724 3.399596 4.286292 4.965606 14 H 5.980429 5.359102 4.024290 3.860833 6.101992 15 H 4.989635 4.614218 3.532403 3.731229 5.442321 16 H 4.976060 4.127290 2.871672 2.546627 4.701409 11 12 13 14 15 11 H 0.000000 12 H 2.487121 0.000000 13 H 4.315308 2.499355 0.000000 14 H 7.053801 6.310576 4.166188 0.000000 15 H 6.000920 5.156570 3.280524 1.788589 0.000000 16 H 5.986418 5.816241 4.247819 1.785411 1.785698 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8290721 1.5478455 1.2488391 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9276560474 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.73D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000044 -0.002403 -0.001088 Rot= 1.000000 0.000101 -0.000158 0.000036 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766640438 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000163333 -0.000373123 0.000058627 2 6 0.000168225 0.000551951 0.000073700 3 8 0.000119242 -0.000158999 -0.000495490 4 6 -0.000155197 -0.000011492 0.000382055 5 6 0.000012006 -0.000005903 -0.000000639 6 6 -0.000012587 0.000010077 0.000000080 7 6 0.000001171 -0.000003518 -0.000011982 8 6 0.000024359 -0.000006611 0.000002611 9 1 -0.000007042 0.000006031 -0.000003813 10 1 -0.000001250 0.000008078 -0.000000141 11 1 0.000001241 0.000007220 0.000004834 12 1 -0.000002202 0.000003631 -0.000002159 13 1 -0.000003704 -0.000002721 0.000005260 14 1 0.000006342 -0.000005429 -0.000003490 15 1 0.000006487 -0.000007969 -0.000006544 16 1 0.000006243 -0.000011224 -0.000002911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000551951 RMS 0.000141780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000568297 RMS 0.000088831 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 31 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.84D-05 DEPred=-1.83D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.46D-02 DXNew= 5.0454D-01 1.0380D-01 Trust test= 1.01D+00 RLast= 3.46D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00373 0.01689 0.02028 0.02114 0.02162 Eigenvalues --- 0.02206 0.02355 0.02501 0.02770 0.02889 Eigenvalues --- 0.10171 0.10598 0.12305 0.14138 0.15758 Eigenvalues --- 0.15843 0.15992 0.16848 0.18199 0.19461 Eigenvalues --- 0.21483 0.22126 0.22232 0.24456 0.26187 Eigenvalues --- 0.33261 0.33659 0.34750 0.34953 0.35179 Eigenvalues --- 0.35185 0.35288 0.35474 0.35592 0.39337 Eigenvalues --- 0.41434 0.42557 0.46419 0.46993 0.48363 Eigenvalues --- 0.505721000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.36094800D-08 EMin= 3.73380171D-03 Quartic linear search produced a step of 0.00753. Iteration 1 RMS(Cart)= 0.00026735 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63936 0.00003 0.00000 0.00007 0.00007 2.63942 R2 2.63788 -0.00001 0.00000 -0.00003 -0.00003 2.63786 R3 2.05207 0.00000 0.00000 -0.00001 -0.00001 2.05206 R4 2.60941 -0.00002 -0.00001 -0.00007 -0.00007 2.60934 R5 2.64279 -0.00001 0.00000 -0.00004 -0.00004 2.64275 R6 2.69171 -0.00001 0.00000 -0.00004 -0.00004 2.69167 R7 2.06468 0.00000 0.00000 0.00001 0.00001 2.06469 R8 2.07661 0.00000 0.00000 0.00001 0.00001 2.07662 R9 2.07571 -0.00001 0.00000 -0.00001 -0.00002 2.07569 R10 2.63869 0.00000 0.00000 0.00002 0.00002 2.63871 R11 2.05397 0.00000 0.00000 0.00001 0.00001 2.05398 R12 2.64015 0.00000 0.00000 -0.00002 -0.00002 2.64013 R13 2.05308 0.00000 0.00000 -0.00001 -0.00001 2.05307 R14 2.63634 0.00001 0.00000 0.00003 0.00003 2.63637 R15 2.05403 0.00000 0.00000 0.00001 0.00001 2.05404 R16 2.05297 0.00000 0.00000 -0.00001 -0.00001 2.05296 A1 2.08914 0.00001 0.00000 0.00004 0.00004 2.08919 A2 2.07449 -0.00001 0.00000 -0.00003 -0.00003 2.07446 A3 2.11948 0.00000 0.00000 -0.00001 -0.00001 2.11947 A4 2.07481 0.00000 -0.00003 -0.00001 -0.00003 2.07477 A5 2.09969 -0.00001 0.00000 -0.00004 -0.00004 2.09965 A6 2.10807 0.00001 0.00003 0.00004 0.00008 2.10815 A7 2.00513 0.00005 0.00003 0.00019 0.00021 2.00534 A8 1.85830 0.00000 0.00000 0.00001 0.00000 1.85831 A9 1.94079 0.00000 -0.00001 -0.00001 -0.00001 1.94078 A10 1.95203 0.00000 0.00001 0.00001 0.00003 1.95206 A11 1.90945 -0.00001 0.00000 -0.00005 -0.00005 1.90940 A12 1.90505 0.00000 -0.00001 0.00000 -0.00001 1.90505 A13 1.89746 0.00001 0.00000 0.00004 0.00004 1.89749 A14 2.09979 0.00000 0.00000 -0.00001 -0.00001 2.09978 A15 2.08755 0.00000 0.00000 0.00001 0.00001 2.08756 A16 2.09584 0.00000 0.00000 0.00000 0.00000 2.09585 A17 2.08916 -0.00001 0.00000 -0.00003 -0.00003 2.08912 A18 2.09732 0.00001 0.00000 0.00003 0.00003 2.09735 A19 2.09670 0.00000 0.00000 0.00000 0.00000 2.09669 A20 2.10058 0.00001 0.00000 0.00005 0.00005 2.10063 A21 2.09531 -0.00001 0.00000 -0.00002 -0.00002 2.09529 A22 2.08726 0.00000 0.00000 -0.00003 -0.00003 2.08724 A23 2.08798 0.00000 0.00000 -0.00001 -0.00001 2.08797 A24 2.08465 0.00001 0.00001 0.00006 0.00008 2.08472 A25 2.11040 -0.00001 -0.00001 -0.00005 -0.00007 2.11034 D1 3.09931 -0.00009 0.00007 -0.00012 -0.00005 3.09926 D2 -0.00468 0.00008 -0.00007 -0.00004 -0.00012 -0.00480 D3 -0.02984 -0.00010 0.00007 -0.00004 0.00003 -0.02981 D4 -3.13384 0.00007 -0.00007 0.00003 -0.00004 -3.13388 D5 0.00914 -0.00003 0.00004 0.00002 0.00006 0.00919 D6 -3.13482 -0.00002 0.00002 0.00001 0.00003 -3.13479 D7 3.13796 -0.00002 0.00003 -0.00005 -0.00002 3.13794 D8 -0.00599 -0.00001 0.00001 -0.00006 -0.00005 -0.00604 D9 1.88495 0.00057 0.00000 0.00000 0.00000 1.88496 D10 -1.29442 0.00039 0.00014 -0.00008 0.00006 -1.29435 D11 -0.00140 -0.00008 0.00007 0.00004 0.00011 -0.00129 D12 3.12170 -0.00007 0.00005 0.00008 0.00013 3.12183 D13 -3.10468 0.00010 -0.00007 0.00012 0.00004 -3.10463 D14 0.01842 0.00011 -0.00009 0.00015 0.00007 0.01849 D15 3.12030 0.00001 -0.00001 0.00052 0.00051 3.12081 D16 -1.08426 0.00000 -0.00002 0.00046 0.00044 -1.08382 D17 1.04074 0.00000 -0.00001 0.00051 0.00050 1.04124 D18 -0.00746 -0.00002 0.00001 0.00000 0.00001 -0.00746 D19 3.14033 0.00000 -0.00001 -0.00001 -0.00002 3.14031 D20 3.13650 -0.00003 0.00003 0.00001 0.00004 3.13654 D21 0.00110 0.00000 0.00001 0.00001 0.00001 0.00112 D22 0.00132 0.00002 -0.00002 0.00000 -0.00001 0.00130 D23 -3.13107 0.00003 -0.00002 -0.00005 -0.00007 -3.13114 D24 3.13672 -0.00001 0.00000 0.00001 0.00001 3.13672 D25 0.00433 0.00000 0.00000 -0.00005 -0.00005 0.00429 D26 0.00309 0.00003 -0.00002 -0.00002 -0.00004 0.00305 D27 -3.11973 0.00002 -0.00001 -0.00006 -0.00007 -3.11979 D28 3.13552 0.00002 -0.00002 0.00003 0.00001 3.13553 D29 0.01270 0.00001 0.00000 -0.00001 -0.00001 0.01269 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000962 0.001800 YES RMS Displacement 0.000267 0.001200 YES Predicted change in Energy=-1.318061D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3967 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3959 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0859 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3808 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3985 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4244 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0926 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0989 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0984 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3963 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0869 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3971 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0864 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3951 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0864 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.6991 -DE/DX = 0.0 ! ! A2 A(2,1,13) 118.8597 -DE/DX = 0.0 ! ! A3 A(5,1,13) 121.4372 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.8776 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.3032 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.7835 -DE/DX = 0.0 ! ! A7 A(2,3,4) 114.8856 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.473 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.1993 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.8433 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.4035 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.1516 -DE/DX = 0.0 ! ! A13 A(15,4,16) 108.7162 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.3091 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.6078 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0831 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.6999 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.1673 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.1318 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.3541 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0524 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.5915 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.6327 -DE/DX = 0.0 ! ! A24 A(2,8,9) 119.4414 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.9172 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 177.5777 -DE/DX = -0.0001 ! ! D2 D(5,1,2,8) -0.2684 -DE/DX = 0.0001 ! ! D3 D(13,1,2,3) -1.7098 -DE/DX = -0.0001 ! ! D4 D(13,1,2,8) -179.5558 -DE/DX = 0.0001 ! ! D5 D(2,1,5,6) 0.5234 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) -179.6118 -DE/DX = 0.0 ! ! D7 D(13,1,5,6) 179.792 -DE/DX = 0.0 ! ! D8 D(13,1,5,12) -0.3433 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 108.0 -DE/DX = 0.0006 ! ! D10 D(8,2,3,4) -74.1647 -DE/DX = 0.0004 ! ! D11 D(1,2,8,7) -0.0803 -DE/DX = -0.0001 ! ! D12 D(1,2,8,9) 178.86 -DE/DX = -0.0001 ! ! D13 D(3,2,8,7) -177.8849 -DE/DX = 0.0001 ! ! D14 D(3,2,8,9) 1.0554 -DE/DX = 0.0001 ! ! D15 D(2,3,4,14) 178.7802 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -62.1237 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 59.6298 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) -0.4275 -DE/DX = 0.0 ! ! D19 D(1,5,6,11) 179.9274 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.7084 -DE/DX = 0.0 ! ! D21 D(12,5,6,11) 0.0633 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.0754 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) -179.3969 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) 179.7206 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.2483 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) 0.1772 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) -178.7471 -DE/DX = 0.0 ! ! D28 D(10,7,8,2) 179.6518 -DE/DX = 0.0 ! ! D29 D(10,7,8,9) 0.7275 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01641394 RMS(Int)= 0.00480852 Iteration 2 RMS(Cart)= 0.00017536 RMS(Int)= 0.00480643 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00480643 Iteration 1 RMS(Cart)= 0.00672095 RMS(Int)= 0.00196872 Iteration 2 RMS(Cart)= 0.00275257 RMS(Int)= 0.00219383 Iteration 3 RMS(Cart)= 0.00112723 RMS(Int)= 0.00239538 Iteration 4 RMS(Cart)= 0.00046163 RMS(Int)= 0.00249147 Iteration 5 RMS(Cart)= 0.00018905 RMS(Int)= 0.00253278 Iteration 6 RMS(Cart)= 0.00007742 RMS(Int)= 0.00255000 Iteration 7 RMS(Cart)= 0.00003171 RMS(Int)= 0.00255711 Iteration 8 RMS(Cart)= 0.00001299 RMS(Int)= 0.00256002 Iteration 9 RMS(Cart)= 0.00000532 RMS(Int)= 0.00256122 Iteration 10 RMS(Cart)= 0.00000218 RMS(Int)= 0.00256171 Iteration 11 RMS(Cart)= 0.00000089 RMS(Int)= 0.00256191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.142148 -0.677465 -0.316619 2 6 0 0.132755 -0.445179 1.033061 3 8 0 1.369858 -0.801216 1.532492 4 6 0 2.203298 0.292126 1.905325 5 6 0 -1.407943 -0.382696 -0.825925 6 6 0 -2.395875 0.148548 0.005499 7 6 0 -2.116157 0.374483 1.355436 8 6 0 -0.855932 0.075733 1.874018 9 1 0 -0.635816 0.226936 2.927069 10 1 0 -2.884770 0.776087 2.010731 11 1 0 -3.380098 0.377754 -0.393407 12 1 0 -1.620964 -0.568050 -1.875536 13 1 0 0.637769 -1.096105 -0.945644 14 1 0 3.126477 -0.141578 2.296990 15 1 0 2.436956 0.927072 1.039312 16 1 0 1.738833 0.913549 2.682978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396842 0.000000 3 O 2.391796 1.380803 0.000000 4 C 3.373167 2.364659 1.424437 0.000000 5 C 1.395894 2.415261 3.667898 4.577792 0.000000 6 C 2.421847 2.793272 4.173069 4.978187 1.396243 7 C 2.792683 2.415239 3.683195 4.355096 2.415207 8 C 2.423982 1.398592 2.416572 3.067034 2.793666 9 H 3.403405 2.151675 2.650410 3.018076 3.879793 10 H 3.879607 3.398939 4.562725 5.112120 3.401531 11 H 3.406421 3.879712 5.259386 6.038693 2.157487 12 H 2.151532 3.398612 4.540269 5.446080 1.086929 13 H 1.085911 2.143366 2.600783 3.536394 2.169845 14 H 4.219246 3.263750 2.026151 1.092593 5.511053 15 H 3.326389 2.681875 2.090192 1.098968 4.469659 16 H 3.881623 2.673547 2.097660 1.098471 4.888236 6 7 8 9 10 6 C 0.000000 7 C 1.397004 0.000000 8 C 2.422415 1.395116 0.000000 9 H 3.411675 2.164073 1.086383 0.000000 10 H 2.157263 1.086951 2.150667 2.489786 0.000000 11 H 1.086442 2.157778 3.406442 4.310381 2.486744 12 H 2.156916 3.401876 3.880578 4.966642 4.301974 13 H 3.414210 3.878364 3.399242 4.286066 4.965233 14 H 5.985940 5.351454 4.010699 3.832447 6.087622 15 H 5.003111 4.597404 3.502088 3.673656 5.411766 16 H 4.984971 4.112653 2.844144 2.483944 4.674240 11 12 13 14 15 11 H 0.000000 12 H 2.487127 0.000000 13 H 4.315146 2.499084 0.000000 14 H 7.059990 6.334828 4.197554 0.000000 15 H 6.016024 5.215213 3.357137 1.788632 0.000000 16 H 5.996221 5.853496 4.291613 1.785450 1.785832 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8442317 1.5469184 1.2452544 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8921202579 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.73D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.001735 0.001945 -0.014364 Rot= 1.000000 0.000356 -0.000811 -0.000151 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766689046 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000393507 -0.000045909 0.000014416 2 6 -0.000706659 -0.001231025 0.000753916 3 8 0.000307871 0.000595338 -0.001387591 4 6 -0.000106450 0.000047922 0.000571155 5 6 0.000038058 0.000014084 0.000114387 6 6 -0.000136286 -0.000065079 -0.000073409 7 6 0.000164349 0.000108497 0.000114735 8 6 -0.000024530 0.000607612 -0.000173745 9 1 -0.000187242 0.000038658 0.000012244 10 1 0.000003171 -0.000008431 0.000015430 11 1 0.000010661 0.000029594 0.000002015 12 1 0.000036315 -0.000002875 0.000013480 13 1 0.000025020 0.000057773 0.000014650 14 1 -0.000038042 0.000006050 0.000031363 15 1 -0.000015755 -0.000094142 0.000050272 16 1 0.000236012 -0.000058069 -0.000073318 ------------------------------------------------------------------- Cartesian Forces: Max 0.001387591 RMS 0.000355666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000891906 RMS 0.000220149 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 32 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00373 0.01689 0.02028 0.02114 0.02162 Eigenvalues --- 0.02206 0.02355 0.02501 0.02770 0.02889 Eigenvalues --- 0.10171 0.10598 0.12305 0.14138 0.15758 Eigenvalues --- 0.15843 0.15992 0.16847 0.18197 0.19459 Eigenvalues --- 0.21476 0.22125 0.22218 0.24449 0.26184 Eigenvalues --- 0.33261 0.33659 0.34750 0.34953 0.35179 Eigenvalues --- 0.35185 0.35288 0.35474 0.35592 0.39338 Eigenvalues --- 0.41431 0.42555 0.46419 0.46992 0.48362 Eigenvalues --- 0.505711000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.88140918D-05 EMin= 3.73375928D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00586959 RMS(Int)= 0.00004003 Iteration 2 RMS(Cart)= 0.00005364 RMS(Int)= 0.00001470 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001470 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63965 -0.00022 0.00000 -0.00014 -0.00014 2.63951 R2 2.63786 -0.00004 0.00000 -0.00014 -0.00014 2.63771 R3 2.05207 -0.00001 0.00000 -0.00011 -0.00011 2.05197 R4 2.60934 -0.00009 0.00000 -0.00086 -0.00086 2.60848 R5 2.64296 0.00027 0.00000 0.00031 0.00032 2.64327 R6 2.69180 0.00014 0.00000 -0.00031 -0.00031 2.69148 R7 2.06470 -0.00003 0.00000 -0.00009 -0.00009 2.06461 R8 2.07675 -0.00010 0.00000 -0.00030 -0.00030 2.07644 R9 2.07581 -0.00018 0.00000 -0.00055 -0.00055 2.07526 R10 2.63852 0.00005 0.00000 0.00009 0.00008 2.63860 R11 2.05400 -0.00002 0.00000 -0.00001 -0.00001 2.05399 R12 2.63995 0.00007 0.00000 0.00015 0.00015 2.64010 R13 2.05308 0.00000 0.00000 -0.00004 -0.00004 2.05304 R14 2.63639 -0.00012 0.00000 -0.00013 -0.00013 2.63626 R15 2.05404 0.00000 0.00000 0.00001 0.00001 2.05405 R16 2.05297 -0.00002 0.00000 -0.00005 -0.00005 2.05292 A1 2.08965 -0.00006 0.00000 -0.00005 -0.00005 2.08960 A2 2.07426 0.00000 0.00000 -0.00046 -0.00046 2.07380 A3 2.11921 0.00006 0.00000 0.00051 0.00051 2.11972 A4 2.07479 -0.00086 0.00000 -0.00412 -0.00417 2.07062 A5 2.09879 0.00007 0.00000 0.00027 0.00023 2.09902 A6 2.10819 0.00080 0.00000 0.00475 0.00470 2.11289 A7 2.00531 0.00089 0.00000 0.00442 0.00442 2.00972 A8 1.85826 -0.00006 0.00000 -0.00069 -0.00069 1.85757 A9 1.94080 -0.00007 0.00000 -0.00066 -0.00066 1.94014 A10 1.95209 0.00026 0.00000 0.00182 0.00182 1.95391 A11 1.90941 0.00000 0.00000 0.00022 0.00022 1.90963 A12 1.90503 -0.00012 0.00000 -0.00103 -0.00103 1.90401 A13 1.89750 -0.00001 0.00000 0.00028 0.00028 1.89778 A14 2.09983 0.00008 0.00000 0.00018 0.00018 2.10001 A15 2.08753 -0.00008 0.00000 -0.00027 -0.00027 2.08726 A16 2.09583 0.00000 0.00000 0.00009 0.00009 2.09591 A17 2.08894 -0.00005 0.00000 -0.00036 -0.00037 2.08857 A18 2.09743 0.00003 0.00000 0.00019 0.00020 2.09762 A19 2.09678 0.00002 0.00000 0.00019 0.00019 2.09697 A20 2.10067 0.00000 0.00000 0.00048 0.00048 2.10115 A21 2.09524 0.00001 0.00000 0.00003 0.00003 2.09527 A22 2.08723 -0.00001 0.00000 -0.00051 -0.00051 2.08672 A23 2.08842 -0.00005 0.00000 -0.00046 -0.00045 2.08797 A24 2.08455 0.00022 0.00000 0.00218 0.00218 2.08672 A25 2.11009 -0.00017 0.00000 -0.00175 -0.00175 2.10834 D1 3.08921 0.00019 0.00000 0.00876 0.00871 3.09792 D2 0.00426 -0.00016 0.00000 -0.00957 -0.00957 -0.00531 D3 -0.04113 0.00018 0.00000 0.00922 0.00918 -0.03195 D4 -3.12608 -0.00016 0.00000 -0.00911 -0.00910 -3.13518 D5 0.00561 0.00007 0.00000 0.00462 0.00461 0.01022 D6 -3.13722 0.00004 0.00000 0.00218 0.00218 -3.13504 D7 3.13566 0.00008 0.00000 0.00414 0.00412 3.13978 D8 -0.00718 0.00004 0.00000 0.00170 0.00169 -0.00549 D9 1.94779 0.00034 0.00000 0.00000 0.00000 1.94779 D10 -1.25077 0.00066 0.00000 0.01828 0.01828 -1.23248 D11 -0.01038 0.00013 0.00000 0.00863 0.00864 -0.00174 D12 3.11393 0.00011 0.00000 0.00702 0.00703 3.12096 D13 -3.09423 -0.00016 0.00000 -0.00976 -0.00980 -3.10403 D14 0.03008 -0.00018 0.00000 -0.01137 -0.01141 0.01867 D15 3.12081 0.00001 0.00000 0.00309 0.00309 3.12390 D16 -1.08383 -0.00006 0.00000 0.00257 0.00257 -1.08126 D17 1.04127 0.00006 0.00000 0.00374 0.00374 1.04501 D18 -0.00928 0.00004 0.00000 0.00124 0.00125 -0.00803 D19 3.14089 -0.00003 0.00000 -0.00156 -0.00155 3.13933 D20 3.13356 0.00007 0.00000 0.00369 0.00368 3.13724 D21 0.00054 0.00001 0.00000 0.00089 0.00088 0.00143 D22 0.00310 -0.00006 0.00000 -0.00219 -0.00218 0.00091 D23 -3.12812 -0.00005 0.00000 -0.00290 -0.00290 -3.13103 D24 3.13612 0.00000 0.00000 0.00061 0.00061 3.13673 D25 0.00490 0.00002 0.00000 -0.00010 -0.00010 0.00479 D26 0.00668 -0.00002 0.00000 -0.00273 -0.00274 0.00395 D27 -3.11737 -0.00001 0.00000 -0.00113 -0.00115 -3.11852 D28 3.13795 -0.00004 0.00000 -0.00202 -0.00202 3.13593 D29 0.01390 -0.00002 0.00000 -0.00042 -0.00043 0.01347 Item Value Threshold Converged? Maximum Force 0.000892 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.019291 0.001800 NO RMS Displacement 0.005871 0.001200 NO Predicted change in Energy=-1.943276D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.142435 -0.680392 -0.315519 2 6 0 0.130525 -0.452206 1.035179 3 8 0 1.372111 -0.800968 1.527314 4 6 0 2.202352 0.292754 1.905498 5 6 0 -1.407775 -0.385054 -0.825419 6 6 0 -2.395662 0.147856 0.005066 7 6 0 -2.115370 0.376171 1.354564 8 6 0 -0.856065 0.075953 1.874354 9 1 0 -0.637504 0.230810 2.927171 10 1 0 -2.882824 0.781595 2.008870 11 1 0 -3.379122 0.378865 -0.394627 12 1 0 -1.619699 -0.569217 -1.875456 13 1 0 0.638773 -1.096764 -0.944350 14 1 0 3.129903 -0.140747 2.286782 15 1 0 2.427210 0.936538 1.043897 16 1 0 1.741827 0.904805 2.692458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396768 0.000000 3 O 2.388394 1.380350 0.000000 4 C 3.373123 2.367464 1.424272 0.000000 5 C 1.395818 2.415099 3.665529 4.577155 0.000000 6 C 2.421942 2.793355 4.172963 4.977386 1.396288 7 C 2.792486 2.415008 3.684837 4.353528 2.415054 8 C 2.424225 1.398759 2.419544 3.066250 2.793866 9 H 3.404471 2.153141 2.657578 3.018681 3.880018 10 H 3.879423 3.398620 4.565181 5.109664 3.401476 11 H 3.406527 3.879774 5.259285 6.037453 2.157629 12 H 2.151295 3.398348 4.536902 5.444877 1.086924 13 H 1.085855 2.142967 2.595073 3.535135 2.170031 14 H 4.215612 3.264932 2.025466 1.092543 5.507813 15 H 3.326493 2.683924 2.089462 1.098807 4.466325 16 H 3.887315 2.680363 2.098549 1.098178 4.894812 6 7 8 9 10 6 C 0.000000 7 C 1.397082 0.000000 8 C 2.422760 1.395049 0.000000 9 H 3.411261 2.162940 1.086358 0.000000 10 H 2.157356 1.086955 2.150298 2.487590 0.000000 11 H 1.086422 2.157949 3.406735 4.309609 2.487026 12 H 2.157006 3.401835 3.880780 4.966888 4.302112 13 H 3.414420 3.878125 3.399249 4.287192 4.965017 14 H 5.985097 5.352487 4.013103 3.839467 6.089404 15 H 4.996127 4.587544 3.494304 3.665685 5.399227 16 H 4.991379 4.116720 2.846987 2.484064 4.676524 11 12 13 14 15 11 H 0.000000 12 H 2.487425 0.000000 13 H 4.315455 2.499192 0.000000 14 H 7.058849 6.329813 4.190455 0.000000 15 H 6.007815 5.212235 3.359458 1.788598 0.000000 16 H 6.002568 5.859900 4.295274 1.784518 1.785640 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8409827 1.5474563 1.2454330 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8965216964 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.74D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000232 -0.002369 -0.000948 Rot= 1.000000 0.000207 -0.000114 0.000038 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766708693 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000210161 -0.000458153 0.000076745 2 6 0.000220863 0.000676058 0.000083992 3 8 0.000152516 -0.000188571 -0.000613406 4 6 -0.000212279 -0.000018044 0.000457447 5 6 0.000018137 -0.000006315 -0.000005977 6 6 -0.000012580 0.000008381 0.000007384 7 6 -0.000005304 -0.000002768 -0.000018471 8 6 0.000033648 -0.000011013 0.000007798 9 1 -0.000003266 0.000005760 -0.000005912 10 1 -0.000003449 0.000007702 -0.000000960 11 1 -0.000001218 0.000008139 0.000009512 12 1 -0.000001185 0.000006780 -0.000001214 13 1 0.000000136 -0.000001640 0.000008527 14 1 0.000007082 -0.000009121 -0.000005175 15 1 0.000009845 -0.000006908 -0.000008796 16 1 0.000007214 -0.000010289 0.000008508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000676058 RMS 0.000174762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000708280 RMS 0.000110535 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 32 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.96D-05 DEPred=-1.94D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.49D-02 DXNew= 5.0454D-01 1.0458D-01 Trust test= 1.01D+00 RLast= 3.49D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00372 0.01689 0.02023 0.02117 0.02162 Eigenvalues --- 0.02204 0.02355 0.02491 0.02770 0.02887 Eigenvalues --- 0.10174 0.10578 0.12304 0.14131 0.15733 Eigenvalues --- 0.15842 0.15993 0.16847 0.18180 0.19447 Eigenvalues --- 0.21482 0.22104 0.22231 0.24446 0.26186 Eigenvalues --- 0.33305 0.33657 0.34762 0.34958 0.35181 Eigenvalues --- 0.35185 0.35288 0.35485 0.35593 0.39341 Eigenvalues --- 0.41453 0.42557 0.46430 0.47014 0.48380 Eigenvalues --- 0.505881000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.87689509D-08 EMin= 3.72411755D-03 Quartic linear search produced a step of 0.01257. Iteration 1 RMS(Cart)= 0.00055267 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63951 0.00003 0.00000 0.00008 0.00008 2.63959 R2 2.63771 -0.00001 0.00000 -0.00003 -0.00004 2.63768 R3 2.05197 0.00000 0.00000 -0.00001 -0.00001 2.05196 R4 2.60848 -0.00004 -0.00001 -0.00008 -0.00009 2.60840 R5 2.64327 -0.00001 0.00000 -0.00005 -0.00005 2.64322 R6 2.69148 -0.00001 0.00000 -0.00002 -0.00003 2.69145 R7 2.06461 0.00001 0.00000 0.00001 0.00001 2.06462 R8 2.07644 0.00001 0.00000 0.00001 0.00001 2.07645 R9 2.07526 0.00000 -0.00001 0.00002 0.00001 2.07526 R10 2.63860 0.00001 0.00000 0.00003 0.00003 2.63863 R11 2.05399 0.00000 0.00000 0.00000 0.00000 2.05399 R12 2.64010 -0.00001 0.00000 -0.00003 -0.00003 2.64007 R13 2.05304 0.00000 0.00000 0.00000 0.00000 2.05304 R14 2.63626 0.00002 0.00000 0.00005 0.00005 2.63631 R15 2.05405 0.00000 0.00000 0.00001 0.00001 2.05406 R16 2.05292 -0.00001 0.00000 -0.00001 -0.00002 2.05290 A1 2.08960 0.00002 0.00000 0.00005 0.00005 2.08966 A2 2.07380 -0.00002 -0.00001 -0.00007 -0.00008 2.07372 A3 2.11972 0.00000 0.00001 0.00002 0.00002 2.11975 A4 2.07062 0.00000 -0.00005 0.00002 -0.00003 2.07059 A5 2.09902 -0.00002 0.00000 -0.00004 -0.00003 2.09899 A6 2.11289 0.00001 0.00006 0.00001 0.00007 2.11297 A7 2.00972 0.00001 0.00006 0.00002 0.00007 2.00980 A8 1.85757 -0.00001 -0.00001 -0.00002 -0.00003 1.85754 A9 1.94014 0.00000 -0.00001 0.00001 0.00000 1.94014 A10 1.95391 0.00001 0.00002 0.00001 0.00004 1.95395 A11 1.90963 -0.00001 0.00000 -0.00007 -0.00006 1.90957 A12 1.90401 0.00000 -0.00001 -0.00002 -0.00004 1.90397 A13 1.89778 0.00001 0.00000 0.00008 0.00008 1.89786 A14 2.10001 -0.00001 0.00000 -0.00003 -0.00003 2.09998 A15 2.08726 0.00000 0.00000 0.00002 0.00001 2.08727 A16 2.09591 0.00000 0.00000 0.00001 0.00001 2.09593 A17 2.08857 0.00000 0.00000 -0.00002 -0.00002 2.08855 A18 2.09762 0.00001 0.00000 0.00005 0.00005 2.09768 A19 2.09697 -0.00001 0.00000 -0.00003 -0.00003 2.09694 A20 2.10115 0.00001 0.00001 0.00005 0.00005 2.10121 A21 2.09527 -0.00001 0.00000 -0.00005 -0.00004 2.09523 A22 2.08672 0.00000 -0.00001 0.00000 -0.00001 2.08671 A23 2.08797 0.00000 -0.00001 -0.00002 -0.00002 2.08794 A24 2.08672 0.00001 0.00003 0.00004 0.00007 2.08679 A25 2.10834 0.00000 -0.00002 -0.00002 -0.00004 2.10829 D1 3.09792 -0.00011 0.00011 -0.00004 0.00007 3.09799 D2 -0.00531 0.00010 -0.00012 -0.00007 -0.00019 -0.00550 D3 -0.03195 -0.00012 0.00012 0.00005 0.00017 -0.03178 D4 -3.13518 0.00009 -0.00011 0.00002 -0.00010 -3.13528 D5 0.01022 -0.00004 0.00006 0.00002 0.00008 0.01030 D6 -3.13504 -0.00003 0.00003 0.00000 0.00003 -3.13501 D7 3.13978 -0.00003 0.00005 -0.00007 -0.00002 3.13976 D8 -0.00549 -0.00001 0.00002 -0.00009 -0.00007 -0.00555 D9 1.94779 0.00071 0.00000 0.00000 0.00000 1.94779 D10 -1.23248 0.00050 0.00023 0.00004 0.00027 -1.23222 D11 -0.00174 -0.00010 0.00011 0.00007 0.00018 -0.00156 D12 3.12096 -0.00008 0.00009 0.00020 0.00029 3.12125 D13 -3.10403 0.00012 -0.00012 0.00003 -0.00009 -3.10412 D14 0.01867 0.00013 -0.00014 0.00016 0.00002 0.01869 D15 3.12390 0.00001 0.00004 0.00123 0.00127 3.12517 D16 -1.08126 0.00000 0.00003 0.00115 0.00118 -1.08008 D17 1.04501 0.00001 0.00005 0.00127 0.00131 1.04632 D18 -0.00803 -0.00002 0.00002 0.00003 0.00005 -0.00799 D19 3.13933 0.00001 -0.00002 0.00000 -0.00002 3.13931 D20 3.13724 -0.00003 0.00005 0.00005 0.00010 3.13734 D21 0.00143 -0.00001 0.00001 0.00002 0.00003 0.00146 D22 0.00091 0.00002 -0.00003 -0.00004 -0.00006 0.00085 D23 -3.13103 0.00003 -0.00004 -0.00013 -0.00016 -3.13119 D24 3.13673 -0.00001 0.00001 0.00000 0.00001 3.13674 D25 0.00479 0.00001 0.00000 -0.00009 -0.00009 0.00470 D26 0.00395 0.00004 -0.00003 -0.00002 -0.00005 0.00390 D27 -3.11852 0.00002 -0.00001 -0.00015 -0.00016 -3.11868 D28 3.13593 0.00003 -0.00003 0.00007 0.00005 3.13598 D29 0.01347 0.00001 -0.00001 -0.00006 -0.00006 0.01341 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002238 0.001800 NO RMS Displacement 0.000553 0.001200 YES Predicted change in Energy=-2.306238D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.142448 -0.680477 -0.315470 2 6 0 0.130490 -0.452290 1.035277 3 8 0 1.372070 -0.800959 1.527362 4 6 0 2.202301 0.292735 1.905590 5 6 0 -1.407742 -0.385181 -0.825453 6 6 0 -2.395660 0.147803 0.004975 7 6 0 -2.115359 0.376255 1.354433 8 6 0 -0.856065 0.076057 1.874332 9 1 0 -0.637551 0.231198 2.927109 10 1 0 -2.882800 0.781877 2.008640 11 1 0 -3.379116 0.378827 -0.394713 12 1 0 -1.619612 -0.569380 -1.875496 13 1 0 0.638801 -1.096918 -0.944198 14 1 0 3.130376 -0.140785 2.285597 15 1 0 2.426158 0.937242 1.044261 16 1 0 1.742400 0.903997 2.693533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396811 0.000000 3 O 2.388369 1.380304 0.000000 4 C 3.373143 2.367469 1.424256 0.000000 5 C 1.395799 2.415157 3.665511 4.577181 0.000000 6 C 2.421921 2.793398 4.172961 4.977408 1.396305 7 C 2.792425 2.414992 3.684820 4.353497 2.415039 8 C 2.424216 1.398733 2.419531 3.066191 2.793910 9 H 3.404497 2.153154 2.657672 3.018617 3.880057 10 H 3.879368 3.398606 4.565186 5.109612 3.401456 11 H 3.406527 3.879815 5.259281 6.037468 2.157675 12 H 2.151288 3.398407 4.536875 5.444895 1.086926 13 H 1.085851 2.142953 2.594973 3.535104 2.170025 14 H 4.215233 3.264912 2.025436 1.092550 5.507530 15 H 3.326201 2.683462 2.089456 1.098813 4.465806 16 H 3.888097 2.680966 2.098565 1.098182 4.895778 6 7 8 9 10 6 C 0.000000 7 C 1.397067 0.000000 8 C 2.422808 1.395076 0.000000 9 H 3.411271 2.162931 1.086350 0.000000 10 H 2.157319 1.086960 2.150321 2.487565 0.000000 11 H 1.086419 2.157915 3.406761 4.309579 2.486942 12 H 2.157030 3.401828 3.880825 4.966930 4.302098 13 H 3.414413 3.878059 3.399206 4.287189 4.964957 14 H 5.985114 5.352768 4.013460 3.840205 6.089852 15 H 4.995324 4.586533 3.493371 3.664686 5.398074 16 H 4.992365 4.117524 2.847559 2.484226 4.677229 11 12 13 14 15 11 H 0.000000 12 H 2.487503 0.000000 13 H 4.315485 2.499208 0.000000 14 H 7.058862 6.329358 4.189715 0.000000 15 H 6.006969 5.211827 3.359527 1.788569 0.000000 16 H 6.003581 5.860886 4.295891 1.784505 1.785701 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8410543 1.5474552 1.2454294 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8970052631 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.74D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000020 -0.000107 0.000004 Rot= 1.000000 0.000022 0.000010 0.000008 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766708719 A.U. after 6 cycles NFock= 6 Conv=0.83D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000196953 -0.000473196 0.000104349 2 6 0.000203291 0.000702453 0.000043151 3 8 0.000173962 -0.000210655 -0.000611767 4 6 -0.000197161 -0.000016957 0.000457798 5 6 0.000007078 -0.000000611 -0.000001952 6 6 -0.000001608 0.000006196 0.000004392 7 6 -0.000001305 0.000002898 -0.000003935 8 6 0.000004926 -0.000003747 0.000002533 9 1 -0.000000820 0.000000244 -0.000000432 10 1 -0.000000437 0.000003999 0.000000477 11 1 -0.000000828 0.000006853 0.000004813 12 1 -0.000001013 0.000005700 0.000000104 13 1 0.000000819 -0.000001313 0.000002782 14 1 0.000002308 -0.000008504 -0.000001705 15 1 0.000003691 -0.000006577 -0.000002399 16 1 0.000004051 -0.000006782 0.000001791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702453 RMS 0.000177270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000713892 RMS 0.000111087 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 32 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.69D-08 DEPred=-2.31D-08 R= 1.17D+00 Trust test= 1.17D+00 RLast= 2.28D-03 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00362 0.01692 0.02016 0.02111 0.02164 Eigenvalues --- 0.02229 0.02380 0.02544 0.02770 0.02890 Eigenvalues --- 0.09992 0.10183 0.12315 0.13758 0.15399 Eigenvalues --- 0.15849 0.15988 0.16852 0.18073 0.19356 Eigenvalues --- 0.21462 0.21579 0.22171 0.24423 0.26515 Eigenvalues --- 0.33062 0.33644 0.34565 0.34826 0.35175 Eigenvalues --- 0.35185 0.35288 0.35442 0.35613 0.38807 Eigenvalues --- 0.41158 0.42628 0.45992 0.47188 0.48097 Eigenvalues --- 0.498251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.87254202D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.20583 -0.20583 Iteration 1 RMS(Cart)= 0.00009748 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63959 0.00001 0.00002 0.00001 0.00003 2.63962 R2 2.63768 -0.00001 -0.00001 -0.00002 -0.00002 2.63765 R3 2.05196 0.00000 0.00000 0.00000 0.00000 2.05196 R4 2.60840 -0.00001 -0.00002 -0.00001 -0.00003 2.60836 R5 2.64322 0.00000 -0.00001 0.00000 -0.00001 2.64322 R6 2.69145 0.00000 -0.00001 0.00000 0.00000 2.69145 R7 2.06462 0.00000 0.00000 0.00001 0.00001 2.06463 R8 2.07645 0.00000 0.00000 0.00000 0.00000 2.07646 R9 2.07526 0.00000 0.00000 0.00000 0.00000 2.07526 R10 2.63863 0.00000 0.00001 0.00001 0.00002 2.63865 R11 2.05399 0.00000 0.00000 0.00000 0.00000 2.05399 R12 2.64007 -0.00001 -0.00001 -0.00001 -0.00002 2.64006 R13 2.05304 0.00000 0.00000 0.00000 0.00000 2.05303 R14 2.63631 0.00000 0.00001 0.00001 0.00002 2.63633 R15 2.05406 0.00000 0.00000 0.00000 0.00000 2.05406 R16 2.05290 0.00000 0.00000 0.00000 0.00000 2.05290 A1 2.08966 0.00001 0.00001 0.00001 0.00002 2.08968 A2 2.07372 -0.00001 -0.00002 -0.00004 -0.00006 2.07366 A3 2.11975 0.00000 0.00001 0.00003 0.00003 2.11978 A4 2.07059 0.00000 -0.00001 -0.00002 -0.00002 2.07057 A5 2.09899 -0.00001 -0.00001 -0.00001 -0.00002 2.09897 A6 2.11297 0.00001 0.00002 0.00002 0.00004 2.11300 A7 2.00980 -0.00001 0.00002 -0.00003 -0.00001 2.00979 A8 1.85754 0.00000 -0.00001 -0.00001 -0.00002 1.85752 A9 1.94014 0.00000 0.00000 0.00000 0.00000 1.94014 A10 1.95395 0.00000 0.00001 0.00001 0.00002 1.95397 A11 1.90957 0.00000 -0.00001 -0.00001 -0.00002 1.90954 A12 1.90397 0.00000 -0.00001 -0.00001 -0.00001 1.90396 A13 1.89786 0.00000 0.00002 0.00002 0.00004 1.89790 A14 2.09998 0.00000 -0.00001 -0.00001 -0.00002 2.09996 A15 2.08727 0.00000 0.00000 0.00000 0.00001 2.08728 A16 2.09593 0.00000 0.00000 0.00001 0.00001 2.09594 A17 2.08855 0.00000 0.00000 0.00000 0.00000 2.08855 A18 2.09768 0.00000 0.00001 0.00002 0.00003 2.09770 A19 2.09694 0.00000 -0.00001 -0.00002 -0.00003 2.09692 A20 2.10121 0.00000 0.00001 0.00000 0.00001 2.10122 A21 2.09523 0.00000 -0.00001 -0.00001 -0.00002 2.09520 A22 2.08671 0.00000 0.00000 0.00001 0.00001 2.08672 A23 2.08794 0.00000 0.00000 0.00000 -0.00001 2.08794 A24 2.08679 0.00000 0.00001 0.00001 0.00003 2.08682 A25 2.10829 0.00000 -0.00001 -0.00001 -0.00002 2.10827 D1 3.09799 -0.00011 0.00001 0.00000 0.00001 3.09800 D2 -0.00550 0.00010 -0.00004 0.00006 0.00002 -0.00548 D3 -0.03178 -0.00013 0.00003 -0.00002 0.00002 -0.03176 D4 -3.13528 0.00009 -0.00002 0.00005 0.00003 -3.13525 D5 0.01030 -0.00004 0.00002 -0.00003 -0.00002 0.01028 D6 -3.13501 -0.00003 0.00001 -0.00004 -0.00003 -3.13504 D7 3.13976 -0.00003 0.00000 -0.00002 -0.00002 3.13973 D8 -0.00555 -0.00001 -0.00001 -0.00003 -0.00004 -0.00559 D9 1.94779 0.00071 0.00000 0.00000 0.00000 1.94779 D10 -1.23222 0.00049 0.00005 -0.00007 -0.00001 -1.23223 D11 -0.00156 -0.00010 0.00004 -0.00005 -0.00002 -0.00158 D12 3.12125 -0.00009 0.00006 -0.00004 0.00002 3.12126 D13 -3.10412 0.00012 -0.00002 0.00001 0.00000 -3.10412 D14 0.01869 0.00013 0.00000 0.00002 0.00003 0.01872 D15 3.12517 0.00000 0.00026 -0.00005 0.00022 3.12539 D16 -1.08008 0.00000 0.00024 -0.00007 0.00017 -1.07991 D17 1.04632 0.00000 0.00027 -0.00004 0.00023 1.04656 D18 -0.00799 -0.00002 0.00001 0.00000 0.00001 -0.00798 D19 3.13931 0.00001 0.00000 0.00002 0.00002 3.13933 D20 3.13734 -0.00003 0.00002 0.00000 0.00003 3.13737 D21 0.00146 -0.00001 0.00001 0.00003 0.00003 0.00149 D22 0.00085 0.00002 -0.00001 0.00001 -0.00001 0.00085 D23 -3.13119 0.00003 -0.00003 0.00003 -0.00001 -3.13119 D24 3.13674 -0.00001 0.00000 -0.00001 -0.00001 3.13673 D25 0.00470 0.00001 -0.00002 0.00001 -0.00001 0.00469 D26 0.00390 0.00004 -0.00001 0.00002 0.00001 0.00390 D27 -3.11868 0.00003 -0.00003 0.00001 -0.00002 -3.11870 D28 3.13598 0.00003 0.00001 0.00000 0.00001 3.13599 D29 0.01341 0.00001 -0.00001 -0.00001 -0.00002 0.01339 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000450 0.001800 YES RMS Displacement 0.000097 0.001200 YES Predicted change in Energy=-2.336614D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3968 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3958 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0859 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3803 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3987 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4243 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0926 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0988 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0982 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3963 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0869 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3971 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0864 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3951 -DE/DX = 0.0 ! ! R15 R(7,10) 1.087 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0864 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.7286 -DE/DX = 0.0 ! ! A2 A(2,1,13) 118.8154 -DE/DX = 0.0 ! ! A3 A(5,1,13) 121.4525 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.636 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.2632 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.064 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.153 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.4294 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.1618 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.9531 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.4101 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.0894 -DE/DX = 0.0 ! ! A13 A(15,4,16) 108.7393 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.32 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.592 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0877 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.6651 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.188 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.146 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.3903 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0478 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.5596 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.6304 -DE/DX = 0.0 ! ! A24 A(2,8,9) 119.5644 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.7963 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 177.5019 -DE/DX = -0.0001 ! ! D2 D(5,1,2,8) -0.3154 -DE/DX = 0.0001 ! ! D3 D(13,1,2,3) -1.8209 -DE/DX = -0.0001 ! ! D4 D(13,1,2,8) -179.6382 -DE/DX = 0.0001 ! ! D5 D(2,1,5,6) 0.5902 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) -179.6228 -DE/DX = 0.0 ! ! D7 D(13,1,5,6) 179.8948 -DE/DX = 0.0 ! ! D8 D(13,1,5,12) -0.3183 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 111.6 -DE/DX = 0.0007 ! ! D10 D(8,2,3,4) -70.6009 -DE/DX = 0.0005 ! ! D11 D(1,2,8,7) -0.0894 -DE/DX = -0.0001 ! ! D12 D(1,2,8,9) 178.8343 -DE/DX = -0.0001 ! ! D13 D(3,2,8,7) -177.8529 -DE/DX = 0.0001 ! ! D14 D(3,2,8,9) 1.0708 -DE/DX = 0.0001 ! ! D15 D(2,3,4,14) 179.0593 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -61.8839 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 59.95 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) -0.4575 -DE/DX = 0.0 ! ! D19 D(1,5,6,11) 179.8694 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.7566 -DE/DX = 0.0 ! ! D21 D(12,5,6,11) 0.0835 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.0487 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) -179.4039 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) 179.722 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.2694 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) 0.2232 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) -178.6869 -DE/DX = 0.0 ! ! D28 D(10,7,8,2) 179.6785 -DE/DX = 0.0 ! ! D29 D(10,7,8,9) 0.7683 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01639526 RMS(Int)= 0.00480801 Iteration 2 RMS(Cart)= 0.00017641 RMS(Int)= 0.00480592 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00480592 Iteration 1 RMS(Cart)= 0.00671035 RMS(Int)= 0.00196810 Iteration 2 RMS(Cart)= 0.00274741 RMS(Int)= 0.00219313 Iteration 3 RMS(Cart)= 0.00112484 RMS(Int)= 0.00239455 Iteration 4 RMS(Cart)= 0.00046055 RMS(Int)= 0.00249056 Iteration 5 RMS(Cart)= 0.00018857 RMS(Int)= 0.00253182 Iteration 6 RMS(Cart)= 0.00007721 RMS(Int)= 0.00254903 Iteration 7 RMS(Cart)= 0.00003161 RMS(Int)= 0.00255612 Iteration 8 RMS(Cart)= 0.00001294 RMS(Int)= 0.00255903 Iteration 9 RMS(Cart)= 0.00000530 RMS(Int)= 0.00256023 Iteration 10 RMS(Cart)= 0.00000217 RMS(Int)= 0.00256072 Iteration 11 RMS(Cart)= 0.00000089 RMS(Int)= 0.00256092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.149035 -0.686682 -0.330554 2 6 0 0.140607 -0.440251 1.013633 3 8 0 1.383585 -0.794402 1.498176 4 6 0 2.198917 0.292511 1.925424 5 6 0 -1.420001 -0.397326 -0.829689 6 6 0 -2.398976 0.144007 0.005757 7 6 0 -2.104495 0.384752 1.349942 8 6 0 -0.839371 0.090508 1.859027 9 1 0 -0.610768 0.253273 2.908509 10 1 0 -2.865725 0.794346 2.008920 11 1 0 -3.387079 0.369895 -0.385321 12 1 0 -1.643604 -0.593733 -1.875085 13 1 0 0.624670 -1.111414 -0.963062 14 1 0 3.130100 -0.145460 2.292531 15 1 0 2.419564 0.974322 1.092361 16 1 0 1.727855 0.865655 2.735210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396946 0.000000 3 O 2.388467 1.380289 0.000000 4 C 3.400166 2.367476 1.424320 0.000000 5 C 1.395786 2.415611 3.665613 4.600336 0.000000 6 C 2.421856 2.794039 4.173211 4.984756 1.396210 7 C 2.792107 2.415412 3.684980 4.342700 2.414740 8 C 2.423810 1.398840 2.419672 3.045719 2.793619 9 H 3.404151 2.153160 2.657839 2.976966 3.879725 10 H 3.879045 3.398950 4.565262 5.090128 3.401162 11 H 3.406506 3.880461 5.259503 6.045566 2.157658 12 H 2.151268 3.398773 4.536852 5.476702 1.086935 13 H 1.085856 2.142918 2.595022 3.576676 2.169882 14 H 4.233937 3.264897 2.025449 1.092561 5.524049 15 H 3.373621 2.683442 2.089575 1.098884 4.507544 16 H 3.915530 2.681152 2.098706 1.098247 4.920632 6 7 8 9 10 6 C 0.000000 7 C 1.396965 0.000000 8 C 2.422775 1.395094 0.000000 9 H 3.411099 2.162785 1.086354 0.000000 10 H 2.157188 1.086964 2.150341 2.487338 0.000000 11 H 1.086423 2.157864 3.406753 4.309387 2.486837 12 H 2.156946 3.401567 3.880538 4.966583 4.301842 13 H 3.414253 3.877737 3.398856 4.286927 4.964621 14 H 5.990309 5.345146 4.000038 3.812153 6.075656 15 H 5.008837 4.569579 3.462594 3.605720 5.367192 16 H 5.000142 4.103309 2.821205 2.423676 4.651189 11 12 13 14 15 11 H 0.000000 12 H 2.487505 0.000000 13 H 4.315344 2.498969 0.000000 14 H 7.064708 6.352812 4.220086 0.000000 15 H 6.022124 5.270092 3.434633 1.788625 0.000000 16 H 6.012157 5.895029 4.336246 1.784547 1.785839 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8566168 1.5468623 1.2417851 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8695139285 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.73D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.001804 0.002618 -0.014310 Rot= 1.000000 0.000356 -0.000820 -0.000207 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766771434 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000353068 -0.000143616 0.000018742 2 6 -0.000657051 -0.001128995 0.000813437 3 8 0.000310377 0.000638326 -0.001499953 4 6 -0.000137426 0.000004306 0.000632579 5 6 0.000068569 0.000024080 0.000119325 6 6 -0.000149928 -0.000060742 -0.000055977 7 6 0.000154162 0.000090940 0.000094866 8 6 -0.000026331 0.000603034 -0.000171185 9 1 -0.000199421 0.000043633 -0.000014452 10 1 0.000007152 -0.000009025 0.000017909 11 1 0.000011359 0.000031291 -0.000000498 12 1 0.000037056 -0.000002357 0.000014102 13 1 0.000023625 0.000056297 0.000002967 14 1 -0.000042816 0.000000954 0.000027951 15 1 -0.000022908 -0.000097941 0.000055104 16 1 0.000270513 -0.000050185 -0.000054918 ------------------------------------------------------------------- Cartesian Forces: Max 0.001499953 RMS 0.000362661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001019678 RMS 0.000241553 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 33 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00362 0.01692 0.02016 0.02111 0.02164 Eigenvalues --- 0.02229 0.02380 0.02544 0.02770 0.02890 Eigenvalues --- 0.09991 0.10183 0.12315 0.13759 0.15397 Eigenvalues --- 0.15849 0.15987 0.16851 0.18070 0.19354 Eigenvalues --- 0.21460 0.21564 0.22168 0.24416 0.26513 Eigenvalues --- 0.33062 0.33644 0.34565 0.34826 0.35175 Eigenvalues --- 0.35185 0.35288 0.35442 0.35613 0.38808 Eigenvalues --- 0.41157 0.42626 0.45991 0.47188 0.48096 Eigenvalues --- 0.498231000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.23020215D-05 EMin= 3.61992740D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00880706 RMS(Int)= 0.00008398 Iteration 2 RMS(Cart)= 0.00009529 RMS(Int)= 0.00001559 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001559 Iteration 1 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63985 -0.00021 0.00000 0.00023 0.00023 2.64008 R2 2.63765 -0.00006 0.00000 -0.00052 -0.00052 2.63714 R3 2.05197 -0.00001 0.00000 -0.00006 -0.00006 2.05191 R4 2.60837 -0.00009 0.00000 -0.00124 -0.00124 2.60712 R5 2.64342 0.00027 0.00000 0.00026 0.00026 2.64369 R6 2.69157 0.00014 0.00000 -0.00042 -0.00042 2.69115 R7 2.06464 -0.00003 0.00000 -0.00001 -0.00001 2.06463 R8 2.07659 -0.00011 0.00000 -0.00037 -0.00037 2.07622 R9 2.07539 -0.00018 0.00000 -0.00053 -0.00053 2.07486 R10 2.63846 0.00005 0.00000 0.00031 0.00030 2.63876 R11 2.05401 -0.00002 0.00000 -0.00003 -0.00003 2.05398 R12 2.63988 0.00006 0.00000 -0.00009 -0.00009 2.63979 R13 2.05304 0.00000 0.00000 -0.00005 -0.00005 2.05299 R14 2.63634 -0.00011 0.00000 0.00010 0.00010 2.63644 R15 2.05406 0.00000 0.00000 0.00004 0.00004 2.05410 R16 2.05291 -0.00005 0.00000 -0.00016 -0.00016 2.05275 A1 2.09015 -0.00005 0.00000 0.00024 0.00025 2.09040 A2 2.07346 0.00000 0.00000 -0.00108 -0.00108 2.07238 A3 2.11952 0.00005 0.00000 0.00083 0.00083 2.12035 A4 2.07058 -0.00093 0.00000 -0.00475 -0.00481 2.06577 A5 2.09810 0.00006 0.00000 0.00005 0.00001 2.09812 A6 2.11305 0.00088 0.00000 0.00560 0.00555 2.11861 A7 2.00975 0.00102 0.00000 0.00474 0.00474 2.01449 A8 1.85748 -0.00008 0.00000 -0.00109 -0.00109 1.85638 A9 1.94015 -0.00008 0.00000 -0.00067 -0.00067 1.93948 A10 1.95400 0.00030 0.00000 0.00231 0.00231 1.95631 A11 1.90955 0.00000 0.00000 0.00005 0.00005 1.90960 A12 1.90394 -0.00015 0.00000 -0.00143 -0.00143 1.90251 A13 1.89790 -0.00001 0.00000 0.00073 0.00073 1.89863 A14 2.10002 0.00009 0.00000 0.00004 0.00004 2.10006 A15 2.08725 -0.00008 0.00000 -0.00024 -0.00024 2.08701 A16 2.09592 -0.00001 0.00000 0.00019 0.00019 2.09611 A17 2.08837 -0.00005 0.00000 -0.00039 -0.00040 2.08797 A18 2.09778 0.00003 0.00000 0.00047 0.00047 2.09825 A19 2.09701 0.00003 0.00000 -0.00006 -0.00006 2.09695 A20 2.10127 0.00001 0.00000 0.00067 0.00066 2.10193 A21 2.09516 0.00001 0.00000 -0.00018 -0.00018 2.09498 A22 2.08671 -0.00002 0.00000 -0.00048 -0.00048 2.08623 A23 2.08839 -0.00005 0.00000 -0.00055 -0.00054 2.08785 A24 2.08664 0.00023 0.00000 0.00261 0.00260 2.08924 A25 2.10802 -0.00018 0.00000 -0.00208 -0.00208 2.10594 D1 3.08799 0.00017 0.00000 0.00901 0.00895 3.09695 D2 0.00357 -0.00013 0.00000 -0.00889 -0.00889 -0.00531 D3 -0.04305 0.00016 0.00000 0.00930 0.00925 -0.03379 D4 -3.12746 -0.00015 0.00000 -0.00860 -0.00859 -3.13605 D5 0.00671 0.00006 0.00000 0.00406 0.00405 0.01076 D6 -3.13748 0.00003 0.00000 0.00162 0.00162 -3.13586 D7 3.13746 0.00007 0.00000 0.00375 0.00373 3.14119 D8 -0.00672 0.00004 0.00000 0.00131 0.00130 -0.00543 D9 2.01062 0.00046 0.00000 0.00000 0.00000 2.01062 D10 -1.18866 0.00074 0.00000 0.01786 0.01787 -1.17079 D11 -0.01066 0.00011 0.00000 0.00826 0.00826 -0.00240 D12 3.11336 0.00010 0.00000 0.00705 0.00706 3.12042 D13 -3.09367 -0.00014 0.00000 -0.00973 -0.00978 -3.10345 D14 0.03035 -0.00015 0.00000 -0.01094 -0.01098 0.01937 D15 3.12539 0.00004 0.00000 0.01070 0.01070 3.13608 D16 -1.07992 -0.00005 0.00000 0.00972 0.00972 -1.07020 D17 1.04659 0.00009 0.00000 0.01182 0.01182 1.05840 D18 -0.00981 0.00003 0.00000 0.00137 0.00138 -0.00843 D19 3.13990 -0.00003 0.00000 -0.00129 -0.00129 3.13862 D20 3.13439 0.00007 0.00000 0.00383 0.00382 3.13822 D21 0.00092 0.00000 0.00000 0.00116 0.00116 0.00208 D22 0.00264 -0.00006 0.00000 -0.00201 -0.00200 0.00064 D23 -3.12817 -0.00005 0.00000 -0.00284 -0.00285 -3.13102 D24 3.13612 0.00001 0.00000 0.00066 0.00066 3.13678 D25 0.00530 0.00002 0.00000 -0.00018 -0.00018 0.00512 D26 0.00755 -0.00002 0.00000 -0.00279 -0.00280 0.00475 D27 -3.11625 -0.00001 0.00000 -0.00162 -0.00164 -3.11789 D28 3.13841 -0.00003 0.00000 -0.00196 -0.00196 3.13646 D29 0.01461 -0.00002 0.00000 -0.00079 -0.00080 0.01382 Item Value Threshold Converged? Maximum Force 0.001020 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.034358 0.001800 NO RMS Displacement 0.008812 0.001200 NO Predicted change in Energy=-2.118698D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.149386 -0.689839 -0.328504 2 6 0 0.137959 -0.446586 1.016883 3 8 0 1.385203 -0.793527 1.493744 4 6 0 2.198496 0.292800 1.925598 5 6 0 -1.419337 -0.400051 -0.829208 6 6 0 -2.398830 0.143275 0.004604 7 6 0 -2.104535 0.386826 1.348272 8 6 0 -0.840498 0.091553 1.859599 9 1 0 -0.614407 0.258940 2.908812 10 1 0 -2.865147 0.800421 2.005496 11 1 0 -3.386071 0.370801 -0.387628 12 1 0 -1.641104 -0.595554 -1.875147 13 1 0 0.626193 -1.112872 -0.959805 14 1 0 3.136849 -0.144855 2.274349 15 1 0 2.404175 0.986548 1.098845 16 1 0 1.736683 0.852120 2.749868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397071 0.000000 3 O 2.384597 1.379631 0.000000 4 C 3.399868 2.370288 1.424096 0.000000 5 C 1.395513 2.415655 3.662837 4.599751 0.000000 6 C 2.421785 2.794270 4.173014 4.984775 1.396371 7 C 2.791665 2.415197 3.686824 4.342605 2.414558 8 C 2.424048 1.398979 2.423007 3.046365 2.793996 9 H 3.405385 2.154813 2.666185 2.979979 3.880074 10 H 3.878633 3.398681 4.568155 5.089650 3.401036 11 H 3.406551 3.880666 5.259304 6.045204 2.158066 12 H 2.150864 3.398690 4.532897 5.475159 1.086918 13 H 1.085826 2.142336 2.588046 3.574017 2.170106 14 H 4.227433 3.265823 2.024446 1.092555 5.518697 15 H 3.371687 2.682596 2.088759 1.098686 4.501032 16 H 3.925718 2.691800 2.099890 1.097966 4.933373 6 7 8 9 10 6 C 0.000000 7 C 1.396915 0.000000 8 C 2.423238 1.395146 0.000000 9 H 3.410568 2.161510 1.086271 0.000000 10 H 2.157050 1.086985 2.150113 2.484957 0.000000 11 H 1.086398 2.157763 3.407045 4.308267 2.486560 12 H 2.157192 3.401509 3.880904 4.966944 4.301908 13 H 3.414492 3.877266 3.398656 4.288025 4.964187 14 H 5.989867 5.349057 4.005895 3.825900 6.081923 15 H 4.997733 4.555255 3.450749 3.594055 5.349992 16 H 5.014120 4.115328 2.830707 2.429968 4.661931 11 12 13 14 15 11 H 0.000000 12 H 2.488265 0.000000 13 H 4.315893 2.499221 0.000000 14 H 7.064030 6.344311 4.207161 0.000000 15 H 6.009634 5.264215 3.436106 1.788489 0.000000 16 H 6.026455 5.907280 4.342355 1.783407 1.785915 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8541554 1.5471315 1.2417535 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8674179206 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.74D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000320 -0.002597 -0.000647 Rot= 1.000000 0.000355 -0.000037 0.000084 Ang= 0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766793110 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099140 -0.000543794 0.000202889 2 6 0.000067572 0.000712094 -0.000028671 3 8 0.000227195 -0.000151105 -0.000667731 4 6 -0.000138773 -0.000109981 0.000547344 5 6 -0.000068293 0.000033735 0.000006577 6 6 -0.000008317 -0.000014800 -0.000030248 7 6 0.000016110 -0.000014473 0.000019686 8 6 0.000030737 0.000034129 -0.000013293 9 1 0.000031460 0.000001152 -0.000000123 10 1 0.000022819 0.000004233 0.000011784 11 1 0.000008034 0.000005759 -0.000026083 12 1 -0.000014848 -0.000003711 -0.000003963 13 1 -0.000032855 0.000014339 -0.000029920 14 1 -0.000006573 0.000012224 -0.000003940 15 1 -0.000011079 0.000017238 0.000011130 16 1 -0.000024050 0.000002961 0.000004562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000712094 RMS 0.000189674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000865609 RMS 0.000137097 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 33 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.17D-05 DEPred=-2.12D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.88D-02 DXNew= 5.0454D-01 1.1640D-01 Trust test= 1.02D+00 RLast= 3.88D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00358 0.01691 0.02011 0.02111 0.02164 Eigenvalues --- 0.02213 0.02327 0.02469 0.02770 0.02880 Eigenvalues --- 0.10064 0.10202 0.12315 0.13841 0.15514 Eigenvalues --- 0.15849 0.15989 0.16856 0.18314 0.19387 Eigenvalues --- 0.21466 0.21594 0.22144 0.24725 0.26486 Eigenvalues --- 0.33072 0.33650 0.34544 0.34837 0.35175 Eigenvalues --- 0.35186 0.35288 0.35447 0.35609 0.38805 Eigenvalues --- 0.41122 0.42660 0.45983 0.47314 0.48098 Eigenvalues --- 0.498251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.79706471D-07 EMin= 3.58400512D-03 Quartic linear search produced a step of 0.02510. Iteration 1 RMS(Cart)= 0.00108484 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64008 -0.00002 0.00001 -0.00010 -0.00010 2.63998 R2 2.63714 0.00006 -0.00001 0.00019 0.00018 2.63732 R3 2.05191 -0.00001 0.00000 -0.00002 -0.00002 2.05190 R4 2.60712 0.00005 -0.00003 0.00012 0.00009 2.60721 R5 2.64369 -0.00006 0.00001 -0.00010 -0.00009 2.64359 R6 2.69115 0.00002 -0.00001 -0.00003 -0.00004 2.69111 R7 2.06463 -0.00001 0.00000 -0.00004 -0.00004 2.06459 R8 2.07622 0.00000 -0.00001 0.00000 -0.00001 2.07620 R9 2.07486 0.00002 -0.00001 0.00008 0.00006 2.07492 R10 2.63876 -0.00004 0.00001 -0.00011 -0.00011 2.63865 R11 2.05398 0.00001 0.00000 0.00003 0.00003 2.05400 R12 2.63979 0.00004 0.00000 0.00013 0.00013 2.63992 R13 2.05299 0.00000 0.00000 0.00001 0.00001 2.05300 R14 2.63644 -0.00001 0.00000 -0.00008 -0.00008 2.63636 R15 2.05410 -0.00001 0.00000 -0.00003 -0.00003 2.05407 R16 2.05275 0.00001 0.00000 0.00003 0.00003 2.05278 A1 2.09040 -0.00002 0.00001 -0.00013 -0.00013 2.09027 A2 2.07238 0.00005 -0.00003 0.00039 0.00036 2.07275 A3 2.12035 -0.00003 0.00002 -0.00026 -0.00024 2.12011 A4 2.06577 0.00007 -0.00012 0.00035 0.00023 2.06600 A5 2.09812 0.00001 0.00000 0.00011 0.00011 2.09823 A6 2.11861 -0.00009 0.00014 -0.00043 -0.00029 2.11832 A7 2.01449 0.00004 0.00012 -0.00002 0.00010 2.01459 A8 1.85638 0.00003 -0.00003 0.00028 0.00025 1.85664 A9 1.93948 0.00002 -0.00002 0.00007 0.00005 1.93953 A10 1.95631 -0.00004 0.00006 -0.00035 -0.00029 1.95602 A11 1.90960 0.00000 0.00000 0.00016 0.00016 1.90976 A12 1.90251 0.00001 -0.00004 0.00010 0.00007 1.90258 A13 1.89863 -0.00002 0.00002 -0.00023 -0.00021 1.89842 A14 2.10006 0.00001 0.00000 0.00006 0.00006 2.10012 A15 2.08701 0.00000 -0.00001 0.00000 -0.00001 2.08700 A16 2.09611 -0.00001 0.00000 -0.00006 -0.00005 2.09605 A17 2.08797 -0.00002 -0.00001 -0.00004 -0.00005 2.08792 A18 2.09825 -0.00002 0.00001 -0.00019 -0.00018 2.09808 A19 2.09695 0.00004 0.00000 0.00023 0.00023 2.09718 A20 2.10193 0.00000 0.00002 -0.00002 0.00000 2.10193 A21 2.09498 0.00002 0.00000 0.00016 0.00016 2.09514 A22 2.08623 -0.00002 -0.00001 -0.00014 -0.00016 2.08608 A23 2.08785 0.00001 -0.00001 0.00002 0.00000 2.08785 A24 2.08924 -0.00003 0.00007 -0.00024 -0.00017 2.08907 A25 2.10594 0.00002 -0.00005 0.00022 0.00017 2.10611 D1 3.09695 -0.00013 0.00022 0.00002 0.00024 3.09719 D2 -0.00531 0.00010 -0.00022 -0.00088 -0.00111 -0.00642 D3 -0.03379 -0.00014 0.00023 0.00028 0.00051 -0.03328 D4 -3.13605 0.00009 -0.00022 -0.00062 -0.00084 -3.13689 D5 0.01076 -0.00004 0.00010 0.00045 0.00056 0.01132 D6 -3.13586 -0.00002 0.00004 0.00053 0.00057 -3.13529 D7 3.14119 -0.00003 0.00009 0.00019 0.00028 3.14147 D8 -0.00543 -0.00001 0.00003 0.00026 0.00029 -0.00514 D9 2.01062 0.00087 0.00000 0.00000 0.00000 2.01062 D10 -1.17079 0.00064 0.00045 0.00092 0.00137 -1.16942 D11 -0.00240 -0.00010 0.00021 0.00081 0.00102 -0.00138 D12 3.12042 -0.00008 0.00018 0.00078 0.00096 3.12138 D13 -3.10345 0.00013 -0.00025 -0.00013 -0.00038 -3.10383 D14 0.01937 0.00015 -0.00028 -0.00016 -0.00044 0.01893 D15 3.13608 0.00000 0.00027 0.00163 0.00190 3.13798 D16 -1.07020 0.00003 0.00024 0.00202 0.00227 -1.06793 D17 1.05840 -0.00001 0.00030 0.00152 0.00182 1.06022 D18 -0.00843 -0.00002 0.00003 0.00004 0.00008 -0.00835 D19 3.13862 0.00000 -0.00003 -0.00025 -0.00028 3.13834 D20 3.13822 -0.00004 0.00010 -0.00003 0.00007 3.13828 D21 0.00208 -0.00001 0.00003 -0.00032 -0.00029 0.00179 D22 0.00064 0.00002 -0.00005 -0.00011 -0.00016 0.00047 D23 -3.13102 0.00003 -0.00007 -0.00040 -0.00047 -3.13149 D24 3.13678 0.00000 0.00002 0.00017 0.00019 3.13697 D25 0.00512 0.00001 0.00000 -0.00011 -0.00011 0.00501 D26 0.00475 0.00004 -0.00007 -0.00031 -0.00038 0.00436 D27 -3.11789 0.00003 -0.00004 -0.00028 -0.00032 -3.11821 D28 3.13646 0.00003 -0.00005 -0.00003 -0.00008 3.13638 D29 0.01382 0.00002 -0.00002 0.00001 -0.00001 0.01381 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.004429 0.001800 NO RMS Displacement 0.001085 0.001200 YES Predicted change in Energy=-2.044692D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.149330 -0.690179 -0.328698 2 6 0 0.137935 -0.447225 1.016706 3 8 0 1.385278 -0.793751 1.493745 4 6 0 2.198115 0.292724 1.926017 5 6 0 -1.419444 -0.400373 -0.829239 6 6 0 -2.398738 0.143200 0.004551 7 6 0 -2.104117 0.387129 1.348152 8 6 0 -0.840076 0.091779 1.859306 9 1 0 -0.613480 0.259667 2.908346 10 1 0 -2.864311 0.801333 2.005452 11 1 0 -3.385889 0.370880 -0.387830 12 1 0 -1.641439 -0.596105 -1.875101 13 1 0 0.625990 -1.113175 -0.960323 14 1 0 3.137383 -0.144279 2.273050 15 1 0 2.401831 0.987990 1.100062 16 1 0 1.736534 0.850384 2.751585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397018 0.000000 3 O 2.384753 1.379678 0.000000 4 C 3.400050 2.370383 1.424076 0.000000 5 C 1.395607 2.415603 3.662986 4.599843 0.000000 6 C 2.421862 2.794238 4.173051 4.984521 1.396314 7 C 2.791704 2.415119 3.686672 4.341894 2.414532 8 C 2.424037 1.398930 2.422808 3.045560 2.793950 9 H 3.405305 2.154675 2.665674 2.978445 3.880048 10 H 3.878658 3.398528 4.567838 5.088532 3.401060 11 H 3.406561 3.880637 5.259346 6.044923 2.157910 12 H 2.150954 3.398660 4.533123 5.475463 1.086932 13 H 1.085816 2.142506 2.588629 3.574785 2.170040 14 H 4.227242 3.266016 2.024599 1.092532 5.518555 15 H 3.371354 2.681794 2.088771 1.098679 4.500211 16 H 3.926572 2.692418 2.099696 1.098000 4.934257 6 7 8 9 10 6 C 0.000000 7 C 1.396984 0.000000 8 C 2.423260 1.395103 0.000000 9 H 3.410680 2.161586 1.086286 0.000000 10 H 2.157197 1.086970 2.149966 2.484927 0.000000 11 H 1.086401 2.157969 3.407151 4.308526 2.486992 12 H 2.157120 3.401497 3.880872 4.966932 4.301969 13 H 3.414446 3.877300 3.398761 4.288075 4.964208 14 H 5.989771 5.348939 4.005881 3.825669 6.081621 15 H 4.995926 4.552599 3.448131 3.590606 5.346665 16 H 5.014657 4.115196 2.830293 2.428186 4.661212 11 12 13 14 15 11 H 0.000000 12 H 2.487999 0.000000 13 H 4.315708 2.499083 0.000000 14 H 7.063903 6.344166 4.207202 0.000000 15 H 6.007691 5.263933 3.437105 1.788566 0.000000 16 H 6.027028 5.908406 4.343632 1.783460 1.785801 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8540396 1.5472704 1.2418193 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8718398103 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.74D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000152 -0.000365 -0.000082 Rot= 1.000000 0.000040 0.000012 0.000031 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766793310 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000197882 -0.000596046 0.000162332 2 6 0.000208939 0.000841827 0.000002086 3 8 0.000240332 -0.000224673 -0.000741557 4 6 -0.000235292 -0.000046263 0.000570666 5 6 0.000000873 0.000006966 0.000003789 6 6 -0.000005224 0.000004820 0.000014133 7 6 -0.000009468 0.000006292 -0.000008065 8 6 -0.000004729 -0.000006847 0.000004951 9 1 0.000002817 -0.000005266 -0.000007987 10 1 -0.000000952 0.000004867 0.000002634 11 1 0.000000528 0.000004861 0.000002305 12 1 -0.000002950 0.000008116 0.000001048 13 1 -0.000013836 0.000005173 -0.000006857 14 1 -0.000006670 -0.000009416 -0.000005740 15 1 0.000009399 0.000001779 -0.000000541 16 1 0.000014114 0.000003811 0.000006802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000841827 RMS 0.000214866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000879701 RMS 0.000137060 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 33 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.99D-07 DEPred=-2.04D-07 R= 9.74D-01 Trust test= 9.74D-01 RLast= 4.57D-03 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00354 0.01684 0.02014 0.02112 0.02162 Eigenvalues --- 0.02229 0.02437 0.02455 0.02770 0.02875 Eigenvalues --- 0.10154 0.10306 0.12302 0.13382 0.15342 Eigenvalues --- 0.15864 0.15992 0.16840 0.18869 0.19701 Eigenvalues --- 0.21278 0.21610 0.22209 0.24735 0.26180 Eigenvalues --- 0.33082 0.33665 0.34476 0.34793 0.35175 Eigenvalues --- 0.35190 0.35293 0.35457 0.35569 0.38888 Eigenvalues --- 0.40855 0.42458 0.45880 0.47801 0.48223 Eigenvalues --- 0.494151000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.01412857D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97516 0.02484 Iteration 1 RMS(Cart)= 0.00010047 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63998 -0.00001 0.00000 -0.00002 -0.00002 2.63996 R2 2.63732 0.00001 0.00000 0.00002 0.00002 2.63733 R3 2.05190 -0.00001 0.00000 -0.00002 -0.00002 2.05188 R4 2.60721 0.00002 0.00000 0.00004 0.00004 2.60725 R5 2.64359 0.00001 0.00000 0.00001 0.00001 2.64361 R6 2.69111 0.00002 0.00000 0.00004 0.00004 2.69116 R7 2.06459 -0.00001 0.00000 -0.00002 -0.00002 2.06457 R8 2.07620 0.00001 0.00000 0.00001 0.00002 2.07622 R9 2.07492 0.00000 0.00000 0.00002 0.00001 2.07493 R10 2.63865 0.00000 0.00000 0.00001 0.00001 2.63866 R11 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R12 2.63992 -0.00002 0.00000 -0.00002 -0.00003 2.63989 R13 2.05300 0.00000 0.00000 0.00000 0.00000 2.05300 R14 2.63636 0.00001 0.00000 0.00002 0.00002 2.63638 R15 2.05407 0.00000 0.00000 0.00001 0.00001 2.05408 R16 2.05278 -0.00001 0.00000 -0.00002 -0.00002 2.05276 A1 2.09027 0.00000 0.00000 -0.00005 -0.00004 2.09023 A2 2.07275 0.00001 -0.00001 0.00011 0.00010 2.07284 A3 2.12011 -0.00001 0.00001 -0.00006 -0.00006 2.12005 A4 2.06600 0.00001 -0.00001 0.00002 0.00002 2.06602 A5 2.09823 -0.00001 0.00000 0.00000 0.00000 2.09822 A6 2.11832 0.00000 0.00001 -0.00002 -0.00001 2.11830 A7 2.01459 0.00002 0.00000 0.00009 0.00009 2.01468 A8 1.85664 -0.00002 -0.00001 -0.00009 -0.00010 1.85654 A9 1.93953 0.00001 0.00000 0.00004 0.00004 1.93957 A10 1.95602 0.00002 0.00001 0.00011 0.00012 1.95614 A11 1.90976 0.00000 0.00000 -0.00003 -0.00003 1.90973 A12 1.90258 -0.00001 0.00000 -0.00003 -0.00003 1.90255 A13 1.89842 -0.00001 0.00001 -0.00001 -0.00001 1.89841 A14 2.10012 0.00001 0.00000 0.00005 0.00005 2.10017 A15 2.08700 0.00000 0.00000 -0.00001 -0.00001 2.08699 A16 2.09605 -0.00001 0.00000 -0.00004 -0.00004 2.09601 A17 2.08792 0.00000 0.00000 -0.00001 -0.00001 2.08791 A18 2.09808 0.00000 0.00000 -0.00002 -0.00001 2.09806 A19 2.09718 0.00000 -0.00001 0.00003 0.00002 2.09720 A20 2.10193 -0.00001 0.00000 -0.00003 -0.00003 2.10189 A21 2.09514 0.00000 0.00000 0.00002 0.00001 2.09515 A22 2.08608 0.00001 0.00000 0.00002 0.00002 2.08610 A23 2.08785 0.00001 0.00000 0.00004 0.00004 2.08789 A24 2.08907 -0.00001 0.00000 -0.00006 -0.00005 2.08902 A25 2.10611 0.00000 0.00000 0.00001 0.00001 2.10612 D1 3.09719 -0.00014 -0.00001 0.00004 0.00003 3.09722 D2 -0.00642 0.00013 0.00003 0.00005 0.00007 -0.00635 D3 -0.03328 -0.00016 -0.00001 -0.00005 -0.00007 -0.03335 D4 -3.13689 0.00011 0.00002 -0.00005 -0.00003 -3.13691 D5 0.01132 -0.00005 -0.00001 -0.00004 -0.00005 0.01126 D6 -3.13529 -0.00004 -0.00001 -0.00006 -0.00007 -3.13537 D7 3.14147 -0.00003 -0.00001 0.00006 0.00005 3.14152 D8 -0.00514 -0.00002 -0.00001 0.00004 0.00003 -0.00510 D9 2.01062 0.00088 0.00000 0.00000 0.00000 2.01062 D10 -1.16942 0.00061 -0.00003 0.00000 -0.00004 -1.16946 D11 -0.00138 -0.00013 -0.00003 -0.00005 -0.00008 -0.00146 D12 3.12138 -0.00011 -0.00002 0.00001 -0.00001 3.12137 D13 -3.10383 0.00015 0.00001 -0.00005 -0.00004 -3.10386 D14 0.01893 0.00016 0.00001 0.00002 0.00003 0.01896 D15 3.13798 0.00000 -0.00005 0.00019 0.00015 3.13813 D16 -1.06793 -0.00001 -0.00006 0.00013 0.00007 -1.06785 D17 1.06022 0.00001 -0.00005 0.00022 0.00018 1.06040 D18 -0.00835 -0.00002 0.00000 0.00004 0.00004 -0.00831 D19 3.13834 0.00001 0.00001 -0.00002 -0.00001 3.13833 D20 3.13828 -0.00004 0.00000 0.00006 0.00006 3.13834 D21 0.00179 -0.00001 0.00001 0.00000 0.00001 0.00179 D22 0.00047 0.00002 0.00000 -0.00005 -0.00005 0.00043 D23 -3.13149 0.00004 0.00001 -0.00008 -0.00006 -3.13155 D24 3.13697 -0.00001 0.00000 0.00001 0.00000 3.13698 D25 0.00501 0.00001 0.00000 -0.00002 -0.00001 0.00500 D26 0.00436 0.00005 0.00001 0.00006 0.00006 0.00443 D27 -3.11821 0.00003 0.00001 -0.00001 0.00000 -3.11821 D28 3.13638 0.00004 0.00000 0.00008 0.00008 3.13646 D29 0.01381 0.00002 0.00000 0.00001 0.00001 0.01382 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000495 0.001800 YES RMS Displacement 0.000100 0.001200 YES Predicted change in Energy=-9.901966D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.397 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3956 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0858 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3797 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3989 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4241 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0925 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0987 -DE/DX = 0.0 ! ! R9 R(4,16) 1.098 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3963 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0869 -DE/DX = 0.0 ! ! R12 R(6,7) 1.397 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0864 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3951 -DE/DX = 0.0 ! ! R15 R(7,10) 1.087 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0863 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.7639 -DE/DX = 0.0 ! ! A2 A(2,1,13) 118.7596 -DE/DX = 0.0 ! ! A3 A(5,1,13) 121.4733 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.3731 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.2196 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3706 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.4274 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.3774 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.127 -DE/DX = 0.0 ! ! A10 A(3,4,16) 112.0717 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.4211 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.0099 -DE/DX = 0.0 ! ! A13 A(15,4,16) 108.7712 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.3281 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.5764 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0949 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.6289 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.2109 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.1596 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.4317 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0426 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.5235 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.625 -DE/DX = 0.0 ! ! A24 A(2,8,9) 119.6949 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.6712 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 177.4557 -DE/DX = -0.0001 ! ! D2 D(5,1,2,8) -0.3679 -DE/DX = 0.0001 ! ! D3 D(13,1,2,3) -1.9069 -DE/DX = -0.0002 ! ! D4 D(13,1,2,8) -179.7304 -DE/DX = 0.0001 ! ! D5 D(2,1,5,6) 0.6484 -DE/DX = -0.0001 ! ! D6 D(2,1,5,12) -179.6391 -DE/DX = 0.0 ! ! D7 D(13,1,5,6) 179.9931 -DE/DX = 0.0 ! ! D8 D(13,1,5,12) -0.2943 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 115.2 -DE/DX = 0.0009 ! ! D10 D(8,2,3,4) -67.0027 -DE/DX = 0.0006 ! ! D11 D(1,2,8,7) -0.0791 -DE/DX = -0.0001 ! ! D12 D(1,2,8,9) 178.8418 -DE/DX = -0.0001 ! ! D13 D(3,2,8,7) -177.8362 -DE/DX = 0.0001 ! ! D14 D(3,2,8,9) 1.0847 -DE/DX = 0.0002 ! ! D15 D(2,3,4,14) 179.793 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -61.1877 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 60.7463 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) -0.4786 -DE/DX = 0.0 ! ! D19 D(1,5,6,11) 179.8135 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.8104 -DE/DX = 0.0 ! ! D21 D(12,5,6,11) 0.1024 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.0272 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) -179.421 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) 179.7353 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.2871 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) 0.25 -DE/DX = 0.0001 ! ! D27 D(6,7,8,9) -178.6601 -DE/DX = 0.0 ! ! D28 D(10,7,8,2) 179.7011 -DE/DX = 0.0 ! ! D29 D(10,7,8,9) 0.791 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01636957 RMS(Int)= 0.00480748 Iteration 2 RMS(Cart)= 0.00017779 RMS(Int)= 0.00480538 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00480538 Iteration 1 RMS(Cart)= 0.00669684 RMS(Int)= 0.00196741 Iteration 2 RMS(Cart)= 0.00274102 RMS(Int)= 0.00219235 Iteration 3 RMS(Cart)= 0.00112192 RMS(Int)= 0.00239364 Iteration 4 RMS(Cart)= 0.00045924 RMS(Int)= 0.00248956 Iteration 5 RMS(Cart)= 0.00018799 RMS(Int)= 0.00253077 Iteration 6 RMS(Cart)= 0.00007695 RMS(Int)= 0.00254795 Iteration 7 RMS(Cart)= 0.00003150 RMS(Int)= 0.00255503 Iteration 8 RMS(Cart)= 0.00001290 RMS(Int)= 0.00255794 Iteration 9 RMS(Cart)= 0.00000528 RMS(Int)= 0.00255913 Iteration 10 RMS(Cart)= 0.00000216 RMS(Int)= 0.00255962 Iteration 11 RMS(Cart)= 0.00000088 RMS(Int)= 0.00255982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.155607 -0.695653 -0.343427 2 6 0 0.148127 -0.434120 0.994971 3 8 0 1.396957 -0.785389 1.464661 4 6 0 2.194735 0.291877 1.945595 5 6 0 -1.431500 -0.412493 -0.832980 6 6 0 -2.402156 0.138996 0.005536 7 6 0 -2.093567 0.395560 1.343523 8 6 0 -0.823605 0.106862 1.843737 9 1 0 -0.586996 0.282579 2.889272 10 1 0 -2.847723 0.813460 2.005432 11 1 0 -3.393983 0.360976 -0.378232 12 1 0 -1.665088 -0.620649 -1.873916 13 1 0 0.612322 -1.126511 -0.978748 14 1 0 3.137232 -0.148213 2.279722 15 1 0 2.394617 1.022731 1.149877 16 1 0 1.722477 0.809986 2.790758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397127 0.000000 3 O 2.384888 1.379701 0.000000 4 C 3.426214 2.370519 1.424166 0.000000 5 C 1.395617 2.416008 3.663111 4.622358 0.000000 6 C 2.421858 2.794886 4.173344 4.991854 1.396216 7 C 2.791458 2.415585 3.686879 4.331601 2.414217 8 C 2.423621 1.399046 2.422955 3.025720 2.793578 9 H 3.404905 2.154633 2.665735 2.937455 3.879623 10 H 3.878408 3.398912 4.567938 5.069715 3.400768 11 H 3.406576 3.881290 5.259612 6.052993 2.157867 12 H 2.150943 3.398979 4.533140 5.506324 1.086941 13 H 1.085811 2.142533 2.588873 3.614919 2.169858 14 H 4.245397 3.266049 2.024568 1.092530 5.534625 15 H 3.418544 2.682000 2.088949 1.098757 4.542110 16 H 3.951869 2.692810 2.099933 1.098074 4.957167 6 7 8 9 10 6 C 0.000000 7 C 1.396876 0.000000 8 C 2.423188 1.395121 0.000000 9 H 3.410477 2.161448 1.086280 0.000000 10 H 2.157085 1.086975 2.149995 2.484732 0.000000 11 H 1.086404 2.157944 3.407134 4.308353 2.486965 12 H 2.157005 3.401204 3.880504 4.966494 4.301701 13 H 3.414294 3.877045 3.398458 4.287829 4.963943 14 H 5.994934 5.341668 3.992917 3.798291 6.067927 15 H 5.009943 4.535927 3.417193 3.530345 5.315815 16 H 5.021980 4.102246 2.806023 2.370976 4.637184 11 12 13 14 15 11 H 0.000000 12 H 2.487918 0.000000 13 H 4.315521 2.498764 0.000000 14 H 7.069708 6.366961 4.236728 0.000000 15 H 6.023365 5.322145 3.510963 1.788613 0.000000 16 H 6.035087 5.939823 4.380826 1.783490 1.785923 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8701717 1.5468231 1.2380494 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8461407111 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.74D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.001803 0.003309 -0.014238 Rot= 1.000000 0.000362 -0.000825 -0.000272 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766872293 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000306457 -0.000252843 0.000022341 2 6 -0.000596461 -0.001019504 0.000879146 3 8 0.000316300 0.000699613 -0.001611626 4 6 -0.000175548 -0.000065629 0.000696834 5 6 0.000106011 0.000033264 0.000121135 6 6 -0.000163114 -0.000053374 -0.000032798 7 6 0.000138015 0.000074904 0.000066979 8 6 -0.000023003 0.000600905 -0.000164890 9 1 -0.000209044 0.000050644 -0.000043783 10 1 0.000008575 -0.000008211 0.000019258 11 1 0.000012230 0.000031048 -0.000000601 12 1 0.000037854 -0.000002111 0.000014413 13 1 0.000017016 0.000050503 -0.000008544 14 1 -0.000045949 -0.000005239 0.000022006 15 1 -0.000023252 -0.000096176 0.000059782 16 1 0.000293912 -0.000037796 -0.000039653 ------------------------------------------------------------------- Cartesian Forces: Max 0.001611626 RMS 0.000372748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001138847 RMS 0.000263519 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 34 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00354 0.01684 0.02014 0.02112 0.02162 Eigenvalues --- 0.02229 0.02437 0.02455 0.02770 0.02875 Eigenvalues --- 0.10154 0.10306 0.12302 0.13382 0.15342 Eigenvalues --- 0.15864 0.15992 0.16840 0.18868 0.19698 Eigenvalues --- 0.21274 0.21600 0.22206 0.24729 0.26179 Eigenvalues --- 0.33082 0.33665 0.34475 0.34793 0.35175 Eigenvalues --- 0.35190 0.35293 0.35457 0.35569 0.38889 Eigenvalues --- 0.40855 0.42457 0.45879 0.47801 0.48223 Eigenvalues --- 0.494131000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.93614683D-05 EMin= 3.54484343D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01241998 RMS(Int)= 0.00016652 Iteration 2 RMS(Cart)= 0.00017817 RMS(Int)= 0.00001757 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001757 Iteration 1 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64019 -0.00018 0.00000 0.00015 0.00015 2.64034 R2 2.63733 -0.00008 0.00000 -0.00034 -0.00034 2.63699 R3 2.05189 0.00000 0.00000 -0.00014 -0.00014 2.05175 R4 2.60726 -0.00010 0.00000 -0.00107 -0.00107 2.60619 R5 2.64381 0.00027 0.00000 0.00015 0.00016 2.64397 R6 2.69128 0.00013 0.00000 -0.00038 -0.00038 2.69091 R7 2.06458 -0.00003 0.00000 -0.00013 -0.00013 2.06445 R8 2.07635 -0.00011 0.00000 -0.00038 -0.00038 2.07597 R9 2.07506 -0.00017 0.00000 -0.00032 -0.00032 2.07474 R10 2.63847 0.00006 0.00000 0.00030 0.00029 2.63876 R11 2.05402 -0.00002 0.00000 -0.00001 -0.00001 2.05401 R12 2.63971 0.00004 0.00000 -0.00016 -0.00016 2.63955 R13 2.05301 -0.00001 0.00000 -0.00005 -0.00005 2.05295 R14 2.63640 -0.00010 0.00000 0.00016 0.00016 2.63656 R15 2.05409 0.00000 0.00000 0.00003 0.00003 2.05412 R16 2.05277 -0.00008 0.00000 -0.00031 -0.00031 2.05247 A1 2.09071 -0.00004 0.00000 -0.00007 -0.00006 2.09065 A2 2.07264 0.00001 0.00000 -0.00017 -0.00017 2.07247 A3 2.11980 0.00003 0.00000 0.00023 0.00023 2.12003 A4 2.06603 -0.00098 0.00000 -0.00474 -0.00481 2.06122 A5 2.09735 0.00004 0.00000 0.00010 0.00005 2.09741 A6 2.11835 0.00095 0.00000 0.00563 0.00557 2.12392 A7 2.01464 0.00114 0.00000 0.00579 0.00579 2.02044 A8 1.85649 -0.00010 0.00000 -0.00143 -0.00143 1.85507 A9 1.93959 -0.00006 0.00000 -0.00033 -0.00033 1.93926 A10 1.95617 0.00034 0.00000 0.00272 0.00272 1.95889 A11 1.90973 0.00000 0.00000 0.00013 0.00012 1.90986 A12 1.90254 -0.00016 0.00000 -0.00170 -0.00170 1.90084 A13 1.89842 -0.00002 0.00000 0.00049 0.00049 1.89890 A14 2.10023 0.00010 0.00000 0.00037 0.00036 2.10059 A15 2.08696 -0.00009 0.00000 -0.00031 -0.00031 2.08664 A16 2.09599 -0.00001 0.00000 -0.00006 -0.00006 2.09593 A17 2.08772 -0.00006 0.00000 -0.00055 -0.00056 2.08717 A18 2.09814 0.00003 0.00000 0.00021 0.00022 2.09836 A19 2.09729 0.00003 0.00000 0.00036 0.00036 2.09765 A20 2.10194 0.00001 0.00000 0.00057 0.00056 2.10250 A21 2.09511 0.00001 0.00000 0.00010 0.00010 2.09521 A22 2.08609 -0.00002 0.00000 -0.00065 -0.00065 2.08544 A23 2.08835 -0.00005 0.00000 -0.00036 -0.00035 2.08800 A24 2.08884 0.00024 0.00000 0.00231 0.00231 2.09115 A25 2.10586 -0.00019 0.00000 -0.00197 -0.00197 2.10389 D1 3.08726 0.00016 0.00000 0.00979 0.00973 3.09699 D2 0.00270 -0.00011 0.00000 -0.00971 -0.00970 -0.00700 D3 -0.04459 0.00014 0.00000 0.00981 0.00977 -0.03482 D4 -3.12914 -0.00013 0.00000 -0.00968 -0.00967 -3.13881 D5 0.00770 0.00004 0.00000 0.00418 0.00417 0.01187 D6 -3.13780 0.00002 0.00000 0.00179 0.00179 -3.13601 D7 3.13927 0.00006 0.00000 0.00415 0.00413 -3.13978 D8 -0.00622 0.00004 0.00000 0.00176 0.00175 -0.00447 D9 2.07345 0.00060 0.00000 0.00000 0.00000 2.07345 D10 -1.12590 0.00083 0.00000 0.01955 0.01955 -1.10635 D11 -0.01055 0.00009 0.00000 0.00924 0.00925 -0.00130 D12 3.11345 0.00008 0.00000 0.00844 0.00845 3.12189 D13 -3.09336 -0.00012 0.00000 -0.01050 -0.01055 -3.10391 D14 0.03064 -0.00013 0.00000 -0.01130 -0.01135 0.01929 D15 3.13813 0.00006 0.00000 0.01920 0.01919 -3.12586 D16 -1.06786 -0.00004 0.00000 0.01831 0.01830 -1.04956 D17 1.06043 0.00013 0.00000 0.02063 0.02063 1.08106 D18 -0.01015 0.00003 0.00000 0.00178 0.00179 -0.00836 D19 3.13890 -0.00002 0.00000 -0.00156 -0.00156 3.13734 D20 3.13537 0.00006 0.00000 0.00418 0.00418 3.13954 D21 0.00123 0.00000 0.00000 0.00083 0.00083 0.00206 D22 0.00222 -0.00005 0.00000 -0.00225 -0.00225 -0.00002 D23 -3.12852 -0.00004 0.00000 -0.00378 -0.00378 -3.13231 D24 3.13636 0.00001 0.00000 0.00109 0.00110 3.13746 D25 0.00562 0.00002 0.00000 -0.00043 -0.00044 0.00518 D26 0.00808 -0.00002 0.00000 -0.00325 -0.00325 0.00482 D27 -3.11574 -0.00001 0.00000 -0.00248 -0.00250 -3.11823 D28 3.13888 -0.00002 0.00000 -0.00172 -0.00172 3.13716 D29 0.01506 -0.00002 0.00000 -0.00095 -0.00096 0.01410 Item Value Threshold Converged? Maximum Force 0.001139 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.049013 0.001800 NO RMS Displacement 0.012424 0.001200 NO Predicted change in Energy=-2.474519D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.155942 -0.699652 -0.340951 2 6 0 0.144939 -0.440796 0.998697 3 8 0 1.398127 -0.783990 1.461035 4 6 0 2.194676 0.291795 1.946706 5 6 0 -1.430801 -0.416006 -0.832400 6 6 0 -2.402284 0.137988 0.003762 7 6 0 -2.094078 0.398367 1.341009 8 6 0 -0.825237 0.108834 1.843816 9 1 0 -0.590854 0.290631 2.888645 10 1 0 -2.847283 0.821476 2.000719 11 1 0 -3.392914 0.361651 -0.382040 12 1 0 -1.662405 -0.623722 -1.873862 13 1 0 0.613533 -1.128854 -0.975396 14 1 0 3.147086 -0.146484 2.253786 15 1 0 2.372580 1.038576 1.160896 16 1 0 1.737101 0.790184 2.811359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397208 0.000000 3 O 2.381049 1.379137 0.000000 4 C 3.426623 2.374201 1.423966 0.000000 5 C 1.395436 2.415882 3.660340 4.622607 0.000000 6 C 2.422090 2.795217 4.173346 4.993069 1.396372 7 C 2.791237 2.415486 3.688885 4.332625 2.413886 8 C 2.423801 1.399129 2.426315 3.027199 2.793617 9 H 3.405892 2.155988 2.673748 2.940481 3.879565 10 H 3.878216 3.398643 4.570808 5.069993 3.400639 11 H 3.406763 3.881592 5.259609 6.053850 2.158115 12 H 2.150583 3.398756 4.529246 5.505632 1.086935 13 H 1.085738 2.142439 2.582772 3.613438 2.169770 14 H 4.236585 3.267224 2.023295 1.092461 5.527588 15 H 3.416197 2.679036 2.088393 1.098558 4.533734 16 H 3.967402 2.708512 2.101500 1.097903 4.976693 6 7 8 9 10 6 C 0.000000 7 C 1.396789 0.000000 8 C 2.423578 1.395207 0.000000 9 H 3.409858 2.160201 1.086118 0.000000 10 H 2.157085 1.086994 2.149686 2.482273 0.000000 11 H 1.086377 2.158059 3.407538 4.307431 2.487306 12 H 2.157103 3.400942 3.880543 4.966461 4.301733 13 H 3.414497 3.876764 3.398512 4.289091 4.963697 14 H 5.994918 5.347881 4.001576 3.816584 6.077290 15 H 4.994932 4.515899 3.399534 3.510908 5.291446 16 H 5.044053 4.122303 2.822402 2.382205 4.655609 11 12 13 14 15 11 H 0.000000 12 H 2.488203 0.000000 13 H 4.315703 2.498457 0.000000 14 H 7.069468 6.355818 4.220374 0.000000 15 H 6.006646 5.315457 3.515074 1.788473 0.000000 16 H 6.057928 5.958780 4.391426 1.782216 1.785933 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8685171 1.5466731 1.2376841 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8266098559 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.75D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000340 -0.003292 -0.000475 Rot= 1.000000 0.000540 0.000046 0.000151 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766896655 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000348309 -0.000649905 0.000142352 2 6 0.000327456 0.000965619 0.000085286 3 8 0.000230710 -0.000143586 -0.000877212 4 6 -0.000302458 -0.000120902 0.000625217 5 6 0.000007827 -0.000011606 -0.000010353 6 6 0.000017057 0.000000989 -0.000027881 7 6 0.000029235 -0.000005042 0.000020851 8 6 0.000018810 0.000018923 -0.000004525 9 1 0.000018599 0.000011009 0.000028013 10 1 0.000005256 -0.000007908 0.000001379 11 1 -0.000003857 0.000005307 0.000009546 12 1 0.000001834 -0.000000391 -0.000003942 13 1 0.000019505 -0.000012733 0.000010192 14 1 0.000027935 0.000000580 0.000006728 15 1 -0.000005203 -0.000015290 0.000003595 16 1 -0.000044397 -0.000035064 -0.000009248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000965619 RMS 0.000248377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001073533 RMS 0.000169829 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 34 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.44D-05 DEPred=-2.47D-05 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 5.01D-02 DXNew= 5.0454D-01 1.5016D-01 Trust test= 9.85D-01 RLast= 5.01D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00357 0.01685 0.02007 0.02113 0.02162 Eigenvalues --- 0.02229 0.02372 0.02442 0.02770 0.02869 Eigenvalues --- 0.10156 0.10301 0.12332 0.13364 0.15329 Eigenvalues --- 0.15867 0.15995 0.16839 0.19004 0.19895 Eigenvalues --- 0.21303 0.21640 0.22187 0.25116 0.26198 Eigenvalues --- 0.33114 0.33675 0.34502 0.34782 0.35175 Eigenvalues --- 0.35191 0.35293 0.35482 0.35593 0.38890 Eigenvalues --- 0.40916 0.42445 0.45918 0.47822 0.48312 Eigenvalues --- 0.495391000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.54361374D-07 EMin= 3.56961781D-03 Quartic linear search produced a step of -0.01332. Iteration 1 RMS(Cart)= 0.00059301 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64034 0.00004 0.00000 0.00009 0.00009 2.64043 R2 2.63699 -0.00004 0.00000 -0.00009 -0.00008 2.63691 R3 2.05175 0.00001 0.00000 0.00003 0.00003 2.05178 R4 2.60619 -0.00010 0.00001 -0.00018 -0.00017 2.60602 R5 2.64397 -0.00003 0.00000 -0.00003 -0.00004 2.64393 R6 2.69091 -0.00009 0.00001 -0.00016 -0.00015 2.69075 R7 2.06445 0.00002 0.00000 0.00007 0.00007 2.06452 R8 2.07597 -0.00001 0.00001 -0.00004 -0.00003 2.07594 R9 2.07474 0.00000 0.00000 -0.00002 -0.00002 2.07472 R10 2.63876 -0.00001 0.00000 -0.00001 -0.00002 2.63875 R11 2.05401 0.00000 0.00000 0.00001 0.00001 2.05402 R12 2.63955 0.00004 0.00000 0.00007 0.00007 2.63962 R13 2.05295 0.00000 0.00000 0.00000 0.00000 2.05295 R14 2.63656 -0.00002 0.00000 -0.00004 -0.00005 2.63651 R15 2.05412 -0.00001 0.00000 -0.00001 -0.00001 2.05411 R16 2.05247 0.00003 0.00000 0.00007 0.00008 2.05254 A1 2.09065 0.00002 0.00000 0.00009 0.00009 2.09074 A2 2.07247 -0.00004 0.00000 -0.00022 -0.00021 2.07225 A3 2.12003 0.00001 0.00000 0.00012 0.00012 2.12014 A4 2.06122 0.00003 0.00006 0.00005 0.00011 2.06134 A5 2.09741 0.00001 0.00000 0.00004 0.00004 2.09745 A6 2.12392 -0.00005 -0.00007 -0.00007 -0.00014 2.12378 A7 2.02044 -0.00014 -0.00008 -0.00040 -0.00047 2.01996 A8 1.85507 0.00005 0.00002 0.00023 0.00025 1.85532 A9 1.93926 0.00000 0.00000 0.00002 0.00002 1.93928 A10 1.95889 -0.00009 -0.00004 -0.00041 -0.00045 1.95844 A11 1.90986 0.00000 0.00000 0.00001 0.00001 1.90987 A12 1.90084 0.00002 0.00002 0.00006 0.00008 1.90093 A13 1.89890 0.00002 -0.00001 0.00010 0.00010 1.89900 A14 2.10059 -0.00003 0.00000 -0.00014 -0.00014 2.10045 A15 2.08664 0.00001 0.00000 0.00001 0.00001 2.08666 A16 2.09593 0.00002 0.00000 0.00013 0.00013 2.09606 A17 2.08717 0.00001 0.00001 0.00005 0.00006 2.08723 A18 2.09836 0.00000 0.00000 0.00007 0.00006 2.09842 A19 2.09765 -0.00001 0.00000 -0.00012 -0.00012 2.09753 A20 2.10250 0.00002 -0.00001 0.00008 0.00008 2.10258 A21 2.09521 -0.00001 0.00000 -0.00007 -0.00007 2.09514 A22 2.08544 -0.00001 0.00001 -0.00001 -0.00001 2.08543 A23 2.08800 -0.00003 0.00000 -0.00014 -0.00013 2.08787 A24 2.09115 0.00001 -0.00003 0.00007 0.00004 2.09119 A25 2.10389 0.00002 0.00003 0.00006 0.00009 2.10398 D1 3.09699 -0.00017 -0.00013 0.00032 0.00019 3.09717 D2 -0.00700 0.00014 0.00013 -0.00050 -0.00037 -0.00737 D3 -0.03482 -0.00018 -0.00013 0.00070 0.00057 -0.03425 D4 -3.13881 0.00013 0.00013 -0.00011 0.00002 -3.13879 D5 0.01187 -0.00006 -0.00006 0.00024 0.00018 0.01205 D6 -3.13601 -0.00004 -0.00002 0.00019 0.00017 -3.13584 D7 -3.13978 -0.00004 -0.00006 -0.00016 -0.00022 -3.14000 D8 -0.00447 -0.00002 -0.00002 -0.00021 -0.00023 -0.00470 D9 2.07345 0.00107 0.00000 0.00000 0.00000 2.07345 D10 -1.10635 0.00076 -0.00026 0.00083 0.00057 -1.10578 D11 -0.00130 -0.00014 -0.00012 0.00053 0.00040 -0.00090 D12 3.12189 -0.00012 -0.00011 0.00048 0.00036 3.12226 D13 -3.10391 0.00018 0.00014 -0.00032 -0.00018 -3.10408 D14 0.01929 0.00019 0.00015 -0.00037 -0.00021 0.01907 D15 -3.12586 -0.00001 -0.00026 -0.00046 -0.00072 -3.12658 D16 -1.04956 0.00002 -0.00024 -0.00030 -0.00054 -1.05010 D17 1.08106 -0.00002 -0.00027 -0.00045 -0.00072 1.08033 D18 -0.00836 -0.00003 -0.00002 -0.00001 -0.00003 -0.00839 D19 3.13734 0.00001 0.00002 0.00009 0.00011 3.13745 D20 3.13954 -0.00005 -0.00006 0.00004 -0.00002 3.13953 D21 0.00206 -0.00001 -0.00001 0.00013 0.00012 0.00218 D22 -0.00002 0.00003 0.00003 0.00004 0.00007 0.00005 D23 -3.13231 0.00005 0.00005 0.00006 0.00011 -3.13219 D24 3.13746 -0.00001 -0.00001 -0.00006 -0.00007 3.13739 D25 0.00518 0.00001 0.00001 -0.00003 -0.00003 0.00515 D26 0.00482 0.00005 0.00004 -0.00030 -0.00025 0.00457 D27 -3.11823 0.00004 0.00003 -0.00025 -0.00022 -3.11845 D28 3.13716 0.00003 0.00002 -0.00032 -0.00030 3.13686 D29 0.01410 0.00002 0.00001 -0.00027 -0.00026 0.01384 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.003005 0.001800 NO RMS Displacement 0.000593 0.001200 YES Predicted change in Energy=-1.333096D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.155930 -0.699734 -0.341101 2 6 0 0.145095 -0.441191 0.998626 3 8 0 1.398249 -0.784317 1.460840 4 6 0 2.194133 0.291825 1.946571 5 6 0 -1.430730 -0.415918 -0.832483 6 6 0 -2.401977 0.138176 0.003874 7 6 0 -2.093588 0.398408 1.341146 8 6 0 -0.824773 0.108739 1.843872 9 1 0 -0.590176 0.290608 2.888683 10 1 0 -2.846736 0.821495 2.000925 11 1 0 -3.392682 0.361959 -0.381658 12 1 0 -1.662408 -0.623560 -1.873947 13 1 0 0.613501 -1.129211 -0.975443 14 1 0 3.146617 -0.145818 2.254456 15 1 0 2.372135 1.038468 1.160678 16 1 0 1.735511 0.790069 2.810742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397257 0.000000 3 O 2.381096 1.379048 0.000000 4 C 3.426286 2.373704 1.423885 0.000000 5 C 1.395393 2.415952 3.660351 4.622086 0.000000 6 C 2.421946 2.795134 4.173183 4.992185 1.396364 7 C 2.791126 2.415357 3.688644 4.331565 2.413953 8 C 2.423858 1.399110 2.426127 3.026196 2.793802 9 H 3.406002 2.156031 2.673581 2.939379 3.879792 10 H 3.878099 3.398534 4.570582 5.068911 3.400656 11 H 3.406670 3.881508 5.259446 6.052940 2.158145 12 H 2.150557 3.398823 4.529268 5.505198 1.086939 13 H 1.085755 2.142364 2.582684 3.613296 2.169817 14 H 4.236810 3.267031 2.023437 1.092497 5.527590 15 H 3.415816 2.678686 2.088324 1.098540 4.533179 16 H 3.966255 2.707247 2.101113 1.097895 4.975196 6 7 8 9 10 6 C 0.000000 7 C 1.396825 0.000000 8 C 2.423641 1.395183 0.000000 9 H 3.409983 2.160264 1.086159 0.000000 10 H 2.157069 1.086988 2.149656 2.482342 0.000000 11 H 1.086376 2.158015 3.407531 4.307466 2.487154 12 H 2.157177 3.401051 3.880731 4.966692 4.301795 13 H 3.414445 3.876665 3.398483 4.289078 4.963593 14 H 5.994386 5.346968 4.000664 3.815276 6.076204 15 H 4.994083 4.514967 3.398731 3.510069 5.290530 16 H 5.042051 4.120086 2.820301 2.379990 4.653361 11 12 13 14 15 11 H 0.000000 12 H 2.488377 0.000000 13 H 4.315747 2.498551 0.000000 14 H 7.068902 6.355995 4.220899 0.000000 15 H 6.005796 5.314962 3.514916 1.788493 0.000000 16 H 6.055829 5.957391 4.390642 1.782291 1.785975 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8679839 1.5470500 1.2379224 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8417750302 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.75D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000160 -0.000072 -0.000068 Rot= 1.000000 -0.000018 -0.000010 0.000015 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766896788 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000283535 -0.000701782 0.000193356 2 6 0.000278201 0.001001176 0.000027681 3 8 0.000269998 -0.000192063 -0.000906712 4 6 -0.000270163 -0.000113834 0.000687466 5 6 -0.000000322 -0.000000216 -0.000000776 6 6 -0.000003176 0.000002928 0.000003289 7 6 -0.000000248 0.000000374 -0.000000234 8 6 0.000002296 0.000002300 -0.000001808 9 1 0.000001366 -0.000001339 0.000000472 10 1 0.000003258 0.000000798 0.000001637 11 1 -0.000002193 0.000006661 0.000001417 12 1 -0.000003877 0.000004080 0.000001146 13 1 0.000007363 0.000000511 0.000001488 14 1 0.000003010 -0.000001506 -0.000001620 15 1 -0.000003729 -0.000004071 -0.000002289 16 1 0.000001749 -0.000004017 -0.000004512 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001176 RMS 0.000257454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001069569 RMS 0.000166377 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 34 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.33D-07 DEPred=-1.33D-07 R= 9.95D-01 Trust test= 9.95D-01 RLast= 1.95D-03 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00361 0.01697 0.02015 0.02113 0.02155 Eigenvalues --- 0.02226 0.02429 0.02459 0.02770 0.02880 Eigenvalues --- 0.10157 0.10296 0.12302 0.13059 0.15308 Eigenvalues --- 0.15815 0.15984 0.16836 0.19167 0.19628 Eigenvalues --- 0.20571 0.21746 0.22172 0.25718 0.26211 Eigenvalues --- 0.33127 0.33700 0.34425 0.34750 0.35174 Eigenvalues --- 0.35185 0.35282 0.35468 0.35589 0.38901 Eigenvalues --- 0.40989 0.42436 0.45849 0.47854 0.48168 Eigenvalues --- 0.496191000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.33450310D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99451 0.00549 Iteration 1 RMS(Cart)= 0.00011840 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64043 0.00000 0.00000 0.00001 0.00001 2.64044 R2 2.63691 0.00000 0.00000 -0.00001 -0.00001 2.63690 R3 2.05178 0.00001 0.00000 0.00002 0.00002 2.05180 R4 2.60602 0.00000 0.00000 -0.00002 -0.00002 2.60601 R5 2.64393 0.00000 0.00000 -0.00001 -0.00001 2.64393 R6 2.69075 0.00000 0.00000 -0.00001 0.00000 2.69075 R7 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R8 2.07594 0.00000 0.00000 0.00000 0.00000 2.07593 R9 2.07472 0.00000 0.00000 -0.00001 -0.00001 2.07471 R10 2.63875 0.00000 0.00000 0.00000 0.00000 2.63875 R11 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R12 2.63962 0.00000 0.00000 0.00000 0.00000 2.63961 R13 2.05295 0.00000 0.00000 0.00001 0.00001 2.05296 R14 2.63651 0.00000 0.00000 0.00001 0.00001 2.63652 R15 2.05411 0.00000 0.00000 -0.00001 -0.00001 2.05410 R16 2.05254 0.00000 0.00000 0.00000 0.00000 2.05254 A1 2.09074 0.00001 0.00000 0.00003 0.00003 2.09077 A2 2.07225 -0.00001 0.00000 -0.00008 -0.00008 2.07217 A3 2.12014 0.00000 0.00000 0.00005 0.00005 2.12019 A4 2.06134 -0.00001 0.00000 -0.00003 -0.00003 2.06131 A5 2.09745 -0.00002 0.00000 -0.00002 -0.00002 2.09743 A6 2.12378 0.00001 0.00000 0.00005 0.00005 2.12383 A7 2.01996 0.00000 0.00000 -0.00001 0.00000 2.01996 A8 1.85532 0.00001 0.00000 0.00006 0.00006 1.85537 A9 1.93928 -0.00001 0.00000 -0.00003 -0.00003 1.93925 A10 1.95844 0.00000 0.00000 -0.00002 -0.00002 1.95842 A11 1.90987 0.00000 0.00000 0.00001 0.00001 1.90988 A12 1.90093 0.00000 0.00000 0.00000 0.00000 1.90093 A13 1.89900 0.00000 0.00000 -0.00002 -0.00002 1.89898 A14 2.10045 0.00000 0.00000 -0.00002 -0.00002 2.10043 A15 2.08666 0.00000 0.00000 0.00001 0.00001 2.08667 A16 2.09606 0.00000 0.00000 0.00000 0.00000 2.09607 A17 2.08723 -0.00001 0.00000 -0.00001 -0.00001 2.08722 A18 2.09842 0.00000 0.00000 0.00001 0.00001 2.09843 A19 2.09753 0.00000 0.00000 0.00000 0.00000 2.09753 A20 2.10258 0.00000 0.00000 0.00002 0.00002 2.10260 A21 2.09514 0.00000 0.00000 -0.00001 -0.00001 2.09513 A22 2.08543 0.00000 0.00000 -0.00001 -0.00001 2.08542 A23 2.08787 0.00001 0.00000 -0.00001 -0.00001 2.08786 A24 2.09119 0.00000 0.00000 0.00001 0.00001 2.09121 A25 2.10398 0.00000 0.00000 -0.00001 -0.00001 2.10397 D1 3.09717 -0.00017 0.00000 -0.00010 -0.00010 3.09707 D2 -0.00737 0.00015 0.00000 -0.00003 -0.00003 -0.00740 D3 -0.03425 -0.00019 0.00000 -0.00013 -0.00013 -0.03438 D4 -3.13879 0.00013 0.00000 -0.00006 -0.00006 -3.13885 D5 0.01205 -0.00006 0.00000 0.00000 0.00000 0.01205 D6 -3.13584 -0.00004 0.00000 0.00000 -0.00001 -3.13584 D7 -3.14000 -0.00004 0.00000 0.00003 0.00003 -3.13997 D8 -0.00470 -0.00002 0.00000 0.00002 0.00002 -0.00468 D9 2.07345 0.00107 0.00000 0.00000 0.00000 2.07345 D10 -1.10578 0.00074 0.00000 -0.00007 -0.00007 -1.10586 D11 -0.00090 -0.00015 0.00000 0.00004 0.00004 -0.00086 D12 3.12226 -0.00014 0.00000 -0.00002 -0.00002 3.12224 D13 -3.10408 0.00018 0.00000 0.00012 0.00012 -3.10397 D14 0.01907 0.00020 0.00000 0.00006 0.00006 0.01913 D15 -3.12658 0.00000 0.00000 0.00026 0.00027 -3.12632 D16 -1.05010 0.00001 0.00000 0.00029 0.00030 -1.04981 D17 1.08033 0.00000 0.00000 0.00023 0.00024 1.08057 D18 -0.00839 -0.00003 0.00000 0.00001 0.00001 -0.00838 D19 3.13745 0.00001 0.00000 -0.00001 -0.00001 3.13744 D20 3.13953 -0.00005 0.00000 0.00002 0.00002 3.13955 D21 0.00218 -0.00001 0.00000 -0.00001 -0.00001 0.00218 D22 0.00005 0.00003 0.00000 0.00000 0.00000 0.00005 D23 -3.13219 0.00005 0.00000 0.00002 0.00002 -3.13218 D24 3.13739 -0.00001 0.00000 0.00003 0.00003 3.13742 D25 0.00515 0.00001 0.00000 0.00004 0.00004 0.00520 D26 0.00457 0.00006 0.00000 -0.00003 -0.00003 0.00454 D27 -3.11845 0.00004 0.00000 0.00003 0.00004 -3.11841 D28 3.13686 0.00004 0.00000 -0.00005 -0.00004 3.13682 D29 0.01384 0.00002 0.00000 0.00002 0.00002 0.01386 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000450 0.001800 YES RMS Displacement 0.000118 0.001200 YES Predicted change in Energy=-4.278162D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3973 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3954 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0858 -DE/DX = 0.0 ! ! R4 R(2,3) 1.379 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3991 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4239 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0925 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0985 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0979 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3964 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0869 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3968 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0864 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3952 -DE/DX = 0.0 ! ! R15 R(7,10) 1.087 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0862 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.7907 -DE/DX = 0.0 ! ! A2 A(2,1,13) 118.7313 -DE/DX = 0.0 ! ! A3 A(5,1,13) 121.4754 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.1058 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.175 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.6839 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.7353 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.3018 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.1127 -DE/DX = 0.0 ! ! A10 A(3,4,16) 112.2102 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.4273 -DE/DX = 0.0 ! ! A12 A(14,4,16) 108.915 -DE/DX = 0.0 ! ! A13 A(15,4,16) 108.8047 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.3468 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.5567 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0955 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.5894 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.2308 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.1793 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.4688 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0426 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.4865 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.626 -DE/DX = 0.0 ! ! A24 A(2,8,9) 119.8165 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.5489 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 177.455 -DE/DX = -0.0002 ! ! D2 D(5,1,2,8) -0.4221 -DE/DX = 0.0002 ! ! D3 D(13,1,2,3) -1.9624 -DE/DX = -0.0002 ! ! D4 D(13,1,2,8) -179.8394 -DE/DX = 0.0001 ! ! D5 D(2,1,5,6) 0.6902 -DE/DX = -0.0001 ! ! D6 D(2,1,5,12) -179.6704 -DE/DX = 0.0 ! ! D7 D(13,1,5,6) -179.9089 -DE/DX = 0.0 ! ! D8 D(13,1,5,12) -0.2694 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 118.8 -DE/DX = 0.0011 ! ! D10 D(8,2,3,4) -63.3567 -DE/DX = 0.0007 ! ! D11 D(1,2,8,7) -0.0515 -DE/DX = -0.0002 ! ! D12 D(1,2,8,9) 178.8923 -DE/DX = -0.0001 ! ! D13 D(3,2,8,7) -177.8509 -DE/DX = 0.0002 ! ! D14 D(3,2,8,9) 1.0929 -DE/DX = 0.0002 ! ! D15 D(2,3,4,14) -179.14 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -60.1666 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 61.8986 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) -0.4809 -DE/DX = 0.0 ! ! D19 D(1,5,6,11) 179.7626 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.8815 -DE/DX = -0.0001 ! ! D21 D(12,5,6,11) 0.1251 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.0027 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) -179.4614 -DE/DX = 0.0001 ! ! D24 D(11,6,7,8) 179.7593 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.2952 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) 0.2619 -DE/DX = 0.0001 ! ! D27 D(6,7,8,9) -178.674 -DE/DX = 0.0 ! ! D28 D(10,7,8,2) 179.729 -DE/DX = 0.0 ! ! D29 D(10,7,8,9) 0.7931 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01633673 RMS(Int)= 0.00480690 Iteration 2 RMS(Cart)= 0.00017946 RMS(Int)= 0.00480478 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00480478 Iteration 1 RMS(Cart)= 0.00668049 RMS(Int)= 0.00196668 Iteration 2 RMS(Cart)= 0.00273345 RMS(Int)= 0.00219152 Iteration 3 RMS(Cart)= 0.00111852 RMS(Int)= 0.00239266 Iteration 4 RMS(Cart)= 0.00045773 RMS(Int)= 0.00248849 Iteration 5 RMS(Cart)= 0.00018732 RMS(Int)= 0.00252965 Iteration 6 RMS(Cart)= 0.00007666 RMS(Int)= 0.00254680 Iteration 7 RMS(Cart)= 0.00003137 RMS(Int)= 0.00255387 Iteration 8 RMS(Cart)= 0.00001284 RMS(Int)= 0.00255678 Iteration 9 RMS(Cart)= 0.00000526 RMS(Int)= 0.00255797 Iteration 10 RMS(Cart)= 0.00000215 RMS(Int)= 0.00255845 Iteration 11 RMS(Cart)= 0.00000088 RMS(Int)= 0.00255865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.161872 -0.704363 -0.355376 2 6 0 0.155366 -0.426975 0.976950 3 8 0 1.410019 -0.774297 1.431887 4 6 0 2.190683 0.290229 1.965722 5 6 0 -1.442476 -0.427974 -0.835763 6 6 0 -2.405395 0.133620 0.005039 7 6 0 -2.083287 0.406803 1.336383 8 6 0 -0.808501 0.124577 1.828157 9 1 0 -0.564145 0.314498 2.869298 10 1 0 -2.830663 0.833204 2.000575 11 1 0 -3.400838 0.351136 -0.371801 12 1 0 -1.685516 -0.648324 -1.872023 13 1 0 0.600538 -1.141383 -0.993056 14 1 0 3.146735 -0.148569 2.260651 15 1 0 2.363758 1.070574 1.212035 16 1 0 1.721834 0.747244 2.847102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397382 0.000000 3 O 2.381184 1.379041 0.000000 4 C 3.451263 2.373723 1.423949 0.000000 5 C 1.395388 2.416408 3.660451 4.643702 0.000000 6 C 2.421882 2.795779 4.173439 4.999273 1.396263 7 C 2.790802 2.415770 3.688808 4.321628 2.413650 8 C 2.423446 1.399215 2.426280 3.006903 2.793512 9 H 3.405646 2.156029 2.673752 2.899330 3.879460 10 H 3.877765 3.398857 4.570651 5.050737 3.400360 11 H 3.406649 3.882162 5.259680 6.060761 2.158115 12 H 2.150546 3.399189 4.529241 5.534806 1.086949 13 H 1.085768 2.142308 2.582704 3.651361 2.169700 14 H 4.254337 3.267061 2.023504 1.092504 5.543167 15 H 3.462078 2.678602 2.088421 1.098607 4.574553 16 H 3.988907 2.707412 2.101226 1.097959 4.995747 6 7 8 9 10 6 C 0.000000 7 C 1.396731 0.000000 8 C 2.423616 1.395196 0.000000 9 H 3.409824 2.160125 1.086165 0.000000 10 H 2.156950 1.086987 2.149656 2.482103 0.000000 11 H 1.086383 2.157993 3.407544 4.307307 2.487098 12 H 2.157088 3.400792 3.880446 4.966349 4.301547 13 H 3.414303 3.876349 3.398131 4.288806 4.963261 14 H 5.999464 5.340022 3.988177 3.788868 6.063069 15 H 5.007948 4.498028 3.367156 3.448302 5.259291 16 H 5.048552 4.108177 2.797956 2.326685 4.631331 11 12 13 14 15 11 H 0.000000 12 H 2.488357 0.000000 13 H 4.315621 2.498346 0.000000 14 H 7.074619 6.378040 4.249166 0.000000 15 H 6.021353 5.372396 3.586659 1.788564 0.000000 16 H 6.063004 5.985632 4.423916 1.782344 1.786072 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8845846 1.5468227 1.2341434 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8235744460 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.75D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.001841 0.004001 -0.014133 Rot= 1.000000 0.000367 -0.000829 -0.000323 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766994873 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000238808 -0.000370467 0.000028595 2 6 -0.000520938 -0.000904895 0.000958216 3 8 0.000311005 0.000773130 -0.001751465 4 6 -0.000188886 -0.000137462 0.000791997 5 6 0.000145222 0.000039756 0.000114804 6 6 -0.000176440 -0.000044055 -0.000004125 7 6 0.000115240 0.000059616 0.000032657 8 6 -0.000001439 0.000608383 -0.000157174 9 1 -0.000227616 0.000063456 -0.000063768 10 1 0.000011059 -0.000004829 0.000019054 11 1 0.000012215 0.000031373 -0.000001920 12 1 0.000037119 -0.000004974 0.000016328 13 1 0.000020287 0.000041566 -0.000011176 14 1 -0.000048324 -0.000009451 0.000014869 15 1 -0.000024622 -0.000091387 0.000061094 16 1 0.000297310 -0.000049761 -0.000047986 ------------------------------------------------------------------- Cartesian Forces: Max 0.001751465 RMS 0.000390060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001239545 RMS 0.000289512 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 35 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00361 0.01697 0.02015 0.02113 0.02155 Eigenvalues --- 0.02226 0.02429 0.02459 0.02770 0.02880 Eigenvalues --- 0.10157 0.10296 0.12302 0.13060 0.15308 Eigenvalues --- 0.15815 0.15983 0.16835 0.19166 0.19628 Eigenvalues --- 0.20567 0.21733 0.22170 0.25712 0.26212 Eigenvalues --- 0.33127 0.33700 0.34425 0.34750 0.35174 Eigenvalues --- 0.35185 0.35282 0.35468 0.35589 0.38902 Eigenvalues --- 0.40988 0.42434 0.45849 0.47854 0.48168 Eigenvalues --- 0.496201000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.57424070D-05 EMin= 3.60984886D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01455818 RMS(Int)= 0.00022915 Iteration 2 RMS(Cart)= 0.00024205 RMS(Int)= 0.00001998 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001998 Iteration 1 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64067 -0.00015 0.00000 0.00038 0.00039 2.64106 R2 2.63690 -0.00011 0.00000 -0.00054 -0.00054 2.63636 R3 2.05180 0.00001 0.00000 -0.00010 -0.00010 2.05171 R4 2.60601 -0.00012 0.00000 -0.00137 -0.00137 2.60464 R5 2.64413 0.00028 0.00000 0.00008 0.00009 2.64422 R6 2.69087 0.00012 0.00000 -0.00065 -0.00065 2.69023 R7 2.06453 -0.00004 0.00000 -0.00006 -0.00006 2.06447 R8 2.07607 -0.00011 0.00000 -0.00045 -0.00045 2.07562 R9 2.07484 -0.00018 0.00000 -0.00032 -0.00032 2.07452 R10 2.63856 0.00007 0.00000 0.00035 0.00034 2.63890 R11 2.05404 -0.00002 0.00000 0.00000 0.00000 2.05403 R12 2.63944 0.00002 0.00000 -0.00018 -0.00018 2.63926 R13 2.05297 0.00000 0.00000 -0.00006 -0.00006 2.05290 R14 2.63654 -0.00007 0.00000 0.00020 0.00020 2.63674 R15 2.05411 0.00000 0.00000 0.00003 0.00003 2.05414 R16 2.05255 -0.00010 0.00000 -0.00028 -0.00028 2.05227 A1 2.09124 -0.00003 0.00000 0.00008 0.00009 2.09133 A2 2.07197 0.00001 0.00000 -0.00039 -0.00040 2.07157 A3 2.11994 0.00002 0.00000 0.00031 0.00031 2.12025 A4 2.06132 -0.00105 0.00000 -0.00498 -0.00505 2.05627 A5 2.09657 0.00002 0.00000 0.00010 0.00006 2.09663 A6 2.12388 0.00104 0.00000 0.00591 0.00584 2.12973 A7 2.01992 0.00124 0.00000 0.00574 0.00574 2.02567 A8 1.85533 -0.00011 0.00000 -0.00130 -0.00130 1.85403 A9 1.93927 -0.00004 0.00000 -0.00013 -0.00013 1.93914 A10 1.95845 0.00031 0.00000 0.00215 0.00215 1.96060 A11 1.90988 0.00001 0.00000 0.00020 0.00020 1.91008 A12 1.90092 -0.00016 0.00000 -0.00171 -0.00171 1.89921 A13 1.89899 -0.00002 0.00000 0.00067 0.00067 1.89966 A14 2.10049 0.00010 0.00000 0.00022 0.00021 2.10070 A15 2.08663 -0.00009 0.00000 -0.00030 -0.00030 2.08633 A16 2.09605 -0.00001 0.00000 0.00008 0.00008 2.09613 A17 2.08704 -0.00007 0.00000 -0.00052 -0.00053 2.08651 A18 2.09851 0.00003 0.00000 0.00028 0.00028 2.09879 A19 2.09762 0.00003 0.00000 0.00026 0.00026 2.09788 A20 2.10264 0.00003 0.00000 0.00072 0.00072 2.10336 A21 2.09508 0.00001 0.00000 0.00004 0.00004 2.09513 A22 2.08541 -0.00003 0.00000 -0.00075 -0.00075 2.08466 A23 2.08831 -0.00005 0.00000 -0.00054 -0.00053 2.08778 A24 2.09103 0.00026 0.00000 0.00258 0.00258 2.09361 A25 2.10372 -0.00020 0.00000 -0.00205 -0.00205 2.10166 D1 3.08716 0.00014 0.00000 0.01055 0.01049 3.09765 D2 0.00165 -0.00008 0.00000 -0.01021 -0.01021 -0.00855 D3 -0.04558 0.00012 0.00000 0.01100 0.01095 -0.03463 D4 -3.13109 -0.00011 0.00000 -0.00976 -0.00975 -3.14083 D5 0.00849 0.00003 0.00000 0.00425 0.00423 0.01272 D6 -3.13828 0.00001 0.00000 0.00197 0.00197 -3.13632 D7 3.14098 0.00006 0.00000 0.00378 0.00376 -3.13845 D8 -0.00579 0.00004 0.00000 0.00150 0.00149 -0.00430 D9 2.13628 0.00077 0.00000 0.00000 0.00000 2.13628 D10 -1.06232 0.00096 0.00000 0.02090 0.02091 -1.04142 D11 -0.00995 0.00008 0.00000 0.01001 0.01001 0.00007 D12 3.11430 0.00007 0.00000 0.00937 0.00939 3.12369 D13 -3.09340 -0.00009 0.00000 -0.01115 -0.01121 -3.10461 D14 0.03085 -0.00009 0.00000 -0.01179 -0.01183 0.01902 D15 -3.12631 0.00007 0.00000 0.02358 0.02358 -3.10274 D16 -1.04982 -0.00002 0.00000 0.02297 0.02296 -1.02686 D17 1.08060 0.00016 0.00000 0.02527 0.02527 1.10587 D18 -0.01023 0.00003 0.00000 0.00189 0.00189 -0.00833 D19 3.13800 -0.00002 0.00000 -0.00136 -0.00135 3.13665 D20 3.13657 0.00005 0.00000 0.00418 0.00417 3.14075 D21 0.00162 0.00000 0.00000 0.00094 0.00093 0.00255 D22 0.00184 -0.00004 0.00000 -0.00208 -0.00208 -0.00024 D23 -3.12914 -0.00004 0.00000 -0.00388 -0.00388 -3.13302 D24 3.13680 0.00001 0.00000 0.00116 0.00117 3.13796 D25 0.00582 0.00002 0.00000 -0.00064 -0.00064 0.00518 D26 0.00820 -0.00001 0.00000 -0.00385 -0.00386 0.00434 D27 -3.11592 -0.00001 0.00000 -0.00326 -0.00328 -3.11920 D28 3.13924 -0.00002 0.00000 -0.00206 -0.00206 3.13718 D29 0.01512 -0.00002 0.00000 -0.00147 -0.00148 0.01364 Item Value Threshold Converged? Maximum Force 0.001240 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.057946 0.001800 NO RMS Displacement 0.014565 0.001200 NO Predicted change in Energy=-2.797183D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.162229 -0.708758 -0.352439 2 6 0 0.151951 -0.433977 0.981366 3 8 0 1.410898 -0.772858 1.428545 4 6 0 2.190476 0.289748 1.966860 5 6 0 -1.441461 -0.431643 -0.835229 6 6 0 -2.405251 0.132893 0.002900 7 6 0 -2.083747 0.410104 1.333456 8 6 0 -0.810214 0.127109 1.828334 9 1 0 -0.568275 0.324054 2.868577 10 1 0 -2.830231 0.842127 1.995037 11 1 0 -3.399427 0.352190 -0.376149 12 1 0 -1.682248 -0.651784 -1.872059 13 1 0 0.601806 -1.144789 -0.988764 14 1 0 3.157889 -0.144267 2.229987 15 1 0 2.336992 1.087376 1.226092 16 1 0 1.739312 0.722472 2.869268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397587 0.000000 3 O 2.377129 1.378317 0.000000 4 C 3.451288 2.377091 1.423607 0.000000 5 C 1.395103 2.416399 3.657465 4.643606 0.000000 6 C 2.421940 2.796072 4.173229 5.000245 1.396443 7 C 2.790399 2.415529 3.690662 4.322577 2.413351 8 C 2.423702 1.399262 2.429632 3.008286 2.793786 9 H 3.406834 2.157522 2.682169 2.902581 3.879653 10 H 3.877387 3.398438 4.573431 5.051081 3.400232 11 H 3.406703 3.882420 5.259456 6.061403 2.158421 12 H 2.150104 3.399082 4.525063 5.533694 1.086948 13 H 1.085717 2.142203 2.576111 3.649313 2.169583 14 H 4.243909 3.267821 2.022230 1.092470 5.534632 15 H 3.458897 2.673726 2.087847 1.098369 4.564337 16 H 4.005456 2.724200 2.102273 1.097789 5.017230 6 7 8 9 10 6 C 0.000000 7 C 1.396635 0.000000 8 C 2.424125 1.395305 0.000000 9 H 3.409271 2.158855 1.086015 0.000000 10 H 2.156903 1.087002 2.149304 2.479500 0.000000 11 H 1.086349 2.158035 3.407995 4.306328 2.487277 12 H 2.157296 3.400608 3.880725 4.966571 4.301636 13 H 3.414420 3.875899 3.398171 4.290183 4.962841 14 H 5.998771 5.346572 3.997601 3.809385 6.073364 15 H 4.989599 4.473606 3.345103 3.423593 5.229877 16 H 5.073566 4.131836 2.817460 2.341728 4.653957 11 12 13 14 15 11 H 0.000000 12 H 2.488858 0.000000 13 H 4.315798 2.498033 0.000000 14 H 7.073670 6.364847 4.230244 0.000000 15 H 6.001181 5.364467 3.591520 1.788469 0.000000 16 H 6.089045 6.006316 4.434523 1.781089 1.786170 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8829350 1.5468561 1.2338644 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8140481590 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.75D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000208 -0.003629 -0.000338 Rot= 1.000000 0.000631 0.000089 0.000223 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.767023149 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000357560 -0.000836570 0.000234719 2 6 0.000346385 0.001138083 0.000022311 3 8 0.000289259 -0.000162664 -0.001080589 4 6 -0.000308293 -0.000174893 0.000815021 5 6 0.000012666 -0.000008522 -0.000006060 6 6 -0.000013770 0.000002855 0.000023653 7 6 -0.000017137 0.000004175 -0.000023976 8 6 0.000033887 0.000014811 0.000004453 9 1 0.000024376 0.000005392 0.000001276 10 1 0.000004103 0.000002214 -0.000000534 11 1 -0.000004979 0.000008377 0.000000273 12 1 -0.000005542 0.000004902 0.000002860 13 1 0.000013638 0.000000457 0.000005716 14 1 0.000009753 0.000005966 -0.000005392 15 1 -0.000004088 0.000003919 0.000001287 16 1 -0.000022700 -0.000008504 0.000004981 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138083 RMS 0.000301777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001316132 RMS 0.000205233 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 35 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.83D-05 DEPred=-2.80D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.72D-02 DXNew= 5.0454D-01 1.7170D-01 Trust test= 1.01D+00 RLast= 5.72D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00354 0.01696 0.02010 0.02113 0.02154 Eigenvalues --- 0.02216 0.02419 0.02430 0.02770 0.02875 Eigenvalues --- 0.10161 0.10307 0.12319 0.13053 0.15324 Eigenvalues --- 0.15828 0.15987 0.16835 0.19186 0.19741 Eigenvalues --- 0.20580 0.21747 0.22171 0.25994 0.26300 Eigenvalues --- 0.33192 0.33709 0.34439 0.34758 0.35174 Eigenvalues --- 0.35186 0.35284 0.35472 0.35612 0.38908 Eigenvalues --- 0.40987 0.42442 0.45862 0.47841 0.48233 Eigenvalues --- 0.496541000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.56957994D-07 EMin= 3.54122476D-03 Quartic linear search produced a step of 0.01670. Iteration 1 RMS(Cart)= 0.00113826 RMS(Int)= 0.00000137 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64106 0.00001 0.00001 0.00003 0.00003 2.64109 R2 2.63636 0.00000 -0.00001 -0.00001 -0.00002 2.63634 R3 2.05171 0.00001 0.00000 0.00003 0.00003 2.05173 R4 2.60464 -0.00004 -0.00002 -0.00008 -0.00011 2.60454 R5 2.64422 -0.00002 0.00000 -0.00005 -0.00004 2.64418 R6 2.69023 0.00001 -0.00001 0.00005 0.00004 2.69026 R7 2.06447 0.00000 0.00000 0.00001 0.00000 2.06447 R8 2.07562 0.00000 -0.00001 0.00000 -0.00001 2.07561 R9 2.07452 0.00001 -0.00001 0.00005 0.00005 2.07457 R10 2.63890 0.00001 0.00001 0.00004 0.00005 2.63894 R11 2.05403 0.00000 0.00000 0.00000 0.00000 2.05403 R12 2.63926 -0.00001 0.00000 -0.00003 -0.00003 2.63923 R13 2.05290 0.00001 0.00000 0.00001 0.00001 2.05292 R14 2.63674 0.00003 0.00000 0.00006 0.00006 2.63680 R15 2.05414 0.00000 0.00000 -0.00001 -0.00001 2.05413 R16 2.05227 0.00001 0.00000 0.00002 0.00001 2.05228 A1 2.09133 0.00001 0.00000 0.00003 0.00003 2.09136 A2 2.07157 -0.00002 -0.00001 -0.00014 -0.00014 2.07143 A3 2.12025 0.00001 0.00001 0.00011 0.00012 2.12036 A4 2.05627 0.00004 -0.00008 0.00019 0.00010 2.05637 A5 2.09663 -0.00001 0.00000 -0.00001 -0.00001 2.09662 A6 2.12973 -0.00004 0.00010 -0.00016 -0.00007 2.12966 A7 2.02567 -0.00006 0.00010 -0.00027 -0.00018 2.02549 A8 1.85403 0.00003 -0.00002 0.00018 0.00016 1.85419 A9 1.93914 0.00001 0.00000 0.00004 0.00004 1.93917 A10 1.96060 -0.00004 0.00004 -0.00026 -0.00022 1.96038 A11 1.91008 0.00000 0.00000 0.00001 0.00001 1.91010 A12 1.89921 0.00001 -0.00003 0.00008 0.00005 1.89926 A13 1.89966 0.00000 0.00001 -0.00004 -0.00003 1.89962 A14 2.10070 0.00000 0.00000 -0.00001 -0.00001 2.10069 A15 2.08633 0.00000 -0.00001 0.00003 0.00002 2.08635 A16 2.09613 0.00000 0.00000 -0.00001 -0.00001 2.09612 A17 2.08651 -0.00001 -0.00001 -0.00001 -0.00002 2.08649 A18 2.09879 0.00000 0.00000 0.00003 0.00003 2.09883 A19 2.09788 0.00000 0.00000 -0.00001 -0.00001 2.09787 A20 2.10336 0.00001 0.00001 0.00002 0.00003 2.10339 A21 2.09513 0.00000 0.00000 -0.00004 -0.00004 2.09509 A22 2.08466 0.00000 -0.00001 0.00002 0.00001 2.08467 A23 2.08778 0.00000 -0.00001 -0.00001 -0.00002 2.08776 A24 2.09361 -0.00002 0.00004 -0.00013 -0.00008 2.09352 A25 2.10166 0.00002 -0.00003 0.00013 0.00010 2.10176 D1 3.09765 -0.00020 0.00018 0.00003 0.00020 3.09785 D2 -0.00855 0.00018 -0.00017 -0.00040 -0.00057 -0.00913 D3 -0.03463 -0.00023 0.00018 0.00002 0.00020 -0.03443 D4 -3.14083 0.00015 -0.00016 -0.00041 -0.00057 -3.14141 D5 0.01272 -0.00007 0.00007 0.00011 0.00018 0.01291 D6 -3.13632 -0.00005 0.00003 0.00000 0.00004 -3.13628 D7 -3.13845 -0.00004 0.00006 0.00012 0.00018 -3.13826 D8 -0.00430 -0.00002 0.00002 0.00001 0.00004 -0.00427 D9 2.13628 0.00132 0.00000 0.00000 0.00000 2.13628 D10 -1.04142 0.00093 0.00035 0.00044 0.00079 -1.04062 D11 0.00007 -0.00018 0.00017 0.00042 0.00059 0.00065 D12 3.12369 -0.00015 0.00016 0.00047 0.00062 3.12431 D13 -3.10461 0.00022 -0.00019 -0.00004 -0.00023 -3.10483 D14 0.01902 0.00024 -0.00020 0.00001 -0.00019 0.01883 D15 -3.10274 0.00000 0.00039 0.00211 0.00251 -3.10023 D16 -1.02686 0.00002 0.00038 0.00226 0.00264 -1.02421 D17 1.10587 0.00000 0.00042 0.00204 0.00247 1.10833 D18 -0.00833 -0.00003 0.00003 0.00016 0.00019 -0.00814 D19 3.13665 0.00001 -0.00002 -0.00004 -0.00006 3.13659 D20 3.14075 -0.00006 0.00007 0.00027 0.00034 3.14109 D21 0.00255 -0.00001 0.00002 0.00007 0.00009 0.00264 D22 -0.00024 0.00003 -0.00003 -0.00014 -0.00017 -0.00041 D23 -3.13302 0.00006 -0.00006 -0.00018 -0.00025 -3.13327 D24 3.13796 -0.00001 0.00002 0.00006 0.00007 3.13804 D25 0.00518 0.00001 -0.00001 0.00001 0.00000 0.00518 D26 0.00434 0.00007 -0.00006 -0.00015 -0.00021 0.00413 D27 -3.11920 0.00005 -0.00005 -0.00019 -0.00025 -3.11944 D28 3.13718 0.00005 -0.00003 -0.00010 -0.00014 3.13704 D29 0.01364 0.00002 -0.00002 -0.00015 -0.00017 0.01347 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.005214 0.001800 NO RMS Displacement 0.001138 0.001200 YES Predicted change in Energy=-8.698482D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.162224 -0.709151 -0.352413 2 6 0 0.151961 -0.434453 0.981427 3 8 0 1.410866 -0.773195 1.428661 4 6 0 2.190100 0.289649 1.967052 5 6 0 -1.441396 -0.431899 -0.835246 6 6 0 -2.405111 0.132911 0.002826 7 6 0 -2.083465 0.410441 1.333264 8 6 0 -0.809946 0.127321 1.828194 9 1 0 -0.567755 0.324708 2.868301 10 1 0 -2.829816 0.842886 1.994713 11 1 0 -3.399250 0.352384 -0.376237 12 1 0 -1.682190 -0.652005 -1.872079 13 1 0 0.601888 -1.145236 -0.988629 14 1 0 3.158565 -0.143375 2.227937 15 1 0 2.334232 1.088542 1.227186 16 1 0 1.739784 0.720473 2.870823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397605 0.000000 3 O 2.377170 1.378262 0.000000 4 C 3.451224 2.376929 1.423625 0.000000 5 C 1.395091 2.416422 3.657480 4.643412 0.000000 6 C 2.421942 2.796101 4.173214 4.999871 1.396467 7 C 2.790368 2.415526 3.690588 4.321994 2.413343 8 C 2.423689 1.399238 2.429518 3.007641 2.793809 9 H 3.406804 2.157454 2.681957 2.901593 3.879686 10 H 3.877352 3.398431 4.573348 5.050385 3.400214 11 H 3.406723 3.882457 5.259449 6.061004 2.158468 12 H 2.150105 3.399109 4.525105 5.533559 1.086946 13 H 1.085731 2.142142 2.576073 3.649296 2.169652 14 H 4.243342 3.267748 2.022367 1.092473 5.534075 15 H 3.458197 2.672493 2.087885 1.098365 4.562975 16 H 4.006333 2.724858 2.102156 1.097813 5.018248 6 7 8 9 10 6 C 0.000000 7 C 1.396618 0.000000 8 C 2.424160 1.395337 0.000000 9 H 3.409341 2.158950 1.086021 0.000000 10 H 2.156862 1.086997 2.149334 2.479633 0.000000 11 H 1.086357 2.158021 3.408030 4.306409 2.487218 12 H 2.157308 3.400593 3.880744 4.966602 4.301607 13 H 3.414482 3.875879 3.398112 4.290071 4.962817 14 H 5.998495 5.346590 3.997768 3.809807 6.073533 15 H 4.987350 4.470696 3.342306 3.420268 5.226551 16 H 5.074523 4.132486 2.817805 2.341233 4.654438 11 12 13 14 15 11 H 0.000000 12 H 2.488903 0.000000 13 H 4.315901 2.498155 0.000000 14 H 7.073361 6.364099 4.229258 0.000000 15 H 5.998810 5.363451 3.591743 1.788477 0.000000 16 H 6.090038 6.007389 4.435205 1.781144 1.786165 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8827330 1.5470262 1.2339658 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8200232563 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.75D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000139 -0.000400 -0.000006 Rot= 1.000000 0.000053 0.000018 0.000044 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.767023243 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000333443 -0.000870442 0.000251511 2 6 0.000324010 0.001205546 0.000006661 3 8 0.000345107 -0.000174619 -0.001109353 4 6 -0.000338278 -0.000161900 0.000839679 5 6 0.000003139 0.000000067 -0.000001807 6 6 0.000001147 0.000004662 0.000011211 7 6 -0.000003627 0.000003732 -0.000002725 8 6 -0.000002040 0.000000849 0.000004013 9 1 0.000005256 0.000000877 -0.000000584 10 1 0.000003904 0.000004754 0.000003910 11 1 0.000000294 0.000003621 0.000000307 12 1 -0.000004909 0.000000904 0.000001904 13 1 -0.000003401 -0.000002963 0.000000664 14 1 -0.000000401 -0.000006886 -0.000003444 15 1 0.000000692 -0.000004242 -0.000002132 16 1 0.000002550 -0.000003959 0.000000185 ------------------------------------------------------------------- Cartesian Forces: Max 0.001205546 RMS 0.000313479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001328408 RMS 0.000206589 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 35 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.39D-08 DEPred=-8.70D-08 R= 1.08D+00 Trust test= 1.08D+00 RLast= 4.71D-03 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00313 0.01711 0.02024 0.02113 0.02163 Eigenvalues --- 0.02245 0.02425 0.02456 0.02770 0.02876 Eigenvalues --- 0.10161 0.10337 0.12329 0.13074 0.15265 Eigenvalues --- 0.15769 0.15976 0.16820 0.19169 0.19837 Eigenvalues --- 0.20583 0.21787 0.22186 0.25920 0.26208 Eigenvalues --- 0.33217 0.33702 0.34451 0.34720 0.35175 Eigenvalues --- 0.35185 0.35287 0.35471 0.35613 0.38613 Eigenvalues --- 0.40975 0.42442 0.45864 0.47828 0.48469 Eigenvalues --- 0.496791000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.53197249D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08866 -0.08866 Iteration 1 RMS(Cart)= 0.00022291 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64109 0.00001 0.00000 0.00001 0.00001 2.64110 R2 2.63634 -0.00001 0.00000 -0.00001 -0.00002 2.63632 R3 2.05173 0.00000 0.00000 0.00000 0.00000 2.05173 R4 2.60454 0.00000 -0.00001 0.00001 0.00000 2.60454 R5 2.64418 0.00000 0.00000 0.00001 0.00000 2.64418 R6 2.69026 0.00001 0.00000 0.00003 0.00003 2.69029 R7 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R8 2.07561 0.00000 0.00000 -0.00001 -0.00001 2.07560 R9 2.07457 0.00000 0.00000 0.00001 0.00001 2.07458 R10 2.63894 0.00000 0.00000 0.00000 0.00001 2.63895 R11 2.05403 0.00000 0.00000 0.00000 0.00000 2.05403 R12 2.63923 -0.00001 0.00000 0.00000 -0.00001 2.63922 R13 2.05292 0.00000 0.00000 0.00000 0.00000 2.05292 R14 2.63680 0.00000 0.00001 0.00000 0.00000 2.63681 R15 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R16 2.05228 0.00000 0.00000 0.00000 0.00000 2.05228 A1 2.09136 0.00001 0.00000 0.00000 0.00000 2.09136 A2 2.07143 0.00000 -0.00001 0.00000 -0.00001 2.07141 A3 2.12036 0.00000 0.00001 0.00000 0.00001 2.12037 A4 2.05637 0.00000 0.00001 -0.00001 0.00000 2.05637 A5 2.09662 -0.00001 0.00000 0.00001 0.00000 2.09662 A6 2.12966 0.00000 -0.00001 0.00000 0.00000 2.12966 A7 2.02549 -0.00001 -0.00002 -0.00002 -0.00004 2.02545 A8 1.85419 0.00000 0.00001 -0.00003 -0.00002 1.85417 A9 1.93917 0.00000 0.00000 0.00001 0.00001 1.93918 A10 1.96038 0.00000 -0.00002 -0.00001 -0.00003 1.96035 A11 1.91010 0.00000 0.00000 0.00003 0.00003 1.91013 A12 1.89926 0.00000 0.00000 -0.00001 -0.00001 1.89925 A13 1.89962 0.00000 0.00000 0.00002 0.00001 1.89964 A14 2.10069 0.00000 0.00000 -0.00001 -0.00001 2.10068 A15 2.08635 0.00000 0.00000 0.00001 0.00001 2.08637 A16 2.09612 0.00000 0.00000 0.00000 0.00000 2.09611 A17 2.08649 0.00000 0.00000 0.00002 0.00001 2.08650 A18 2.09883 0.00000 0.00000 -0.00003 -0.00003 2.09880 A19 2.09787 0.00000 0.00000 0.00002 0.00001 2.09788 A20 2.10339 0.00000 0.00000 -0.00001 -0.00001 2.10338 A21 2.09509 0.00000 0.00000 0.00002 0.00002 2.09511 A22 2.08467 0.00000 0.00000 -0.00001 -0.00001 2.08466 A23 2.08776 0.00001 0.00000 0.00000 0.00000 2.08776 A24 2.09352 -0.00001 -0.00001 -0.00001 -0.00002 2.09350 A25 2.10176 0.00000 0.00001 0.00001 0.00002 2.10178 D1 3.09785 -0.00021 0.00002 0.00003 0.00005 3.09790 D2 -0.00913 0.00019 -0.00005 0.00008 0.00003 -0.00910 D3 -0.03443 -0.00024 0.00002 0.00004 0.00006 -0.03438 D4 -3.14141 0.00016 -0.00005 0.00008 0.00003 -3.14138 D5 0.01291 -0.00008 0.00002 -0.00003 -0.00002 0.01289 D6 -3.13628 -0.00005 0.00000 -0.00001 -0.00001 -3.13629 D7 -3.13826 -0.00005 0.00002 -0.00004 -0.00002 -3.13828 D8 -0.00427 -0.00002 0.00000 -0.00001 -0.00001 -0.00427 D9 2.13628 0.00133 0.00000 0.00000 0.00000 2.13628 D10 -1.04062 0.00092 0.00007 -0.00004 0.00003 -1.04060 D11 0.00065 -0.00019 0.00005 -0.00007 -0.00002 0.00063 D12 3.12431 -0.00017 0.00006 -0.00004 0.00001 3.12433 D13 -3.10483 0.00022 -0.00002 -0.00003 -0.00005 -3.10488 D14 0.01883 0.00025 -0.00002 0.00001 -0.00001 0.01882 D15 -3.10023 0.00000 0.00022 0.00030 0.00053 -3.09971 D16 -1.02421 0.00000 0.00023 0.00032 0.00055 -1.02366 D17 1.10833 0.00000 0.00022 0.00034 0.00056 1.10889 D18 -0.00814 -0.00004 0.00002 -0.00002 0.00000 -0.00815 D19 3.13659 0.00001 -0.00001 0.00000 0.00000 3.13659 D20 3.14109 -0.00006 0.00003 -0.00004 -0.00001 3.14107 D21 0.00264 -0.00001 0.00001 -0.00002 -0.00001 0.00262 D22 -0.00041 0.00004 -0.00002 0.00003 0.00001 -0.00040 D23 -3.13327 0.00006 -0.00002 0.00002 0.00000 -3.13327 D24 3.13804 -0.00001 0.00001 0.00000 0.00001 3.13805 D25 0.00518 0.00001 0.00000 0.00000 0.00000 0.00518 D26 0.00413 0.00008 -0.00002 0.00002 0.00000 0.00413 D27 -3.11944 0.00005 -0.00002 -0.00001 -0.00003 -3.11948 D28 3.13704 0.00005 -0.00001 0.00003 0.00001 3.13705 D29 0.01347 0.00003 -0.00002 -0.00001 -0.00002 0.01344 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000979 0.001800 YES RMS Displacement 0.000223 0.001200 YES Predicted change in Energy=-3.135475D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3976 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3951 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0857 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3783 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3992 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4236 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0925 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0984 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0978 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3965 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0869 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3966 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0864 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3953 -DE/DX = 0.0 ! ! R15 R(7,10) 1.087 -DE/DX = 0.0 ! ! R16 R(8,9) 1.086 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.826 -DE/DX = 0.0 ! ! A2 A(2,1,13) 118.684 -DE/DX = 0.0 ! ! A3 A(5,1,13) 121.4878 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.8213 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.1273 -DE/DX = 0.0 ! ! A6 A(3,2,8) 122.0205 -DE/DX = 0.0 ! ! A7 A(2,3,4) 116.0519 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.2374 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.1064 -DE/DX = 0.0 ! ! A10 A(3,4,16) 112.3212 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.4406 -DE/DX = 0.0 ! ! A12 A(14,4,16) 108.8196 -DE/DX = 0.0 ! ! A13 A(15,4,16) 108.8404 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.3607 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.5393 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0986 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.5469 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.2539 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.1989 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.5155 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0398 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.4428 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.6199 -DE/DX = 0.0 ! ! A24 A(2,8,9) 119.9499 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.4221 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 177.4938 -DE/DX = -0.0002 ! ! D2 D(5,1,2,8) -0.5229 -DE/DX = 0.0002 ! ! D3 D(13,1,2,3) -1.9728 -DE/DX = -0.0002 ! ! D4 D(13,1,2,8) -179.9894 -DE/DX = 0.0002 ! ! D5 D(2,1,5,6) 0.7395 -DE/DX = -0.0001 ! ! D6 D(2,1,5,12) -179.6957 -DE/DX = -0.0001 ! ! D7 D(13,1,5,6) -179.8093 -DE/DX = 0.0 ! ! D8 D(13,1,5,12) -0.2444 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 122.4 -DE/DX = 0.0013 ! ! D10 D(8,2,3,4) -59.6233 -DE/DX = 0.0009 ! ! D11 D(1,2,8,7) 0.0373 -DE/DX = -0.0002 ! ! D12 D(1,2,8,9) 179.0099 -DE/DX = -0.0002 ! ! D13 D(3,2,8,7) -177.8938 -DE/DX = 0.0002 ! ! D14 D(3,2,8,9) 1.0788 -DE/DX = 0.0002 ! ! D15 D(2,3,4,14) -177.6302 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -58.6831 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 63.5029 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) -0.4666 -DE/DX = 0.0 ! ! D19 D(1,5,6,11) 179.7135 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.9709 -DE/DX = -0.0001 ! ! D21 D(12,5,6,11) 0.1511 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.0236 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) -179.5231 -DE/DX = 0.0001 ! ! D24 D(11,6,7,8) 179.7964 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.2968 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) 0.2367 -DE/DX = 0.0001 ! ! D27 D(6,7,8,9) -178.731 -DE/DX = 0.0001 ! ! D28 D(10,7,8,2) 179.7392 -DE/DX = 0.0001 ! ! D29 D(10,7,8,9) 0.7716 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01629788 RMS(Int)= 0.00480628 Iteration 2 RMS(Cart)= 0.00018140 RMS(Int)= 0.00480414 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00480414 Iteration 1 RMS(Cart)= 0.00666186 RMS(Int)= 0.00196594 Iteration 2 RMS(Cart)= 0.00272498 RMS(Int)= 0.00219067 Iteration 3 RMS(Cart)= 0.00111475 RMS(Int)= 0.00239167 Iteration 4 RMS(Cart)= 0.00045607 RMS(Int)= 0.00248740 Iteration 5 RMS(Cart)= 0.00018660 RMS(Int)= 0.00252851 Iteration 6 RMS(Cart)= 0.00007635 RMS(Int)= 0.00254564 Iteration 7 RMS(Cart)= 0.00003124 RMS(Int)= 0.00255270 Iteration 8 RMS(Cart)= 0.00001278 RMS(Int)= 0.00255559 Iteration 9 RMS(Cart)= 0.00000523 RMS(Int)= 0.00255678 Iteration 10 RMS(Cart)= 0.00000214 RMS(Int)= 0.00255726 Iteration 11 RMS(Cart)= 0.00000088 RMS(Int)= 0.00255746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.167798 -0.713143 -0.366248 2 6 0 0.162264 -0.419304 0.959782 3 8 0 1.422743 -0.761489 1.399909 4 6 0 2.186531 0.287470 1.985790 5 6 0 -1.452787 -0.443913 -0.838025 6 6 0 -2.408480 0.128072 0.004198 7 6 0 -2.073443 0.418821 1.328398 8 6 0 -0.793938 0.143729 1.812329 9 1 0 -0.542146 0.349392 2.848551 10 1 0 -2.814246 0.854350 1.994050 11 1 0 -3.407357 0.340793 -0.366172 12 1 0 -1.704734 -0.676942 -1.869381 13 1 0 0.589484 -1.156530 -1.005584 14 1 0 3.158871 -0.144491 2.233724 15 1 0 2.324579 1.117934 1.280226 16 1 0 1.726700 0.675249 2.904233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397725 0.000000 3 O 2.377281 1.378264 0.000000 4 C 3.475079 2.376947 1.423707 0.000000 5 C 1.395083 2.416837 3.657578 4.664063 0.000000 6 C 2.421886 2.796691 4.173439 5.006619 1.396373 7 C 2.790098 2.415929 3.690740 4.312400 2.413071 8 C 2.423319 1.399344 2.429646 2.988970 2.793525 9 H 3.406472 2.157437 2.682053 2.862493 3.879361 10 H 3.877077 3.398752 4.573403 5.032811 3.399957 11 H 3.406689 3.883052 5.259651 6.068455 2.158415 12 H 2.150091 3.399444 4.525098 5.561868 1.086957 13 H 1.085734 2.142121 2.576193 3.685649 2.169509 14 H 4.260275 3.267737 2.022393 1.092477 5.549116 15 H 3.503664 2.672338 2.088028 1.098430 4.603786 16 H 4.026512 2.725142 2.102284 1.097886 5.036483 6 7 8 9 10 6 C 0.000000 7 C 1.396527 0.000000 8 C 2.424114 1.395349 0.000000 9 H 3.409183 2.158832 1.086026 0.000000 10 H 2.156765 1.086999 2.149337 2.479434 0.000000 11 H 1.086361 2.158004 3.408029 4.306269 2.487201 12 H 2.157222 3.400358 3.880469 4.966272 4.301392 13 H 3.414330 3.875614 3.397817 4.289842 4.962541 14 H 6.003372 5.339854 3.985642 3.784106 6.060796 15 H 5.000992 4.453502 3.310189 3.356846 5.194857 16 H 5.080288 4.121905 2.797925 2.292804 4.634728 11 12 13 14 15 11 H 0.000000 12 H 2.488845 0.000000 13 H 4.315735 2.497917 0.000000 14 H 7.078864 6.385423 4.256652 0.000000 15 H 6.014122 5.420052 3.661784 1.788552 0.000000 16 H 6.096389 6.032459 4.464901 1.781199 1.786289 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8993265 1.5469871 1.2302187 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8060741785 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.75D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.001879 0.004642 -0.014000 Rot= 1.000000 0.000375 -0.000829 -0.000378 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.767150398 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000160279 -0.000530886 0.000057705 2 6 -0.000424083 -0.000743229 0.001011353 3 8 0.000332742 0.000860284 -0.001938233 4 6 -0.000235751 -0.000217495 0.000932198 5 6 0.000180793 0.000048143 0.000108362 6 6 -0.000183906 -0.000034067 0.000028390 7 6 0.000089895 0.000049257 -0.000006275 8 6 0.000023936 0.000618658 -0.000149466 9 1 -0.000233981 0.000079055 -0.000081151 10 1 0.000013311 -0.000000932 0.000017952 11 1 0.000011895 0.000030436 -0.000002638 12 1 0.000036325 -0.000008467 0.000018655 13 1 0.000016240 0.000031643 -0.000014943 14 1 -0.000046655 -0.000013417 0.000005242 15 1 -0.000030978 -0.000086480 0.000064633 16 1 0.000289937 -0.000082502 -0.000051782 ------------------------------------------------------------------- Cartesian Forces: Max 0.001938233 RMS 0.000416459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001281686 RMS 0.000320103 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 36 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00313 0.01711 0.02024 0.02113 0.02163 Eigenvalues --- 0.02245 0.02425 0.02456 0.02770 0.02876 Eigenvalues --- 0.10161 0.10338 0.12330 0.13075 0.15265 Eigenvalues --- 0.15769 0.15976 0.16819 0.19169 0.19837 Eigenvalues --- 0.20579 0.21775 0.22185 0.25916 0.26207 Eigenvalues --- 0.33217 0.33701 0.34451 0.34720 0.35175 Eigenvalues --- 0.35185 0.35287 0.35471 0.35613 0.38614 Eigenvalues --- 0.40973 0.42440 0.45864 0.47828 0.48469 Eigenvalues --- 0.496811000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.02308210D-05 EMin= 3.12942283D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02148774 RMS(Int)= 0.00050305 Iteration 2 RMS(Cart)= 0.00052401 RMS(Int)= 0.00002444 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00002444 Iteration 1 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64132 -0.00012 0.00000 0.00064 0.00065 2.64197 R2 2.63632 -0.00013 0.00000 -0.00082 -0.00082 2.63550 R3 2.05174 0.00001 0.00000 -0.00006 -0.00006 2.05168 R4 2.60454 -0.00015 0.00000 -0.00162 -0.00162 2.60292 R5 2.64438 0.00029 0.00000 0.00001 0.00002 2.64440 R6 2.69042 0.00009 0.00000 -0.00052 -0.00052 2.68990 R7 2.06448 -0.00004 0.00000 -0.00006 -0.00006 2.06442 R8 2.07573 -0.00011 0.00000 -0.00059 -0.00059 2.07514 R9 2.07470 -0.00019 0.00000 -0.00015 -0.00015 2.07456 R10 2.63876 0.00007 0.00000 0.00054 0.00053 2.63929 R11 2.05405 -0.00002 0.00000 0.00001 0.00001 2.05406 R12 2.63905 -0.00001 0.00000 -0.00036 -0.00037 2.63869 R13 2.05292 0.00000 0.00000 -0.00007 -0.00007 2.05286 R14 2.63683 -0.00005 0.00000 0.00040 0.00040 2.63722 R15 2.05413 0.00000 0.00000 0.00002 0.00002 2.05415 R16 2.05229 -0.00012 0.00000 -0.00032 -0.00032 2.05197 A1 2.09181 -0.00002 0.00000 0.00013 0.00014 2.09195 A2 2.07121 0.00001 0.00000 -0.00064 -0.00065 2.07057 A3 2.12013 0.00001 0.00000 0.00051 0.00050 2.12063 A4 2.05638 -0.00109 0.00000 -0.00519 -0.00528 2.05109 A5 2.09581 0.00001 0.00000 0.00012 0.00006 2.09587 A6 2.12971 0.00109 0.00000 0.00619 0.00610 2.13581 A7 2.02542 0.00128 0.00000 0.00550 0.00550 2.03092 A8 1.85413 -0.00011 0.00000 -0.00136 -0.00136 1.85277 A9 1.93920 -0.00002 0.00000 0.00019 0.00019 1.93940 A10 1.96037 0.00026 0.00000 0.00138 0.00138 1.96175 A11 1.91013 0.00001 0.00000 0.00059 0.00059 1.91072 A12 1.89925 -0.00016 0.00000 -0.00185 -0.00184 1.89740 A13 1.89964 0.00000 0.00000 0.00093 0.00093 1.90057 A14 2.10074 0.00010 0.00000 0.00014 0.00013 2.10087 A15 2.08633 -0.00009 0.00000 -0.00019 -0.00018 2.08615 A16 2.09610 -0.00001 0.00000 0.00004 0.00004 2.09613 A17 2.08633 -0.00007 0.00000 -0.00044 -0.00045 2.08588 A18 2.09887 0.00003 0.00000 0.00006 0.00006 2.09894 A19 2.09797 0.00003 0.00000 0.00039 0.00039 2.09836 A20 2.10342 0.00004 0.00000 0.00075 0.00074 2.10417 A21 2.09506 0.00000 0.00000 0.00016 0.00016 2.09523 A22 2.08466 -0.00004 0.00000 -0.00089 -0.00089 2.08377 A23 2.08819 -0.00006 0.00000 -0.00064 -0.00063 2.08756 A24 2.09333 0.00027 0.00000 0.00253 0.00252 2.09585 A25 2.10154 -0.00021 0.00000 -0.00188 -0.00189 2.09966 D1 3.08804 0.00012 0.00000 0.01216 0.01209 3.10013 D2 -0.00005 -0.00005 0.00000 -0.01113 -0.01112 -0.01117 D3 -0.04553 0.00009 0.00000 0.01295 0.01288 -0.03265 D4 -3.13363 -0.00008 0.00000 -0.01034 -0.01032 3.13923 D5 0.00934 0.00001 0.00000 0.00449 0.00448 0.01382 D6 -3.13873 0.00000 0.00000 0.00221 0.00220 -3.13652 D7 -3.14050 0.00004 0.00000 0.00368 0.00365 -3.13684 D8 -0.00538 0.00003 0.00000 0.00139 0.00138 -0.00400 D9 2.19911 0.00106 0.00000 0.00000 0.00000 2.19911 D10 -0.99708 0.00120 0.00000 0.02356 0.02357 -0.97351 D11 -0.00846 0.00005 0.00000 0.01109 0.01109 0.00263 D12 3.11638 0.00005 0.00000 0.01123 0.01125 3.12762 D13 -3.09425 -0.00006 0.00000 -0.01284 -0.01291 -3.10716 D14 0.03059 -0.00005 0.00000 -0.01269 -0.01275 0.01784 D15 -3.09970 0.00008 0.00000 0.03964 0.03964 -3.06006 D16 -1.02367 0.00002 0.00000 0.03964 0.03964 -0.98403 D17 1.10892 0.00020 0.00000 0.04197 0.04197 1.15089 D18 -0.01000 0.00003 0.00000 0.00214 0.00215 -0.00786 D19 3.13715 -0.00002 0.00000 -0.00141 -0.00141 3.13574 D20 3.13810 0.00004 0.00000 0.00444 0.00443 -3.14065 D21 0.00207 -0.00001 0.00000 0.00089 0.00088 0.00295 D22 0.00139 -0.00004 0.00000 -0.00216 -0.00216 -0.00076 D23 -3.13022 -0.00003 0.00000 -0.00450 -0.00451 -3.13473 D24 3.13743 0.00001 0.00000 0.00138 0.00139 3.13882 D25 0.00581 0.00002 0.00000 -0.00095 -0.00096 0.00485 D26 0.00780 0.00000 0.00000 -0.00444 -0.00445 0.00335 D27 -3.11696 -0.00002 0.00000 -0.00462 -0.00465 -3.12161 D28 3.13948 -0.00001 0.00000 -0.00211 -0.00211 3.13737 D29 0.01472 -0.00002 0.00000 -0.00229 -0.00231 0.01241 Item Value Threshold Converged? Maximum Force 0.001282 0.000450 NO RMS Force 0.000276 0.000300 YES Maximum Displacement 0.085563 0.001800 NO RMS Displacement 0.021514 0.001200 NO Predicted change in Energy=-3.537123D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.168173 -0.719478 -0.362293 2 6 0 0.158335 -0.427649 0.965420 3 8 0 1.422990 -0.760759 1.397782 4 6 0 2.185593 0.286444 1.987665 5 6 0 -1.451079 -0.448608 -0.837504 6 6 0 -2.407566 0.128134 0.001029 7 6 0 -2.073591 0.423995 1.324160 8 6 0 -0.795775 0.147405 1.812284 9 1 0 -0.546230 0.362092 2.847040 10 1 0 -2.813199 0.867066 1.986174 11 1 0 -3.404669 0.343352 -0.372563 12 1 0 -1.700496 -0.682050 -1.869385 13 1 0 0.590788 -1.163357 -0.999236 14 1 0 3.174011 -0.133266 2.188445 15 1 0 2.282252 1.139530 1.303005 16 1 0 1.753050 0.637148 2.933759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398068 0.000000 3 O 2.373050 1.377407 0.000000 4 C 3.474823 2.380060 1.423432 0.000000 5 C 1.394648 2.416855 3.654341 4.663396 0.000000 6 C 2.421844 2.796926 4.173033 5.006885 1.396652 7 C 2.789672 2.415675 3.692579 4.312750 2.412830 8 C 2.423666 1.399354 2.433000 2.989757 2.793928 9 H 3.407718 2.158841 2.690533 2.864804 3.879672 10 H 3.876671 3.398270 4.576168 5.032400 3.399930 11 H 3.406556 3.883251 5.259227 6.068356 2.158677 12 H 2.149590 3.399425 4.520701 5.560261 1.086960 13 H 1.085701 2.141998 2.569112 3.683327 2.169388 14 H 4.245010 3.267530 2.021131 1.092446 5.535998 15 H 3.497672 2.661022 2.087681 1.098116 4.587126 16 H 4.049134 2.747956 2.102928 1.097807 5.066333 6 7 8 9 10 6 C 0.000000 7 C 1.396334 0.000000 8 C 2.424642 1.395558 0.000000 9 H 3.408678 2.157737 1.085856 0.000000 10 H 2.156700 1.087011 2.148988 2.476941 0.000000 11 H 1.086326 2.158041 3.408560 4.305447 2.487519 12 H 2.157498 3.400186 3.880877 4.966611 4.301535 13 H 3.414470 3.875148 3.397837 4.291112 4.962098 14 H 6.000593 5.347416 3.997433 3.810422 6.073571 15 H 4.971162 4.414273 3.273825 3.314930 5.148260 16 H 5.115733 4.156852 2.827377 2.317296 4.669198 11 12 13 14 15 11 H 0.000000 12 H 2.489203 0.000000 13 H 4.315851 2.497758 0.000000 14 H 7.075660 6.366158 4.230300 0.000000 15 H 5.981848 5.407817 3.669421 1.788644 0.000000 16 H 6.133526 6.061142 4.478964 1.779932 1.786561 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8968537 1.5473572 1.2301227 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8056709772 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.76D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000292 -0.005203 -0.000005 Rot= 0.999999 0.000950 0.000234 0.000457 Ang= 0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.767187667 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000381133 -0.001104108 0.000371680 2 6 0.000416019 0.001411923 -0.000041558 3 8 0.000402682 -0.000055728 -0.001397231 4 6 -0.000460102 -0.000325727 0.001077500 5 6 -0.000029954 0.000002587 0.000011534 6 6 -0.000024849 -0.000009425 -0.000009549 7 6 -0.000000710 0.000013772 -0.000012554 8 6 0.000067352 0.000020225 -0.000014194 9 1 0.000026437 0.000004700 0.000008252 10 1 -0.000004735 0.000004396 -0.000008989 11 1 -0.000012636 0.000011792 0.000016803 12 1 -0.000000929 0.000007431 0.000006432 13 1 -0.000003256 0.000008553 -0.000007677 14 1 0.000031202 0.000021973 -0.000014119 15 1 -0.000002516 0.000004222 0.000002713 16 1 -0.000022871 -0.000016584 0.000010957 ------------------------------------------------------------------- Cartesian Forces: Max 0.001411923 RMS 0.000389411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001763639 RMS 0.000275523 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 36 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.73D-05 DEPred=-3.54D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.28D-02 DXNew= 5.0454D-01 2.4827D-01 Trust test= 1.05D+00 RLast= 8.28D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00290 0.01710 0.02018 0.02112 0.02163 Eigenvalues --- 0.02233 0.02381 0.02433 0.02769 0.02868 Eigenvalues --- 0.10165 0.10358 0.12350 0.13086 0.15287 Eigenvalues --- 0.15773 0.15977 0.16826 0.19172 0.19962 Eigenvalues --- 0.20655 0.21791 0.22181 0.26190 0.26698 Eigenvalues --- 0.33297 0.33728 0.34472 0.34719 0.35174 Eigenvalues --- 0.35185 0.35289 0.35472 0.35665 0.38613 Eigenvalues --- 0.40990 0.42461 0.45874 0.47808 0.48600 Eigenvalues --- 0.497701000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.19637467D-07 EMin= 2.90437639D-03 Quartic linear search produced a step of 0.06866. Iteration 1 RMS(Cart)= 0.00402782 RMS(Int)= 0.00001733 Iteration 2 RMS(Cart)= 0.00001787 RMS(Int)= 0.00000177 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000177 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64197 -0.00002 0.00004 -0.00006 -0.00002 2.64195 R2 2.63550 0.00004 -0.00006 0.00011 0.00005 2.63555 R3 2.05168 0.00000 0.00000 0.00001 0.00001 2.05169 R4 2.60292 -0.00006 -0.00011 -0.00009 -0.00020 2.60272 R5 2.64440 -0.00004 0.00000 -0.00007 -0.00007 2.64433 R6 2.68990 -0.00002 -0.00004 0.00002 -0.00002 2.68988 R7 2.06442 0.00002 0.00000 0.00004 0.00004 2.06446 R8 2.07514 0.00000 -0.00004 -0.00002 -0.00006 2.07508 R9 2.07456 0.00002 -0.00001 0.00011 0.00010 2.07466 R10 2.63929 0.00000 0.00004 0.00001 0.00005 2.63934 R11 2.05406 -0.00001 0.00000 -0.00002 -0.00001 2.05404 R12 2.63869 -0.00001 -0.00003 -0.00002 -0.00005 2.63864 R13 2.05286 0.00001 0.00000 0.00002 0.00001 2.05287 R14 2.63722 0.00003 0.00003 0.00005 0.00007 2.63730 R15 2.05415 0.00000 0.00000 0.00000 0.00000 2.05415 R16 2.05197 0.00001 -0.00002 0.00004 0.00002 2.05199 A1 2.09195 0.00000 0.00001 -0.00008 -0.00007 2.09188 A2 2.07057 0.00001 -0.00004 0.00007 0.00002 2.07059 A3 2.12063 0.00000 0.00003 0.00001 0.00004 2.12068 A4 2.05109 0.00008 -0.00036 0.00057 0.00020 2.05130 A5 2.09587 -0.00001 0.00000 0.00002 0.00002 2.09588 A6 2.13581 -0.00009 0.00042 -0.00057 -0.00016 2.13565 A7 2.03092 -0.00008 0.00038 -0.00061 -0.00024 2.03068 A8 1.85277 0.00005 -0.00009 0.00036 0.00026 1.85303 A9 1.93940 0.00000 0.00001 0.00002 0.00004 1.93943 A10 1.96175 -0.00005 0.00009 -0.00041 -0.00032 1.96143 A11 1.91072 -0.00002 0.00004 -0.00006 -0.00002 1.91070 A12 1.89740 0.00001 -0.00013 0.00014 0.00001 1.89742 A13 1.90057 0.00000 0.00006 -0.00003 0.00003 1.90060 A14 2.10087 0.00001 0.00001 0.00007 0.00008 2.10095 A15 2.08615 -0.00001 -0.00001 -0.00003 -0.00005 2.08610 A16 2.09613 0.00000 0.00000 -0.00004 -0.00004 2.09610 A17 2.08588 -0.00002 -0.00003 -0.00005 -0.00008 2.08580 A18 2.09894 0.00003 0.00000 0.00012 0.00013 2.09907 A19 2.09836 0.00000 0.00003 -0.00008 -0.00005 2.09831 A20 2.10417 0.00001 0.00005 -0.00003 0.00002 2.10419 A21 2.09523 -0.00002 0.00001 -0.00010 -0.00009 2.09514 A22 2.08377 0.00001 -0.00006 0.00013 0.00007 2.08384 A23 2.08756 0.00002 -0.00004 0.00006 0.00002 2.08758 A24 2.09585 -0.00003 0.00017 -0.00030 -0.00012 2.09573 A25 2.09966 0.00001 -0.00013 0.00023 0.00010 2.09976 D1 3.10013 -0.00026 0.00083 0.00009 0.00092 3.10105 D2 -0.01117 0.00023 -0.00076 -0.00069 -0.00145 -0.01262 D3 -0.03265 -0.00029 0.00088 0.00020 0.00108 -0.03157 D4 3.13923 0.00019 -0.00071 -0.00058 -0.00129 3.13794 D5 0.01382 -0.00009 0.00031 0.00038 0.00068 0.01451 D6 -3.13652 -0.00006 0.00015 0.00012 0.00027 -3.13625 D7 -3.13684 -0.00005 0.00025 0.00027 0.00052 -3.13632 D8 -0.00400 -0.00003 0.00009 0.00001 0.00011 -0.00389 D9 2.19911 0.00176 0.00000 0.00000 0.00000 2.19911 D10 -0.97351 0.00126 0.00162 0.00081 0.00243 -0.97108 D11 0.00263 -0.00023 0.00076 0.00050 0.00126 0.00389 D12 3.12762 -0.00020 0.00077 0.00066 0.00144 3.12906 D13 -3.10716 0.00028 -0.00089 -0.00034 -0.00123 -3.10839 D14 0.01784 0.00031 -0.00088 -0.00018 -0.00106 0.01678 D15 -3.06006 0.00003 0.00272 0.00644 0.00916 -3.05091 D16 -0.98403 0.00004 0.00272 0.00659 0.00931 -0.97472 D17 1.15089 0.00001 0.00288 0.00627 0.00915 1.16004 D18 -0.00786 -0.00005 0.00015 0.00012 0.00027 -0.00759 D19 3.13574 0.00001 -0.00010 -0.00009 -0.00019 3.13556 D20 -3.14065 -0.00007 0.00030 0.00038 0.00068 -3.13997 D21 0.00295 -0.00001 0.00006 0.00017 0.00023 0.00318 D22 -0.00076 0.00004 -0.00015 -0.00031 -0.00046 -0.00122 D23 -3.13473 0.00007 -0.00031 -0.00032 -0.00063 -3.13536 D24 3.13882 -0.00002 0.00010 -0.00010 -0.00001 3.13881 D25 0.00485 0.00002 -0.00007 -0.00011 -0.00018 0.00467 D26 0.00335 0.00010 -0.00031 0.00000 -0.00030 0.00305 D27 -3.12161 0.00007 -0.00032 -0.00016 -0.00048 -3.12209 D28 3.13737 0.00007 -0.00014 0.00001 -0.00013 3.13724 D29 0.01241 0.00003 -0.00016 -0.00015 -0.00031 0.01210 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.017902 0.001800 NO RMS Displacement 0.004028 0.001200 NO Predicted change in Energy=-5.604443D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.168085 -0.720842 -0.362055 2 6 0 0.158256 -0.429088 0.965707 3 8 0 1.422906 -0.761526 1.398254 4 6 0 2.184557 0.286234 1.988350 5 6 0 -1.450837 -0.449461 -0.837469 6 6 0 -2.407062 0.128439 0.000608 7 6 0 -2.072828 0.425237 1.323436 8 6 0 -0.795235 0.147950 1.811861 9 1 0 -0.545274 0.363767 2.846293 10 1 0 -2.812051 0.869747 1.984914 11 1 0 -3.403992 0.344225 -0.373143 12 1 0 -1.700222 -0.683075 -1.869310 13 1 0 0.590780 -1.165178 -0.998802 14 1 0 3.176255 -0.129689 2.180770 15 1 0 2.272779 1.143161 1.307410 16 1 0 1.756295 0.630098 2.938956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398060 0.000000 3 O 2.373098 1.377299 0.000000 4 C 3.474698 2.379785 1.423421 0.000000 5 C 1.394675 2.416824 3.654345 4.662895 0.000000 6 C 2.421947 2.796982 4.173022 5.005895 1.396678 7 C 2.789700 2.415693 3.692447 4.311236 2.412775 8 C 2.423640 1.399319 2.432770 2.988215 2.793862 9 H 3.407660 2.158744 2.690137 2.862526 3.879625 10 H 3.876699 3.398305 4.576034 5.030565 3.399862 11 H 3.406697 3.883316 5.259228 6.067280 2.158785 12 H 2.149579 3.399379 4.520737 5.559911 1.086952 13 H 1.085705 2.142009 2.569289 3.683721 2.169441 14 H 4.242644 3.267160 2.021332 1.092466 5.533715 15 H 3.495631 2.657054 2.087671 1.098083 4.582823 16 H 4.052771 2.751239 2.102744 1.097862 5.070752 6 7 8 9 10 6 C 0.000000 7 C 1.396308 0.000000 8 C 2.424666 1.395596 0.000000 9 H 3.408747 2.157844 1.085867 0.000000 10 H 2.156623 1.087011 2.149065 2.477148 0.000000 11 H 1.086334 2.157994 3.408574 4.305510 2.487368 12 H 2.157492 3.400120 3.880802 4.966558 4.301449 13 H 3.414575 3.875179 3.397818 4.291043 4.962130 14 H 5.999431 5.347507 3.998238 3.812636 6.074293 15 H 4.963699 4.404540 3.264602 3.304095 5.137048 16 H 5.120459 4.161016 2.830745 2.318780 4.673052 11 12 13 14 15 11 H 0.000000 12 H 2.489316 0.000000 13 H 4.316011 2.497779 0.000000 14 H 7.074370 6.363130 4.226890 0.000000 15 H 5.973967 5.404760 3.670989 1.788623 0.000000 16 H 6.138427 6.065588 4.481895 1.780002 1.786599 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8961676 1.5477928 1.2303693 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8201405802 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.76D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000457 -0.001210 0.000032 Rot= 1.000000 0.000187 0.000073 0.000142 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.767188292 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000433798 -0.001187405 0.000382337 2 6 0.000434938 0.001609021 -0.000042255 3 8 0.000478958 -0.000121768 -0.001484514 4 6 -0.000488504 -0.000303350 0.001136051 5 6 -0.000016100 0.000007826 0.000003831 6 6 0.000005527 -0.000007051 -0.000014840 7 6 0.000006238 0.000005357 0.000015835 8 6 0.000001375 -0.000005795 0.000003168 9 1 0.000005553 -0.000002644 0.000001875 10 1 0.000000921 0.000003604 0.000000454 11 1 -0.000002933 0.000004211 0.000008434 12 1 -0.000002403 0.000002532 0.000000479 13 1 -0.000011893 0.000000792 -0.000006022 14 1 0.000010371 0.000000345 -0.000005829 15 1 0.000008517 0.000001543 -0.000000911 16 1 0.000003232 -0.000007218 0.000001905 ------------------------------------------------------------------- Cartesian Forces: Max 0.001609021 RMS 0.000423160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001826694 RMS 0.000284097 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 36 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.24D-07 DEPred=-5.60D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 1.66D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00254 0.01713 0.02025 0.02113 0.02162 Eigenvalues --- 0.02251 0.02413 0.02492 0.02767 0.02873 Eigenvalues --- 0.10163 0.10373 0.12339 0.13061 0.15287 Eigenvalues --- 0.15775 0.15977 0.16774 0.19137 0.19937 Eigenvalues --- 0.20589 0.21793 0.22208 0.26166 0.26380 Eigenvalues --- 0.33293 0.33714 0.34495 0.34718 0.35174 Eigenvalues --- 0.35185 0.35287 0.35475 0.35657 0.38613 Eigenvalues --- 0.40992 0.42475 0.45874 0.47878 0.48523 Eigenvalues --- 0.497151000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.84290560D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12027 -0.12027 Iteration 1 RMS(Cart)= 0.00061520 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64195 0.00000 0.00000 -0.00002 -0.00002 2.64193 R2 2.63555 0.00001 0.00001 0.00001 0.00002 2.63557 R3 2.05169 0.00000 0.00000 -0.00001 -0.00001 2.05168 R4 2.60272 0.00000 -0.00002 0.00002 -0.00001 2.60271 R5 2.64433 0.00000 -0.00001 0.00002 0.00001 2.64434 R6 2.68988 0.00000 0.00000 0.00001 0.00001 2.68989 R7 2.06446 0.00001 0.00000 0.00002 0.00002 2.06448 R8 2.07508 0.00000 -0.00001 0.00000 -0.00001 2.07507 R9 2.07466 0.00000 0.00001 0.00001 0.00002 2.07468 R10 2.63934 -0.00001 0.00001 -0.00003 -0.00003 2.63931 R11 2.05404 0.00000 0.00000 0.00000 0.00000 2.05404 R12 2.63864 0.00001 -0.00001 0.00003 0.00003 2.63867 R13 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 R14 2.63730 0.00000 0.00001 -0.00002 -0.00001 2.63728 R15 2.05415 0.00000 0.00000 0.00000 0.00000 2.05415 R16 2.05199 0.00000 0.00000 0.00000 0.00000 2.05200 A1 2.09188 0.00001 -0.00001 0.00000 0.00000 2.09188 A2 2.07059 0.00000 0.00000 0.00007 0.00007 2.07066 A3 2.12068 -0.00001 0.00001 -0.00007 -0.00007 2.12061 A4 2.05130 0.00002 0.00002 0.00007 0.00010 2.05140 A5 2.09588 -0.00002 0.00000 0.00000 0.00000 2.09588 A6 2.13565 -0.00002 -0.00002 -0.00008 -0.00010 2.13556 A7 2.03068 -0.00002 -0.00003 -0.00004 -0.00007 2.03061 A8 1.85303 0.00001 0.00003 0.00000 0.00004 1.85307 A9 1.93943 0.00001 0.00000 0.00006 0.00007 1.93950 A10 1.96143 -0.00001 -0.00004 -0.00002 -0.00006 1.96137 A11 1.91070 -0.00001 0.00000 -0.00004 -0.00005 1.91066 A12 1.89742 0.00000 0.00000 -0.00003 -0.00003 1.89739 A13 1.90060 0.00000 0.00000 0.00002 0.00003 1.90063 A14 2.10095 0.00000 0.00001 -0.00001 0.00000 2.10096 A15 2.08610 0.00000 -0.00001 -0.00002 -0.00002 2.08608 A16 2.09610 0.00000 0.00000 0.00002 0.00002 2.09612 A17 2.08580 0.00000 -0.00001 0.00001 0.00000 2.08580 A18 2.09907 0.00001 0.00002 0.00001 0.00003 2.09909 A19 2.09831 0.00000 -0.00001 -0.00002 -0.00003 2.09829 A20 2.10419 0.00000 0.00000 -0.00001 -0.00001 2.10417 A21 2.09514 0.00000 -0.00001 -0.00001 -0.00002 2.09512 A22 2.08384 0.00000 0.00001 0.00003 0.00004 2.08387 A23 2.08758 0.00001 0.00000 0.00001 0.00001 2.08759 A24 2.09573 -0.00001 -0.00001 -0.00003 -0.00004 2.09568 A25 2.09976 0.00000 0.00001 0.00002 0.00003 2.09979 D1 3.10105 -0.00028 0.00011 -0.00003 0.00008 3.10113 D2 -0.01262 0.00026 -0.00017 0.00019 0.00002 -0.01261 D3 -0.03157 -0.00032 0.00013 -0.00004 0.00009 -0.03148 D4 3.13794 0.00023 -0.00016 0.00017 0.00002 3.13796 D5 0.01451 -0.00010 0.00008 -0.00007 0.00001 0.01452 D6 -3.13625 -0.00007 0.00003 -0.00004 -0.00001 -3.13626 D7 -3.13632 -0.00006 0.00006 -0.00005 0.00001 -3.13631 D8 -0.00389 -0.00003 0.00001 -0.00002 -0.00001 -0.00391 D9 2.19911 0.00183 0.00000 0.00000 0.00000 2.19912 D10 -0.97108 0.00126 0.00029 -0.00022 0.00007 -0.97101 D11 0.00389 -0.00027 0.00015 -0.00020 -0.00005 0.00384 D12 3.12906 -0.00023 0.00017 -0.00016 0.00001 3.12908 D13 -3.10839 0.00031 -0.00015 0.00003 -0.00012 -3.10851 D14 0.01678 0.00034 -0.00013 0.00007 -0.00006 0.01672 D15 -3.05091 0.00000 0.00110 0.00045 0.00155 -3.04936 D16 -0.97472 0.00000 0.00112 0.00043 0.00155 -0.97317 D17 1.16004 0.00001 0.00110 0.00049 0.00159 1.16163 D18 -0.00759 -0.00005 0.00003 -0.00003 0.00000 -0.00759 D19 3.13556 0.00002 -0.00002 0.00001 -0.00001 3.13555 D20 -3.13997 -0.00009 0.00008 -0.00006 0.00002 -3.13995 D21 0.00318 -0.00002 0.00003 -0.00002 0.00001 0.00319 D22 -0.00122 0.00005 -0.00006 0.00002 -0.00003 -0.00125 D23 -3.13536 0.00009 -0.00008 0.00002 -0.00005 -3.13541 D24 3.13881 -0.00002 0.00000 -0.00002 -0.00002 3.13879 D25 0.00467 0.00002 -0.00002 -0.00002 -0.00004 0.00463 D26 0.00305 0.00011 -0.00004 0.00009 0.00006 0.00310 D27 -3.12209 0.00007 -0.00006 0.00005 -0.00001 -3.12209 D28 3.13724 0.00007 -0.00002 0.00009 0.00008 3.13731 D29 0.01210 0.00004 -0.00004 0.00005 0.00002 0.01212 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002661 0.001800 NO RMS Displacement 0.000615 0.001200 YES Predicted change in Energy=-1.663903D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.168082 -0.721069 -0.362014 2 6 0 0.158267 -0.429231 0.965719 3 8 0 1.422871 -0.761641 1.398414 4 6 0 2.184408 0.286241 1.988455 5 6 0 -1.450803 -0.449573 -0.837476 6 6 0 -2.406961 0.128529 0.000515 7 6 0 -2.072714 0.425424 1.323334 8 6 0 -0.795179 0.147987 1.811807 9 1 0 -0.545165 0.363868 2.846215 10 1 0 -2.811896 0.870139 1.984718 11 1 0 -3.403861 0.344422 -0.373253 12 1 0 -1.700177 -0.683250 -1.869307 13 1 0 0.590689 -1.165558 -0.998758 14 1 0 3.176613 -0.129098 2.179579 15 1 0 2.271371 1.143734 1.308071 16 1 0 1.756862 0.629077 2.939765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398051 0.000000 3 O 2.373158 1.377296 0.000000 4 C 3.474706 2.379734 1.423427 0.000000 5 C 1.394686 2.416823 3.654394 4.662839 0.000000 6 C 2.421946 2.796982 4.173025 5.005741 1.396664 7 C 2.789707 2.415698 3.692407 4.311014 2.412777 8 C 2.423634 1.399323 2.432706 2.988018 2.793854 9 H 3.407640 2.158724 2.689993 2.862227 3.879619 10 H 3.876705 3.398322 4.575993 5.030308 3.399852 11 H 3.406709 3.883316 5.259232 6.067108 2.158788 12 H 2.149577 3.399369 4.520793 5.559877 1.086953 13 H 1.085701 2.142040 2.569457 3.683897 2.169409 14 H 4.242299 3.267101 2.021371 1.092477 5.533381 15 H 3.495369 2.656433 2.087719 1.098080 4.582202 16 H 4.053399 2.751796 2.102715 1.097872 5.071504 6 7 8 9 10 6 C 0.000000 7 C 1.396323 0.000000 8 C 2.424665 1.395590 0.000000 9 H 3.408765 2.157860 1.085869 0.000000 10 H 2.156622 1.087010 2.149081 2.477208 0.000000 11 H 1.086334 2.157990 3.408562 4.305519 2.487334 12 H 2.157491 3.400132 3.880796 4.966554 4.301447 13 H 3.414544 3.875183 3.397838 4.291051 4.962134 14 H 5.999249 5.347531 3.998395 3.813011 6.074429 15 H 4.962573 4.403098 3.263279 3.302568 5.135398 16 H 5.121246 4.161727 2.831369 2.319141 4.673733 11 12 13 14 15 11 H 0.000000 12 H 2.489343 0.000000 13 H 4.315984 2.497707 0.000000 14 H 7.074165 6.362676 4.226473 0.000000 15 H 5.972772 5.404331 3.671373 1.788600 0.000000 16 H 6.139233 6.066341 4.482481 1.780001 1.786622 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8960326 1.5478444 1.2304034 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8214967142 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.76D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000077 -0.000168 0.000020 Rot= 1.000000 0.000029 0.000014 0.000022 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.767188309 A.U. after 6 cycles NFock= 6 Conv=0.59D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000438241 -0.001190801 0.000375124 2 6 0.000427872 0.001611172 -0.000021703 3 8 0.000489898 -0.000118164 -0.001510670 4 6 -0.000481527 -0.000306728 0.001149742 5 6 -0.000006514 0.000003888 0.000002254 6 6 0.000000841 -0.000000055 -0.000000309 7 6 0.000002260 0.000002116 0.000005814 8 6 -0.000000507 -0.000000734 0.000000771 9 1 0.000002708 -0.000001379 0.000000624 10 1 0.000001710 0.000001875 0.000003194 11 1 -0.000002095 0.000003853 0.000006003 12 1 -0.000003491 0.000002640 0.000001856 13 1 -0.000005151 0.000000526 -0.000003169 14 1 0.000003105 -0.000003161 -0.000005052 15 1 0.000004116 -0.000001926 -0.000002741 16 1 0.000005016 -0.000003124 -0.000001737 ------------------------------------------------------------------- Cartesian Forces: Max 0.001611172 RMS 0.000426089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001830500 RMS 0.000284634 Search for a local minimum. Step number 4 out of a maximum of 80 on scan point 36 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.77D-08 DEPred=-1.66D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 2.73D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00261 0.01714 0.02023 0.02112 0.02158 Eigenvalues --- 0.02245 0.02395 0.02431 0.02763 0.02868 Eigenvalues --- 0.10142 0.10373 0.12323 0.12779 0.15295 Eigenvalues --- 0.15742 0.15968 0.16480 0.19082 0.20068 Eigenvalues --- 0.20453 0.21787 0.22151 0.25540 0.26243 Eigenvalues --- 0.33349 0.33699 0.34516 0.34683 0.35173 Eigenvalues --- 0.35186 0.35288 0.35475 0.35714 0.38651 Eigenvalues --- 0.41001 0.42500 0.45898 0.47946 0.48592 Eigenvalues --- 0.497231000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.79568189D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14763 -0.16494 0.01731 Iteration 1 RMS(Cart)= 0.00001540 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64193 0.00000 0.00000 -0.00001 -0.00001 2.64192 R2 2.63557 0.00000 0.00000 0.00001 0.00001 2.63558 R3 2.05168 0.00000 0.00000 0.00000 0.00000 2.05168 R4 2.60271 0.00000 0.00000 0.00000 0.00001 2.60272 R5 2.64434 0.00001 0.00000 0.00000 0.00001 2.64434 R6 2.68989 0.00000 0.00000 0.00000 0.00000 2.68988 R7 2.06448 0.00000 0.00000 0.00000 0.00000 2.06449 R8 2.07507 0.00000 0.00000 0.00000 0.00000 2.07507 R9 2.07468 0.00000 0.00000 0.00000 0.00000 2.07468 R10 2.63931 -0.00001 0.00000 0.00000 -0.00001 2.63930 R11 2.05404 0.00000 0.00000 0.00000 0.00000 2.05404 R12 2.63867 0.00000 0.00000 0.00000 0.00000 2.63867 R13 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 R14 2.63728 0.00000 0.00000 0.00000 -0.00001 2.63728 R15 2.05415 0.00000 0.00000 0.00000 0.00000 2.05415 R16 2.05200 0.00000 0.00000 0.00000 0.00000 2.05199 A1 2.09188 0.00001 0.00000 0.00000 0.00000 2.09188 A2 2.07066 0.00000 0.00001 0.00001 0.00002 2.07068 A3 2.12061 -0.00001 -0.00001 -0.00001 -0.00002 2.12059 A4 2.05140 0.00000 0.00001 0.00000 0.00001 2.05141 A5 2.09588 -0.00001 0.00000 0.00000 0.00000 2.09588 A6 2.13556 0.00000 -0.00001 0.00000 -0.00001 2.13554 A7 2.03061 0.00000 -0.00001 -0.00001 -0.00002 2.03059 A8 1.85307 0.00000 0.00000 0.00000 0.00000 1.85307 A9 1.93950 0.00000 0.00001 0.00000 0.00001 1.93951 A10 1.96137 0.00000 0.00000 0.00001 0.00001 1.96138 A11 1.91066 0.00000 -0.00001 -0.00001 -0.00002 1.91064 A12 1.89739 0.00000 0.00000 -0.00001 -0.00001 1.89738 A13 1.90063 0.00000 0.00000 0.00001 0.00001 1.90064 A14 2.10096 0.00000 0.00000 0.00000 0.00000 2.10096 A15 2.08608 0.00000 0.00000 -0.00001 -0.00001 2.08607 A16 2.09612 0.00000 0.00000 0.00000 0.00001 2.09612 A17 2.08580 0.00000 0.00000 0.00000 0.00000 2.08580 A18 2.09909 0.00000 0.00000 0.00001 0.00001 2.09910 A19 2.09829 0.00000 0.00000 -0.00001 -0.00001 2.09827 A20 2.10417 0.00000 0.00000 0.00000 0.00000 2.10417 A21 2.09512 0.00000 0.00000 0.00000 -0.00001 2.09511 A22 2.08387 0.00000 0.00000 0.00001 0.00001 2.08388 A23 2.08759 0.00001 0.00000 0.00000 0.00000 2.08760 A24 2.09568 0.00000 0.00000 0.00000 -0.00001 2.09568 A25 2.09979 -0.00001 0.00000 0.00000 0.00000 2.09979 D1 3.10113 -0.00029 0.00000 0.00000 0.00000 3.10113 D2 -0.01261 0.00026 0.00003 -0.00001 0.00002 -0.01259 D3 -0.03148 -0.00032 -0.00001 0.00000 -0.00001 -0.03149 D4 3.13796 0.00023 0.00002 -0.00001 0.00001 3.13797 D5 0.01452 -0.00010 -0.00001 0.00001 -0.00001 0.01451 D6 -3.13626 -0.00007 -0.00001 0.00000 0.00000 -3.13626 D7 -3.13631 -0.00006 -0.00001 0.00001 0.00000 -3.13631 D8 -0.00391 -0.00003 0.00000 0.00001 0.00000 -0.00390 D9 2.19912 0.00183 0.00000 0.00000 0.00000 2.19912 D10 -0.97101 0.00127 -0.00003 0.00001 -0.00002 -0.97103 D11 0.00384 -0.00027 -0.00003 0.00000 -0.00003 0.00382 D12 3.12908 -0.00023 -0.00002 0.00000 -0.00002 3.12906 D13 -3.10851 0.00031 0.00000 -0.00001 -0.00001 -3.10852 D14 0.01672 0.00034 0.00001 -0.00001 0.00000 0.01672 D15 -3.04936 0.00000 0.00007 -0.00004 0.00003 -3.04933 D16 -0.97317 0.00000 0.00007 -0.00006 0.00001 -0.97316 D17 1.16163 0.00000 0.00008 -0.00004 0.00004 1.16167 D18 -0.00759 -0.00005 -0.00001 0.00000 0.00000 -0.00759 D19 3.13555 0.00002 0.00000 0.00000 0.00000 3.13554 D20 -3.13995 -0.00009 -0.00001 0.00001 0.00000 -3.13995 D21 0.00319 -0.00002 0.00000 0.00000 -0.00001 0.00318 D22 -0.00125 0.00005 0.00000 -0.00001 -0.00001 -0.00126 D23 -3.13541 0.00009 0.00000 -0.00001 -0.00001 -3.13542 D24 3.13879 -0.00002 0.00000 0.00000 0.00000 3.13879 D25 0.00463 0.00002 0.00000 0.00000 0.00000 0.00463 D26 0.00310 0.00011 0.00001 0.00001 0.00002 0.00312 D27 -3.12209 0.00007 0.00001 0.00001 0.00001 -3.12208 D28 3.13731 0.00007 0.00001 0.00001 0.00002 3.13733 D29 0.01212 0.00004 0.00001 0.00001 0.00002 0.01213 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000051 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-1.060135D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3981 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3947 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0857 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3773 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3993 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4234 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0925 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0981 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0979 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3967 -DE/DX = 0.0 ! ! R11 R(5,12) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3963 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0863 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3956 -DE/DX = 0.0 ! ! R15 R(7,10) 1.087 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0859 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.8558 -DE/DX = 0.0 ! ! A2 A(2,1,13) 118.64 -DE/DX = 0.0 ! ! A3 A(5,1,13) 121.5021 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.5364 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.0851 -DE/DX = 0.0 ! ! A6 A(3,2,8) 122.3584 -DE/DX = 0.0 ! ! A7 A(2,3,4) 116.3454 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.1731 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.125 -DE/DX = 0.0 ! ! A10 A(3,4,16) 112.3785 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.4726 -DE/DX = 0.0 ! ! A12 A(14,4,16) 108.7124 -DE/DX = 0.0 ! ! A13 A(15,4,16) 108.8979 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.376 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.5234 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0986 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.5078 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.2692 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.2229 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.5603 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0413 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.3971 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.6102 -DE/DX = 0.0 ! ! A24 A(2,8,9) 120.0738 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.3093 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 177.6818 -DE/DX = -0.0003 ! ! D2 D(5,1,2,8) -0.7224 -DE/DX = 0.0003 ! ! D3 D(13,1,2,3) -1.804 -DE/DX = -0.0003 ! ! D4 D(13,1,2,8) 179.7918 -DE/DX = 0.0002 ! ! D5 D(2,1,5,6) 0.8317 -DE/DX = -0.0001 ! ! D6 D(2,1,5,12) -179.6944 -DE/DX = -0.0001 ! ! D7 D(13,1,5,6) -179.6976 -DE/DX = -0.0001 ! ! D8 D(13,1,5,12) -0.2237 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 126.0 -DE/DX = 0.0018 ! ! D10 D(8,2,3,4) -55.6346 -DE/DX = 0.0013 ! ! D11 D(1,2,8,7) 0.2201 -DE/DX = -0.0003 ! ! D12 D(1,2,8,9) 179.2829 -DE/DX = -0.0002 ! ! D13 D(3,2,8,7) -178.1048 -DE/DX = 0.0003 ! ! D14 D(3,2,8,9) 0.958 -DE/DX = 0.0003 ! ! D15 D(2,3,4,14) -174.7153 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -55.7584 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 66.5567 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) -0.435 -DE/DX = -0.0001 ! ! D19 D(1,5,6,11) 179.6536 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) -179.9059 -DE/DX = -0.0001 ! ! D21 D(12,5,6,11) 0.1828 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.0718 -DE/DX = 0.0001 ! ! D23 D(5,6,7,10) -179.646 -DE/DX = 0.0001 ! ! D24 D(11,6,7,8) 179.8396 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.2654 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) 0.1778 -DE/DX = 0.0001 ! ! D27 D(6,7,8,9) -178.8826 -DE/DX = 0.0001 ! ! D28 D(10,7,8,2) 179.7548 -DE/DX = 0.0001 ! ! D29 D(10,7,8,9) 0.6943 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01625469 RMS(Int)= 0.00480569 Iteration 2 RMS(Cart)= 0.00018363 RMS(Int)= 0.00480354 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00480354 Iteration 1 RMS(Cart)= 0.00664181 RMS(Int)= 0.00196527 Iteration 2 RMS(Cart)= 0.00271603 RMS(Int)= 0.00218991 Iteration 3 RMS(Cart)= 0.00111082 RMS(Int)= 0.00239078 Iteration 4 RMS(Cart)= 0.00045436 RMS(Int)= 0.00248643 Iteration 5 RMS(Cart)= 0.00018586 RMS(Int)= 0.00252749 Iteration 6 RMS(Cart)= 0.00007603 RMS(Int)= 0.00254460 Iteration 7 RMS(Cart)= 0.00003110 RMS(Int)= 0.00255164 Iteration 8 RMS(Cart)= 0.00001272 RMS(Int)= 0.00255453 Iteration 9 RMS(Cart)= 0.00000520 RMS(Int)= 0.00255572 Iteration 10 RMS(Cart)= 0.00000213 RMS(Int)= 0.00255620 Iteration 11 RMS(Cart)= 0.00000087 RMS(Int)= 0.00255640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.173248 -0.724242 -0.375384 2 6 0 0.168591 -0.413006 0.944121 3 8 0 1.434818 -0.748209 1.369873 4 6 0 2.180846 0.283399 2.006705 5 6 0 -1.461859 -0.461497 -0.839721 6 6 0 -2.410387 0.123302 0.002133 7 6 0 -2.063079 0.433694 1.318396 8 6 0 -0.779503 0.165007 1.795820 9 1 0 -0.520159 0.389314 2.826135 10 1 0 -2.797034 0.881142 1.983749 11 1 0 -3.412086 0.331885 -0.362867 12 1 0 -1.722121 -0.708291 -1.865804 13 1 0 0.578987 -1.175617 -1.015036 14 1 0 3.176930 -0.127876 2.186133 15 1 0 2.261126 1.169158 1.362563 16 1 0 1.744420 0.581837 2.968963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398147 0.000000 3 O 2.373262 1.377300 0.000000 4 C 3.497349 2.379756 1.423492 0.000000 5 C 1.394691 2.417191 3.654483 4.682554 0.000000 6 C 2.421908 2.797516 4.173229 5.012321 1.396572 7 C 2.789474 2.416057 3.692537 4.302007 2.412530 8 C 2.423310 1.399418 2.432819 2.970212 2.793598 9 H 3.407356 2.158720 2.690092 2.824556 3.879327 10 H 3.876469 3.398614 4.576046 5.013692 3.399611 11 H 3.406704 3.883855 5.259417 6.074382 2.158757 12 H 2.149561 3.399656 4.520781 5.586853 1.086963 13 H 1.085704 2.142031 2.569613 3.718279 2.169276 14 H 4.259192 3.267108 2.021397 1.092485 5.548464 15 H 3.540000 2.656509 2.087854 1.098150 4.622738 16 H 4.070374 2.751896 2.102847 1.097941 5.086732 6 7 8 9 10 6 C 0.000000 7 C 1.396249 0.000000 8 C 2.424630 1.395598 0.000000 9 H 3.408623 2.157742 1.085874 0.000000 10 H 2.156529 1.087012 2.149092 2.477028 0.000000 11 H 1.086340 2.157969 3.408558 4.305378 2.487284 12 H 2.157417 3.399928 3.880549 4.966260 4.301255 13 H 3.414408 3.874958 3.397599 4.290889 4.961903 14 H 6.004253 5.340975 3.986412 3.787552 6.061956 15 H 4.976708 4.386526 3.231324 3.238171 5.104293 16 H 5.125890 4.152513 2.814285 2.277231 4.656718 11 12 13 14 15 11 H 0.000000 12 H 2.489331 0.000000 13 H 4.315849 2.497459 0.000000 14 H 7.079824 6.384025 4.253768 0.000000 15 H 5.988612 5.460167 3.739055 1.788648 0.000000 16 H 6.144357 6.087389 4.507673 1.780056 1.786744 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9127522 1.5479067 1.2266792 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8105435059 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.75D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.001862 0.005374 -0.013844 Rot= 0.999999 0.000366 -0.000836 -0.000443 Ang= 0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.767372155 A.U. after 11 cycles NFock= 11 Conv=0.95D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015130 -0.000834906 0.000139592 2 6 -0.000243233 -0.000391315 0.001039875 3 8 0.000420096 0.000985304 -0.002293757 4 6 -0.000356927 -0.000401039 0.001204763 5 6 0.000212582 0.000060565 0.000100052 6 6 -0.000186315 -0.000023940 0.000059038 7 6 0.000063249 0.000037084 -0.000046959 8 6 0.000055446 0.000628786 -0.000137025 9 1 -0.000219235 0.000089793 -0.000100981 10 1 0.000013647 -0.000002615 0.000017896 11 1 0.000011011 0.000027719 -0.000000004 12 1 0.000035576 -0.000007611 0.000019128 13 1 0.000012007 0.000024433 -0.000019036 14 1 -0.000043087 -0.000014008 -0.000007767 15 1 -0.000041070 -0.000069459 0.000069550 16 1 0.000251124 -0.000108792 -0.000044364 ------------------------------------------------------------------- Cartesian Forces: Max 0.002293757 RMS 0.000475263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001634464 RMS 0.000371190 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 37 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00261 0.01714 0.02023 0.02112 0.02158 Eigenvalues --- 0.02245 0.02394 0.02431 0.02763 0.02868 Eigenvalues --- 0.10142 0.10373 0.12323 0.12780 0.15295 Eigenvalues --- 0.15743 0.15968 0.16479 0.19081 0.20068 Eigenvalues --- 0.20450 0.21775 0.22149 0.25537 0.26242 Eigenvalues --- 0.33349 0.33699 0.34516 0.34683 0.35173 Eigenvalues --- 0.35186 0.35288 0.35475 0.35714 0.38651 Eigenvalues --- 0.41000 0.42499 0.45898 0.47946 0.48592 Eigenvalues --- 0.497251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.33955531D-05 EMin= 2.61372515D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03116655 RMS(Int)= 0.00106208 Iteration 2 RMS(Cart)= 0.00110773 RMS(Int)= 0.00003190 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00003189 Iteration 1 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64211 -0.00009 0.00000 0.00054 0.00055 2.64266 R2 2.63558 -0.00015 0.00000 -0.00074 -0.00074 2.63484 R3 2.05168 0.00001 0.00000 -0.00008 -0.00008 2.05161 R4 2.60272 -0.00022 0.00000 -0.00197 -0.00197 2.60075 R5 2.64452 0.00027 0.00000 0.00002 0.00003 2.64455 R6 2.69001 0.00003 0.00000 -0.00073 -0.00073 2.68928 R7 2.06450 -0.00004 0.00000 0.00010 0.00010 2.06459 R8 2.07520 -0.00010 0.00000 -0.00070 -0.00070 2.07450 R9 2.07481 -0.00016 0.00000 0.00011 0.00011 2.07492 R10 2.63914 0.00008 0.00000 0.00049 0.00048 2.63962 R11 2.05406 -0.00002 0.00000 -0.00002 -0.00002 2.05405 R12 2.63853 -0.00004 0.00000 -0.00040 -0.00041 2.63812 R13 2.05288 -0.00001 0.00000 -0.00005 -0.00005 2.05283 R14 2.63730 -0.00002 0.00000 0.00046 0.00046 2.63775 R15 2.05415 0.00000 0.00000 0.00002 0.00002 2.05417 R16 2.05201 -0.00013 0.00000 -0.00036 -0.00036 2.05164 A1 2.09228 -0.00002 0.00000 0.00001 0.00003 2.09231 A2 2.07050 0.00001 0.00000 -0.00023 -0.00023 2.07027 A3 2.12038 0.00001 0.00000 0.00021 0.00020 2.12057 A4 2.05142 -0.00107 0.00000 -0.00483 -0.00496 2.04646 A5 2.09518 0.00000 0.00000 0.00013 0.00004 2.09522 A6 2.13559 0.00107 0.00000 0.00588 0.00575 2.14135 A7 2.03056 0.00123 0.00000 0.00492 0.00492 2.03548 A8 1.85302 -0.00011 0.00000 -0.00110 -0.00110 1.85192 A9 1.93953 0.00001 0.00000 0.00078 0.00078 1.94031 A10 1.96141 0.00017 0.00000 0.00063 0.00063 1.96203 A11 1.91063 0.00002 0.00000 0.00037 0.00037 1.91100 A12 1.89738 -0.00013 0.00000 -0.00214 -0.00214 1.89524 A13 1.90064 0.00002 0.00000 0.00132 0.00132 1.90196 A14 2.10101 0.00011 0.00000 0.00027 0.00027 2.10128 A15 2.08603 -0.00009 0.00000 -0.00042 -0.00042 2.08561 A16 2.09612 -0.00001 0.00000 0.00013 0.00013 2.09624 A17 2.08566 -0.00007 0.00000 -0.00050 -0.00052 2.08514 A18 2.09917 0.00004 0.00000 0.00038 0.00039 2.09956 A19 2.09835 0.00003 0.00000 0.00013 0.00013 2.09849 A20 2.10421 0.00004 0.00000 0.00071 0.00070 2.10491 A21 2.09507 0.00000 0.00000 -0.00004 -0.00004 2.09503 A22 2.08388 -0.00004 0.00000 -0.00064 -0.00064 2.08323 A23 2.08798 -0.00006 0.00000 -0.00060 -0.00058 2.08740 A24 2.09553 0.00026 0.00000 0.00232 0.00231 2.09784 A25 2.09958 -0.00020 0.00000 -0.00171 -0.00172 2.09786 D1 3.09132 0.00005 0.00000 0.01467 0.01458 3.10591 D2 -0.00355 0.00001 0.00000 -0.01330 -0.01329 -0.01684 D3 -0.04261 0.00002 0.00000 0.01599 0.01592 -0.02669 D4 -3.13748 -0.00002 0.00000 -0.01198 -0.01195 3.13375 D5 0.01097 -0.00001 0.00000 0.00551 0.00549 0.01646 D6 -3.13870 -0.00001 0.00000 0.00279 0.00279 -3.13591 D7 -3.13850 0.00002 0.00000 0.00414 0.00411 -3.13439 D8 -0.00499 0.00002 0.00000 0.00143 0.00141 -0.00358 D9 2.26195 0.00163 0.00000 0.00000 0.00000 2.26195 D10 -0.92752 0.00163 0.00000 0.02849 0.02850 -0.89903 D11 -0.00528 -0.00002 0.00000 0.01296 0.01296 0.00768 D12 3.12109 0.00002 0.00000 0.01411 0.01413 3.13522 D13 -3.09783 0.00000 0.00000 -0.01610 -0.01618 -3.11401 D14 0.02854 0.00004 0.00000 -0.01495 -0.01501 0.01353 D15 -3.04932 0.00010 0.00000 0.06217 0.06217 -2.98715 D16 -0.97317 0.00007 0.00000 0.06238 0.06238 -0.91079 D17 1.16170 0.00024 0.00000 0.06512 0.06512 1.22682 D18 -0.00946 0.00002 0.00000 0.00258 0.00259 -0.00687 D19 3.13610 -0.00001 0.00000 -0.00169 -0.00168 3.13442 D20 3.14027 0.00002 0.00000 0.00531 0.00530 -3.13762 D21 0.00264 -0.00002 0.00000 0.00104 0.00103 0.00367 D22 0.00053 -0.00002 0.00000 -0.00290 -0.00289 -0.00236 D23 -3.13237 -0.00002 0.00000 -0.00595 -0.00596 -3.13832 D24 3.13816 0.00001 0.00000 0.00137 0.00137 3.13954 D25 0.00526 0.00001 0.00000 -0.00168 -0.00169 0.00357 D26 0.00680 0.00002 0.00000 -0.00485 -0.00487 0.00193 D27 -3.11953 -0.00001 0.00000 -0.00604 -0.00607 -3.12560 D28 3.13975 0.00002 0.00000 -0.00182 -0.00182 3.13793 D29 0.01342 -0.00002 0.00000 -0.00301 -0.00302 0.01040 Item Value Threshold Converged? Maximum Force 0.001233 0.000450 NO RMS Force 0.000274 0.000300 YES Maximum Displacement 0.121909 0.001800 NO RMS Displacement 0.031262 0.001200 NO Predicted change in Energy=-4.741087D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.173538 -0.733690 -0.370307 2 6 0 0.164248 -0.424229 0.950966 3 8 0 1.434533 -0.748960 1.369302 4 6 0 2.177943 0.281622 2.009982 5 6 0 -1.459479 -0.467762 -0.839030 6 6 0 -2.408243 0.124577 -0.002305 7 6 0 -2.061910 0.441836 1.312344 8 6 0 -0.780745 0.169847 1.795050 9 1 0 -0.522989 0.405712 2.822978 10 1 0 -2.793944 0.900221 1.972364 11 1 0 -3.407652 0.337149 -0.371180 12 1 0 -1.716875 -0.715709 -1.865548 13 1 0 0.579768 -1.187370 -1.006993 14 1 0 3.194471 -0.102759 2.122036 15 1 0 2.196615 1.194506 1.400547 16 1 0 1.784039 0.525009 3.005575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398437 0.000000 3 O 2.369043 1.376257 0.000000 4 C 3.496583 2.382165 1.423105 0.000000 5 C 1.394297 2.417120 3.651180 4.680735 0.000000 6 C 2.421973 2.797788 4.172685 5.010695 1.396827 7 C 2.789108 2.415872 3.694097 4.299851 2.412199 8 C 2.423602 1.399433 2.435759 2.968589 2.793851 9 H 3.408434 2.159983 2.697839 2.823366 3.879468 10 H 3.876119 3.398282 4.578592 5.010363 3.399428 11 H 3.406786 3.884100 5.258866 6.072222 2.159200 12 H 2.148944 3.399461 4.516275 5.584264 1.086955 13 H 1.085663 2.142112 2.563124 3.716750 2.169003 14 H 4.237138 3.264507 2.020289 1.092536 5.528146 15 H 3.531500 2.636843 2.087775 1.097778 4.598464 16 H 4.100367 2.783199 2.102983 1.097999 5.127084 6 7 8 9 10 6 C 0.000000 7 C 1.396031 0.000000 8 C 2.425136 1.395839 0.000000 9 H 3.408143 2.156756 1.085682 0.000000 10 H 2.156318 1.087022 2.148920 2.474938 0.000000 11 H 1.086312 2.157831 3.408986 4.304489 2.487144 12 H 2.157718 3.399700 3.880790 4.966410 4.301265 13 H 3.414500 3.874545 3.397716 4.292162 4.961505 14 H 5.996242 5.346188 3.997947 3.816985 6.073672 15 H 4.931273 4.325428 3.173363 3.168872 5.031824 16 H 5.175222 4.203008 2.858256 2.317316 4.708104 11 12 13 14 15 11 H 0.000000 12 H 2.490055 0.000000 13 H 4.316009 2.496828 0.000000 14 H 7.070904 6.355931 4.219464 0.000000 15 H 5.939856 5.443501 3.752836 1.788620 0.000000 16 H 6.196081 6.125653 4.525838 1.778778 1.787332 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9089806 1.5490968 1.2270486 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8394224982 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.76D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.001228 -0.007808 0.000347 Rot= 0.999999 0.001403 0.000434 0.000819 Ang= 0.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.767414638 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000682184 -0.001589450 0.000436379 2 6 0.000634847 0.002041012 -0.000047129 3 8 0.000484805 0.000063965 -0.001966408 4 6 -0.000432018 -0.000553943 0.001555696 5 6 0.000055901 -0.000033762 -0.000020033 6 6 -0.000036892 0.000036562 0.000065731 7 6 -0.000032898 0.000001352 -0.000061388 8 6 0.000064836 0.000018638 0.000015473 9 1 0.000069652 -0.000010997 0.000025344 10 1 0.000007700 -0.000015632 0.000018124 11 1 0.000001160 -0.000005608 -0.000009285 12 1 -0.000015725 0.000016115 -0.000002722 13 1 0.000018281 0.000008458 0.000009545 14 1 0.000019512 0.000024929 0.000009357 15 1 -0.000022390 0.000000148 -0.000005283 16 1 -0.000134588 -0.000001785 -0.000023403 ------------------------------------------------------------------- Cartesian Forces: Max 0.002041012 RMS 0.000555684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002489396 RMS 0.000390798 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 37 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.25D-05 DEPred=-4.74D-05 R= 8.96D-01 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 5.0454D-01 3.6466D-01 Trust test= 8.96D-01 RLast= 1.22D-01 DXMaxT set to 3.65D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00303 0.01713 0.02013 0.02108 0.02159 Eigenvalues --- 0.02224 0.02321 0.02421 0.02764 0.02859 Eigenvalues --- 0.10138 0.10416 0.12345 0.12781 0.15313 Eigenvalues --- 0.15754 0.15969 0.16469 0.19093 0.20167 Eigenvalues --- 0.20552 0.21790 0.22132 0.25689 0.26312 Eigenvalues --- 0.33416 0.33703 0.34556 0.34696 0.35173 Eigenvalues --- 0.35186 0.35290 0.35475 0.35816 0.38657 Eigenvalues --- 0.41002 0.42529 0.45919 0.47950 0.48644 Eigenvalues --- 0.497941000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.22590407D-06 EMin= 3.03031446D-03 Quartic linear search produced a step of -0.09982. Iteration 1 RMS(Cart)= 0.00522869 RMS(Int)= 0.00003054 Iteration 2 RMS(Cart)= 0.00003138 RMS(Int)= 0.00000315 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000315 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64266 0.00007 -0.00005 0.00013 0.00008 2.64274 R2 2.63484 -0.00001 0.00007 -0.00009 -0.00001 2.63482 R3 2.05161 0.00000 0.00001 0.00002 0.00002 2.05163 R4 2.60075 -0.00010 0.00020 -0.00033 -0.00013 2.60062 R5 2.64455 -0.00007 0.00000 -0.00002 -0.00002 2.64452 R6 2.68928 0.00002 0.00007 0.00012 0.00020 2.68947 R7 2.06459 0.00001 -0.00001 -0.00006 -0.00007 2.06452 R8 2.07450 0.00000 0.00007 0.00003 0.00010 2.07460 R9 2.07492 0.00003 -0.00001 -0.00004 -0.00005 2.07486 R10 2.63962 0.00005 -0.00005 0.00015 0.00010 2.63972 R11 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R12 2.63812 -0.00002 0.00004 -0.00007 -0.00002 2.63809 R13 2.05283 0.00000 0.00001 0.00000 0.00000 2.05283 R14 2.63775 0.00003 -0.00005 0.00007 0.00002 2.63778 R15 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 R16 2.05164 0.00004 0.00004 0.00003 0.00006 2.05170 A1 2.09231 -0.00001 0.00000 -0.00006 -0.00006 2.09224 A2 2.07027 -0.00002 0.00002 -0.00016 -0.00014 2.07013 A3 2.12057 0.00003 -0.00002 0.00022 0.00020 2.12078 A4 2.04646 0.00020 0.00050 0.00005 0.00056 2.04702 A5 2.09522 0.00001 0.00000 0.00004 0.00004 2.09526 A6 2.14135 -0.00022 -0.00057 -0.00005 -0.00061 2.14074 A7 2.03548 -0.00009 -0.00049 0.00046 -0.00003 2.03544 A8 1.85192 0.00012 0.00011 0.00037 0.00048 1.85240 A9 1.94031 -0.00003 -0.00008 -0.00023 -0.00031 1.94000 A10 1.96203 -0.00017 -0.00006 -0.00052 -0.00059 1.96144 A11 1.91100 0.00001 -0.00004 0.00021 0.00017 1.91117 A12 1.89524 0.00008 0.00021 0.00047 0.00068 1.89592 A13 1.90196 0.00000 -0.00013 -0.00024 -0.00037 1.90159 A14 2.10128 0.00000 -0.00003 0.00004 0.00002 2.10129 A15 2.08561 0.00002 0.00004 0.00006 0.00010 2.08571 A16 2.09624 -0.00001 -0.00001 -0.00010 -0.00012 2.09613 A17 2.08514 0.00000 0.00005 -0.00003 0.00002 2.08516 A18 2.09956 -0.00002 -0.00004 -0.00009 -0.00013 2.09943 A19 2.09849 0.00002 -0.00001 0.00012 0.00010 2.09859 A20 2.10491 0.00000 -0.00007 0.00003 -0.00004 2.10487 A21 2.09503 0.00001 0.00000 0.00009 0.00010 2.09513 A22 2.08323 -0.00002 0.00006 -0.00012 -0.00006 2.08317 A23 2.08740 0.00001 0.00006 -0.00003 0.00002 2.08742 A24 2.09784 -0.00006 -0.00023 -0.00011 -0.00034 2.09751 A25 2.09786 0.00006 0.00017 0.00014 0.00031 2.09817 D1 3.10591 -0.00039 -0.00146 0.00080 -0.00064 3.10527 D2 -0.01684 0.00035 0.00133 -0.00133 0.00000 -0.01684 D3 -0.02669 -0.00044 -0.00159 0.00078 -0.00080 -0.02749 D4 3.13375 0.00030 0.00119 -0.00135 -0.00016 3.13359 D5 0.01646 -0.00014 -0.00055 0.00037 -0.00018 0.01628 D6 -3.13591 -0.00010 -0.00028 0.00012 -0.00016 -3.13607 D7 -3.13439 -0.00009 -0.00041 0.00039 -0.00002 -3.13441 D8 -0.00358 -0.00004 -0.00014 0.00014 0.00000 -0.00358 D9 2.26195 0.00249 0.00000 0.00000 0.00000 2.26195 D10 -0.89903 0.00173 -0.00284 0.00219 -0.00065 -0.89968 D11 0.00768 -0.00034 -0.00129 0.00147 0.00017 0.00786 D12 3.13522 -0.00031 -0.00141 0.00111 -0.00030 3.13491 D13 -3.11401 0.00043 0.00161 -0.00078 0.00084 -3.11317 D14 0.01353 0.00047 0.00150 -0.00114 0.00036 0.01389 D15 -2.98715 -0.00004 -0.00621 -0.00625 -0.01246 -2.99961 D16 -0.91079 0.00002 -0.00623 -0.00591 -0.01213 -0.92292 D17 1.22682 -0.00012 -0.00650 -0.00676 -0.01326 1.21356 D18 -0.00687 -0.00007 -0.00026 0.00044 0.00018 -0.00669 D19 3.13442 0.00003 0.00017 0.00008 0.00025 3.13467 D20 -3.13762 -0.00011 -0.00053 0.00069 0.00016 -3.13746 D21 0.00367 -0.00002 -0.00010 0.00033 0.00023 0.00390 D22 -0.00236 0.00007 0.00029 -0.00030 -0.00001 -0.00237 D23 -3.13832 0.00012 0.00059 -0.00025 0.00034 -3.13798 D24 3.13954 -0.00003 -0.00014 0.00006 -0.00007 3.13946 D25 0.00357 0.00003 0.00017 0.00011 0.00028 0.00385 D26 0.00193 0.00014 0.00049 -0.00066 -0.00017 0.00176 D27 -3.12560 0.00010 0.00061 -0.00029 0.00031 -3.12529 D28 3.13793 0.00008 0.00018 -0.00070 -0.00052 3.13741 D29 0.01040 0.00005 0.00030 -0.00034 -0.00003 0.01037 Item Value Threshold Converged? Maximum Force 0.000225 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.021548 0.001800 NO RMS Displacement 0.005229 0.001200 NO Predicted change in Energy=-1.259758D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.173601 -0.732554 -0.371338 2 6 0 0.164741 -0.423841 0.950010 3 8 0 1.434955 -0.748573 1.368332 4 6 0 2.178203 0.281955 2.009516 5 6 0 -1.459960 -0.466973 -0.839089 6 6 0 -2.408653 0.124070 -0.001278 7 6 0 -2.061750 0.440572 1.313390 8 6 0 -0.780075 0.169103 1.795067 9 1 0 -0.521596 0.403976 2.823075 10 1 0 -2.793736 0.897636 1.974377 11 1 0 -3.408431 0.336108 -0.369465 12 1 0 -1.717897 -0.714131 -1.865661 13 1 0 0.579761 -1.185227 -1.008695 14 1 0 3.191648 -0.106795 2.133439 15 1 0 2.206984 1.190946 1.394585 16 1 0 1.775648 0.533729 2.999516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398478 0.000000 3 O 2.369422 1.376186 0.000000 4 C 3.496953 2.382170 1.423208 0.000000 5 C 1.394289 2.417103 3.651375 4.680991 0.000000 6 C 2.422025 2.797769 4.172608 5.010735 1.396881 7 C 2.789200 2.415888 3.693782 4.299645 2.412251 8 C 2.423656 1.399421 2.435280 2.968187 2.793853 9 H 3.408383 2.159794 2.696801 2.822354 3.879500 10 H 3.876210 3.398266 4.578113 5.010037 3.399516 11 H 3.406782 3.884081 5.258788 6.072311 2.159172 12 H 2.148998 3.399500 4.516677 5.584692 1.086954 13 H 1.085676 2.142073 2.563646 3.717155 2.169128 14 H 4.241507 3.265454 2.020702 1.092499 5.532007 15 H 3.533487 2.641201 2.087690 1.097831 4.602660 16 H 4.094595 2.777128 2.102649 1.097971 5.119127 6 7 8 9 10 6 C 0.000000 7 C 1.396018 0.000000 8 C 2.425108 1.395851 0.000000 9 H 3.408269 2.156980 1.085715 0.000000 10 H 2.156365 1.087022 2.148894 2.475199 0.000000 11 H 1.086313 2.157883 3.409009 4.304733 2.487319 12 H 2.157695 3.399697 3.880791 4.966442 4.301292 13 H 3.414640 3.874646 3.397712 4.291971 4.961605 14 H 5.997806 5.345117 3.995647 3.811123 6.071161 15 H 4.938701 4.334945 3.182306 3.178845 5.042757 16 H 5.165362 4.192532 2.848749 2.307661 4.697085 11 12 13 14 15 11 H 0.000000 12 H 2.489881 0.000000 13 H 4.316103 2.497109 0.000000 14 H 7.072604 6.361233 4.225870 0.000000 15 H 5.947731 5.446395 3.750975 1.788742 0.000000 16 H 6.185771 6.118167 4.522247 1.779161 1.787117 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9091023 1.5491262 1.2270559 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8412201349 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.76D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000245 0.000974 -0.000293 Rot= 1.000000 -0.000225 -0.000116 -0.000148 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.767415781 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000595291 -0.001559404 0.000481343 2 6 0.000562051 0.002087902 -0.000036651 3 8 0.000648518 0.000009248 -0.001942339 4 6 -0.000620973 -0.000513418 0.001499639 5 6 0.000017711 -0.000006489 0.000003835 6 6 -0.000006738 0.000015967 0.000016748 7 6 -0.000008611 -0.000008480 -0.000011981 8 6 0.000015315 -0.000008885 -0.000003423 9 1 0.000003586 -0.000003492 0.000000671 10 1 0.000003088 -0.000003125 0.000006493 11 1 0.000001028 0.000001393 -0.000000245 12 1 -0.000008044 0.000005164 -0.000001614 13 1 -0.000002888 0.000001486 -0.000000545 14 1 -0.000001565 -0.000006456 -0.000006606 15 1 -0.000006720 -0.000002875 -0.000003435 16 1 -0.000000465 -0.000008538 -0.000001890 ------------------------------------------------------------------- Cartesian Forces: Max 0.002087902 RMS 0.000555050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002424225 RMS 0.000376988 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 37 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.14D-06 DEPred=-1.26D-06 R= 9.07D-01 TightC=F SS= 1.41D+00 RLast= 2.20D-02 DXNew= 6.1328D-01 6.6003D-02 Trust test= 9.07D-01 RLast= 2.20D-02 DXMaxT set to 3.65D-01 ITU= 1 1 0 Eigenvalues --- 0.00350 0.01714 0.02015 0.02110 0.02154 Eigenvalues --- 0.02229 0.02341 0.02415 0.02763 0.02864 Eigenvalues --- 0.10124 0.10346 0.12380 0.12784 0.15306 Eigenvalues --- 0.15727 0.15959 0.16446 0.19110 0.20038 Eigenvalues --- 0.20519 0.21792 0.22134 0.25766 0.26037 Eigenvalues --- 0.33194 0.33704 0.34338 0.34676 0.35173 Eigenvalues --- 0.35182 0.35287 0.35476 0.35601 0.38687 Eigenvalues --- 0.41015 0.42521 0.45846 0.47931 0.48560 Eigenvalues --- 0.496711000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.21568342D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95677 0.04323 Iteration 1 RMS(Cart)= 0.00031898 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64274 0.00003 0.00000 0.00006 0.00006 2.64280 R2 2.63482 -0.00001 0.00000 -0.00004 -0.00004 2.63478 R3 2.05163 0.00000 0.00000 0.00000 0.00000 2.05163 R4 2.60062 0.00000 0.00001 -0.00002 -0.00001 2.60060 R5 2.64452 -0.00001 0.00000 -0.00004 -0.00004 2.64448 R6 2.68947 -0.00003 -0.00001 -0.00008 -0.00009 2.68939 R7 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R8 2.07460 0.00000 0.00000 0.00000 0.00000 2.07460 R9 2.07486 0.00000 0.00000 0.00001 0.00001 2.07487 R10 2.63972 0.00000 0.00000 0.00003 0.00003 2.63975 R11 2.05405 0.00000 0.00000 0.00001 0.00001 2.05405 R12 2.63809 -0.00001 0.00000 -0.00004 -0.00004 2.63806 R13 2.05283 0.00000 0.00000 0.00000 0.00000 2.05283 R14 2.63778 0.00001 0.00000 0.00002 0.00002 2.63780 R15 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 R16 2.05170 0.00000 0.00000 0.00000 0.00000 2.05171 A1 2.09224 0.00001 0.00000 0.00000 0.00000 2.09224 A2 2.07013 -0.00001 0.00001 -0.00001 0.00000 2.07013 A3 2.12078 0.00000 -0.00001 0.00001 0.00000 2.12078 A4 2.04702 0.00001 -0.00002 0.00008 0.00006 2.04707 A5 2.09526 -0.00002 0.00000 -0.00002 -0.00002 2.09524 A6 2.14074 -0.00001 0.00003 -0.00007 -0.00004 2.14070 A7 2.03544 0.00001 0.00000 0.00002 0.00002 2.03546 A8 1.85240 0.00000 -0.00002 0.00002 0.00000 1.85239 A9 1.94000 -0.00001 0.00001 -0.00004 -0.00002 1.93998 A10 1.96144 0.00000 0.00003 -0.00006 -0.00004 1.96141 A11 1.91117 0.00001 -0.00001 0.00004 0.00004 1.91121 A12 1.89592 0.00001 -0.00003 0.00005 0.00002 1.89593 A13 1.90159 0.00000 0.00002 -0.00001 0.00001 1.90160 A14 2.10129 0.00000 0.00000 0.00001 0.00001 2.10130 A15 2.08571 0.00000 0.00000 0.00002 0.00002 2.08573 A16 2.09613 0.00000 0.00001 -0.00003 -0.00003 2.09610 A17 2.08516 0.00000 0.00000 -0.00001 -0.00001 2.08515 A18 2.09943 0.00000 0.00001 -0.00004 -0.00003 2.09940 A19 2.09859 0.00001 0.00000 0.00005 0.00004 2.09863 A20 2.10487 0.00000 0.00000 0.00000 0.00000 2.10488 A21 2.09513 0.00000 0.00000 0.00003 0.00003 2.09516 A22 2.08317 0.00000 0.00000 -0.00004 -0.00003 2.08314 A23 2.08742 0.00001 0.00000 0.00001 0.00001 2.08743 A24 2.09751 -0.00001 0.00001 -0.00002 -0.00001 2.09750 A25 2.09817 0.00000 -0.00001 0.00001 -0.00001 2.09816 D1 3.10527 -0.00038 0.00003 -0.00021 -0.00019 3.10508 D2 -0.01684 0.00035 0.00000 -0.00003 -0.00003 -0.01688 D3 -0.02749 -0.00043 0.00003 -0.00007 -0.00004 -0.02753 D4 3.13359 0.00030 0.00001 0.00011 0.00011 3.13370 D5 0.01628 -0.00014 0.00001 0.00004 0.00005 0.01633 D6 -3.13607 -0.00009 0.00001 0.00008 0.00008 -3.13598 D7 -3.13441 -0.00009 0.00000 -0.00010 -0.00010 -3.13451 D8 -0.00358 -0.00004 0.00000 -0.00007 -0.00007 -0.00364 D9 2.26195 0.00242 0.00000 0.00000 0.00000 2.26195 D10 -0.89968 0.00167 0.00003 -0.00018 -0.00016 -0.89984 D11 0.00786 -0.00035 -0.00001 0.00004 0.00004 0.00789 D12 3.13491 -0.00031 0.00001 -0.00004 -0.00003 3.13488 D13 -3.11317 0.00042 -0.00004 0.00023 0.00020 -3.11297 D14 0.01389 0.00046 -0.00002 0.00015 0.00013 0.01402 D15 -2.99961 0.00000 0.00054 0.00037 0.00091 -2.99869 D16 -0.92292 0.00001 0.00052 0.00042 0.00094 -0.92198 D17 1.21356 0.00000 0.00057 0.00034 0.00091 1.21447 D18 -0.00669 -0.00007 -0.00001 -0.00006 -0.00007 -0.00675 D19 3.13467 0.00002 -0.00001 0.00004 0.00003 3.13469 D20 -3.13746 -0.00012 -0.00001 -0.00010 -0.00010 -3.13756 D21 0.00390 -0.00002 -0.00001 0.00000 -0.00001 0.00389 D22 -0.00237 0.00007 0.00000 0.00007 0.00007 -0.00230 D23 -3.13798 0.00012 -0.00001 0.00011 0.00009 -3.13789 D24 3.13946 -0.00002 0.00000 -0.00003 -0.00002 3.13944 D25 0.00385 0.00002 -0.00001 0.00001 0.00000 0.00385 D26 0.00176 0.00014 0.00001 -0.00006 -0.00006 0.00171 D27 -3.12529 0.00010 -0.00001 0.00002 0.00001 -3.12528 D28 3.13741 0.00009 0.00002 -0.00010 -0.00008 3.13734 D29 0.01037 0.00005 0.00000 -0.00001 -0.00001 0.01035 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001226 0.001800 YES RMS Displacement 0.000319 0.001200 YES Predicted change in Energy=-1.510477D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3985 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3943 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0857 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3762 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3994 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4232 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0925 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0978 -DE/DX = 0.0 ! ! R9 R(4,16) 1.098 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3969 -DE/DX = 0.0 ! ! R11 R(5,12) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.396 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0863 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3959 -DE/DX = 0.0 ! ! R15 R(7,10) 1.087 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0857 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.8766 -DE/DX = 0.0 ! ! A2 A(2,1,13) 118.6098 -DE/DX = 0.0 ! ! A3 A(5,1,13) 121.5116 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.2854 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.0495 -DE/DX = 0.0 ! ! A6 A(3,2,8) 122.6551 -DE/DX = 0.0 ! ! A7 A(2,3,4) 116.6223 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.1344 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.154 -DE/DX = 0.0 ! ! A10 A(3,4,16) 112.3825 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.5023 -DE/DX = 0.0 ! ! A12 A(14,4,16) 108.6282 -DE/DX = 0.0 ! ! A13 A(15,4,16) 108.9533 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.3953 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.5025 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0993 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.4711 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.2886 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.2403 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.6002 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0419 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.3569 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.6003 -DE/DX = 0.0 ! ! A24 A(2,8,9) 120.1783 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.2161 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 177.9186 -DE/DX = -0.0004 ! ! D2 D(5,1,2,8) -0.965 -DE/DX = 0.0003 ! ! D3 D(13,1,2,3) -1.5749 -DE/DX = -0.0004 ! ! D4 D(13,1,2,8) 179.5415 -DE/DX = 0.0003 ! ! D5 D(2,1,5,6) 0.933 -DE/DX = -0.0001 ! ! D6 D(2,1,5,12) -179.6835 -DE/DX = -0.0001 ! ! D7 D(13,1,5,6) -179.5885 -DE/DX = -0.0001 ! ! D8 D(13,1,5,12) -0.205 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 129.6 -DE/DX = 0.0024 ! ! D10 D(8,2,3,4) -51.5478 -DE/DX = 0.0017 ! ! D11 D(1,2,8,7) 0.4502 -DE/DX = -0.0004 ! ! D12 D(1,2,8,9) 179.6172 -DE/DX = -0.0003 ! ! D13 D(3,2,8,7) -178.3713 -DE/DX = 0.0004 ! ! D14 D(3,2,8,9) 0.7957 -DE/DX = 0.0005 ! ! D15 D(2,3,4,14) -171.8648 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -52.8797 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 69.5316 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) -0.3832 -DE/DX = -0.0001 ! ! D19 D(1,5,6,11) 179.6031 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) -179.763 -DE/DX = -0.0001 ! ! D21 D(12,5,6,11) 0.2233 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.1358 -DE/DX = 0.0001 ! ! D23 D(5,6,7,10) -179.7931 -DE/DX = 0.0001 ! ! D24 D(11,6,7,8) 179.8779 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.2206 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) 0.101 -DE/DX = 0.0001 ! ! D27 D(6,7,8,9) -179.0657 -DE/DX = 0.0001 ! ! D28 D(10,7,8,2) 179.7606 -DE/DX = 0.0001 ! ! D29 D(10,7,8,9) 0.5939 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01620543 RMS(Int)= 0.00480525 Iteration 2 RMS(Cart)= 0.00018598 RMS(Int)= 0.00480309 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00480309 Iteration 1 RMS(Cart)= 0.00661961 RMS(Int)= 0.00196469 Iteration 2 RMS(Cart)= 0.00270634 RMS(Int)= 0.00218926 Iteration 3 RMS(Cart)= 0.00110664 RMS(Int)= 0.00239001 Iteration 4 RMS(Cart)= 0.00045257 RMS(Int)= 0.00248559 Iteration 5 RMS(Cart)= 0.00018509 RMS(Int)= 0.00252662 Iteration 6 RMS(Cart)= 0.00007570 RMS(Int)= 0.00254370 Iteration 7 RMS(Cart)= 0.00003096 RMS(Int)= 0.00255074 Iteration 8 RMS(Cart)= 0.00001266 RMS(Int)= 0.00255362 Iteration 9 RMS(Cart)= 0.00000518 RMS(Int)= 0.00255481 Iteration 10 RMS(Cart)= 0.00000212 RMS(Int)= 0.00255529 Iteration 11 RMS(Cart)= 0.00000087 RMS(Int)= 0.00255549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178330 -0.734952 -0.384191 2 6 0 0.175045 -0.406471 0.928554 3 8 0 1.446841 -0.733457 1.340243 4 6 0 2.174654 0.278369 2.027318 5 6 0 -1.470576 -0.478866 -0.840807 6 6 0 -2.412070 0.118544 0.000503 7 6 0 -2.052541 0.448884 1.308272 8 6 0 -0.764782 0.186927 1.778931 9 1 0 -0.497292 0.430473 2.802613 10 1 0 -2.779633 0.908346 1.972991 11 1 0 -3.416665 0.322649 -0.358963 12 1 0 -1.739152 -0.739466 -1.861324 13 1 0 0.568813 -1.194305 -1.024089 14 1 0 3.192193 -0.103065 2.139948 15 1 0 2.195069 1.212482 1.450779 16 1 0 1.764666 0.483909 3.025000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398597 0.000000 3 O 2.369568 1.376180 0.000000 4 C 3.518342 2.382168 1.423228 0.000000 5 C 1.394267 2.417426 3.651454 4.699708 0.000000 6 C 2.421992 2.798229 4.172770 5.017127 1.396823 7 C 2.789008 2.416187 3.693864 4.291303 2.412042 8 C 2.423403 1.399478 2.435330 2.951329 2.793645 9 H 3.408177 2.159771 2.696834 2.786308 3.879264 10 H 3.876017 3.398487 4.578097 4.994475 3.399330 11 H 3.406754 3.884546 5.258931 6.079403 2.159134 12 H 2.148978 3.399773 4.516704 5.610294 1.086968 13 H 1.085679 2.142090 2.563860 3.749477 2.168999 14 H 4.258049 3.265381 2.020687 1.092503 5.546850 15 H 3.576679 2.640876 2.087760 1.097898 4.642088 16 H 4.108945 2.777545 2.102713 1.098046 5.132075 6 7 8 9 10 6 C 0.000000 7 C 1.395939 0.000000 8 C 2.425086 1.395874 0.000000 9 H 3.408152 2.156895 1.085721 0.000000 10 H 2.156292 1.087022 2.148890 2.475018 0.000000 11 H 1.086317 2.157879 3.409031 4.304640 2.487339 12 H 2.157638 3.399519 3.880600 4.966214 4.301145 13 H 3.414533 3.874465 3.397529 4.291868 4.961423 14 H 6.002841 5.338873 3.983978 3.786302 6.059169 15 H 4.952347 4.318053 3.149629 3.112523 5.011274 16 H 5.169738 4.185624 2.835311 2.273491 4.683750 11 12 13 14 15 11 H 0.000000 12 H 2.489825 0.000000 13 H 4.315968 2.496907 0.000000 14 H 7.078333 6.382268 4.252536 0.000000 15 H 5.963097 5.500747 3.816059 1.788819 0.000000 16 H 6.190589 6.135922 4.543301 1.779238 1.787242 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9258469 1.5492608 1.2233923 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8336815525 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.75D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.001889 0.006060 -0.013634 Rot= 0.999999 0.000378 -0.000826 -0.000490 Ang= 0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.767662945 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000149479 -0.001191358 0.000246910 2 6 -0.000043372 0.000017824 0.001053286 3 8 0.000521666 0.001145956 -0.002687384 4 6 -0.000489529 -0.000640829 0.001512489 5 6 0.000243817 0.000073801 0.000087518 6 6 -0.000187321 -0.000010450 0.000093602 7 6 0.000033676 0.000028076 -0.000092552 8 6 0.000088818 0.000635282 -0.000127767 9 1 -0.000189210 0.000090589 -0.000106959 10 1 0.000013185 -0.000003806 0.000016138 11 1 0.000011290 0.000024958 -0.000001702 12 1 0.000033317 -0.000004345 0.000018452 13 1 0.000010216 0.000018103 -0.000018989 14 1 -0.000044846 -0.000016863 -0.000009153 15 1 -0.000030604 -0.000062228 0.000066615 16 1 0.000178377 -0.000104710 -0.000050505 ------------------------------------------------------------------- Cartesian Forces: Max 0.002687384 RMS 0.000559580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002221453 RMS 0.000428499 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 38 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00350 0.01714 0.02014 0.02110 0.02155 Eigenvalues --- 0.02229 0.02341 0.02415 0.02763 0.02864 Eigenvalues --- 0.10125 0.10346 0.12380 0.12784 0.15306 Eigenvalues --- 0.15728 0.15959 0.16445 0.19110 0.20038 Eigenvalues --- 0.20516 0.21780 0.22133 0.25765 0.26037 Eigenvalues --- 0.33194 0.33704 0.34338 0.34676 0.35173 Eigenvalues --- 0.35182 0.35287 0.35476 0.35601 0.38688 Eigenvalues --- 0.41014 0.42520 0.45846 0.47931 0.48560 Eigenvalues --- 0.496721000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.85618284D-05 EMin= 3.49823215D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02169658 RMS(Int)= 0.00050718 Iteration 2 RMS(Cart)= 0.00052945 RMS(Int)= 0.00002946 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00002946 Iteration 1 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64296 -0.00007 0.00000 0.00054 0.00055 2.64351 R2 2.63478 -0.00016 0.00000 -0.00068 -0.00068 2.63411 R3 2.05164 0.00001 0.00000 -0.00005 -0.00005 2.05159 R4 2.60060 -0.00031 0.00000 -0.00214 -0.00214 2.59846 R5 2.64463 0.00025 0.00000 0.00007 0.00008 2.64471 R6 2.68951 -0.00004 0.00000 -0.00041 -0.00041 2.68910 R7 2.06453 -0.00004 0.00000 -0.00001 -0.00001 2.06452 R8 2.07473 -0.00009 0.00000 -0.00048 -0.00048 2.07424 R9 2.07501 -0.00013 0.00000 0.00004 0.00004 2.07505 R10 2.63961 0.00009 0.00000 0.00055 0.00054 2.64015 R11 2.05407 -0.00002 0.00000 -0.00004 -0.00004 2.05403 R12 2.63794 -0.00007 0.00000 -0.00041 -0.00042 2.63752 R13 2.05284 -0.00001 0.00000 -0.00004 -0.00004 2.05280 R14 2.63782 0.00000 0.00000 0.00047 0.00047 2.63829 R15 2.05417 0.00000 0.00000 0.00002 0.00002 2.05420 R16 2.05172 -0.00013 0.00000 -0.00033 -0.00033 2.05139 A1 2.09258 -0.00002 0.00000 -0.00008 -0.00007 2.09252 A2 2.06998 0.00002 0.00000 -0.00038 -0.00039 2.06960 A3 2.12059 0.00001 0.00000 0.00046 0.00045 2.12104 A4 2.04708 -0.00099 0.00000 -0.00430 -0.00442 2.04266 A5 2.09468 0.00000 0.00000 0.00019 0.00010 2.09478 A6 2.14074 0.00098 0.00000 0.00506 0.00494 2.14568 A7 2.03542 0.00110 0.00000 0.00458 0.00458 2.04000 A8 1.85235 -0.00009 0.00000 -0.00057 -0.00057 1.85177 A9 1.94001 0.00004 0.00000 0.00051 0.00051 1.94052 A10 1.96143 0.00008 0.00000 -0.00014 -0.00014 1.96129 A11 1.91120 0.00003 0.00000 0.00048 0.00048 1.91169 A12 1.89594 -0.00009 0.00000 -0.00118 -0.00118 1.89476 A13 1.90161 0.00003 0.00000 0.00082 0.00082 1.90243 A14 2.10135 0.00011 0.00000 0.00027 0.00027 2.10161 A15 2.08569 -0.00009 0.00000 -0.00031 -0.00031 2.08539 A16 2.09610 -0.00002 0.00000 0.00002 0.00002 2.09612 A17 2.08504 -0.00006 0.00000 -0.00044 -0.00045 2.08458 A18 2.09945 0.00003 0.00000 0.00029 0.00029 2.09975 A19 2.09870 0.00003 0.00000 0.00016 0.00016 2.09886 A20 2.10491 0.00004 0.00000 0.00065 0.00065 2.10555 A21 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A22 2.08313 -0.00004 0.00000 -0.00063 -0.00063 2.08250 A23 2.08775 -0.00006 0.00000 -0.00061 -0.00059 2.08715 A24 2.09738 0.00023 0.00000 0.00190 0.00189 2.09926 A25 2.09798 -0.00017 0.00000 -0.00128 -0.00128 2.09670 D1 3.09532 -0.00003 0.00000 0.01443 0.01436 3.10968 D2 -0.00784 0.00009 0.00000 -0.01288 -0.01287 -0.02071 D3 -0.03861 -0.00008 0.00000 0.01524 0.01517 -0.02343 D4 3.14142 0.00005 0.00000 -0.01207 -0.01206 3.12937 D5 0.01280 -0.00005 0.00000 0.00487 0.00486 0.01766 D6 -3.13843 -0.00003 0.00000 0.00236 0.00236 -3.13607 D7 -3.13669 -0.00001 0.00000 0.00404 0.00401 -3.13268 D8 -0.00473 0.00001 0.00000 0.00153 0.00152 -0.00321 D9 2.32478 0.00222 0.00000 0.00000 0.00000 2.32478 D10 -0.85635 0.00207 0.00000 0.02796 0.02797 -0.82838 D11 -0.00120 -0.00009 0.00000 0.01291 0.01292 0.01171 D12 3.12690 -0.00004 0.00000 0.01388 0.01390 3.14080 D13 -3.10222 0.00009 0.00000 -0.01570 -0.01576 -3.11799 D14 0.02588 0.00013 0.00000 -0.01473 -0.01478 0.01110 D15 -2.99869 0.00008 0.00000 0.03796 0.03796 -2.96073 D16 -0.92200 0.00007 0.00000 0.03848 0.03848 -0.88352 D17 1.21449 0.00020 0.00000 0.03983 0.03983 1.25432 D18 -0.00862 0.00001 0.00000 0.00304 0.00305 -0.00557 D19 3.13524 0.00000 0.00000 -0.00130 -0.00130 3.13395 D20 -3.14052 -0.00001 0.00000 0.00557 0.00556 -3.13496 D21 0.00334 -0.00002 0.00000 0.00122 0.00122 0.00456 D22 -0.00051 -0.00001 0.00000 -0.00299 -0.00298 -0.00349 D23 -3.13483 0.00000 0.00000 -0.00582 -0.00583 -3.14066 D24 3.13881 0.00000 0.00000 0.00136 0.00137 3.14018 D25 0.00449 0.00002 0.00000 -0.00147 -0.00148 0.00301 D26 0.00539 0.00005 0.00000 -0.00498 -0.00499 0.00040 D27 -3.12271 0.00000 0.00000 -0.00597 -0.00600 -3.12871 D28 3.13976 0.00004 0.00000 -0.00216 -0.00216 3.13760 D29 0.01166 -0.00002 0.00000 -0.00316 -0.00317 0.00849 Item Value Threshold Converged? Maximum Force 0.001100 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.084069 0.001800 NO RMS Displacement 0.021726 0.001200 NO Predicted change in Energy=-3.958139D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178783 -0.742322 -0.380461 2 6 0 0.171349 -0.417147 0.934282 3 8 0 1.447305 -0.733290 1.337697 4 6 0 2.172398 0.277079 2.029326 5 6 0 -1.469004 -0.483331 -0.840061 6 6 0 -2.410700 0.119073 -0.002068 7 6 0 -2.051381 0.454513 1.304220 8 6 0 -0.765255 0.189938 1.778607 9 1 0 -0.498247 0.443385 2.799825 10 1 0 -2.776552 0.922772 1.964906 11 1 0 -3.413577 0.326580 -0.364302 12 1 0 -1.735413 -0.743430 -1.861253 13 1 0 0.569550 -1.202098 -1.018621 14 1 0 3.202005 -0.081822 2.097506 15 1 0 2.150582 1.227248 1.480216 16 1 0 1.791965 0.442853 3.045960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398886 0.000000 3 O 2.365653 1.375047 0.000000 4 C 3.517713 2.384380 1.423009 0.000000 5 C 1.393908 2.417320 3.648284 4.698023 0.000000 6 C 2.422114 2.798438 4.172013 5.015606 1.397109 7 C 2.788762 2.416024 3.694970 4.289238 2.411775 8 C 2.423764 1.399522 2.437658 2.949620 2.793918 9 H 3.409132 2.160815 2.703249 2.784541 3.879426 10 H 3.875783 3.398188 4.580055 4.991309 3.399213 11 H 3.406862 3.884732 5.258166 6.077419 2.159553 12 H 2.148452 3.399591 4.512547 5.607943 1.086948 13 H 1.085654 2.142089 2.557826 3.747942 2.168920 14 H 4.243384 3.263496 2.020072 1.092497 5.532525 15 H 3.573131 2.630484 2.087731 1.097643 4.627221 16 H 4.126602 2.797352 2.102442 1.098068 5.156830 6 7 8 9 10 6 C 0.000000 7 C 1.395715 0.000000 8 C 2.425554 1.396124 0.000000 9 H 3.407823 2.156196 1.085549 0.000000 10 H 2.156100 1.087035 2.148736 2.473373 0.000000 11 H 1.086295 2.157756 3.409448 4.304009 2.487259 12 H 2.157890 3.399283 3.880845 4.966363 4.301127 13 H 3.414786 3.874175 3.397639 4.292824 4.961140 14 H 5.995917 5.339945 3.989323 3.802756 6.063821 15 H 4.922450 4.276048 3.109205 3.061389 4.960270 16 H 5.201701 4.219609 2.865227 2.303400 4.719147 11 12 13 14 15 11 H 0.000000 12 H 2.490385 0.000000 13 H 4.316283 2.496650 0.000000 14 H 7.070588 6.362986 4.230258 0.000000 15 H 5.930710 5.490897 3.826953 1.788911 0.000000 16 H 6.224233 6.158766 4.552030 1.778499 1.787578 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9222543 1.5504866 1.2237852 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8664473784 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.77D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000590 -0.005921 -0.000003 Rot= 0.999999 0.000964 0.000210 0.000540 Ang= 0.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.767700619 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000801316 -0.001877134 0.000552106 2 6 0.000728061 0.002485691 -0.000111612 3 8 0.000749421 0.000255778 -0.002183673 4 6 -0.000698341 -0.000799342 0.001761288 5 6 0.000076784 -0.000036326 0.000009497 6 6 -0.000018829 0.000051670 0.000051217 7 6 -0.000032580 -0.000019213 -0.000050088 8 6 0.000057741 -0.000008426 -0.000018836 9 1 0.000035372 -0.000017004 0.000024797 10 1 0.000006237 -0.000014859 0.000011828 11 1 0.000004966 -0.000003139 -0.000005972 12 1 -0.000012302 0.000002886 -0.000007246 13 1 -0.000010154 -0.000002369 -0.000004571 14 1 0.000013500 0.000005052 -0.000010129 15 1 -0.000037911 -0.000008376 -0.000001723 16 1 -0.000060650 -0.000014886 -0.000016883 ------------------------------------------------------------------- Cartesian Forces: Max 0.002485691 RMS 0.000659002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002962530 RMS 0.000462385 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 38 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.77D-05 DEPred=-3.96D-05 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 8.46D-02 DXNew= 6.1328D-01 2.5385D-01 Trust test= 9.52D-01 RLast= 8.46D-02 DXMaxT set to 3.65D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00346 0.01714 0.02018 0.02107 0.02154 Eigenvalues --- 0.02237 0.02361 0.02429 0.02763 0.02871 Eigenvalues --- 0.10120 0.10375 0.12379 0.12797 0.15313 Eigenvalues --- 0.15731 0.15959 0.16438 0.19110 0.20077 Eigenvalues --- 0.20577 0.21797 0.22136 0.25804 0.26291 Eigenvalues --- 0.33324 0.33709 0.34418 0.34681 0.35173 Eigenvalues --- 0.35183 0.35289 0.35476 0.35716 0.38688 Eigenvalues --- 0.41051 0.42519 0.45859 0.47983 0.48603 Eigenvalues --- 0.497241000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.77608258D-07 EMin= 3.45816900D-03 Quartic linear search produced a step of -0.03532. Iteration 1 RMS(Cart)= 0.00052172 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000101 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64351 0.00010 -0.00002 0.00018 0.00016 2.64367 R2 2.63411 -0.00006 0.00002 -0.00016 -0.00014 2.63397 R3 2.05159 0.00000 0.00000 0.00000 0.00001 2.05159 R4 2.59846 -0.00004 0.00008 -0.00013 -0.00005 2.59841 R5 2.64471 -0.00007 0.00000 -0.00009 -0.00009 2.64462 R6 2.68910 -0.00013 0.00001 -0.00030 -0.00028 2.68881 R7 2.06452 0.00001 0.00000 0.00001 0.00001 2.06453 R8 2.07424 0.00000 0.00002 -0.00003 -0.00001 2.07423 R9 2.07505 0.00000 0.00000 0.00002 0.00002 2.07507 R10 2.64015 0.00003 -0.00002 0.00011 0.00009 2.64024 R11 2.05403 0.00001 0.00000 0.00002 0.00002 2.05405 R12 2.63752 -0.00003 0.00001 -0.00011 -0.00010 2.63742 R13 2.05280 0.00000 0.00000 -0.00001 -0.00001 2.05279 R14 2.63829 0.00002 -0.00002 0.00006 0.00004 2.63833 R15 2.05420 0.00000 0.00000 -0.00001 -0.00001 2.05419 R16 2.05139 0.00003 0.00001 0.00005 0.00006 2.05145 A1 2.09252 0.00001 0.00000 -0.00004 -0.00004 2.09248 A2 2.06960 0.00001 0.00001 0.00012 0.00013 2.06973 A3 2.12104 -0.00001 -0.00002 -0.00008 -0.00009 2.12094 A4 2.04266 0.00016 0.00016 0.00045 0.00061 2.04327 A5 2.09478 -0.00002 0.00000 -0.00005 -0.00005 2.09473 A6 2.14568 -0.00015 -0.00017 -0.00040 -0.00057 2.14512 A7 2.04000 -0.00007 -0.00016 -0.00008 -0.00024 2.03976 A8 1.85177 0.00005 0.00002 0.00028 0.00030 1.85208 A9 1.94052 -0.00004 -0.00002 -0.00016 -0.00018 1.94034 A10 1.96129 -0.00008 0.00000 -0.00041 -0.00041 1.96088 A11 1.91169 0.00002 -0.00002 0.00018 0.00016 1.91185 A12 1.89476 0.00005 0.00004 0.00028 0.00032 1.89508 A13 1.90243 0.00001 -0.00003 -0.00014 -0.00016 1.90227 A14 2.10161 0.00000 -0.00001 0.00007 0.00007 2.10168 A15 2.08539 0.00001 0.00001 -0.00002 -0.00001 2.08538 A16 2.09612 -0.00001 0.00000 -0.00005 -0.00005 2.09607 A17 2.08458 0.00000 0.00002 -0.00003 -0.00001 2.08457 A18 2.09975 -0.00001 -0.00001 -0.00008 -0.00009 2.09966 A19 2.09886 0.00001 -0.00001 0.00011 0.00010 2.09896 A20 2.10555 0.00001 -0.00002 -0.00002 -0.00005 2.10551 A21 2.09512 0.00001 0.00000 0.00011 0.00011 2.09523 A22 2.08250 -0.00001 0.00002 -0.00009 -0.00006 2.08244 A23 2.08715 0.00002 0.00002 0.00007 0.00009 2.08724 A24 2.09926 -0.00004 -0.00007 -0.00017 -0.00024 2.09903 A25 2.09670 0.00002 0.00005 0.00010 0.00014 2.09684 D1 3.10968 -0.00047 -0.00051 -0.00002 -0.00053 3.10915 D2 -0.02071 0.00043 0.00045 -0.00037 0.00009 -0.02062 D3 -0.02343 -0.00053 -0.00054 0.00037 -0.00017 -0.02360 D4 3.12937 0.00037 0.00043 0.00003 0.00045 3.12982 D5 0.01766 -0.00016 -0.00017 0.00022 0.00005 0.01771 D6 -3.13607 -0.00011 -0.00008 0.00026 0.00017 -3.13589 D7 -3.13268 -0.00011 -0.00014 -0.00018 -0.00032 -3.13300 D8 -0.00321 -0.00006 -0.00005 -0.00015 -0.00020 -0.00341 D9 2.32478 0.00296 0.00000 0.00000 0.00000 2.32478 D10 -0.82838 0.00204 -0.00099 0.00035 -0.00063 -0.82901 D11 0.01171 -0.00043 -0.00046 0.00045 -0.00001 0.01170 D12 3.14080 -0.00039 -0.00049 -0.00007 -0.00056 3.14023 D13 -3.11799 0.00053 0.00056 0.00008 0.00064 -3.11735 D14 0.01110 0.00057 0.00052 -0.00044 0.00009 0.01118 D15 -2.96073 0.00001 -0.00134 0.00254 0.00120 -2.95953 D16 -0.88352 0.00004 -0.00136 0.00284 0.00148 -0.88204 D17 1.25432 -0.00004 -0.00141 0.00225 0.00085 1.25516 D18 -0.00557 -0.00010 -0.00011 -0.00016 -0.00027 -0.00584 D19 3.13395 0.00003 0.00005 0.00013 0.00017 3.13412 D20 -3.13496 -0.00015 -0.00020 -0.00019 -0.00039 -3.13535 D21 0.00456 -0.00002 -0.00004 0.00009 0.00005 0.00461 D22 -0.00349 0.00009 0.00011 0.00024 0.00035 -0.00314 D23 -3.14066 0.00016 0.00021 0.00040 0.00061 -3.14005 D24 3.14018 -0.00003 -0.00005 -0.00004 -0.00009 3.14008 D25 0.00301 0.00003 0.00005 0.00011 0.00017 0.00317 D26 0.00040 0.00017 0.00018 -0.00039 -0.00021 0.00019 D27 -3.12871 0.00013 0.00021 0.00013 0.00034 -3.12836 D28 3.13760 0.00010 0.00008 -0.00054 -0.00046 3.13713 D29 0.00849 0.00006 0.00011 -0.00002 0.00009 0.00858 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.002213 0.001800 NO RMS Displacement 0.000522 0.001200 YES Predicted change in Energy=-2.423053D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178750 -0.742365 -0.380766 2 6 0 0.171674 -0.417013 0.933945 3 8 0 1.447281 -0.733471 1.338127 4 6 0 2.172098 0.277037 2.029532 5 6 0 -1.468977 -0.483313 -0.840093 6 6 0 -2.410500 0.119374 -0.002033 7 6 0 -2.051018 0.454726 1.304177 8 6 0 -0.764770 0.190162 1.778301 9 1 0 -0.497521 0.443191 2.799595 10 1 0 -2.776104 0.922675 1.965166 11 1 0 -3.413438 0.326727 -0.364169 12 1 0 -1.735677 -0.743674 -1.861153 13 1 0 0.569229 -1.202621 -1.019001 14 1 0 3.201955 -0.081193 2.097566 15 1 0 2.149411 1.227214 1.480486 16 1 0 1.791347 0.442544 3.046100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398969 0.000000 3 O 2.366146 1.375020 0.000000 4 C 3.517840 2.384054 1.422859 0.000000 5 C 1.393835 2.417301 3.648532 4.697905 0.000000 6 C 2.422136 2.798461 4.172031 5.015208 1.397155 7 C 2.788807 2.416063 3.694734 4.288638 2.411759 8 C 2.423756 1.399473 2.437215 2.948874 2.793826 9 H 3.409084 2.160654 2.702347 2.783428 3.879365 10 H 3.875823 3.398172 4.579626 4.990560 3.399244 11 H 3.406823 3.884749 5.258176 6.077046 2.159536 12 H 2.148388 3.399598 4.512949 5.608029 1.086959 13 H 1.085657 2.142248 2.558735 3.748617 2.168801 14 H 4.243635 3.263340 2.020172 1.092503 5.532553 15 H 3.572651 2.629379 2.087472 1.097635 4.626416 16 H 4.126584 2.797030 2.102038 1.098078 5.156493 6 7 8 9 10 6 C 0.000000 7 C 1.395662 0.000000 8 C 2.425495 1.396145 0.000000 9 H 3.407853 2.156330 1.085582 0.000000 10 H 2.156115 1.087029 2.148711 2.473482 0.000000 11 H 1.086289 2.157766 3.409439 4.304131 2.487399 12 H 2.157908 3.399252 3.880764 4.966311 4.301154 13 H 3.414774 3.874228 3.397689 4.292823 4.961188 14 H 5.995681 5.339512 3.988793 3.801835 6.063206 15 H 4.921174 4.274509 3.107510 3.059574 4.958665 16 H 5.201064 4.218792 2.864392 2.302104 4.718109 11 12 13 14 15 11 H 0.000000 12 H 2.490301 0.000000 13 H 4.316173 2.496486 0.000000 14 H 7.070358 6.363218 4.231055 0.000000 15 H 5.929496 5.490433 3.827337 1.789012 0.000000 16 H 6.223595 6.158583 4.552492 1.778716 1.787475 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9223704 1.5506406 1.2238799 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8760163997 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.77D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000254 -0.000004 -0.000020 Rot= 1.000000 0.000019 0.000018 0.000034 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.767700876 A.U. after 7 cycles NFock= 7 Conv=0.52D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000692249 -0.001893188 0.000626363 2 6 0.000662947 0.002440376 -0.000090796 3 8 0.000752072 0.000168476 -0.002342976 4 6 -0.000727877 -0.000722214 0.001804459 5 6 0.000013640 0.000000117 -0.000002302 6 6 -0.000012339 0.000007294 0.000011198 7 6 -0.000005400 -0.000002556 -0.000008099 8 6 0.000010397 -0.000008578 0.000001085 9 1 0.000008476 -0.000006613 0.000001584 10 1 0.000000789 0.000000352 0.000002436 11 1 0.000000652 0.000003583 -0.000001299 12 1 -0.000007846 0.000009072 -0.000002631 13 1 0.000000243 0.000004674 0.000001416 14 1 0.000001805 -0.000000100 -0.000002465 15 1 -0.000001872 0.000003026 0.000001634 16 1 -0.000003439 -0.000003721 0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.002440376 RMS 0.000665380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002941191 RMS 0.000457311 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 38 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.57D-07 DEPred=-2.42D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 2.98D-03 DXMaxT set to 3.65D-01 ITU= 0 1 0 Eigenvalues --- 0.00341 0.01714 0.02020 0.02110 0.02159 Eigenvalues --- 0.02242 0.02355 0.02456 0.02765 0.02874 Eigenvalues --- 0.10076 0.10229 0.12380 0.12848 0.15260 Eigenvalues --- 0.15680 0.15952 0.16429 0.19097 0.19959 Eigenvalues --- 0.20598 0.21703 0.22160 0.25141 0.26765 Eigenvalues --- 0.32615 0.33721 0.34261 0.34674 0.35159 Eigenvalues --- 0.35181 0.35282 0.35440 0.35579 0.38830 Eigenvalues --- 0.41256 0.42570 0.45712 0.47798 0.48427 Eigenvalues --- 0.498051000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.67386563D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06489 -0.06489 Iteration 1 RMS(Cart)= 0.00014486 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000022 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64367 0.00002 0.00001 0.00004 0.00005 2.64372 R2 2.63397 0.00000 -0.00001 -0.00001 -0.00002 2.63395 R3 2.05159 0.00000 0.00000 0.00000 0.00000 2.05159 R4 2.59841 -0.00002 0.00000 -0.00006 -0.00006 2.59835 R5 2.64462 -0.00001 -0.00001 -0.00002 -0.00003 2.64459 R6 2.68881 0.00000 -0.00002 0.00002 0.00000 2.68881 R7 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R8 2.07423 0.00000 0.00000 0.00001 0.00001 2.07424 R9 2.07507 0.00000 0.00000 0.00001 0.00001 2.07508 R10 2.64024 0.00000 0.00001 0.00002 0.00003 2.64027 R11 2.05405 0.00000 0.00000 0.00001 0.00001 2.05406 R12 2.63742 -0.00001 -0.00001 -0.00001 -0.00002 2.63740 R13 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R14 2.63833 0.00001 0.00000 0.00003 0.00003 2.63836 R15 2.05419 0.00000 0.00000 0.00000 0.00000 2.05419 R16 2.05145 0.00000 0.00000 0.00000 0.00001 2.05146 A1 2.09248 0.00001 0.00000 0.00001 0.00000 2.09248 A2 2.06973 -0.00001 0.00001 -0.00004 -0.00003 2.06970 A3 2.12094 0.00000 -0.00001 0.00003 0.00003 2.12097 A4 2.04327 0.00001 0.00004 0.00002 0.00006 2.04333 A5 2.09473 -0.00001 0.00000 -0.00001 -0.00001 2.09472 A6 2.14512 -0.00001 -0.00004 -0.00001 -0.00005 2.14507 A7 2.03976 0.00002 -0.00002 0.00009 0.00008 2.03984 A8 1.85208 0.00001 0.00002 0.00003 0.00005 1.85212 A9 1.94034 0.00000 -0.00001 0.00001 0.00000 1.94034 A10 1.96088 0.00000 -0.00003 0.00000 -0.00003 1.96085 A11 1.91185 0.00000 0.00001 -0.00001 0.00000 1.91185 A12 1.89508 0.00000 0.00002 0.00001 0.00004 1.89512 A13 1.90227 0.00000 -0.00001 -0.00003 -0.00004 1.90222 A14 2.10168 0.00000 0.00000 0.00000 0.00001 2.10169 A15 2.08538 0.00000 0.00000 0.00004 0.00004 2.08541 A16 2.09607 -0.00001 0.00000 -0.00004 -0.00004 2.09602 A17 2.08457 0.00000 0.00000 -0.00001 -0.00001 2.08455 A18 2.09966 0.00000 -0.00001 -0.00002 -0.00002 2.09964 A19 2.09896 0.00001 0.00001 0.00003 0.00003 2.09899 A20 2.10551 0.00000 0.00000 0.00001 0.00001 2.10552 A21 2.09523 0.00000 0.00001 -0.00001 0.00000 2.09523 A22 2.08244 0.00000 0.00000 0.00000 0.00000 2.08243 A23 2.08724 0.00001 0.00001 0.00000 0.00001 2.08725 A24 2.09903 -0.00001 -0.00002 -0.00004 -0.00005 2.09897 A25 2.09684 0.00000 0.00001 0.00004 0.00005 2.09689 D1 3.10915 -0.00046 -0.00003 0.00004 0.00000 3.10915 D2 -0.02062 0.00042 0.00001 -0.00001 0.00000 -0.02062 D3 -0.02360 -0.00052 -0.00001 0.00003 0.00002 -0.02358 D4 3.12982 0.00036 0.00003 -0.00002 0.00001 3.12983 D5 0.01771 -0.00017 0.00000 0.00000 0.00000 0.01771 D6 -3.13589 -0.00011 0.00001 -0.00002 -0.00001 -3.13590 D7 -3.13300 -0.00010 -0.00002 0.00001 -0.00001 -3.13301 D8 -0.00341 -0.00005 -0.00001 -0.00001 -0.00002 -0.00344 D9 2.32478 0.00294 0.00000 0.00000 0.00000 2.32478 D10 -0.82901 0.00203 -0.00004 0.00005 0.00001 -0.82900 D11 0.01170 -0.00043 0.00000 -0.00001 -0.00001 0.01169 D12 3.14023 -0.00037 -0.00004 0.00006 0.00003 3.14026 D13 -3.11735 0.00051 0.00004 -0.00006 -0.00002 -3.11737 D14 0.01118 0.00056 0.00001 0.00001 0.00002 0.01120 D15 -2.95953 0.00000 0.00008 0.00030 0.00038 -2.95914 D16 -0.88204 0.00000 0.00010 0.00031 0.00041 -0.88163 D17 1.25516 0.00000 0.00005 0.00027 0.00033 1.25549 D18 -0.00584 -0.00009 -0.00002 0.00003 0.00001 -0.00583 D19 3.13412 0.00002 0.00001 -0.00004 -0.00003 3.13409 D20 -3.13535 -0.00014 -0.00003 0.00005 0.00002 -3.13533 D21 0.00461 -0.00003 0.00000 -0.00002 -0.00002 0.00459 D22 -0.00314 0.00008 0.00002 -0.00005 -0.00003 -0.00317 D23 -3.14005 0.00014 0.00004 -0.00010 -0.00006 -3.14011 D24 3.14008 -0.00003 -0.00001 0.00002 0.00001 3.14010 D25 0.00317 0.00003 0.00001 -0.00003 -0.00002 0.00316 D26 0.00019 0.00017 -0.00001 0.00004 0.00003 0.00021 D27 -3.12836 0.00012 0.00002 -0.00003 -0.00001 -3.12837 D28 3.13713 0.00011 -0.00003 0.00009 0.00006 3.13719 D29 0.00858 0.00006 0.00001 0.00001 0.00002 0.00860 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000529 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-8.659341D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.399 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3938 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0857 -DE/DX = 0.0 ! ! R4 R(2,3) 1.375 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3995 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4229 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0925 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0976 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0981 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3972 -DE/DX = 0.0 ! ! R11 R(5,12) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3957 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0863 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3961 -DE/DX = 0.0 ! ! R15 R(7,10) 1.087 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.8901 -DE/DX = 0.0 ! ! A2 A(2,1,13) 118.5868 -DE/DX = 0.0 ! ! A3 A(5,1,13) 121.5211 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.071 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.0192 -DE/DX = 0.0 ! ! A6 A(3,2,8) 122.9061 -DE/DX = 0.0 ! ! A7 A(2,3,4) 116.8698 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.1162 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.1735 -DE/DX = 0.0 ! ! A10 A(3,4,16) 112.3501 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.541 -DE/DX = 0.0 ! ! A12 A(14,4,16) 108.5802 -DE/DX = 0.0 ! ! A13 A(15,4,16) 108.992 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.4174 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.4833 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0958 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.4369 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.3016 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.2614 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.6367 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.048 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.3148 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.5902 -DE/DX = 0.0 ! ! A24 A(2,8,9) 120.2653 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.1402 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 178.141 -DE/DX = -0.0005 ! ! D2 D(5,1,2,8) -1.1814 -DE/DX = 0.0004 ! ! D3 D(13,1,2,3) -1.3521 -DE/DX = -0.0005 ! ! D4 D(13,1,2,8) 179.3255 -DE/DX = 0.0004 ! ! D5 D(2,1,5,6) 1.0147 -DE/DX = -0.0002 ! ! D6 D(2,1,5,12) -179.6734 -DE/DX = -0.0001 ! ! D7 D(13,1,5,6) -179.5074 -DE/DX = -0.0001 ! ! D8 D(13,1,5,12) -0.1956 -DE/DX = -0.0001 ! ! D9 D(1,2,3,4) 133.2 -DE/DX = 0.0029 ! ! D10 D(8,2,3,4) -47.4988 -DE/DX = 0.002 ! ! D11 D(1,2,8,7) 0.6704 -DE/DX = -0.0004 ! ! D12 D(1,2,8,9) 179.9221 -DE/DX = -0.0004 ! ! D13 D(3,2,8,7) -178.6109 -DE/DX = 0.0005 ! ! D14 D(3,2,8,9) 0.6408 -DE/DX = 0.0006 ! ! D15 D(2,3,4,14) -169.5684 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -50.537 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 71.9155 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) -0.3347 -DE/DX = -0.0001 ! ! D19 D(1,5,6,11) 179.5718 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) -179.6423 -DE/DX = -0.0001 ! ! D21 D(12,5,6,11) 0.2642 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.1799 -DE/DX = 0.0001 ! ! D23 D(5,6,7,10) -179.9116 -DE/DX = 0.0001 ! ! D24 D(11,6,7,8) 179.9135 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.1819 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) 0.0108 -DE/DX = 0.0002 ! ! D27 D(6,7,8,9) -179.2419 -DE/DX = 0.0001 ! ! D28 D(10,7,8,2) 179.7444 -DE/DX = 0.0001 ! ! D29 D(10,7,8,9) 0.4917 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01615208 RMS(Int)= 0.00480486 Iteration 2 RMS(Cart)= 0.00018835 RMS(Int)= 0.00480268 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00480268 Iteration 1 RMS(Cart)= 0.00659625 RMS(Int)= 0.00196421 Iteration 2 RMS(Cart)= 0.00269631 RMS(Int)= 0.00218871 Iteration 3 RMS(Cart)= 0.00110237 RMS(Int)= 0.00238938 Iteration 4 RMS(Cart)= 0.00045076 RMS(Int)= 0.00248489 Iteration 5 RMS(Cart)= 0.00018432 RMS(Int)= 0.00252589 Iteration 6 RMS(Cart)= 0.00007538 RMS(Int)= 0.00254296 Iteration 7 RMS(Cart)= 0.00003082 RMS(Int)= 0.00254999 Iteration 8 RMS(Cart)= 0.00001261 RMS(Int)= 0.00255287 Iteration 9 RMS(Cart)= 0.00000515 RMS(Int)= 0.00255405 Iteration 10 RMS(Cart)= 0.00000211 RMS(Int)= 0.00255453 Iteration 11 RMS(Cart)= 0.00000086 RMS(Int)= 0.00255473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.183074 -0.744108 -0.393072 2 6 0 0.181892 -0.398760 0.912658 3 8 0 1.459149 -0.716691 1.310316 4 6 0 2.168557 0.272823 2.046737 5 6 0 -1.479175 -0.495125 -0.841269 6 6 0 -2.413915 0.113510 0.000007 7 6 0 -2.042228 0.462962 1.299027 8 6 0 -0.749922 0.208478 1.762151 9 1 0 -0.473914 0.470351 2.778886 10 1 0 -2.762735 0.933120 1.963450 11 1 0 -3.421644 0.312530 -0.353417 12 1 0 -1.756189 -0.768997 -1.856044 13 1 0 0.559064 -1.210615 -1.033585 14 1 0 3.202339 -0.075682 2.105128 15 1 0 2.136955 1.244710 1.537420 16 1 0 1.781083 0.391495 3.067386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399070 0.000000 3 O 2.366259 1.374990 0.000000 4 C 3.537936 2.384114 1.422925 0.000000 5 C 1.393826 2.417580 3.648583 4.715536 0.000000 6 C 2.422121 2.798851 4.172142 5.021308 1.397111 7 C 2.788669 2.416310 3.694773 4.280880 2.411603 8 C 2.423577 1.399519 2.437229 2.933027 2.793683 9 H 3.408932 2.160612 2.702313 2.749129 3.879203 10 H 3.875686 3.398367 4.579603 4.976000 3.399097 11 H 3.406815 3.885145 5.258273 6.083803 2.159511 12 H 2.148394 3.399845 4.512978 5.632115 1.086973 13 H 1.085658 2.142249 2.558904 3.778815 2.168716 14 H 4.260143 3.263352 2.020230 1.092507 5.547411 15 H 3.614517 2.629371 2.087604 1.097709 4.664932 16 H 4.137907 2.797278 2.102144 1.098154 5.166523 6 7 8 9 10 6 C 0.000000 7 C 1.395608 0.000000 8 C 2.425499 1.396174 0.000000 9 H 3.407801 2.156304 1.085591 0.000000 10 H 2.156049 1.087031 2.148731 2.473418 0.000000 11 H 1.086294 2.157774 3.409480 4.304107 2.487401 12 H 2.157857 3.399120 3.880640 4.966165 4.301031 13 H 3.414706 3.874101 3.397560 4.292741 4.961065 14 H 6.000803 5.333425 3.977279 3.777160 6.051435 15 H 4.934944 4.258348 3.075441 2.992910 4.928038 16 H 5.204238 4.213063 2.853614 2.274744 4.707262 11 12 13 14 15 11 H 0.000000 12 H 2.490247 0.000000 13 H 4.316090 2.496369 0.000000 14 H 7.076178 6.384244 4.257523 0.000000 15 H 5.944934 5.543211 3.889528 1.789069 0.000000 16 H 6.227077 6.172454 4.569250 1.778810 1.787573 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9386630 1.5508376 1.2203326 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8698241146 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.76D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.001838 0.006715 -0.013419 Rot= 0.999999 0.000369 -0.000832 -0.000554 Ang= 0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.768002742 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000282097 -0.001492184 0.000361839 2 6 0.000117502 0.000353883 0.001028073 3 8 0.000618800 0.001331813 -0.002969432 4 6 -0.000597986 -0.000876336 0.001725624 5 6 0.000262602 0.000089210 0.000073972 6 6 -0.000179657 -0.000000183 0.000118320 7 6 0.000012371 0.000023631 -0.000126177 8 6 0.000105556 0.000636234 -0.000118369 9 1 -0.000163126 0.000085580 -0.000114214 10 1 0.000012594 -0.000004155 0.000013869 11 1 0.000011312 0.000022398 -0.000001301 12 1 0.000033304 -0.000005531 0.000019434 13 1 0.000007015 0.000009607 -0.000019562 14 1 -0.000042382 -0.000015329 -0.000019365 15 1 -0.000034309 -0.000049490 0.000074351 16 1 0.000118501 -0.000109149 -0.000047063 ------------------------------------------------------------------- Cartesian Forces: Max 0.002969432 RMS 0.000635341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002731805 RMS 0.000487502 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 39 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00341 0.01714 0.02019 0.02110 0.02159 Eigenvalues --- 0.02242 0.02354 0.02456 0.02765 0.02874 Eigenvalues --- 0.10076 0.10229 0.12380 0.12848 0.15260 Eigenvalues --- 0.15680 0.15952 0.16428 0.19097 0.19959 Eigenvalues --- 0.20597 0.21691 0.22160 0.25142 0.26762 Eigenvalues --- 0.32615 0.33721 0.34260 0.34674 0.35159 Eigenvalues --- 0.35181 0.35282 0.35440 0.35579 0.38831 Eigenvalues --- 0.41255 0.42569 0.45712 0.47797 0.48427 Eigenvalues --- 0.498061000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.74805002D-05 EMin= 3.41123835D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02228027 RMS(Int)= 0.00053331 Iteration 2 RMS(Cart)= 0.00055620 RMS(Int)= 0.00002784 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00002784 Iteration 1 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64386 -0.00005 0.00000 0.00059 0.00060 2.64446 R2 2.63395 -0.00017 0.00000 -0.00083 -0.00083 2.63312 R3 2.05160 0.00001 0.00000 -0.00002 -0.00002 2.05157 R4 2.59835 -0.00037 0.00000 -0.00206 -0.00206 2.59629 R5 2.64471 0.00022 0.00000 0.00005 0.00006 2.64477 R6 2.68894 -0.00010 0.00000 -0.00090 -0.00090 2.68803 R7 2.06454 -0.00004 0.00000 0.00003 0.00003 2.06456 R8 2.07437 -0.00007 0.00000 -0.00053 -0.00053 2.07384 R9 2.07521 -0.00010 0.00000 0.00013 0.00013 2.07534 R10 2.64016 0.00010 0.00000 0.00058 0.00057 2.64073 R11 2.05408 -0.00003 0.00000 -0.00004 -0.00004 2.05404 R12 2.63732 -0.00009 0.00000 -0.00055 -0.00056 2.63676 R13 2.05280 -0.00001 0.00000 -0.00006 -0.00006 2.05274 R14 2.63839 0.00002 0.00000 0.00044 0.00044 2.63883 R15 2.05419 0.00000 0.00000 0.00000 0.00000 2.05420 R16 2.05147 -0.00013 0.00000 -0.00028 -0.00028 2.05119 A1 2.09276 -0.00003 0.00000 -0.00021 -0.00020 2.09257 A2 2.06958 0.00002 0.00000 -0.00002 -0.00003 2.06956 A3 2.12081 0.00001 0.00000 0.00022 0.00022 2.12103 A4 2.04335 -0.00092 0.00000 -0.00350 -0.00362 2.03972 A5 2.09429 0.00001 0.00000 0.00018 0.00010 2.09439 A6 2.14512 0.00090 0.00000 0.00408 0.00395 2.14907 A7 2.03980 0.00095 0.00000 0.00344 0.00344 2.04325 A8 1.85208 -0.00007 0.00000 -0.00017 -0.00017 1.85190 A9 1.94037 0.00006 0.00000 0.00040 0.00040 1.94077 A10 1.96086 -0.00001 0.00000 -0.00106 -0.00106 1.95980 A11 1.91184 0.00003 0.00000 0.00078 0.00078 1.91262 A12 1.89513 -0.00005 0.00000 -0.00063 -0.00063 1.89450 A13 1.90223 0.00003 0.00000 0.00067 0.00067 1.90290 A14 2.10172 0.00011 0.00000 0.00035 0.00034 2.10207 A15 2.08538 -0.00009 0.00000 -0.00047 -0.00047 2.08491 A16 2.09603 -0.00002 0.00000 0.00010 0.00010 2.09613 A17 2.08446 -0.00006 0.00000 -0.00038 -0.00039 2.08407 A18 2.09968 0.00003 0.00000 0.00024 0.00024 2.09992 A19 2.09904 0.00003 0.00000 0.00014 0.00015 2.09919 A20 2.10555 0.00004 0.00000 0.00052 0.00051 2.10606 A21 2.09520 0.00000 0.00000 0.00016 0.00016 2.09536 A22 2.08242 -0.00004 0.00000 -0.00066 -0.00066 2.08176 A23 2.08750 -0.00006 0.00000 -0.00053 -0.00051 2.08699 A24 2.09888 0.00020 0.00000 0.00159 0.00159 2.10046 A25 2.09674 -0.00014 0.00000 -0.00106 -0.00107 2.09567 D1 3.09943 -0.00009 0.00000 0.01451 0.01445 3.11388 D2 -0.01158 0.00016 0.00000 -0.01274 -0.01273 -0.02432 D3 -0.03463 -0.00015 0.00000 0.01586 0.01581 -0.01882 D4 3.13754 0.00011 0.00000 -0.01139 -0.01137 3.12617 D5 0.01419 -0.00008 0.00000 0.00488 0.00487 0.01906 D6 -3.13835 -0.00005 0.00000 0.00268 0.00268 -3.13567 D7 -3.13517 -0.00003 0.00000 0.00349 0.00347 -3.13170 D8 -0.00451 0.00001 0.00000 0.00129 0.00128 -0.00323 D9 2.38761 0.00273 0.00000 0.00000 0.00000 2.38761 D10 -0.78553 0.00245 0.00000 0.02803 0.02804 -0.75749 D11 0.00259 -0.00016 0.00000 0.01301 0.01302 0.01560 D12 3.13226 -0.00009 0.00000 0.01339 0.01341 -3.13751 D13 -3.10657 0.00015 0.00000 -0.01575 -0.01580 -3.12237 D14 0.02310 0.00021 0.00000 -0.01537 -0.01541 0.00769 D15 -2.95914 0.00007 0.00000 0.03967 0.03967 -2.91947 D16 -0.88165 0.00010 0.00000 0.04072 0.04072 -0.84093 D17 1.25551 0.00018 0.00000 0.04112 0.04112 1.29663 D18 -0.00770 0.00000 0.00000 0.00264 0.00264 -0.00506 D19 3.13464 0.00000 0.00000 -0.00089 -0.00088 3.13376 D20 -3.13829 -0.00004 0.00000 0.00486 0.00485 -3.13344 D21 0.00405 -0.00003 0.00000 0.00133 0.00133 0.00538 D22 -0.00138 0.00000 0.00000 -0.00233 -0.00232 -0.00370 D23 -3.13704 0.00002 0.00000 -0.00487 -0.00487 3.14127 D24 3.13946 0.00000 0.00000 0.00119 0.00120 3.14066 D25 0.00380 0.00002 0.00000 -0.00134 -0.00135 0.00245 D26 0.00390 0.00008 0.00000 -0.00549 -0.00550 -0.00159 D27 -3.12579 0.00001 0.00000 -0.00589 -0.00591 -3.13169 D28 3.13961 0.00006 0.00000 -0.00297 -0.00297 3.13664 D29 0.00992 -0.00001 0.00000 -0.00337 -0.00338 0.00654 Item Value Threshold Converged? Maximum Force 0.000951 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.089332 0.001800 NO RMS Displacement 0.022315 0.001200 NO Predicted change in Energy=-3.904447D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.183460 -0.751847 -0.389494 2 6 0 0.178647 -0.409760 0.918229 3 8 0 1.459673 -0.717015 1.308315 4 6 0 2.165504 0.271367 2.048757 5 6 0 -1.477446 -0.499283 -0.840423 6 6 0 -2.411921 0.114998 -0.002460 7 6 0 -2.040269 0.469094 1.294994 8 6 0 -0.749535 0.211588 1.761523 9 1 0 -0.473525 0.482795 2.775649 10 1 0 -2.758673 0.947711 1.955648 11 1 0 -3.417995 0.317541 -0.358491 12 1 0 -1.752637 -0.772963 -1.855722 13 1 0 0.559136 -1.219774 -1.028417 14 1 0 3.209802 -0.049292 2.063558 15 1 0 2.089683 1.255675 1.569441 16 1 0 1.809258 0.349164 3.084675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399387 0.000000 3 O 2.362976 1.373899 0.000000 4 C 3.536901 2.385294 1.422446 0.000000 5 C 1.393386 2.417336 3.645703 4.712998 0.000000 6 C 2.422242 2.798943 4.171285 5.018443 1.397415 7 C 2.788536 2.416180 3.695487 4.277357 2.411334 8 C 2.423948 1.399551 2.438914 2.929767 2.793800 9 H 3.409781 2.161479 2.707372 2.745459 3.879215 10 H 3.875553 3.398061 4.580916 4.971281 3.399021 11 H 3.406871 3.885205 5.257394 6.080497 2.159906 12 H 2.147693 3.399497 4.509234 5.629157 1.086951 13 H 1.085646 2.142504 2.554222 3.777952 2.168436 14 H 4.245619 3.260309 2.019703 1.092520 5.532260 15 H 3.610367 2.617213 2.087248 1.097430 4.648842 16 H 4.153673 2.815732 2.101048 1.098221 5.189286 6 7 8 9 10 6 C 0.000000 7 C 1.395312 0.000000 8 C 2.425798 1.396407 0.000000 9 H 3.407425 2.155740 1.085443 0.000000 10 H 2.155884 1.087034 2.148533 2.471933 0.000000 11 H 1.086263 2.157571 3.409746 4.303493 2.487380 12 H 2.158173 3.398889 3.880724 4.966151 4.301089 13 H 3.414877 3.873941 3.397820 4.293722 4.960896 14 H 5.991594 5.331291 3.979402 3.789075 6.052137 15 H 4.902699 4.213138 3.031199 2.936378 4.873454 16 H 5.234844 4.246905 2.883935 2.307478 4.743307 11 12 13 14 15 11 H 0.000000 12 H 2.490847 0.000000 13 H 4.316215 2.495670 0.000000 14 H 7.066017 6.364767 4.237496 0.000000 15 H 5.910291 5.532678 3.901190 1.789346 0.000000 16 H 6.259439 6.193044 4.576232 1.778474 1.787830 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9346711 1.5526131 1.2210610 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9293283794 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.77D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.001070 -0.006063 0.000074 Rot= 0.999999 0.001003 0.000235 0.000635 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.768041884 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000842619 -0.002220571 0.000727745 2 6 0.000852932 0.002765627 -0.000142167 3 8 0.000721368 0.000415089 -0.002661591 4 6 -0.000727324 -0.001002995 0.002068577 5 6 0.000043847 -0.000004118 -0.000022237 6 6 -0.000057606 0.000004845 0.000034137 7 6 -0.000023531 0.000004087 -0.000040553 8 6 0.000036048 -0.000047742 0.000013831 9 1 0.000049395 -0.000026383 0.000011266 10 1 -0.000001164 0.000007054 -0.000003989 11 1 0.000000506 0.000003101 -0.000012081 12 1 -0.000024485 0.000018893 -0.000008648 13 1 0.000007911 0.000011551 0.000014088 14 1 0.000015938 0.000030603 -0.000001205 15 1 -0.000009085 0.000035211 0.000019784 16 1 -0.000042131 0.000005749 0.000003044 ------------------------------------------------------------------- Cartesian Forces: Max 0.002765627 RMS 0.000766217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003445148 RMS 0.000536501 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 39 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.91D-05 DEPred=-3.90D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 8.69D-02 DXNew= 6.1328D-01 2.6061D-01 Trust test= 1.00D+00 RLast= 8.69D-02 DXMaxT set to 3.65D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00338 0.01714 0.02023 0.02110 0.02162 Eigenvalues --- 0.02245 0.02375 0.02442 0.02764 0.02869 Eigenvalues --- 0.10075 0.10257 0.12389 0.12847 0.15315 Eigenvalues --- 0.15684 0.15952 0.16439 0.19090 0.19967 Eigenvalues --- 0.20615 0.21718 0.22145 0.25146 0.26757 Eigenvalues --- 0.32703 0.33719 0.34266 0.34676 0.35160 Eigenvalues --- 0.35181 0.35284 0.35447 0.35600 0.38808 Eigenvalues --- 0.41241 0.42605 0.45720 0.47830 0.48462 Eigenvalues --- 0.498031000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.32646127D-07 EMin= 3.38354777D-03 Quartic linear search produced a step of -0.00217. Iteration 1 RMS(Cart)= 0.00070625 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64446 0.00007 0.00000 0.00019 0.00019 2.64464 R2 2.63312 0.00001 0.00000 -0.00002 -0.00002 2.63310 R3 2.05157 -0.00001 0.00000 -0.00001 -0.00001 2.05156 R4 2.59629 -0.00009 0.00000 -0.00030 -0.00030 2.59599 R5 2.64477 -0.00005 0.00000 -0.00011 -0.00011 2.64466 R6 2.68803 0.00007 0.00000 0.00018 0.00018 2.68822 R7 2.06456 0.00000 0.00000 -0.00001 -0.00001 2.06455 R8 2.07384 0.00003 0.00000 0.00007 0.00007 2.07391 R9 2.07534 0.00002 0.00000 0.00006 0.00006 2.07540 R10 2.64073 0.00003 0.00000 0.00010 0.00010 2.64083 R11 2.05404 0.00001 0.00000 0.00003 0.00003 2.05407 R12 2.63676 0.00000 0.00000 -0.00001 -0.00001 2.63675 R13 2.05274 0.00000 0.00000 0.00001 0.00001 2.05275 R14 2.63883 0.00007 0.00000 0.00015 0.00015 2.63897 R15 2.05420 0.00000 0.00000 0.00000 0.00000 2.05420 R16 2.05119 0.00002 0.00000 0.00005 0.00005 2.05124 A1 2.09257 0.00002 0.00000 0.00005 0.00005 2.09262 A2 2.06956 -0.00003 0.00000 -0.00013 -0.00013 2.06942 A3 2.12103 0.00001 0.00000 0.00008 0.00008 2.12111 A4 2.03972 0.00009 0.00001 0.00037 0.00038 2.04010 A5 2.09439 -0.00002 0.00000 -0.00008 -0.00008 2.09431 A6 2.14907 -0.00007 -0.00001 -0.00029 -0.00030 2.14876 A7 2.04325 0.00007 -0.00001 0.00026 0.00026 2.04350 A8 1.85190 0.00007 0.00000 0.00035 0.00035 1.85225 A9 1.94077 0.00002 0.00000 0.00008 0.00008 1.94085 A10 1.95980 -0.00005 0.00000 -0.00031 -0.00031 1.95949 A11 1.91262 -0.00002 0.00000 -0.00002 -0.00002 1.91260 A12 1.89450 0.00002 0.00000 0.00026 0.00027 1.89476 A13 1.90290 -0.00003 0.00000 -0.00033 -0.00033 1.90257 A14 2.10207 0.00000 0.00000 0.00002 0.00002 2.10208 A15 2.08491 0.00002 0.00000 0.00014 0.00014 2.08506 A16 2.09613 -0.00002 0.00000 -0.00016 -0.00016 2.09597 A17 2.08407 -0.00002 0.00000 -0.00007 -0.00007 2.08401 A18 2.09992 -0.00001 0.00000 -0.00006 -0.00006 2.09986 A19 2.09919 0.00002 0.00000 0.00012 0.00012 2.09931 A20 2.10606 0.00002 0.00000 0.00004 0.00004 2.10610 A21 2.09536 -0.00002 0.00000 -0.00007 -0.00007 2.09529 A22 2.08176 0.00000 0.00000 0.00003 0.00003 2.08179 A23 2.08699 0.00001 0.00000 0.00004 0.00004 2.08703 A24 2.10046 -0.00005 0.00000 -0.00038 -0.00038 2.10008 A25 2.09567 0.00005 0.00000 0.00034 0.00034 2.09602 D1 3.11388 -0.00053 -0.00003 0.00035 0.00032 3.11420 D2 -0.02432 0.00050 0.00003 0.00026 0.00029 -0.02403 D3 -0.01882 -0.00060 -0.00003 0.00018 0.00014 -0.01867 D4 3.12617 0.00043 0.00002 0.00008 0.00011 3.12628 D5 0.01906 -0.00020 -0.00001 -0.00008 -0.00009 0.01897 D6 -3.13567 -0.00014 -0.00001 -0.00019 -0.00020 -3.13586 D7 -3.13170 -0.00012 -0.00001 0.00010 0.00009 -3.13160 D8 -0.00323 -0.00006 0.00000 -0.00001 -0.00001 -0.00325 D9 2.38761 0.00345 0.00000 0.00000 0.00000 2.38761 D10 -0.75749 0.00238 -0.00006 0.00010 0.00004 -0.75746 D11 0.01560 -0.00051 -0.00003 -0.00043 -0.00046 0.01514 D12 -3.13751 -0.00044 -0.00003 -0.00004 -0.00007 -3.13758 D13 -3.12237 0.00058 0.00003 -0.00053 -0.00050 -3.12287 D14 0.00769 0.00065 0.00003 -0.00014 -0.00011 0.00759 D15 -2.91947 0.00001 -0.00009 0.00168 0.00159 -2.91788 D16 -0.84093 0.00003 -0.00009 0.00191 0.00182 -0.83911 D17 1.29663 -0.00003 -0.00009 0.00131 0.00122 1.29785 D18 -0.00506 -0.00010 -0.00001 0.00008 0.00007 -0.00499 D19 3.13376 0.00002 0.00000 -0.00023 -0.00023 3.13353 D20 -3.13344 -0.00016 -0.00001 0.00019 0.00018 -3.13326 D21 0.00538 -0.00003 0.00000 -0.00012 -0.00013 0.00525 D22 -0.00370 0.00009 0.00001 -0.00025 -0.00025 -0.00395 D23 3.14127 0.00016 0.00001 -0.00037 -0.00036 3.14091 D24 3.14066 -0.00003 0.00000 0.00006 0.00005 3.14072 D25 0.00245 0.00003 0.00000 -0.00006 -0.00006 0.00240 D26 -0.00159 0.00021 0.00001 0.00043 0.00044 -0.00115 D27 -3.13169 0.00015 0.00001 0.00004 0.00006 -3.13163 D28 3.13664 0.00015 0.00001 0.00055 0.00055 3.13720 D29 0.00654 0.00008 0.00001 0.00016 0.00017 0.00671 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002719 0.001800 NO RMS Displacement 0.000706 0.001200 YES Predicted change in Energy=-1.713082D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.183613 -0.752285 -0.389556 2 6 0 0.178718 -0.410076 0.918178 3 8 0 1.459574 -0.717023 1.308506 4 6 0 2.165456 0.271452 2.048963 5 6 0 -1.477543 -0.499476 -0.840476 6 6 0 -2.411916 0.115098 -0.002530 7 6 0 -2.040073 0.469266 1.294844 8 6 0 -0.749374 0.211303 1.761453 9 1 0 -0.472922 0.482414 2.775513 10 1 0 -2.758275 0.948396 1.955348 11 1 0 -3.417874 0.317997 -0.358699 12 1 0 -1.752933 -0.773034 -1.855771 13 1 0 0.558950 -1.220341 -1.028413 14 1 0 3.210099 -0.048106 2.062675 15 1 0 2.088244 1.256148 1.570582 16 1 0 1.809725 0.348268 3.085164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399485 0.000000 3 O 2.363202 1.373741 0.000000 4 C 3.537306 2.385431 1.422543 0.000000 5 C 1.393376 2.417449 3.645834 4.713240 0.000000 6 C 2.422287 2.799088 4.171292 5.018505 1.397465 7 C 2.788518 2.416227 3.695267 4.277183 2.411326 8 C 2.423929 1.399493 2.438525 2.929593 2.793828 9 H 3.409669 2.161219 2.706529 2.744707 3.879272 10 H 3.875535 3.398102 4.580642 4.970929 3.399006 11 H 3.406890 3.885354 5.257408 6.080507 2.159921 12 H 2.147785 3.399677 4.509544 5.629535 1.086967 13 H 1.085640 2.142504 2.554534 3.778432 2.168472 14 H 4.245773 3.260393 2.020039 1.092513 5.532270 15 H 3.610718 2.616911 2.087418 1.097468 4.648683 16 H 4.154310 2.816220 2.100944 1.098252 5.189938 6 7 8 9 10 6 C 0.000000 7 C 1.395307 0.000000 8 C 2.425889 1.396485 0.000000 9 H 3.407659 2.156041 1.085469 0.000000 10 H 2.155837 1.087035 2.148623 2.472377 0.000000 11 H 1.086267 2.157643 3.409885 4.303842 2.487426 12 H 2.158134 3.398843 3.880768 4.966223 4.301007 13 H 3.414949 3.873914 3.397745 4.293482 4.960870 14 H 5.991557 5.331185 3.979379 3.788698 6.051943 15 H 4.901848 4.211676 3.029886 2.934296 4.871499 16 H 5.235501 4.247449 2.884434 2.307456 4.743760 11 12 13 14 15 11 H 0.000000 12 H 2.490704 0.000000 13 H 4.316263 2.495878 0.000000 14 H 7.065911 6.364858 4.237635 0.000000 15 H 5.909280 5.532822 3.902117 1.789355 0.000000 16 H 6.260103 6.193762 4.576733 1.778663 1.787673 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9346431 1.5525732 1.2210499 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9271556604 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.77D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000042 -0.000262 -0.000003 Rot= 1.000000 0.000032 0.000011 0.000018 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.768042061 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000780097 -0.002210962 0.000775829 2 6 0.000739559 0.002786271 -0.000180381 3 8 0.000894537 0.000380312 -0.002691325 4 6 -0.000848058 -0.000959584 0.002077476 5 6 0.000015276 0.000002153 -0.000003699 6 6 -0.000000874 0.000008345 0.000021346 7 6 -0.000001404 -0.000003691 -0.000000702 8 6 -0.000017494 0.000002986 -0.000001197 9 1 0.000002742 -0.000013218 0.000000916 10 1 -0.000001238 -0.000005654 0.000006358 11 1 0.000002177 0.000002596 0.000000170 12 1 -0.000005118 0.000009457 0.000000203 13 1 0.000004577 0.000008957 -0.000001161 14 1 0.000000061 -0.000002717 -0.000004156 15 1 -0.000003804 0.000001416 0.000002178 16 1 -0.000000842 -0.000006666 -0.000001855 ------------------------------------------------------------------- Cartesian Forces: Max 0.002786271 RMS 0.000771731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003446636 RMS 0.000535853 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 39 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.77D-07 DEPred=-1.71D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 3.20D-03 DXMaxT set to 3.65D-01 ITU= 0 1 0 Eigenvalues --- 0.00333 0.01715 0.02013 0.02108 0.02161 Eigenvalues --- 0.02244 0.02364 0.02497 0.02763 0.02878 Eigenvalues --- 0.09903 0.10165 0.12384 0.12844 0.14936 Eigenvalues --- 0.15597 0.15950 0.16486 0.19184 0.19929 Eigenvalues --- 0.20551 0.21724 0.22186 0.24230 0.27244 Eigenvalues --- 0.32757 0.33726 0.34287 0.34697 0.35166 Eigenvalues --- 0.35182 0.35303 0.35455 0.35682 0.38639 Eigenvalues --- 0.41490 0.42743 0.45722 0.47969 0.49382 Eigenvalues --- 0.500361000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.38987464D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03725 -0.03725 Iteration 1 RMS(Cart)= 0.00009071 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64464 0.00000 0.00001 0.00001 0.00001 2.64466 R2 2.63310 -0.00001 0.00000 -0.00003 -0.00003 2.63307 R3 2.05156 0.00000 0.00000 0.00000 0.00000 2.05156 R4 2.59599 -0.00001 -0.00001 -0.00003 -0.00004 2.59596 R5 2.64466 0.00001 0.00000 0.00002 0.00001 2.64467 R6 2.68822 -0.00001 0.00001 -0.00003 -0.00002 2.68820 R7 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R8 2.07391 0.00000 0.00000 0.00001 0.00001 2.07392 R9 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 R10 2.64083 0.00001 0.00000 0.00003 0.00003 2.64086 R11 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R12 2.63675 -0.00001 0.00000 -0.00003 -0.00003 2.63672 R13 2.05275 0.00000 0.00000 -0.00001 -0.00001 2.05274 R14 2.63897 -0.00001 0.00001 -0.00002 -0.00001 2.63897 R15 2.05420 0.00000 0.00000 0.00000 0.00000 2.05420 R16 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 A1 2.09262 0.00000 0.00000 -0.00003 -0.00003 2.09259 A2 2.06942 -0.00001 -0.00001 -0.00003 -0.00003 2.06939 A3 2.12111 0.00001 0.00000 0.00006 0.00006 2.12117 A4 2.04010 -0.00001 0.00001 -0.00003 -0.00001 2.04009 A5 2.09431 0.00000 0.00000 0.00001 0.00001 2.09432 A6 2.14876 0.00001 -0.00001 0.00001 0.00000 2.14877 A7 2.04350 0.00002 0.00001 0.00008 0.00008 2.04359 A8 1.85225 0.00000 0.00001 0.00000 0.00001 1.85226 A9 1.94085 0.00000 0.00000 -0.00002 -0.00002 1.94083 A10 1.95949 0.00000 -0.00001 -0.00001 -0.00002 1.95947 A11 1.91260 0.00000 0.00000 0.00002 0.00002 1.91262 A12 1.89476 0.00000 0.00001 0.00003 0.00004 1.89481 A13 1.90257 0.00000 -0.00001 -0.00001 -0.00003 1.90254 A14 2.10208 0.00000 0.00000 0.00001 0.00001 2.10209 A15 2.08506 0.00000 0.00001 0.00002 0.00003 2.08508 A16 2.09597 0.00000 -0.00001 -0.00003 -0.00003 2.09593 A17 2.08401 0.00001 0.00000 0.00003 0.00002 2.08403 A18 2.09986 -0.00001 0.00000 -0.00004 -0.00004 2.09982 A19 2.09931 0.00000 0.00000 0.00001 0.00002 2.09933 A20 2.10610 -0.00001 0.00000 -0.00003 -0.00003 2.10607 A21 2.09529 0.00000 0.00000 0.00002 0.00002 2.09531 A22 2.08179 0.00000 0.00000 0.00001 0.00001 2.08180 A23 2.08703 0.00001 0.00000 0.00002 0.00002 2.08705 A24 2.10008 -0.00001 -0.00001 -0.00003 -0.00005 2.10003 A25 2.09602 0.00000 0.00001 0.00002 0.00003 2.09605 D1 3.11420 -0.00053 0.00001 -0.00008 -0.00007 3.11413 D2 -0.02403 0.00050 0.00001 0.00002 0.00003 -0.02400 D3 -0.01867 -0.00061 0.00001 -0.00007 -0.00006 -0.01874 D4 3.12628 0.00042 0.00000 0.00004 0.00004 3.12632 D5 0.01897 -0.00019 0.00000 0.00001 0.00000 0.01897 D6 -3.13586 -0.00013 -0.00001 0.00006 0.00005 -3.13581 D7 -3.13160 -0.00012 0.00000 -0.00001 0.00000 -3.13161 D8 -0.00325 -0.00006 0.00000 0.00005 0.00005 -0.00320 D9 2.38761 0.00345 0.00000 0.00000 0.00000 2.38761 D10 -0.75746 0.00238 0.00000 -0.00010 -0.00010 -0.75756 D11 0.01514 -0.00050 -0.00002 -0.00003 -0.00005 0.01510 D12 -3.13758 -0.00044 0.00000 -0.00012 -0.00012 -3.13771 D13 -3.12287 0.00060 -0.00002 0.00008 0.00006 -3.12281 D14 0.00759 0.00065 0.00000 -0.00001 -0.00001 0.00757 D15 -2.91788 0.00000 0.00006 0.00017 0.00022 -2.91765 D16 -0.83911 0.00000 0.00007 0.00018 0.00025 -0.83886 D17 1.29785 0.00000 0.00005 0.00013 0.00018 1.29803 D18 -0.00499 -0.00010 0.00000 -0.00003 -0.00003 -0.00502 D19 3.13353 0.00003 -0.00001 -0.00001 -0.00002 3.13351 D20 -3.13326 -0.00016 0.00001 -0.00008 -0.00008 -3.13334 D21 0.00525 -0.00003 0.00000 -0.00006 -0.00007 0.00519 D22 -0.00395 0.00010 -0.00001 0.00002 0.00001 -0.00394 D23 3.14091 0.00017 -0.00001 0.00006 0.00005 3.14096 D24 3.14072 -0.00004 0.00000 0.00000 0.00000 3.14072 D25 0.00240 0.00004 0.00000 0.00004 0.00004 0.00244 D26 -0.00115 0.00020 0.00002 0.00001 0.00002 -0.00113 D27 -3.13163 0.00015 0.00000 0.00010 0.00010 -3.13153 D28 3.13720 0.00013 0.00002 -0.00003 -0.00001 3.13718 D29 0.00671 0.00007 0.00001 0.00006 0.00006 0.00678 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000351 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-9.836225D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3995 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3934 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0856 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3737 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3995 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4225 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0925 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0975 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0983 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3975 -DE/DX = 0.0 ! ! R11 R(5,12) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3953 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0863 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3965 -DE/DX = 0.0 ! ! R15 R(7,10) 1.087 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0855 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.8982 -DE/DX = 0.0 ! ! A2 A(2,1,13) 118.5691 -DE/DX = 0.0 ! ! A3 A(5,1,13) 121.5308 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.8893 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9953 -DE/DX = 0.0 ! ! A6 A(3,2,8) 123.1151 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.084 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.1263 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.2023 -DE/DX = 0.0 ! ! A10 A(3,4,16) 112.2707 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.5838 -DE/DX = 0.0 ! ! A12 A(14,4,16) 108.562 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.0093 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.4406 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.4649 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0901 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.4048 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.3132 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.2817 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.6705 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0515 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.2777 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.5782 -DE/DX = 0.0 ! ! A24 A(2,8,9) 120.3257 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.093 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 178.4307 -DE/DX = -0.0005 ! ! D2 D(5,1,2,8) -1.3768 -DE/DX = 0.0005 ! ! D3 D(13,1,2,3) -1.0699 -DE/DX = -0.0006 ! ! D4 D(13,1,2,8) 179.1226 -DE/DX = 0.0004 ! ! D5 D(2,1,5,6) 1.0868 -DE/DX = -0.0002 ! ! D6 D(2,1,5,12) -179.6716 -DE/DX = -0.0001 ! ! D7 D(13,1,5,6) -179.4277 -DE/DX = -0.0001 ! ! D8 D(13,1,5,12) -0.1862 -DE/DX = -0.0001 ! ! D9 D(1,2,3,4) 136.8 -DE/DX = 0.0034 ! ! D10 D(8,2,3,4) -43.3991 -DE/DX = 0.0024 ! ! D11 D(1,2,8,7) 0.8676 -DE/DX = -0.0005 ! ! D12 D(1,2,8,9) -179.7703 -DE/DX = -0.0004 ! ! D13 D(3,2,8,7) -178.9274 -DE/DX = 0.0006 ! ! D14 D(3,2,8,9) 0.4346 -DE/DX = 0.0007 ! ! D15 D(2,3,4,14) -167.1821 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -48.0774 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 74.3615 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) -0.286 -DE/DX = -0.0001 ! ! D19 D(1,5,6,11) 179.5378 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) -179.5228 -DE/DX = -0.0002 ! ! D21 D(12,5,6,11) 0.301 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.2263 -DE/DX = 0.0001 ! ! D23 D(5,6,7,10) 179.9611 -DE/DX = 0.0002 ! ! D24 D(11,6,7,8) 179.9498 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.1372 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) -0.0659 -DE/DX = 0.0002 ! ! D27 D(6,7,8,9) -179.4295 -DE/DX = 0.0001 ! ! D28 D(10,7,8,2) 179.7481 -DE/DX = 0.0001 ! ! D29 D(10,7,8,9) 0.3845 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01609655 RMS(Int)= 0.00480458 Iteration 2 RMS(Cart)= 0.00019074 RMS(Int)= 0.00480239 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00480239 Iteration 1 RMS(Cart)= 0.00657248 RMS(Int)= 0.00196384 Iteration 2 RMS(Cart)= 0.00268627 RMS(Int)= 0.00218830 Iteration 3 RMS(Cart)= 0.00109814 RMS(Int)= 0.00238890 Iteration 4 RMS(Cart)= 0.00044898 RMS(Int)= 0.00248437 Iteration 5 RMS(Cart)= 0.00018358 RMS(Int)= 0.00252534 Iteration 6 RMS(Cart)= 0.00007506 RMS(Int)= 0.00254240 Iteration 7 RMS(Cart)= 0.00003069 RMS(Int)= 0.00254943 Iteration 8 RMS(Cart)= 0.00001255 RMS(Int)= 0.00255231 Iteration 9 RMS(Cart)= 0.00000513 RMS(Int)= 0.00255349 Iteration 10 RMS(Cart)= 0.00000210 RMS(Int)= 0.00255397 Iteration 11 RMS(Cart)= 0.00000086 RMS(Int)= 0.00255417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.187455 -0.753261 -0.401254 2 6 0 0.188807 -0.390743 0.897110 3 8 0 1.471330 -0.698612 1.281116 4 6 0 2.161985 0.266538 2.065506 5 6 0 -1.487226 -0.511175 -0.841084 6 6 0 -2.415282 0.108970 -0.000273 7 6 0 -2.031809 0.477512 1.289643 8 6 0 -0.735099 0.230305 1.745300 9 1 0 -0.450321 0.510340 2.754623 10 1 0 -2.745854 0.958474 1.953321 11 1 0 -3.426011 0.303000 -0.347779 12 1 0 -1.772565 -0.798509 -1.849815 13 1 0 0.549668 -1.227238 -1.042048 14 1 0 3.210295 -0.041045 2.071219 15 1 0 2.075203 1.269339 1.627952 16 1 0 1.800577 0.296104 3.102245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399550 0.000000 3 O 2.363244 1.373721 0.000000 4 C 3.555948 2.385498 1.422599 0.000000 5 C 1.393362 2.417624 3.645808 4.729676 0.000000 6 C 2.422280 2.799337 4.171319 5.024305 1.397438 7 C 2.788472 2.416420 3.695312 4.270174 2.411238 8 C 2.423842 1.399546 2.438583 2.914952 2.793719 9 H 3.409597 2.161202 2.706572 2.712649 3.879146 10 H 3.875495 3.398265 4.580659 4.957645 3.398928 11 H 3.406874 3.885607 5.257422 6.086951 2.159889 12 H 2.147777 3.399830 4.509496 5.651968 1.086976 13 H 1.085643 2.142493 2.554602 3.806287 2.168426 14 H 4.262052 3.260401 2.020064 1.092518 5.547002 15 H 3.650782 2.616962 2.087532 1.097539 4.685858 16 H 4.162685 2.816413 2.101042 1.098325 5.197229 6 7 8 9 10 6 C 0.000000 7 C 1.395262 0.000000 8 C 2.425852 1.396492 0.000000 9 H 3.407583 2.156004 1.085474 0.000000 10 H 2.155798 1.087039 2.148636 2.472323 0.000000 11 H 1.086270 2.157639 3.409878 4.303792 2.487433 12 H 2.158103 3.398769 3.880675 4.966112 4.300944 13 H 3.414920 3.873884 3.397700 4.293468 4.960850 14 H 5.996725 5.325357 3.968122 3.764463 6.040584 15 H 4.915489 4.196307 2.998527 2.867706 4.842013 16 H 5.237758 4.243303 2.876680 2.287636 4.735905 11 12 13 14 15 11 H 0.000000 12 H 2.490646 0.000000 13 H 4.316210 2.495809 0.000000 14 H 7.071809 6.385699 4.263616 0.000000 15 H 5.924583 5.583562 3.960940 1.789420 0.000000 16 H 6.262583 6.203903 4.589172 1.778760 1.787777 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9504038 1.5528114 1.2176481 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9233020217 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.76D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.001797 0.007443 -0.013160 Rot= 0.999999 0.000363 -0.000830 -0.000610 Ang= 0.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.768393974 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000403012 -0.001773660 0.000485693 2 6 0.000272555 0.000682987 0.000980848 3 8 0.000711652 0.001549255 -0.003191749 4 6 -0.000693883 -0.001133068 0.001906150 5 6 0.000269514 0.000107818 0.000059419 6 6 -0.000169653 0.000005763 0.000135989 7 6 -0.000005835 0.000019386 -0.000152676 8 6 0.000116752 0.000621040 -0.000110937 9 1 -0.000140893 0.000070360 -0.000110492 10 1 0.000011869 -0.000008742 0.000013777 11 1 0.000009490 0.000017556 0.000000377 12 1 0.000030865 -0.000004452 0.000019718 13 1 0.000004019 0.000004971 -0.000020292 14 1 -0.000043182 -0.000013054 -0.000025152 15 1 -0.000011686 -0.000044446 0.000061597 16 1 0.000041431 -0.000101715 -0.000052270 ------------------------------------------------------------------- Cartesian Forces: Max 0.003191749 RMS 0.000709652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003161958 RMS 0.000538526 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 40 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00333 0.01715 0.02013 0.02108 0.02161 Eigenvalues --- 0.02243 0.02363 0.02497 0.02763 0.02878 Eigenvalues --- 0.09903 0.10165 0.12384 0.12844 0.14936 Eigenvalues --- 0.15597 0.15950 0.16485 0.19184 0.19930 Eigenvalues --- 0.20551 0.21714 0.22185 0.24231 0.27242 Eigenvalues --- 0.32756 0.33726 0.34286 0.34697 0.35166 Eigenvalues --- 0.35182 0.35303 0.35455 0.35682 0.38639 Eigenvalues --- 0.41490 0.42743 0.45722 0.47969 0.49384 Eigenvalues --- 0.500361000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.44324571D-05 EMin= 3.33190359D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01793032 RMS(Int)= 0.00034290 Iteration 2 RMS(Cart)= 0.00035836 RMS(Int)= 0.00002456 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00002456 Iteration 1 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64477 -0.00003 0.00000 0.00075 0.00076 2.64553 R2 2.63307 -0.00017 0.00000 -0.00086 -0.00086 2.63222 R3 2.05157 0.00001 0.00000 -0.00002 -0.00002 2.05154 R4 2.59596 -0.00042 0.00000 -0.00225 -0.00225 2.59371 R5 2.64476 0.00020 0.00000 -0.00002 -0.00001 2.64475 R6 2.68832 -0.00017 0.00000 -0.00091 -0.00091 2.68742 R7 2.06456 -0.00004 0.00000 -0.00004 -0.00004 2.06452 R8 2.07405 -0.00006 0.00000 -0.00034 -0.00034 2.07371 R9 2.07553 -0.00007 0.00000 0.00014 0.00014 2.07567 R10 2.64077 0.00010 0.00000 0.00066 0.00065 2.64143 R11 2.05409 -0.00003 0.00000 -0.00003 -0.00003 2.05406 R12 2.63666 -0.00010 0.00000 -0.00062 -0.00063 2.63603 R13 2.05275 -0.00001 0.00000 -0.00006 -0.00006 2.05269 R14 2.63899 0.00003 0.00000 0.00055 0.00055 2.63954 R15 2.05421 0.00000 0.00000 0.00001 0.00001 2.05422 R16 2.05125 -0.00012 0.00000 -0.00027 -0.00027 2.05098 A1 2.09280 -0.00003 0.00000 -0.00020 -0.00018 2.09263 A2 2.06931 0.00003 0.00000 -0.00020 -0.00021 2.06910 A3 2.12105 0.00001 0.00000 0.00039 0.00038 2.12143 A4 2.04011 -0.00082 0.00000 -0.00320 -0.00332 2.03679 A5 2.09404 0.00001 0.00000 0.00010 0.00003 2.09407 A6 2.14881 0.00081 0.00000 0.00362 0.00351 2.15232 A7 2.04355 0.00080 0.00000 0.00342 0.00342 2.04697 A8 1.85222 -0.00005 0.00000 0.00006 0.00006 1.85228 A9 1.94086 0.00008 0.00000 0.00036 0.00036 1.94122 A10 1.95948 -0.00009 0.00000 -0.00140 -0.00140 1.95809 A11 1.91260 0.00002 0.00000 0.00070 0.00070 1.91330 A12 1.89482 0.00000 0.00000 -0.00003 -0.00003 1.89479 A13 1.90255 0.00004 0.00000 0.00033 0.00033 1.90288 A14 2.10213 0.00011 0.00000 0.00035 0.00034 2.10247 A15 2.08505 -0.00008 0.00000 -0.00028 -0.00027 2.08478 A16 2.09595 -0.00002 0.00000 -0.00009 -0.00009 2.09586 A17 2.08397 -0.00006 0.00000 -0.00038 -0.00039 2.08358 A18 2.09985 0.00003 0.00000 0.00010 0.00011 2.09995 A19 2.09937 0.00003 0.00000 0.00027 0.00028 2.09964 A20 2.10609 0.00004 0.00000 0.00051 0.00051 2.10660 A21 2.09529 0.00000 0.00000 0.00014 0.00014 2.09543 A22 2.08180 -0.00003 0.00000 -0.00064 -0.00064 2.08115 A23 2.08723 -0.00006 0.00000 -0.00049 -0.00047 2.08677 A24 2.09997 0.00018 0.00000 0.00125 0.00124 2.10121 A25 2.09594 -0.00011 0.00000 -0.00076 -0.00076 2.09517 D1 3.10445 -0.00016 0.00000 0.01413 0.01408 3.11853 D2 -0.01496 0.00024 0.00000 -0.01148 -0.01147 -0.02643 D3 -0.02976 -0.00023 0.00000 0.01518 0.01514 -0.01462 D4 3.13402 0.00017 0.00000 -0.01043 -0.01042 3.12360 D5 0.01545 -0.00012 0.00000 0.00423 0.00422 0.01967 D6 -3.13825 -0.00007 0.00000 0.00239 0.00239 -3.13586 D7 -3.13375 -0.00005 0.00000 0.00315 0.00313 -3.13063 D8 -0.00427 0.00000 0.00000 0.00131 0.00130 -0.00297 D9 2.45044 0.00316 0.00000 0.00000 0.00000 2.45044 D10 -0.71409 0.00273 0.00000 0.02643 0.02644 -0.68766 D11 0.00600 -0.00023 0.00000 0.01182 0.01182 0.01781 D12 3.13747 -0.00016 0.00000 0.01228 0.01230 -3.13342 D13 -3.11197 0.00022 0.00000 -0.01536 -0.01541 -3.12738 D14 0.01950 0.00029 0.00000 -0.01489 -0.01493 0.00457 D15 -2.91764 0.00004 0.00000 0.02912 0.02912 -2.88852 D16 -0.83888 0.00007 0.00000 0.03020 0.03020 -0.80869 D17 1.29805 0.00012 0.00000 0.02989 0.02989 1.32794 D18 -0.00690 -0.00001 0.00000 0.00262 0.00263 -0.00427 D19 3.13406 0.00002 0.00000 -0.00080 -0.00080 3.13326 D20 -3.13630 -0.00006 0.00000 0.00447 0.00446 -3.13184 D21 0.00465 -0.00003 0.00000 0.00104 0.00104 0.00569 D22 -0.00215 0.00002 0.00000 -0.00225 -0.00225 -0.00440 D23 -3.13915 0.00005 0.00000 -0.00469 -0.00469 3.13934 D24 3.14008 -0.00001 0.00000 0.00117 0.00118 3.14126 D25 0.00308 0.00002 0.00000 -0.00126 -0.00127 0.00181 D26 0.00257 0.00010 0.00000 -0.00496 -0.00497 -0.00240 D27 -3.12893 0.00003 0.00000 -0.00544 -0.00546 -3.13439 D28 3.13960 0.00007 0.00000 -0.00254 -0.00254 3.13706 D29 0.00810 0.00000 0.00000 -0.00302 -0.00303 0.00507 Item Value Threshold Converged? Maximum Force 0.000824 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.070467 0.001800 NO RMS Displacement 0.017948 0.001200 NO Predicted change in Energy=-3.238917D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.187946 -0.759864 -0.398109 2 6 0 0.185870 -0.400812 0.902357 3 8 0 1.471919 -0.698047 1.278621 4 6 0 2.159685 0.265357 2.066817 5 6 0 -1.485825 -0.514438 -0.840233 6 6 0 -2.413769 0.110186 -0.002044 7 6 0 -2.030240 0.482377 1.286443 8 6 0 -0.734780 0.232435 1.745044 9 1 0 -0.449726 0.520504 2.751873 10 1 0 -2.742346 0.970700 1.946830 11 1 0 -3.423023 0.307422 -0.351928 12 1 0 -1.769733 -0.801081 -1.849549 13 1 0 0.549756 -1.234628 -1.037631 14 1 0 3.214624 -0.017305 2.039342 15 1 0 2.037914 1.275333 1.655336 16 1 0 1.823861 0.261863 3.112613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399953 0.000000 3 O 2.360169 1.372532 0.000000 4 C 3.555040 2.386565 1.422119 0.000000 5 C 1.392910 2.417456 3.643007 4.727448 0.000000 6 C 2.422425 2.799497 4.170362 5.022026 1.397783 7 C 2.788356 2.416338 3.695752 4.267500 2.410971 8 C 2.424209 1.399543 2.439850 2.912482 2.793840 9 H 3.410317 2.161832 2.710730 2.709876 3.879154 10 H 3.875378 3.398002 4.581621 4.953969 3.398853 11 H 3.406899 3.885735 5.256436 6.084302 2.160239 12 H 2.147191 3.399645 4.506037 5.649384 1.086962 13 H 1.085630 2.142712 2.550163 3.805184 2.168232 14 H 4.250887 3.257785 2.019685 1.092497 5.534737 15 H 3.648714 2.608928 2.087221 1.097358 4.674171 16 H 4.173304 2.829733 2.099719 1.098399 5.213603 6 7 8 9 10 6 C 0.000000 7 C 1.394927 0.000000 8 C 2.426163 1.396783 0.000000 9 H 3.407329 2.155682 1.085332 0.000000 10 H 2.155588 1.087044 2.148505 2.471210 0.000000 11 H 1.086239 2.157479 3.410215 4.303427 2.487479 12 H 2.158347 3.398466 3.880771 4.966094 4.300892 13 H 3.415179 3.873733 3.397880 4.294159 4.960687 14 H 5.988516 5.322137 3.968221 3.771525 6.039057 15 H 4.891007 4.161098 2.963699 2.821438 4.798818 16 H 5.261331 4.270553 2.901337 2.316512 4.765684 11 12 13 14 15 11 H 0.000000 12 H 2.490986 0.000000 13 H 4.316374 2.495437 0.000000 14 H 7.062718 6.370369 4.248666 0.000000 15 H 5.898118 5.576189 3.970716 1.789698 0.000000 16 H 6.287680 6.218266 4.592098 1.778783 1.787903 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9471312 1.5543482 1.2182804 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9798535517 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.78D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000674 -0.004939 0.000049 Rot= 1.000000 0.000802 0.000146 0.000484 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.768421463 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000874173 -0.002415620 0.000895448 2 6 0.000827422 0.002995272 -0.000280063 3 8 0.000948328 0.000622602 -0.002825022 4 6 -0.000907973 -0.001224456 0.002238702 5 6 0.000010716 0.000006437 -0.000010206 6 6 -0.000017448 -0.000002123 -0.000000927 7 6 -0.000001894 0.000005276 -0.000001502 8 6 0.000008067 -0.000023099 -0.000002051 9 1 0.000012899 -0.000034125 0.000023214 10 1 -0.000002262 -0.000008125 0.000001781 11 1 -0.000003511 0.000003790 0.000002388 12 1 -0.000005055 0.000012516 -0.000005627 13 1 -0.000003561 0.000010629 -0.000007327 14 1 0.000007971 0.000010573 0.000007140 15 1 0.000043555 0.000016936 -0.000016691 16 1 -0.000043081 0.000023517 -0.000019256 ------------------------------------------------------------------- Cartesian Forces: Max 0.002995272 RMS 0.000838503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003721239 RMS 0.000579054 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 40 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.75D-05 DEPred=-3.24D-05 R= 8.49D-01 TightC=F SS= 1.41D+00 RLast= 7.06D-02 DXNew= 6.1328D-01 2.1180D-01 Trust test= 8.49D-01 RLast= 7.06D-02 DXMaxT set to 3.65D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00387 0.01715 0.02017 0.02096 0.02158 Eigenvalues --- 0.02247 0.02383 0.02501 0.02764 0.02867 Eigenvalues --- 0.09905 0.10179 0.12383 0.12849 0.14940 Eigenvalues --- 0.15595 0.15950 0.16490 0.19163 0.19922 Eigenvalues --- 0.20562 0.21727 0.22164 0.24142 0.27279 Eigenvalues --- 0.32789 0.33718 0.34288 0.34696 0.35166 Eigenvalues --- 0.35182 0.35303 0.35456 0.35693 0.38635 Eigenvalues --- 0.41490 0.42746 0.45723 0.47971 0.49396 Eigenvalues --- 0.500421000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.78516503D-06 EMin= 3.86533061D-03 Quartic linear search produced a step of -0.13252. Iteration 1 RMS(Cart)= 0.00630054 RMS(Int)= 0.00004355 Iteration 2 RMS(Cart)= 0.00004495 RMS(Int)= 0.00000316 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000316 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64553 0.00003 -0.00010 0.00013 0.00003 2.64556 R2 2.63222 0.00001 0.00011 -0.00009 0.00002 2.63224 R3 2.05154 0.00000 0.00000 0.00000 0.00000 2.05155 R4 2.59371 -0.00001 0.00030 -0.00020 0.00010 2.59381 R5 2.64475 -0.00002 0.00000 0.00000 0.00000 2.64475 R6 2.68742 0.00000 0.00012 -0.00014 -0.00002 2.68740 R7 2.06452 0.00000 0.00001 -0.00006 -0.00005 2.06447 R8 2.07371 0.00002 0.00005 0.00009 0.00014 2.07384 R9 2.07567 -0.00001 -0.00002 -0.00014 -0.00016 2.07551 R10 2.64143 0.00000 -0.00009 0.00006 -0.00003 2.64140 R11 2.05406 0.00000 0.00000 0.00000 0.00000 2.05406 R12 2.63603 0.00000 0.00008 -0.00007 0.00002 2.63604 R13 2.05269 0.00000 0.00001 0.00000 0.00001 2.05270 R14 2.63954 0.00002 -0.00007 0.00008 0.00001 2.63955 R15 2.05422 0.00000 0.00000 0.00000 -0.00001 2.05421 R16 2.05098 0.00002 0.00004 -0.00004 0.00000 2.05098 A1 2.09263 0.00001 0.00002 0.00009 0.00011 2.09274 A2 2.06910 0.00000 0.00003 -0.00008 -0.00005 2.06905 A3 2.12143 -0.00001 -0.00005 -0.00001 -0.00006 2.12137 A4 2.03679 0.00010 0.00044 -0.00043 0.00002 2.03681 A5 2.09407 -0.00002 0.00000 -0.00012 -0.00012 2.09396 A6 2.15232 -0.00008 -0.00047 0.00055 0.00010 2.15242 A7 2.04697 -0.00001 -0.00045 0.00071 0.00025 2.04722 A8 1.85228 0.00003 -0.00001 -0.00010 -0.00011 1.85217 A9 1.94122 0.00001 -0.00005 -0.00006 -0.00011 1.94110 A10 1.95809 -0.00002 0.00018 0.00015 0.00034 1.95842 A11 1.91330 -0.00004 -0.00009 -0.00015 -0.00024 1.91306 A12 1.89479 0.00002 0.00000 0.00019 0.00019 1.89498 A13 1.90288 -0.00001 -0.00004 -0.00002 -0.00007 1.90282 A14 2.10247 0.00000 -0.00005 0.00003 -0.00001 2.10246 A15 2.08478 0.00000 0.00004 -0.00001 0.00003 2.08480 A16 2.09586 0.00000 0.00001 -0.00002 -0.00001 2.09584 A17 2.08358 -0.00001 0.00005 -0.00012 -0.00007 2.08351 A18 2.09995 0.00001 -0.00001 0.00003 0.00001 2.09996 A19 2.09964 0.00000 -0.00004 0.00009 0.00006 2.09970 A20 2.10660 0.00001 -0.00007 0.00013 0.00007 2.10666 A21 2.09543 -0.00001 -0.00002 0.00002 0.00000 2.09543 A22 2.08115 0.00000 0.00009 -0.00015 -0.00007 2.08109 A23 2.08677 0.00001 0.00006 -0.00003 0.00003 2.08680 A24 2.10121 -0.00002 -0.00016 0.00028 0.00011 2.10132 A25 2.09517 0.00001 0.00010 -0.00026 -0.00015 2.09502 D1 3.11853 -0.00059 -0.00187 0.00088 -0.00098 3.11755 D2 -0.02643 0.00056 0.00152 -0.00065 0.00087 -0.02557 D3 -0.01462 -0.00068 -0.00201 0.00069 -0.00131 -0.01593 D4 3.12360 0.00047 0.00138 -0.00084 0.00054 3.12414 D5 0.01967 -0.00022 -0.00056 0.00002 -0.00053 0.01914 D6 -3.13586 -0.00015 -0.00032 0.00004 -0.00027 -3.13613 D7 -3.13063 -0.00013 -0.00041 0.00021 -0.00020 -3.13083 D8 -0.00297 -0.00006 -0.00017 0.00023 0.00006 -0.00291 D9 2.45044 0.00372 0.00000 0.00000 0.00000 2.45044 D10 -0.68766 0.00253 -0.00350 0.00159 -0.00192 -0.68957 D11 0.01781 -0.00056 -0.00157 0.00088 -0.00069 0.01713 D12 -3.13342 -0.00051 -0.00163 0.00032 -0.00131 -3.13473 D13 -3.12738 0.00067 0.00204 -0.00076 0.00129 -3.12609 D14 0.00457 0.00072 0.00198 -0.00131 0.00067 0.00524 D15 -2.88852 -0.00004 -0.00386 -0.01105 -0.01491 -2.90343 D16 -0.80869 -0.00006 -0.00400 -0.01133 -0.01533 -0.82402 D17 1.32794 -0.00008 -0.00396 -0.01130 -0.01526 1.31268 D18 -0.00427 -0.00011 -0.00035 0.00037 0.00002 -0.00425 D19 3.13326 0.00004 0.00011 0.00012 0.00022 3.13348 D20 -3.13184 -0.00018 -0.00059 0.00035 -0.00024 -3.13208 D21 0.00569 -0.00003 -0.00014 0.00010 -0.00004 0.00565 D22 -0.00440 0.00011 0.00030 -0.00014 0.00016 -0.00424 D23 3.13934 0.00019 0.00062 -0.00014 0.00048 3.13983 D24 3.14126 -0.00004 -0.00016 0.00011 -0.00004 3.14122 D25 0.00181 0.00004 0.00017 0.00011 0.00028 0.00210 D26 -0.00240 0.00022 0.00066 -0.00048 0.00018 -0.00223 D27 -3.13439 0.00017 0.00072 0.00007 0.00079 -3.13360 D28 3.13706 0.00014 0.00034 -0.00049 -0.00015 3.13691 D29 0.00507 0.00009 0.00040 0.00006 0.00047 0.00554 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.026356 0.001800 NO RMS Displacement 0.006301 0.001200 NO Predicted change in Energy=-1.615912D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.187948 -0.758057 -0.398804 2 6 0 0.186200 -0.399478 0.901714 3 8 0 1.472347 -0.696964 1.277630 4 6 0 2.160646 0.265897 2.066007 5 6 0 -1.486215 -0.513483 -0.840302 6 6 0 -2.414538 0.109293 -0.001182 7 6 0 -2.030914 0.480491 1.287573 8 6 0 -0.734998 0.231569 1.745453 9 1 0 -0.450303 0.518262 2.752776 10 1 0 -2.743402 0.966977 1.948897 11 1 0 -3.424164 0.305693 -0.350478 12 1 0 -1.770214 -0.799551 -1.849757 13 1 0 0.549962 -1.231554 -1.039027 14 1 0 3.213279 -0.026022 2.050721 15 1 0 2.051861 1.274000 1.646186 16 1 0 1.814644 0.272926 3.108373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399969 0.000000 3 O 2.360243 1.372584 0.000000 4 C 3.555232 2.386785 1.422109 0.000000 5 C 1.392922 2.417558 3.643129 4.727966 0.000000 6 C 2.422417 2.799626 4.170526 5.022958 1.397769 7 C 2.788260 2.416366 3.695855 4.268629 2.410919 8 C 2.424142 1.399543 2.439960 2.913535 2.793843 9 H 3.410319 2.161900 2.710980 2.711529 3.879152 10 H 3.875279 3.397994 4.581686 4.955292 3.398811 11 H 3.406904 3.885869 5.256604 6.085318 2.160237 12 H 2.147219 3.399736 4.506138 5.649783 1.086964 13 H 1.085632 2.142696 2.550192 3.804983 2.168210 14 H 4.254926 3.259279 2.019573 1.092468 5.539032 15 H 3.650751 2.614471 2.087191 1.097431 4.679283 16 H 4.168165 2.823704 2.099875 1.098314 5.206356 6 7 8 9 10 6 C 0.000000 7 C 1.394935 0.000000 8 C 2.426219 1.396788 0.000000 9 H 3.407310 2.155593 1.085331 0.000000 10 H 2.155593 1.087041 2.148465 2.471007 0.000000 11 H 1.086244 2.157524 3.410284 4.303397 2.487541 12 H 2.158328 3.398427 3.880775 4.966096 4.300870 13 H 3.415151 3.873640 3.397820 4.294200 4.960593 14 H 5.991740 5.323581 3.968430 3.769742 6.039741 15 H 4.900927 4.174604 2.977096 2.838398 4.814608 16 H 5.251866 4.259897 2.891356 2.305780 4.754144 11 12 13 14 15 11 H 0.000000 12 H 2.490974 0.000000 13 H 4.316354 2.495422 0.000000 14 H 7.066219 6.375522 4.253599 0.000000 15 H 5.908565 5.579380 3.967854 1.789580 0.000000 16 H 6.277726 6.211640 4.589532 1.778813 1.787851 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9479935 1.5539272 1.2180664 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9667642108 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.78D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000539 0.001537 -0.000183 Rot= 1.000000 -0.000286 -0.000127 -0.000242 Ang= -0.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.768422828 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000813370 -0.002335035 0.000874016 2 6 0.000758556 0.002916159 -0.000271049 3 8 0.000990753 0.000581149 -0.002754826 4 6 -0.000941914 -0.001160587 0.002142101 5 6 0.000004829 0.000005935 -0.000002620 6 6 -0.000005305 -0.000000974 -0.000005274 7 6 0.000004860 -0.000006171 0.000012731 8 6 -0.000003772 -0.000013914 -0.000002929 9 1 0.000007085 -0.000007559 -0.000000069 10 1 -0.000003880 -0.000000578 -0.000000358 11 1 0.000000367 0.000007472 0.000005625 12 1 -0.000001622 0.000007290 -0.000003900 13 1 -0.000004187 0.000004955 -0.000006604 14 1 -0.000003132 -0.000004989 -0.000007541 15 1 -0.000001405 0.000008937 0.000006529 16 1 0.000012139 -0.000002092 0.000014167 ------------------------------------------------------------------- Cartesian Forces: Max 0.002916159 RMS 0.000813472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003679148 RMS 0.000572039 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 40 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.37D-06 DEPred=-1.62D-06 R= 8.45D-01 TightC=F SS= 1.41D+00 RLast= 2.65D-02 DXNew= 6.1328D-01 7.9597D-02 Trust test= 8.45D-01 RLast= 2.65D-02 DXMaxT set to 3.65D-01 ITU= 1 1 0 Eigenvalues --- 0.00465 0.01715 0.02016 0.02101 0.02161 Eigenvalues --- 0.02249 0.02377 0.02499 0.02764 0.02869 Eigenvalues --- 0.09916 0.10168 0.12382 0.12840 0.14940 Eigenvalues --- 0.15603 0.15951 0.16498 0.19179 0.19982 Eigenvalues --- 0.20555 0.21675 0.22174 0.24221 0.27241 Eigenvalues --- 0.32743 0.33732 0.34287 0.34700 0.35166 Eigenvalues --- 0.35182 0.35303 0.35455 0.35683 0.38653 Eigenvalues --- 0.41505 0.42757 0.45715 0.47967 0.49382 Eigenvalues --- 0.500511000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.41919935D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87920 0.12080 Iteration 1 RMS(Cart)= 0.00077279 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64556 0.00001 0.00000 0.00000 0.00000 2.64556 R2 2.63224 0.00000 0.00000 0.00001 0.00001 2.63225 R3 2.05155 0.00000 0.00000 0.00000 0.00000 2.05155 R4 2.59381 0.00001 -0.00001 0.00004 0.00003 2.59384 R5 2.64475 -0.00001 0.00000 -0.00001 -0.00001 2.64474 R6 2.68740 -0.00003 0.00000 -0.00006 -0.00005 2.68734 R7 2.06447 0.00000 0.00001 0.00000 0.00001 2.06447 R8 2.07384 0.00001 -0.00002 0.00003 0.00002 2.07386 R9 2.07551 0.00001 0.00002 0.00002 0.00004 2.07555 R10 2.64140 0.00000 0.00000 0.00000 0.00000 2.64140 R11 2.05406 0.00000 0.00000 0.00001 0.00001 2.05407 R12 2.63604 0.00000 0.00000 0.00001 0.00001 2.63605 R13 2.05270 0.00000 0.00000 0.00000 0.00000 2.05270 R14 2.63955 0.00000 0.00000 0.00000 -0.00001 2.63954 R15 2.05421 0.00000 0.00000 0.00000 0.00000 2.05421 R16 2.05098 0.00000 0.00000 0.00000 0.00000 2.05098 A1 2.09274 0.00001 -0.00001 0.00001 0.00000 2.09273 A2 2.06905 0.00000 0.00001 0.00004 0.00004 2.06909 A3 2.12137 -0.00001 0.00001 -0.00005 -0.00004 2.12133 A4 2.03681 0.00003 0.00000 0.00017 0.00017 2.03698 A5 2.09396 -0.00001 0.00001 -0.00003 -0.00002 2.09394 A6 2.15242 -0.00002 -0.00001 -0.00014 -0.00015 2.15226 A7 2.04722 -0.00005 -0.00003 -0.00016 -0.00019 2.04703 A8 1.85217 -0.00002 0.00001 -0.00003 -0.00001 1.85215 A9 1.94110 0.00001 0.00001 0.00004 0.00006 1.94116 A10 1.95842 0.00002 -0.00004 0.00011 0.00007 1.95849 A11 1.91306 0.00000 0.00003 -0.00008 -0.00005 1.91301 A12 1.89498 -0.00001 -0.00002 -0.00002 -0.00005 1.89493 A13 1.90282 -0.00001 0.00001 -0.00003 -0.00002 1.90279 A14 2.10246 0.00000 0.00000 0.00001 0.00001 2.10247 A15 2.08480 0.00000 0.00000 0.00000 -0.00001 2.08480 A16 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A17 2.08351 0.00000 0.00001 -0.00001 0.00000 2.08351 A18 2.09996 0.00001 0.00000 0.00003 0.00003 2.09999 A19 2.09970 0.00000 -0.00001 -0.00002 -0.00003 2.09967 A20 2.10666 0.00000 -0.00001 -0.00002 -0.00002 2.10664 A21 2.09543 -0.00001 0.00000 -0.00003 -0.00003 2.09540 A22 2.08109 0.00001 0.00001 0.00005 0.00005 2.08114 A23 2.08680 0.00001 0.00000 0.00004 0.00004 2.08684 A24 2.10132 -0.00001 -0.00001 -0.00008 -0.00009 2.10122 A25 2.09502 0.00000 0.00002 0.00004 0.00006 2.09508 D1 3.11755 -0.00057 0.00012 -0.00024 -0.00012 3.11742 D2 -0.02557 0.00053 -0.00010 0.00017 0.00007 -0.02550 D3 -0.01593 -0.00064 0.00016 -0.00021 -0.00005 -0.01597 D4 3.12414 0.00045 -0.00007 0.00021 0.00014 3.12429 D5 0.01914 -0.00021 0.00006 -0.00007 -0.00001 0.01913 D6 -3.13613 -0.00014 0.00003 0.00001 0.00004 -3.13609 D7 -3.13083 -0.00013 0.00002 -0.00011 -0.00008 -3.13091 D8 -0.00291 -0.00006 -0.00001 -0.00003 -0.00004 -0.00294 D9 2.45044 0.00368 0.00000 0.00000 0.00000 2.45044 D10 -0.68957 0.00254 0.00023 -0.00043 -0.00020 -0.68977 D11 0.01713 -0.00053 0.00008 -0.00019 -0.00010 0.01702 D12 -3.13473 -0.00047 0.00016 -0.00019 -0.00003 -3.13476 D13 -3.12609 0.00064 -0.00016 0.00026 0.00010 -3.12599 D14 0.00524 0.00070 -0.00008 0.00026 0.00018 0.00542 D15 -2.90343 0.00001 0.00180 0.00033 0.00213 -2.90130 D16 -0.82402 0.00000 0.00185 0.00024 0.00209 -0.82192 D17 1.31268 0.00001 0.00184 0.00031 0.00216 1.31484 D18 -0.00425 -0.00011 0.00000 -0.00002 -0.00002 -0.00427 D19 3.13348 0.00003 -0.00003 -0.00003 -0.00006 3.13343 D20 -3.13208 -0.00017 0.00003 -0.00010 -0.00007 -3.13215 D21 0.00565 -0.00003 0.00000 -0.00011 -0.00010 0.00555 D22 -0.00424 0.00010 -0.00002 0.00001 -0.00001 -0.00425 D23 3.13983 0.00018 -0.00006 -0.00001 -0.00007 3.13976 D24 3.14122 -0.00004 0.00001 0.00002 0.00002 3.14124 D25 0.00210 0.00004 -0.00003 0.00000 -0.00004 0.00206 D26 -0.00223 0.00022 -0.00002 0.00009 0.00007 -0.00215 D27 -3.13360 0.00015 -0.00010 0.00010 0.00000 -3.13360 D28 3.13691 0.00014 0.00002 0.00011 0.00013 3.13704 D29 0.00554 0.00008 -0.00006 0.00012 0.00006 0.00560 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003457 0.001800 NO RMS Displacement 0.000773 0.001200 YES Predicted change in Energy=-5.222494D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.187935 -0.758263 -0.398793 2 6 0 0.186266 -0.399561 0.901678 3 8 0 1.472306 -0.697214 1.277891 4 6 0 2.160411 0.265831 2.066161 5 6 0 -1.486175 -0.513574 -0.840315 6 6 0 -2.414423 0.109429 -0.001275 7 6 0 -2.030761 0.480719 1.287446 8 6 0 -0.734884 0.231640 1.745344 9 1 0 -0.450078 0.518373 2.752626 10 1 0 -2.743193 0.967439 1.948661 11 1 0 -3.424013 0.305972 -0.350590 12 1 0 -1.770226 -0.799775 -1.849721 13 1 0 0.549858 -1.232008 -1.038967 14 1 0 3.213362 -0.024876 2.049405 15 1 0 2.050031 1.274147 1.647247 16 1 0 1.815695 0.271721 3.108982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399970 0.000000 3 O 2.360380 1.372601 0.000000 4 C 3.555206 2.386633 1.422081 0.000000 5 C 1.392926 2.417560 3.643231 4.727860 0.000000 6 C 2.422428 2.799638 4.170563 5.022734 1.397771 7 C 2.788276 2.416385 3.695821 4.268313 2.410925 8 C 2.424125 1.399537 2.439871 2.913215 2.793817 9 H 3.410272 2.161839 2.710730 2.711026 3.879129 10 H 3.875298 3.398028 4.581641 4.954936 3.398806 11 H 3.406922 3.885880 5.256640 6.085071 2.160255 12 H 2.147222 3.399739 4.506272 5.649739 1.086966 13 H 1.085632 2.142725 2.550440 3.805158 2.168188 14 H 4.254450 3.258984 2.019542 1.092473 5.538498 15 H 3.650405 2.613579 2.087212 1.097440 4.678533 16 H 4.168919 2.824510 2.099916 1.098335 5.207301 6 7 8 9 10 6 C 0.000000 7 C 1.394939 0.000000 8 C 2.426204 1.396785 0.000000 9 H 3.407324 2.155628 1.085333 0.000000 10 H 2.155580 1.087043 2.148498 2.471113 0.000000 11 H 1.086242 2.157510 3.410261 4.303412 2.487491 12 H 2.158331 3.398435 3.880753 4.966075 4.300862 13 H 3.415145 3.873658 3.397825 4.294169 4.960613 14 H 5.991267 5.323254 3.968236 3.769673 6.039486 15 H 4.899545 4.172751 2.975264 2.836125 4.812476 16 H 5.252993 4.261092 2.892502 2.306850 4.755401 11 12 13 14 15 11 H 0.000000 12 H 2.491000 0.000000 13 H 4.316352 2.495383 0.000000 14 H 7.065704 6.374935 4.253171 0.000000 15 H 5.907104 5.578916 3.968259 1.789561 0.000000 16 H 6.278882 6.212541 4.590101 1.778805 1.787859 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9478955 1.5539995 1.2181095 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9691987472 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.78D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000116 -0.000192 0.000031 Rot= 1.000000 0.000032 0.000021 0.000034 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.768422880 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000801109 -0.002340444 0.000875976 2 6 0.000741908 0.002879999 -0.000252831 3 8 0.000956781 0.000601636 -0.002790798 4 6 -0.000897835 -0.001144240 0.002157976 5 6 0.000000939 0.000006707 -0.000000666 6 6 -0.000000448 0.000001696 -0.000003050 7 6 0.000005009 -0.000001354 0.000005889 8 6 -0.000005738 -0.000000900 -0.000000054 9 1 0.000001044 -0.000007347 0.000002295 10 1 -0.000000663 -0.000004725 0.000003261 11 1 -0.000000211 0.000004484 0.000002906 12 1 0.000000137 0.000009607 -0.000002675 13 1 -0.000000656 0.000006729 -0.000005629 14 1 0.000000552 -0.000003341 -0.000000372 15 1 0.000000397 -0.000001493 0.000006011 16 1 -0.000000107 -0.000007014 0.000001761 ------------------------------------------------------------------- Cartesian Forces: Max 0.002879999 RMS 0.000811818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003674069 RMS 0.000571164 Search for a local minimum. Step number 4 out of a maximum of 80 on scan point 40 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.17D-08 DEPred=-5.22D-08 R= 9.90D-01 Trust test= 9.90D-01 RLast= 3.73D-03 DXMaxT set to 3.65D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00465 0.01715 0.02016 0.02105 0.02162 Eigenvalues --- 0.02250 0.02418 0.02512 0.02764 0.02873 Eigenvalues --- 0.09933 0.10171 0.12384 0.12799 0.14942 Eigenvalues --- 0.15586 0.15944 0.16339 0.19222 0.19988 Eigenvalues --- 0.20564 0.21526 0.22203 0.24445 0.27461 Eigenvalues --- 0.32880 0.33677 0.34335 0.34739 0.35166 Eigenvalues --- 0.35183 0.35303 0.35458 0.35718 0.38550 Eigenvalues --- 0.41280 0.42638 0.45672 0.47937 0.49423 Eigenvalues --- 0.500181000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.22392961D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96245 0.03196 0.00559 Iteration 1 RMS(Cart)= 0.00001274 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64556 0.00000 0.00000 0.00000 0.00000 2.64556 R2 2.63225 0.00000 0.00000 0.00000 0.00000 2.63225 R3 2.05155 0.00000 0.00000 0.00000 0.00000 2.05155 R4 2.59384 0.00000 0.00000 0.00000 0.00000 2.59383 R5 2.64474 0.00000 0.00000 0.00000 0.00000 2.64475 R6 2.68734 -0.00001 0.00000 -0.00002 -0.00002 2.68732 R7 2.06447 0.00000 0.00000 0.00000 0.00000 2.06448 R8 2.07386 0.00000 0.00000 0.00000 0.00000 2.07386 R9 2.07555 0.00000 0.00000 0.00001 0.00000 2.07556 R10 2.64140 0.00000 0.00000 0.00000 0.00000 2.64140 R11 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R12 2.63605 0.00000 0.00000 0.00001 0.00001 2.63606 R13 2.05270 0.00000 0.00000 0.00000 0.00000 2.05270 R14 2.63954 0.00000 0.00000 -0.00001 -0.00001 2.63953 R15 2.05421 0.00000 0.00000 0.00000 0.00000 2.05421 R16 2.05098 0.00000 0.00000 0.00000 0.00000 2.05098 A1 2.09273 0.00001 0.00000 0.00000 0.00000 2.09274 A2 2.06909 0.00000 0.00000 0.00001 0.00001 2.06910 A3 2.12133 0.00000 0.00000 -0.00001 -0.00001 2.12132 A4 2.03698 0.00000 -0.00001 0.00000 0.00000 2.03698 A5 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A6 2.15226 0.00000 0.00001 0.00000 0.00000 2.15227 A7 2.04703 0.00000 0.00001 0.00001 0.00002 2.04704 A8 1.85215 0.00000 0.00000 0.00000 0.00001 1.85216 A9 1.94116 0.00000 0.00000 0.00001 0.00001 1.94117 A10 1.95849 0.00000 0.00000 0.00000 0.00000 1.95849 A11 1.91301 0.00000 0.00000 0.00000 0.00000 1.91301 A12 1.89493 0.00000 0.00000 0.00000 0.00000 1.89493 A13 1.90279 0.00000 0.00000 -0.00001 -0.00001 1.90278 A14 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A15 2.08480 0.00000 0.00000 -0.00001 -0.00001 2.08479 A16 2.09584 0.00000 0.00000 0.00001 0.00001 2.09585 A17 2.08351 0.00000 0.00000 0.00000 0.00000 2.08351 A18 2.09999 0.00000 0.00000 0.00001 0.00001 2.10000 A19 2.09967 0.00000 0.00000 -0.00001 -0.00001 2.09967 A20 2.10664 0.00000 0.00000 0.00000 0.00000 2.10664 A21 2.09540 0.00000 0.00000 -0.00001 -0.00001 2.09540 A22 2.08114 0.00000 0.00000 0.00001 0.00001 2.08115 A23 2.08684 0.00000 0.00000 0.00000 0.00000 2.08684 A24 2.10122 0.00000 0.00000 -0.00001 -0.00001 2.10122 A25 2.09508 0.00000 0.00000 0.00001 0.00001 2.09509 D1 3.11742 -0.00056 0.00001 0.00002 0.00003 3.11745 D2 -0.02550 0.00053 -0.00001 0.00000 0.00000 -0.02550 D3 -0.01597 -0.00064 0.00001 0.00002 0.00003 -0.01594 D4 3.12429 0.00045 -0.00001 0.00001 0.00000 3.12429 D5 0.01913 -0.00021 0.00000 0.00000 0.00000 0.01913 D6 -3.13609 -0.00014 0.00000 0.00001 0.00001 -3.13608 D7 -3.13091 -0.00012 0.00000 -0.00001 0.00000 -3.13091 D8 -0.00294 -0.00006 0.00000 0.00000 0.00000 -0.00294 D9 2.45044 0.00367 0.00000 0.00000 0.00000 2.45044 D10 -0.68977 0.00254 0.00002 0.00002 0.00003 -0.68974 D11 0.01702 -0.00053 0.00001 0.00000 0.00000 0.01703 D12 -3.13476 -0.00047 0.00001 -0.00001 0.00000 -3.13475 D13 -3.12599 0.00063 -0.00001 -0.00002 -0.00003 -3.12602 D14 0.00542 0.00070 -0.00001 -0.00002 -0.00003 0.00538 D15 -2.90130 0.00000 0.00000 -0.00001 0.00000 -2.90131 D16 -0.82192 0.00000 0.00001 0.00000 0.00001 -0.82192 D17 1.31484 0.00000 0.00000 -0.00001 0.00000 1.31483 D18 -0.00427 -0.00011 0.00000 0.00000 0.00000 -0.00427 D19 3.13343 0.00003 0.00000 0.00000 0.00000 3.13343 D20 -3.13215 -0.00017 0.00000 -0.00001 -0.00001 -3.13215 D21 0.00555 -0.00003 0.00000 -0.00001 0.00000 0.00555 D22 -0.00425 0.00010 0.00000 0.00000 0.00000 -0.00425 D23 3.13976 0.00018 0.00000 0.00001 0.00001 3.13976 D24 3.14124 -0.00004 0.00000 0.00000 0.00000 3.14124 D25 0.00206 0.00004 0.00000 0.00000 0.00000 0.00206 D26 -0.00215 0.00022 0.00000 0.00000 0.00000 -0.00216 D27 -3.13360 0.00015 0.00000 0.00000 0.00000 -3.13360 D28 3.13704 0.00014 0.00000 0.00000 -0.00001 3.13704 D29 0.00560 0.00008 0.00000 0.00000 0.00000 0.00560 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000046 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-2.532699D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3929 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0856 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3726 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3995 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4221 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0925 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0974 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0983 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3978 -DE/DX = 0.0 ! ! R11 R(5,12) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3949 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0862 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3968 -DE/DX = 0.0 ! ! R15 R(7,10) 1.087 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0853 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.9048 -DE/DX = 0.0 ! ! A2 A(2,1,13) 118.5501 -DE/DX = 0.0 ! ! A3 A(5,1,13) 121.5434 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.7104 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9739 -DE/DX = 0.0 ! ! A6 A(3,2,8) 123.3157 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.286 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.1206 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.2202 -DE/DX = 0.0 ! ! A10 A(3,4,16) 112.2135 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.6075 -DE/DX = 0.0 ! ! A12 A(14,4,16) 108.5715 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.022 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.4625 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.45 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0828 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.3765 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.3207 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.3024 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.7015 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0578 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.2406 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.5669 -DE/DX = 0.0 ! ! A24 A(2,8,9) 120.3913 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.0392 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 178.6152 -DE/DX = -0.0006 ! ! D2 D(5,1,2,8) -1.461 -DE/DX = 0.0005 ! ! D3 D(13,1,2,3) -0.9153 -DE/DX = -0.0006 ! ! D4 D(13,1,2,8) 179.0086 -DE/DX = 0.0004 ! ! D5 D(2,1,5,6) 1.0961 -DE/DX = -0.0002 ! ! D6 D(2,1,5,12) -179.6847 -DE/DX = -0.0001 ! ! D7 D(13,1,5,6) -179.3879 -DE/DX = -0.0001 ! ! D8 D(13,1,5,12) -0.1687 -DE/DX = -0.0001 ! ! D9 D(1,2,3,4) 140.4 -DE/DX = 0.0037 ! ! D10 D(8,2,3,4) -39.521 -DE/DX = 0.0025 ! ! D11 D(1,2,8,7) 0.9754 -DE/DX = -0.0005 ! ! D12 D(1,2,8,9) -179.6083 -DE/DX = -0.0005 ! ! D13 D(3,2,8,7) -179.106 -DE/DX = 0.0006 ! ! D14 D(3,2,8,9) 0.3103 -DE/DX = 0.0007 ! ! D15 D(2,3,4,14) -166.2324 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -47.0927 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 75.3347 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) -0.2446 -DE/DX = -0.0001 ! ! D19 D(1,5,6,11) 179.5321 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) -179.4588 -DE/DX = -0.0002 ! ! D21 D(12,5,6,11) 0.3179 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.2436 -DE/DX = 0.0001 ! ! D23 D(5,6,7,10) 179.8948 -DE/DX = 0.0002 ! ! D24 D(11,6,7,8) 179.9797 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.118 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) -0.1234 -DE/DX = 0.0002 ! ! D27 D(6,7,8,9) -179.5418 -DE/DX = 0.0002 ! ! D28 D(10,7,8,2) 179.7393 -DE/DX = 0.0001 ! ! D29 D(10,7,8,9) 0.3209 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01604055 RMS(Int)= 0.00480420 Iteration 2 RMS(Cart)= 0.00019303 RMS(Int)= 0.00480200 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00480200 Iteration 1 RMS(Cart)= 0.00654893 RMS(Int)= 0.00196348 Iteration 2 RMS(Cart)= 0.00267633 RMS(Int)= 0.00218789 Iteration 3 RMS(Cart)= 0.00109395 RMS(Int)= 0.00238842 Iteration 4 RMS(Cart)= 0.00044722 RMS(Int)= 0.00248385 Iteration 5 RMS(Cart)= 0.00018284 RMS(Int)= 0.00252479 Iteration 6 RMS(Cart)= 0.00007475 RMS(Int)= 0.00254184 Iteration 7 RMS(Cart)= 0.00003056 RMS(Int)= 0.00254886 Iteration 8 RMS(Cart)= 0.00001250 RMS(Int)= 0.00255173 Iteration 9 RMS(Cart)= 0.00000511 RMS(Int)= 0.00255291 Iteration 10 RMS(Cart)= 0.00000209 RMS(Int)= 0.00255339 Iteration 11 RMS(Cart)= 0.00000085 RMS(Int)= 0.00255359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.191347 -0.758574 -0.409867 2 6 0 0.196212 -0.379350 0.880883 3 8 0 1.483968 -0.677271 1.250959 4 6 0 2.156913 0.260249 2.082026 5 6 0 -1.495350 -0.525172 -0.840377 6 6 0 -2.417721 0.103044 0.001194 7 6 0 -2.022926 0.488954 1.282216 8 6 0 -0.721122 0.251220 1.729229 9 1 0 -0.428386 0.547148 2.731573 10 1 0 -2.731538 0.977281 1.946347 11 1 0 -3.432035 0.290287 -0.339453 12 1 0 -1.788885 -0.825284 -1.843018 13 1 0 0.541324 -1.237948 -1.051736 14 1 0 3.213326 -0.017159 2.058556 15 1 0 2.036461 1.283808 1.704748 16 1 0 1.807350 0.218767 3.122501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400017 0.000000 3 O 2.360431 1.372599 0.000000 4 C 3.572374 2.386667 1.422137 0.000000 5 C 1.392925 2.417723 3.643235 4.743033 0.000000 6 C 2.422415 2.799857 4.170609 5.028106 1.397736 7 C 2.788217 2.416526 3.695858 4.261814 2.410849 8 C 2.424062 1.399576 2.439931 2.899592 2.793759 9 H 3.410240 2.161846 2.710815 2.681044 3.879060 10 H 3.875243 3.398144 4.581659 4.942621 3.398729 11 H 3.406923 3.886105 5.256678 6.091043 2.160242 12 H 2.147208 3.399869 4.506237 5.670422 1.086977 13 H 1.085634 2.142733 2.550557 3.830821 2.168124 14 H 4.270200 3.258999 2.019565 1.092481 5.552795 15 H 3.688637 2.613687 2.087344 1.097506 4.714208 16 H 4.174639 2.824599 2.100031 1.098410 5.212071 6 7 8 9 10 6 C 0.000000 7 C 1.394922 0.000000 8 C 2.426212 1.396793 0.000000 9 H 3.407293 2.155592 1.085339 0.000000 10 H 2.155549 1.087043 2.148506 2.471052 0.000000 11 H 1.086248 2.157514 3.410281 4.303380 2.487476 12 H 2.158320 3.398395 3.880712 4.966025 4.300828 13 H 3.415094 3.873616 3.397816 4.294220 4.960581 14 H 5.996322 5.317631 3.957318 3.746127 6.028508 15 H 4.912844 4.157999 2.944674 2.769930 4.783946 16 H 5.254253 4.258012 2.887115 2.293289 4.749756 11 12 13 14 15 11 H 0.000000 12 H 2.491013 0.000000 13 H 4.316298 2.495254 0.000000 14 H 7.071478 6.395113 4.278299 0.000000 15 H 5.922017 5.627449 4.024039 1.789611 0.000000 16 H 6.280239 6.219271 4.598814 1.778879 1.787968 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9629323 1.5542707 1.2149101 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9673619169 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.77D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.001767 0.008075 -0.012878 Rot= 0.999999 0.000358 -0.000827 -0.000664 Ang= 0.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.768793407 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000452211 -0.001876459 0.000556747 2 6 0.000334190 0.000775335 0.000916279 3 8 0.000735039 0.001748568 -0.003176265 4 6 -0.000714714 -0.001313092 0.001917652 5 6 0.000273458 0.000123512 0.000043496 6 6 -0.000162943 0.000011207 0.000143208 7 6 -0.000016607 0.000020128 -0.000171281 8 6 0.000135017 0.000604888 -0.000102099 9 1 -0.000138311 0.000051445 -0.000099581 10 1 0.000010924 -0.000007370 0.000011584 11 1 0.000008956 0.000015044 0.000002948 12 1 0.000030800 -0.000007842 0.000019890 13 1 -0.000000200 -0.000004754 -0.000019682 14 1 -0.000043491 -0.000011348 -0.000025060 15 1 0.000026459 -0.000038806 0.000044844 16 1 -0.000026365 -0.000090456 -0.000062679 ------------------------------------------------------------------- Cartesian Forces: Max 0.003176265 RMS 0.000733205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003287583 RMS 0.000550216 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 41 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00465 0.01715 0.02016 0.02105 0.02162 Eigenvalues --- 0.02250 0.02417 0.02511 0.02764 0.02873 Eigenvalues --- 0.09933 0.10171 0.12385 0.12800 0.14942 Eigenvalues --- 0.15586 0.15944 0.16339 0.19222 0.19989 Eigenvalues --- 0.20565 0.21519 0.22202 0.24447 0.27460 Eigenvalues --- 0.32879 0.33676 0.34335 0.34739 0.35166 Eigenvalues --- 0.35183 0.35303 0.35458 0.35717 0.38550 Eigenvalues --- 0.41279 0.42638 0.45672 0.47937 0.49425 Eigenvalues --- 0.500181000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.77079160D-05 EMin= 4.65467713D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00760672 RMS(Int)= 0.00006326 Iteration 2 RMS(Cart)= 0.00007493 RMS(Int)= 0.00001835 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001835 Iteration 1 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64565 -0.00002 0.00000 0.00077 0.00078 2.64643 R2 2.63225 -0.00017 0.00000 -0.00076 -0.00076 2.63149 R3 2.05155 0.00001 0.00000 -0.00003 -0.00003 2.05152 R4 2.59384 -0.00044 0.00000 -0.00190 -0.00190 2.59194 R5 2.64481 0.00019 0.00000 -0.00006 -0.00005 2.64476 R6 2.68745 -0.00021 0.00000 -0.00090 -0.00090 2.68655 R7 2.06449 -0.00004 0.00000 -0.00013 -0.00013 2.06436 R8 2.07399 -0.00005 0.00000 -0.00009 -0.00009 2.07389 R9 2.07569 -0.00005 0.00000 -0.00008 -0.00008 2.07561 R10 2.64134 0.00010 0.00000 0.00062 0.00061 2.64195 R11 2.05409 -0.00002 0.00000 -0.00002 -0.00002 2.05407 R12 2.63602 -0.00011 0.00000 -0.00065 -0.00066 2.63536 R13 2.05271 -0.00001 0.00000 -0.00004 -0.00004 2.05267 R14 2.63956 0.00004 0.00000 0.00062 0.00062 2.64018 R15 2.05421 0.00000 0.00000 0.00001 0.00001 2.05423 R16 2.05099 -0.00012 0.00000 -0.00031 -0.00031 2.05069 A1 2.09291 -0.00003 0.00000 -0.00008 -0.00007 2.09284 A2 2.06903 0.00003 0.00000 -0.00028 -0.00029 2.06874 A3 2.12122 0.00000 0.00000 0.00036 0.00036 2.12158 A4 2.03700 -0.00074 0.00000 -0.00307 -0.00315 2.03385 A5 2.09374 0.00001 0.00000 -0.00001 -0.00006 2.09368 A6 2.15231 0.00072 0.00000 0.00343 0.00334 2.15565 A7 2.04701 0.00069 0.00000 0.00309 0.00309 2.05010 A8 1.85211 -0.00004 0.00000 -0.00024 -0.00024 1.85187 A9 1.94120 0.00010 0.00000 0.00015 0.00015 1.94136 A10 1.95851 -0.00015 0.00000 -0.00092 -0.00092 1.95758 A11 1.91299 0.00000 0.00000 0.00028 0.00028 1.91327 A12 1.89494 0.00004 0.00000 0.00038 0.00038 1.89532 A13 1.90278 0.00005 0.00000 0.00037 0.00037 1.90315 A14 2.10249 0.00010 0.00000 0.00031 0.00031 2.10280 A15 2.08476 -0.00008 0.00000 -0.00019 -0.00019 2.08457 A16 2.09586 -0.00002 0.00000 -0.00013 -0.00013 2.09573 A17 2.08347 -0.00005 0.00000 -0.00042 -0.00043 2.08304 A18 2.10002 0.00003 0.00000 0.00007 0.00008 2.10009 A19 2.09970 0.00002 0.00000 0.00034 0.00034 2.10004 A20 2.10666 0.00004 0.00000 0.00057 0.00056 2.10723 A21 2.09538 -0.00001 0.00000 0.00017 0.00017 2.09555 A22 2.08114 -0.00003 0.00000 -0.00073 -0.00073 2.08041 A23 2.08698 -0.00007 0.00000 -0.00046 -0.00045 2.08653 A24 2.10117 0.00017 0.00000 0.00148 0.00148 2.10265 A25 2.09500 -0.00010 0.00000 -0.00103 -0.00103 2.09397 D1 3.10780 -0.00019 0.00000 0.01228 0.01224 3.12003 D2 -0.01647 0.00027 0.00000 -0.00947 -0.00947 -0.02594 D3 -0.02693 -0.00026 0.00000 0.01288 0.01285 -0.01409 D4 3.13198 0.00020 0.00000 -0.00887 -0.00886 3.12312 D5 0.01562 -0.00013 0.00000 0.00310 0.00309 0.01871 D6 -3.13853 -0.00008 0.00000 0.00192 0.00192 -3.13661 D7 -3.13304 -0.00006 0.00000 0.00248 0.00246 -3.13058 D8 -0.00401 0.00000 0.00000 0.00130 0.00129 -0.00272 D9 2.51327 0.00329 0.00000 0.00000 0.00000 2.51327 D10 -0.64628 0.00280 0.00000 0.02251 0.02252 -0.62377 D11 0.00792 -0.00026 0.00000 0.01014 0.01014 0.01806 D12 3.14041 -0.00019 0.00000 0.00985 0.00985 -3.13292 D13 -3.11515 0.00025 0.00000 -0.01305 -0.01309 -3.12823 D14 0.01734 0.00032 0.00000 -0.01334 -0.01337 0.00397 D15 -2.90130 -0.00001 0.00000 0.00418 0.00418 -2.89712 D16 -0.82194 0.00002 0.00000 0.00445 0.00445 -0.81748 D17 1.31485 0.00005 0.00000 0.00438 0.00438 1.31923 D18 -0.00616 -0.00002 0.00000 0.00255 0.00255 -0.00360 D19 3.13397 0.00002 0.00000 -0.00036 -0.00036 3.13361 D20 -3.13511 -0.00007 0.00000 0.00374 0.00373 -3.13138 D21 0.00501 -0.00003 0.00000 0.00083 0.00082 0.00584 D22 -0.00246 0.00003 0.00000 -0.00185 -0.00185 -0.00431 D23 -3.14034 0.00006 0.00000 -0.00389 -0.00389 3.13895 D24 3.14060 -0.00001 0.00000 0.00106 0.00106 -3.14152 D25 0.00271 0.00002 0.00000 -0.00098 -0.00098 0.00173 D26 0.00154 0.00011 0.00000 -0.00449 -0.00449 -0.00295 D27 -3.13098 0.00004 0.00000 -0.00421 -0.00422 -3.13520 D28 3.13946 0.00008 0.00000 -0.00246 -0.00246 3.13699 D29 0.00693 0.00000 0.00000 -0.00219 -0.00219 0.00474 Item Value Threshold Converged? Maximum Force 0.000742 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.028971 0.001800 NO RMS Displacement 0.007611 0.001200 NO Predicted change in Energy=-2.390765D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.191746 -0.762079 -0.407844 2 6 0 0.193937 -0.386954 0.885110 3 8 0 1.485171 -0.674973 1.247091 4 6 0 2.156119 0.259962 2.081861 5 6 0 -1.494524 -0.526627 -0.839643 6 6 0 -2.417373 0.102962 0.000917 7 6 0 -2.022480 0.490594 1.281009 8 6 0 -0.721136 0.251729 1.729777 9 1 0 -0.428764 0.553228 2.730389 10 1 0 -2.729807 0.983196 1.943362 11 1 0 -3.430840 0.292046 -0.341158 12 1 0 -1.786901 -0.825144 -1.843086 13 1 0 0.541786 -1.240385 -1.049501 14 1 0 3.214756 -0.007210 2.046279 15 1 0 2.022539 1.286219 1.716672 16 1 0 1.815506 0.203436 3.124546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400429 0.000000 3 O 2.357636 1.371594 0.000000 4 C 3.571508 2.387650 1.421659 0.000000 5 C 1.392523 2.417682 3.640749 4.741424 0.000000 6 C 2.422560 2.800135 4.169890 5.027107 1.398060 7 C 2.788011 2.416471 3.696392 4.260898 2.410527 8 C 2.424353 1.399549 2.441220 2.898729 2.793902 9 H 3.410971 2.162581 2.715106 2.681085 3.879054 10 H 3.875037 3.397865 4.582614 4.941105 3.398619 11 H 3.406958 3.886359 5.255933 6.089841 2.160563 12 H 2.146722 3.399821 4.503132 5.668339 1.086965 13 H 1.085619 2.142910 2.546370 3.829169 2.167960 14 H 4.265771 3.258507 2.018929 1.092410 5.547582 15 H 3.689465 2.614343 2.086994 1.097456 4.710721 16 H 4.176011 2.827211 2.098943 1.098365 5.215754 6 7 8 9 10 6 C 0.000000 7 C 1.394573 0.000000 8 C 2.426583 1.397120 0.000000 9 H 3.406952 2.155124 1.085177 0.000000 10 H 2.155347 1.087051 2.148353 2.469632 0.000000 11 H 1.086225 2.157388 3.410703 4.302915 2.487603 12 H 2.158523 3.398033 3.880832 4.965996 4.300739 13 H 3.415345 3.873374 3.397905 4.294949 4.960329 14 H 5.993039 5.316211 3.957079 3.749312 6.027381 15 H 4.904766 4.145479 2.932250 2.752051 4.767389 16 H 5.261599 4.267462 2.895215 2.305312 4.760577 11 12 13 14 15 11 H 0.000000 12 H 2.491272 0.000000 13 H 4.316463 2.494992 0.000000 14 H 7.067769 6.388486 4.271925 0.000000 15 H 5.912900 5.625083 4.028408 1.789688 0.000000 16 H 6.288331 6.221952 4.596700 1.779026 1.788125 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9609815 1.5551938 1.2152598 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0052484725 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.79D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000167 -0.002257 -0.000136 Rot= 1.000000 0.000309 -0.000059 0.000083 Ang= 0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.768817017 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000833984 -0.002355408 0.000935232 2 6 0.000761614 0.002820287 -0.000324360 3 8 0.000984109 0.000857281 -0.002701107 4 6 -0.000917986 -0.001341392 0.002078681 5 6 0.000021015 0.000010835 0.000001241 6 6 -0.000009638 -0.000006795 -0.000026085 7 6 0.000036637 0.000005963 0.000025766 8 6 -0.000041519 0.000012361 -0.000019807 9 1 0.000010407 -0.000020854 0.000011259 10 1 -0.000006060 -0.000006073 -0.000004657 11 1 0.000001390 0.000008930 0.000008658 12 1 0.000004503 0.000002495 -0.000003005 13 1 -0.000007540 -0.000000693 -0.000014364 14 1 -0.000000386 -0.000001198 0.000001779 15 1 0.000013952 0.000007787 0.000019320 16 1 -0.000016514 0.000006473 0.000011450 ------------------------------------------------------------------- Cartesian Forces: Max 0.002820287 RMS 0.000813016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003727252 RMS 0.000579562 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 41 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.36D-05 DEPred=-2.39D-05 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 4.19D-02 DXNew= 6.1328D-01 1.2557D-01 Trust test= 9.88D-01 RLast= 4.19D-02 DXMaxT set to 3.65D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00468 0.01714 0.02022 0.02095 0.02163 Eigenvalues --- 0.02256 0.02418 0.02517 0.02764 0.02867 Eigenvalues --- 0.09934 0.10174 0.12387 0.12815 0.14939 Eigenvalues --- 0.15591 0.15947 0.16372 0.19193 0.19987 Eigenvalues --- 0.20569 0.21527 0.22200 0.24415 0.27561 Eigenvalues --- 0.32914 0.33689 0.34341 0.34740 0.35166 Eigenvalues --- 0.35183 0.35303 0.35457 0.35744 0.38556 Eigenvalues --- 0.41279 0.42610 0.45673 0.47968 0.49435 Eigenvalues --- 0.499871000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.33128428D-07 EMin= 4.68396215D-03 Quartic linear search produced a step of -0.01157. Iteration 1 RMS(Cart)= 0.00093068 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64643 0.00001 -0.00001 0.00001 0.00000 2.64643 R2 2.63149 -0.00002 0.00001 -0.00004 -0.00003 2.63145 R3 2.05152 0.00000 0.00000 0.00001 0.00001 2.05154 R4 2.59194 0.00000 0.00002 -0.00001 0.00001 2.59195 R5 2.64476 0.00000 0.00000 0.00002 0.00002 2.64479 R6 2.68655 -0.00006 0.00001 -0.00018 -0.00017 2.68638 R7 2.06436 0.00000 0.00000 -0.00001 -0.00001 2.06435 R8 2.07389 0.00000 0.00000 0.00003 0.00003 2.07392 R9 2.07561 0.00001 0.00000 0.00002 0.00002 2.07563 R10 2.64195 -0.00001 -0.00001 -0.00001 -0.00002 2.64193 R11 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R12 2.63536 0.00001 0.00001 0.00003 0.00003 2.63539 R13 2.05267 0.00000 0.00000 -0.00001 -0.00001 2.05266 R14 2.64018 -0.00002 -0.00001 -0.00005 -0.00005 2.64012 R15 2.05423 0.00000 0.00000 0.00000 0.00000 2.05422 R16 2.05069 0.00001 0.00000 0.00001 0.00001 2.05070 A1 2.09284 0.00002 0.00000 0.00007 0.00007 2.09290 A2 2.06874 0.00001 0.00000 0.00007 0.00007 2.06882 A3 2.12158 -0.00002 0.00000 -0.00014 -0.00014 2.12144 A4 2.03385 0.00005 0.00004 0.00009 0.00013 2.03398 A5 2.09368 -0.00002 0.00000 -0.00010 -0.00010 2.09358 A6 2.15565 -0.00003 -0.00004 0.00000 -0.00003 2.15562 A7 2.05010 -0.00001 -0.00004 0.00003 0.00000 2.05010 A8 1.85187 0.00000 0.00000 -0.00001 -0.00001 1.85186 A9 1.94136 0.00003 0.00000 0.00013 0.00013 1.94148 A10 1.95758 0.00000 0.00001 0.00006 0.00007 1.95765 A11 1.91327 -0.00001 0.00000 -0.00006 -0.00007 1.91321 A12 1.89532 0.00000 0.00000 0.00002 0.00002 1.89533 A13 1.90315 -0.00002 0.00000 -0.00013 -0.00014 1.90301 A14 2.10280 0.00000 0.00000 0.00001 0.00001 2.10281 A15 2.08457 -0.00001 0.00000 -0.00005 -0.00005 2.08452 A16 2.09573 0.00001 0.00000 0.00004 0.00004 2.09577 A17 2.08304 -0.00001 0.00000 -0.00005 -0.00004 2.08300 A18 2.10009 0.00001 0.00000 0.00007 0.00007 2.10016 A19 2.10004 -0.00001 0.00000 -0.00002 -0.00003 2.10001 A20 2.10723 0.00000 -0.00001 0.00002 0.00001 2.10724 A21 2.09555 -0.00001 0.00000 -0.00005 -0.00005 2.09550 A22 2.08041 0.00001 0.00001 0.00003 0.00004 2.08045 A23 2.08653 0.00001 0.00001 0.00005 0.00006 2.08659 A24 2.10265 -0.00002 -0.00002 -0.00007 -0.00008 2.10256 A25 2.09397 0.00001 0.00001 0.00001 0.00003 2.09400 D1 3.12003 -0.00057 -0.00014 0.00026 0.00012 3.12015 D2 -0.02594 0.00054 0.00011 0.00010 0.00021 -0.02573 D3 -0.01409 -0.00065 -0.00015 0.00026 0.00011 -0.01397 D4 3.12312 0.00046 0.00010 0.00011 0.00021 3.12333 D5 0.01871 -0.00021 -0.00004 -0.00005 -0.00008 0.01863 D6 -3.13661 -0.00014 -0.00002 0.00007 0.00005 -3.13656 D7 -3.13058 -0.00013 -0.00003 -0.00005 -0.00008 -3.13066 D8 -0.00272 -0.00006 -0.00001 0.00007 0.00005 -0.00266 D9 2.51327 0.00373 0.00000 0.00000 0.00000 2.51327 D10 -0.62377 0.00258 -0.00026 0.00016 -0.00010 -0.62387 D11 0.01806 -0.00054 -0.00012 -0.00008 -0.00020 0.01787 D12 -3.13292 -0.00048 -0.00011 -0.00030 -0.00041 -3.13333 D13 -3.12823 0.00064 0.00015 -0.00024 -0.00009 -3.12832 D14 0.00397 0.00070 0.00015 -0.00046 -0.00031 0.00367 D15 -2.89712 -0.00001 -0.00005 -0.00226 -0.00231 -2.89943 D16 -0.81748 -0.00001 -0.00005 -0.00228 -0.00233 -0.81981 D17 1.31923 -0.00002 -0.00005 -0.00231 -0.00236 1.31686 D18 -0.00360 -0.00011 -0.00003 -0.00004 -0.00007 -0.00367 D19 3.13361 0.00003 0.00000 0.00000 0.00000 3.13361 D20 -3.13138 -0.00018 -0.00004 -0.00015 -0.00020 -3.13157 D21 0.00584 -0.00003 -0.00001 -0.00012 -0.00013 0.00571 D22 -0.00431 0.00011 0.00002 0.00006 0.00008 -0.00422 D23 3.13895 0.00019 0.00005 0.00014 0.00018 3.13913 D24 -3.14152 -0.00004 -0.00001 0.00003 0.00001 -3.14151 D25 0.00173 0.00004 0.00001 0.00010 0.00011 0.00185 D26 -0.00295 0.00022 0.00005 -0.00001 0.00004 -0.00291 D27 -3.13520 0.00016 0.00005 0.00021 0.00026 -3.13494 D28 3.13699 0.00014 0.00003 -0.00008 -0.00005 3.13694 D29 0.00474 0.00008 0.00003 0.00014 0.00016 0.00490 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003564 0.001800 NO RMS Displacement 0.000931 0.001200 YES Predicted change in Energy=-7.434394D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.191777 -0.761923 -0.407946 2 6 0 0.194056 -0.386913 0.884999 3 8 0 1.485347 -0.674771 1.246920 4 6 0 2.156134 0.260141 2.081696 5 6 0 -1.494567 -0.526466 -0.839652 6 6 0 -2.417409 0.102956 0.001021 7 6 0 -2.022456 0.490334 1.281190 8 6 0 -0.721097 0.251470 1.729826 9 1 0 -0.428735 0.552543 2.730576 10 1 0 -2.729839 0.982652 1.943690 11 1 0 -3.430911 0.292069 -0.340924 12 1 0 -1.786956 -0.824978 -1.843094 13 1 0 0.541631 -1.240181 -1.049792 14 1 0 3.214493 -0.008349 2.047959 15 1 0 2.024425 1.286248 1.715365 16 1 0 1.813905 0.205170 3.123949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400430 0.000000 3 O 2.357737 1.371598 0.000000 4 C 3.571501 2.387575 1.421572 0.000000 5 C 1.392505 2.417715 3.640833 4.741376 0.000000 6 C 2.422542 2.800204 4.169968 5.027048 1.398049 7 C 2.787958 2.416497 3.696394 4.260800 2.410502 8 C 2.424296 1.399561 2.441212 2.898680 2.793860 9 H 3.410907 2.162545 2.715004 2.681062 3.879018 10 H 3.874983 3.397897 4.582612 4.941032 3.398577 11 H 3.406960 3.886424 5.256008 6.089760 2.160592 12 H 2.146677 3.399824 4.503190 5.668282 1.086967 13 H 1.085626 2.142963 2.546601 3.829335 2.167867 14 H 4.266382 3.258654 2.018843 1.092405 5.548152 15 H 3.689851 2.615191 2.087017 1.097471 4.711406 16 H 4.175202 2.826194 2.098925 1.098378 5.214539 6 7 8 9 10 6 C 0.000000 7 C 1.394590 0.000000 8 C 2.426581 1.397092 0.000000 9 H 3.406967 2.155118 1.085182 0.000000 10 H 2.155329 1.087049 2.148350 2.469668 0.000000 11 H 1.086221 2.157384 3.410681 4.302908 2.487543 12 H 2.158540 3.398037 3.880793 4.965962 4.300731 13 H 3.415281 3.873332 3.397908 4.294956 4.960286 14 H 5.993386 5.316226 3.956967 3.748824 6.027275 15 H 4.906021 4.147196 2.934087 2.754446 4.769416 16 H 5.259958 4.265530 2.893434 2.303225 4.758477 11 12 13 14 15 11 H 0.000000 12 H 2.491365 0.000000 13 H 4.316407 2.494802 0.000000 14 H 7.068126 6.389184 4.272899 0.000000 15 H 5.914169 5.625525 4.028351 1.789655 0.000000 16 H 6.286573 6.220846 4.596503 1.779043 1.788060 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9610453 1.5551889 1.2152691 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0066171826 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.79D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000026 0.000212 -0.000048 Rot= 1.000000 -0.000042 -0.000020 -0.000036 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.768817095 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000791799 -0.002360975 0.000926120 2 6 0.000727739 0.002832822 -0.000328668 3 8 0.000959418 0.000819922 -0.002727102 4 6 -0.000896283 -0.001304773 0.002119172 5 6 0.000001693 0.000007179 -0.000001292 6 6 -0.000001988 -0.000002225 -0.000010264 7 6 0.000012892 0.000000153 0.000010841 8 6 -0.000015248 0.000002326 -0.000002220 9 1 0.000002260 -0.000006994 0.000002661 10 1 -0.000002773 -0.000002362 -0.000000826 11 1 0.000000203 0.000007107 0.000004043 12 1 0.000002294 0.000007612 -0.000002867 13 1 -0.000001180 0.000004345 -0.000006254 14 1 0.000000181 -0.000002930 0.000001841 15 1 0.000001798 0.000001615 0.000008794 16 1 0.000000793 -0.000002824 0.000006022 ------------------------------------------------------------------- Cartesian Forces: Max 0.002832822 RMS 0.000813287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003724786 RMS 0.000579031 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 41 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.84D-08 DEPred=-7.43D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 4.14D-03 DXMaxT set to 3.65D-01 ITU= 0 1 0 Eigenvalues --- 0.00504 0.01710 0.02007 0.02087 0.02162 Eigenvalues --- 0.02262 0.02418 0.02517 0.02764 0.02864 Eigenvalues --- 0.09933 0.10180 0.12328 0.12567 0.14876 Eigenvalues --- 0.15531 0.15853 0.16021 0.18931 0.20018 Eigenvalues --- 0.20566 0.21166 0.22202 0.24323 0.27576 Eigenvalues --- 0.32905 0.33536 0.34411 0.34764 0.35167 Eigenvalues --- 0.35184 0.35303 0.35456 0.35767 0.38200 Eigenvalues --- 0.40924 0.42390 0.45654 0.47814 0.49528 Eigenvalues --- 0.498421000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.44120423D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05932 -0.05932 Iteration 1 RMS(Cart)= 0.00003120 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64643 0.00000 0.00000 -0.00001 -0.00001 2.64642 R2 2.63145 0.00000 0.00000 0.00000 0.00000 2.63145 R3 2.05154 0.00000 0.00000 0.00000 0.00001 2.05154 R4 2.59195 0.00000 0.00000 0.00000 0.00000 2.59195 R5 2.64479 0.00001 0.00000 0.00001 0.00002 2.64480 R6 2.68638 -0.00002 -0.00001 -0.00005 -0.00006 2.68632 R7 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R8 2.07392 0.00000 0.00000 0.00001 0.00001 2.07393 R9 2.07563 0.00000 0.00000 0.00001 0.00002 2.07565 R10 2.64193 0.00000 0.00000 -0.00001 -0.00001 2.64192 R11 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R12 2.63539 0.00000 0.00000 0.00001 0.00002 2.63541 R13 2.05266 0.00000 0.00000 0.00000 0.00000 2.05266 R14 2.64012 -0.00001 0.00000 -0.00002 -0.00002 2.64010 R15 2.05422 0.00000 0.00000 0.00000 0.00000 2.05422 R16 2.05070 0.00000 0.00000 0.00000 0.00000 2.05070 A1 2.09290 0.00001 0.00000 0.00001 0.00001 2.09292 A2 2.06882 0.00000 0.00000 0.00002 0.00003 2.06884 A3 2.12144 -0.00001 -0.00001 -0.00003 -0.00004 2.12140 A4 2.03398 0.00001 0.00001 0.00002 0.00003 2.03401 A5 2.09358 0.00000 -0.00001 -0.00001 -0.00002 2.09357 A6 2.15562 0.00000 0.00000 -0.00001 -0.00001 2.15560 A7 2.05010 0.00001 0.00000 0.00003 0.00003 2.05013 A8 1.85186 0.00000 0.00000 0.00002 0.00001 1.85188 A9 1.94148 0.00001 0.00001 0.00004 0.00004 1.94153 A10 1.95765 0.00001 0.00000 0.00003 0.00004 1.95769 A11 1.91321 0.00000 0.00000 -0.00002 -0.00002 1.91319 A12 1.89533 0.00000 0.00000 -0.00002 -0.00002 1.89531 A13 1.90301 -0.00001 -0.00001 -0.00004 -0.00005 1.90296 A14 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A15 2.08452 0.00000 0.00000 -0.00002 -0.00002 2.08450 A16 2.09577 0.00000 0.00000 0.00002 0.00002 2.09579 A17 2.08300 0.00000 0.00000 -0.00001 -0.00001 2.08299 A18 2.10016 0.00001 0.00000 0.00003 0.00004 2.10020 A19 2.10001 0.00000 0.00000 -0.00003 -0.00003 2.09998 A20 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A21 2.09550 -0.00001 0.00000 -0.00003 -0.00003 2.09547 A22 2.08045 0.00000 0.00000 0.00002 0.00003 2.08047 A23 2.08659 0.00000 0.00000 0.00000 0.00001 2.08660 A24 2.10256 0.00000 -0.00001 -0.00002 -0.00003 2.10253 A25 2.09400 0.00000 0.00000 0.00002 0.00002 2.09402 D1 3.12015 -0.00057 0.00001 0.00001 0.00002 3.12017 D2 -0.02573 0.00054 0.00001 0.00000 0.00001 -0.02571 D3 -0.01397 -0.00065 0.00001 0.00002 0.00003 -0.01395 D4 3.12333 0.00046 0.00001 0.00000 0.00001 3.12335 D5 0.01863 -0.00021 0.00000 0.00000 -0.00001 0.01863 D6 -3.13656 -0.00014 0.00000 0.00001 0.00001 -3.13655 D7 -3.13066 -0.00013 0.00000 -0.00001 -0.00001 -3.13067 D8 -0.00266 -0.00006 0.00000 0.00001 0.00001 -0.00265 D9 2.51327 0.00372 0.00000 0.00000 0.00000 2.51327 D10 -0.62387 0.00258 -0.00001 0.00002 0.00001 -0.62385 D11 0.01787 -0.00054 -0.00001 0.00000 -0.00001 0.01786 D12 -3.13333 -0.00048 -0.00002 -0.00001 -0.00004 -3.13336 D13 -3.12832 0.00065 -0.00001 -0.00002 -0.00002 -3.12835 D14 0.00367 0.00071 -0.00002 -0.00003 -0.00005 0.00362 D15 -2.89943 0.00000 -0.00014 0.00018 0.00004 -2.89938 D16 -0.81981 0.00000 -0.00014 0.00019 0.00005 -0.81976 D17 1.31686 0.00000 -0.00014 0.00019 0.00005 1.31691 D18 -0.00367 -0.00011 0.00000 0.00001 0.00000 -0.00367 D19 3.13361 0.00003 0.00000 -0.00002 -0.00002 3.13360 D20 -3.13157 -0.00018 -0.00001 -0.00001 -0.00002 -3.13159 D21 0.00571 -0.00003 -0.00001 -0.00003 -0.00004 0.00567 D22 -0.00422 0.00011 0.00001 -0.00001 0.00000 -0.00423 D23 3.13913 0.00018 0.00001 -0.00001 0.00000 3.13913 D24 -3.14151 -0.00004 0.00000 0.00001 0.00001 -3.14149 D25 0.00185 0.00004 0.00001 0.00001 0.00002 0.00187 D26 -0.00291 0.00022 0.00000 0.00001 0.00001 -0.00290 D27 -3.13494 0.00016 0.00002 0.00002 0.00003 -3.13491 D28 3.13694 0.00014 0.00000 0.00001 0.00000 3.13694 D29 0.00490 0.00008 0.00001 0.00002 0.00003 0.00493 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000123 0.001800 YES RMS Displacement 0.000031 0.001200 YES Predicted change in Energy=-8.176771D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4004 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3925 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0856 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3716 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3996 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4216 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0924 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0975 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0984 -DE/DX = 0.0 ! ! R10 R(5,6) 1.398 -DE/DX = 0.0 ! ! R11 R(5,12) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3946 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0862 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3971 -DE/DX = 0.0 ! ! R15 R(7,10) 1.087 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0852 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.9145 -DE/DX = 0.0 ! ! A2 A(2,1,13) 118.5345 -DE/DX = 0.0 ! ! A3 A(5,1,13) 121.5495 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.5383 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9535 -DE/DX = 0.0 ! ! A6 A(3,2,8) 123.5076 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.462 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.104 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.2388 -DE/DX = 0.0 ! ! A10 A(3,4,16) 112.1653 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.6187 -DE/DX = 0.0 ! ! A12 A(14,4,16) 108.5947 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.0346 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.4821 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.4344 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0789 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.3471 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.3306 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.3219 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.7359 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0633 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.2008 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.5528 -DE/DX = 0.0 ! ! A24 A(2,8,9) 120.4679 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.9771 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 178.7716 -DE/DX = -0.0006 ! ! D2 D(5,1,2,8) -1.474 -DE/DX = 0.0005 ! ! D3 D(13,1,2,3) -0.8007 -DE/DX = -0.0006 ! ! D4 D(13,1,2,8) 178.9538 -DE/DX = 0.0005 ! ! D5 D(2,1,5,6) 1.0675 -DE/DX = -0.0002 ! ! D6 D(2,1,5,12) -179.7117 -DE/DX = -0.0001 ! ! D7 D(13,1,5,6) -179.3734 -DE/DX = -0.0001 ! ! D8 D(13,1,5,12) -0.1527 -DE/DX = -0.0001 ! ! D9 D(1,2,3,4) 144.0 -DE/DX = 0.0037 ! ! D10 D(8,2,3,4) -35.7449 -DE/DX = 0.0026 ! ! D11 D(1,2,8,7) 1.0237 -DE/DX = -0.0005 ! ! D12 D(1,2,8,9) -179.5265 -DE/DX = -0.0005 ! ! D13 D(3,2,8,7) -179.2397 -DE/DX = 0.0006 ! ! D14 D(3,2,8,9) 0.2101 -DE/DX = 0.0007 ! ! D15 D(2,3,4,14) -166.125 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -46.9717 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 75.4508 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) -0.2103 -DE/DX = -0.0001 ! ! D19 D(1,5,6,11) 179.5428 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) -179.426 -DE/DX = -0.0002 ! ! D21 D(12,5,6,11) 0.3271 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.242 -DE/DX = 0.0001 ! ! D23 D(5,6,7,10) 179.8589 -DE/DX = 0.0002 ! ! D24 D(11,6,7,8) -179.9951 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.1058 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) -0.1665 -DE/DX = 0.0002 ! ! D27 D(6,7,8,9) -179.619 -DE/DX = 0.0002 ! ! D28 D(10,7,8,2) 179.7335 -DE/DX = 0.0001 ! ! D29 D(10,7,8,9) 0.2809 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01598622 RMS(Int)= 0.00480396 Iteration 2 RMS(Cart)= 0.00019524 RMS(Int)= 0.00480175 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00480175 Iteration 1 RMS(Cart)= 0.00652601 RMS(Int)= 0.00196309 Iteration 2 RMS(Cart)= 0.00266668 RMS(Int)= 0.00218744 Iteration 3 RMS(Cart)= 0.00108989 RMS(Int)= 0.00238790 Iteration 4 RMS(Cart)= 0.00044550 RMS(Int)= 0.00248328 Iteration 5 RMS(Cart)= 0.00018211 RMS(Int)= 0.00252420 Iteration 6 RMS(Cart)= 0.00007445 RMS(Int)= 0.00254123 Iteration 7 RMS(Cart)= 0.00003043 RMS(Int)= 0.00254824 Iteration 8 RMS(Cart)= 0.00001244 RMS(Int)= 0.00255111 Iteration 9 RMS(Cart)= 0.00000509 RMS(Int)= 0.00255229 Iteration 10 RMS(Cart)= 0.00000208 RMS(Int)= 0.00255277 Iteration 11 RMS(Cart)= 0.00000085 RMS(Int)= 0.00255297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.194753 -0.761562 -0.418377 2 6 0 0.203814 -0.365753 0.864505 3 8 0 1.496800 -0.653305 1.220582 4 6 0 2.152668 0.253854 2.096858 5 6 0 -1.503192 -0.537975 -0.839172 6 6 0 -2.420628 0.096339 0.003685 7 6 0 -2.015112 0.498620 1.275925 8 6 0 -0.707951 0.271689 1.713758 9 1 0 -0.408082 0.582119 2.709423 10 1 0 -2.719044 0.992311 1.941074 11 1 0 -3.438766 0.275724 -0.329636 12 1 0 -1.804597 -0.850618 -1.835629 13 1 0 0.533888 -1.245190 -1.061635 14 1 0 3.214297 -0.000587 2.057201 15 1 0 2.010418 1.292805 1.772911 16 1 0 1.806483 0.151530 3.134306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400468 0.000000 3 O 2.357808 1.371600 0.000000 4 C 3.587181 2.387601 1.421605 0.000000 5 C 1.392506 2.417860 3.640857 4.755269 0.000000 6 C 2.422530 2.800400 4.170018 5.032020 1.398016 7 C 2.787907 2.416618 3.696420 4.254907 2.410441 8 C 2.424248 1.399599 2.441262 2.886213 2.793817 9 H 3.410883 2.162545 2.715050 2.653382 3.878969 10 H 3.874936 3.398006 4.582631 4.929824 3.398506 11 H 3.406972 3.886626 5.256052 6.095284 2.160597 12 H 2.146656 3.399932 4.503175 5.687202 1.086977 13 H 1.085631 2.142982 2.546771 3.852747 2.167796 14 H 4.281261 3.258661 2.018853 1.092414 5.561696 15 H 3.726251 2.615307 2.087155 1.097542 4.745544 16 H 4.178546 2.826327 2.099049 1.098459 5.217078 6 7 8 9 10 6 C 0.000000 7 C 1.394585 0.000000 8 C 2.426594 1.397092 0.000000 9 H 3.406955 2.155095 1.085190 0.000000 10 H 2.155295 1.087049 2.148364 2.469649 0.000000 11 H 1.086226 2.157382 3.410693 4.302883 2.487493 12 H 2.158541 3.398019 3.880767 4.965934 4.300709 13 H 3.415227 3.873301 3.397924 4.295026 4.960267 14 H 5.998225 5.310962 3.946659 3.726469 6.016965 15 H 4.918929 4.133112 2.904429 2.689102 4.741981 16 H 5.260448 4.263642 2.890463 2.295699 4.755115 11 12 13 14 15 11 H 0.000000 12 H 2.491420 0.000000 13 H 4.316363 2.494648 0.000000 14 H 7.073655 6.408275 4.296599 0.000000 15 H 5.928639 5.671875 4.081202 1.789696 0.000000 16 H 6.287047 6.224506 4.601766 1.779111 1.788154 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9752587 1.5554554 1.2122893 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0062361721 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.78D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.001720 0.008712 -0.012559 Rot= 0.999999 0.000359 -0.000818 -0.000712 Ang= 0.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.769189508 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000455947 -0.001865834 0.000586376 2 6 0.000343254 0.000730745 0.000848867 3 8 0.000718068 0.001909091 -0.003024787 4 6 -0.000680392 -0.001422300 0.001813954 5 6 0.000272606 0.000137788 0.000025537 6 6 -0.000153961 0.000013107 0.000145664 7 6 -0.000022846 0.000023543 -0.000181069 8 6 0.000136256 0.000583772 -0.000091322 9 1 -0.000126595 0.000038587 -0.000094312 10 1 0.000009865 -0.000005074 0.000008544 11 1 0.000008426 0.000011993 0.000003671 12 1 0.000029294 -0.000011781 0.000020396 13 1 -0.000002922 -0.000014472 -0.000016067 14 1 -0.000041870 -0.000004872 -0.000028428 15 1 0.000045878 -0.000033674 0.000050203 16 1 -0.000079117 -0.000090619 -0.000067226 ------------------------------------------------------------------- Cartesian Forces: Max 0.003024787 RMS 0.000722957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003275107 RMS 0.000544450 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 42 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00504 0.01710 0.02007 0.02087 0.02162 Eigenvalues --- 0.02262 0.02417 0.02516 0.02764 0.02864 Eigenvalues --- 0.09932 0.10180 0.12328 0.12567 0.14876 Eigenvalues --- 0.15530 0.15853 0.16021 0.18930 0.20019 Eigenvalues --- 0.20567 0.21159 0.22201 0.24325 0.27576 Eigenvalues --- 0.32905 0.33536 0.34411 0.34764 0.35167 Eigenvalues --- 0.35184 0.35303 0.35456 0.35767 0.38201 Eigenvalues --- 0.40923 0.42390 0.45653 0.47814 0.49530 Eigenvalues --- 0.498421000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.47782451D-05 EMin= 5.03704629D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00508710 RMS(Int)= 0.00003566 Iteration 2 RMS(Cart)= 0.00005098 RMS(Int)= 0.00001724 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001724 Iteration 1 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64650 -0.00001 0.00000 0.00077 0.00077 2.64727 R2 2.63145 -0.00017 0.00000 -0.00077 -0.00077 2.63068 R3 2.05154 0.00001 0.00000 -0.00002 -0.00002 2.05153 R4 2.59195 -0.00044 0.00000 -0.00177 -0.00177 2.59018 R5 2.64486 0.00017 0.00000 -0.00005 -0.00004 2.64482 R6 2.68644 -0.00024 0.00000 -0.00109 -0.00109 2.68536 R7 2.06436 -0.00004 0.00000 -0.00016 -0.00016 2.06420 R8 2.07405 -0.00005 0.00000 -0.00003 -0.00003 2.07402 R9 2.07579 -0.00003 0.00000 -0.00007 -0.00007 2.07572 R10 2.64187 0.00010 0.00000 0.00059 0.00059 2.64246 R11 2.05409 -0.00002 0.00000 -0.00002 -0.00002 2.05407 R12 2.63538 -0.00011 0.00000 -0.00063 -0.00064 2.63475 R13 2.05267 -0.00001 0.00000 -0.00005 -0.00005 2.05262 R14 2.64012 0.00005 0.00000 0.00059 0.00059 2.64071 R15 2.05422 0.00000 0.00000 0.00001 0.00001 2.05424 R16 2.05071 -0.00011 0.00000 -0.00032 -0.00032 2.05040 A1 2.09307 -0.00003 0.00000 -0.00004 -0.00003 2.09304 A2 2.06879 0.00003 0.00000 -0.00023 -0.00024 2.06855 A3 2.12131 0.00000 0.00000 0.00027 0.00026 2.12157 A4 2.03403 -0.00068 0.00000 -0.00289 -0.00297 2.03106 A5 2.09342 0.00002 0.00000 -0.00005 -0.00010 2.09332 A6 2.15564 0.00066 0.00000 0.00323 0.00315 2.15878 A7 2.05009 0.00060 0.00000 0.00280 0.00280 2.05289 A8 1.85183 -0.00002 0.00000 -0.00027 -0.00027 1.85157 A9 1.94156 0.00013 0.00000 0.00033 0.00033 1.94189 A10 1.95770 -0.00021 0.00000 -0.00100 -0.00100 1.95670 A11 1.91317 -0.00001 0.00000 0.00015 0.00015 1.91331 A12 1.89533 0.00007 0.00000 0.00061 0.00061 1.89594 A13 1.90297 0.00004 0.00000 0.00020 0.00020 1.90317 A14 2.10283 0.00010 0.00000 0.00029 0.00029 2.10312 A15 2.08448 -0.00008 0.00000 -0.00019 -0.00019 2.08428 A16 2.09581 -0.00002 0.00000 -0.00011 -0.00011 2.09570 A17 2.08296 -0.00005 0.00000 -0.00042 -0.00043 2.08253 A18 2.10021 0.00003 0.00000 0.00010 0.00010 2.10032 A19 2.10001 0.00002 0.00000 0.00032 0.00032 2.10033 A20 2.10726 0.00004 0.00000 0.00057 0.00056 2.10783 A21 2.09545 -0.00001 0.00000 0.00013 0.00013 2.09558 A22 2.08047 -0.00003 0.00000 -0.00069 -0.00069 2.07978 A23 2.08671 -0.00007 0.00000 -0.00044 -0.00043 2.08629 A24 2.10249 0.00015 0.00000 0.00141 0.00140 2.10390 A25 2.09395 -0.00008 0.00000 -0.00097 -0.00098 2.09297 D1 3.11055 -0.00019 0.00000 0.01240 0.01236 3.12292 D2 -0.01668 0.00028 0.00000 -0.00868 -0.00867 -0.02536 D3 -0.02491 -0.00026 0.00000 0.01304 0.01301 -0.01190 D4 3.13103 0.00021 0.00000 -0.00804 -0.00802 3.12301 D5 0.01512 -0.00014 0.00000 0.00278 0.00277 0.01789 D6 -3.13899 -0.00008 0.00000 0.00198 0.00198 -3.13702 D7 -3.13279 -0.00006 0.00000 0.00212 0.00210 -3.13069 D8 -0.00372 0.00000 0.00000 0.00131 0.00130 -0.00241 D9 2.57610 0.00328 0.00000 0.00000 0.00000 2.57610 D10 -0.58041 0.00278 0.00000 0.02187 0.02188 -0.55853 D11 0.00875 -0.00027 0.00000 0.00937 0.00937 0.01812 D12 -3.14139 -0.00020 0.00000 0.00899 0.00899 -3.13240 D13 -3.11744 0.00024 0.00000 -0.01320 -0.01323 -3.13067 D14 0.01561 0.00032 0.00000 -0.01358 -0.01360 0.00200 D15 -2.89937 -0.00003 0.00000 -0.00298 -0.00298 -2.90235 D16 -0.81978 0.00001 0.00000 -0.00278 -0.00278 -0.82256 D17 1.31693 0.00001 0.00000 -0.00300 -0.00301 1.31392 D18 -0.00556 -0.00002 0.00000 0.00237 0.00238 -0.00318 D19 3.13414 0.00003 0.00000 -0.00025 -0.00025 3.13389 D20 -3.13455 -0.00008 0.00000 0.00318 0.00318 -3.13137 D21 0.00515 -0.00003 0.00000 0.00056 0.00056 0.00570 D22 -0.00244 0.00003 0.00000 -0.00165 -0.00165 -0.00409 D23 -3.14097 0.00007 0.00000 -0.00357 -0.00357 3.13864 D24 3.14105 -0.00002 0.00000 0.00097 0.00098 -3.14116 D25 0.00252 0.00002 0.00000 -0.00095 -0.00095 0.00157 D26 0.00081 0.00012 0.00000 -0.00422 -0.00422 -0.00341 D27 -3.13228 0.00004 0.00000 -0.00385 -0.00386 -3.13614 D28 3.13936 0.00008 0.00000 -0.00231 -0.00231 3.13705 D29 0.00628 0.00001 0.00000 -0.00195 -0.00195 0.00432 Item Value Threshold Converged? Maximum Force 0.000678 0.000450 NO RMS Force 0.000194 0.000300 YES Maximum Displacement 0.019178 0.001800 NO RMS Displacement 0.005090 0.001200 NO Predicted change in Energy=-2.243794D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.195135 -0.764380 -0.416570 2 6 0 0.201746 -0.372886 0.868605 3 8 0 1.498226 -0.650241 1.216357 4 6 0 2.152231 0.253981 2.096122 5 6 0 -1.502451 -0.538869 -0.838478 6 6 0 -2.420457 0.096136 0.003751 7 6 0 -2.014905 0.499383 1.275305 8 6 0 -0.708096 0.271462 1.714664 9 1 0 -0.408709 0.586530 2.708835 10 1 0 -2.717768 0.996544 1.939009 11 1 0 -3.437874 0.277189 -0.330783 12 1 0 -1.802794 -0.849808 -1.835779 13 1 0 0.534284 -1.246727 -1.059890 14 1 0 3.214992 0.005792 2.050067 15 1 0 2.002690 1.294514 1.780702 16 1 0 1.810263 0.141382 3.133865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400876 0.000000 3 O 2.355196 1.370663 0.000000 4 C 3.586197 2.388337 1.421030 0.000000 5 C 1.392098 2.417844 3.638518 4.753650 0.000000 6 C 2.422647 2.800697 4.169361 5.031144 1.398327 7 C 2.787669 2.416568 3.696918 4.254291 2.410115 8 C 2.424511 1.399576 2.442479 2.885703 2.793953 9 H 3.411557 2.163234 2.719098 2.654133 3.878946 10 H 3.874698 3.397745 4.583529 4.928791 3.398372 11 H 3.406989 3.886896 5.255364 6.094233 2.160918 12 H 2.146164 3.399901 4.500232 5.685105 1.086967 13 H 1.085621 2.143192 2.542888 3.851012 2.167574 14 H 4.278601 3.258666 2.018102 1.092328 5.558293 15 H 3.727933 2.618309 2.086873 1.097525 4.744198 16 H 4.177034 2.825456 2.097825 1.098421 5.216927 6 7 8 9 10 6 C 0.000000 7 C 1.394248 0.000000 8 C 2.426962 1.397403 0.000000 9 H 3.406625 2.154639 1.085023 0.000000 10 H 2.155076 1.087056 2.148222 2.468298 0.000000 11 H 1.086199 2.157250 3.411096 4.302419 2.487566 12 H 2.158748 3.397669 3.880884 4.965889 4.300608 13 H 3.415423 3.873035 3.398023 4.295737 4.959991 14 H 5.996154 5.309964 3.946352 3.728598 6.015943 15 H 4.915069 4.126589 2.898164 2.679090 4.732502 16 H 5.262951 4.267824 2.893645 2.302748 4.760468 11 12 13 14 15 11 H 0.000000 12 H 2.491710 0.000000 13 H 4.316475 2.494290 0.000000 14 H 7.071260 6.403907 4.292649 0.000000 15 H 5.923939 5.670869 4.084493 1.789703 0.000000 16 H 6.290085 6.223664 4.598103 1.779400 1.788237 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9735658 1.5562781 1.2126209 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0430789214 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.79D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000355 -0.001471 -0.000151 Rot= 1.000000 0.000171 -0.000116 -0.000037 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.769211664 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000782373 -0.002322085 0.000963199 2 6 0.000712486 0.002728774 -0.000411143 3 8 0.000942990 0.001003242 -0.002579067 4 6 -0.000868048 -0.001420964 0.002011246 5 6 0.000001547 0.000009806 -0.000005158 6 6 -0.000002685 -0.000008535 -0.000018951 7 6 0.000023584 0.000004976 0.000017073 8 6 -0.000031651 0.000000874 -0.000011088 9 1 0.000010952 -0.000012451 0.000009003 10 1 -0.000005385 -0.000004684 -0.000003658 11 1 -0.000000210 0.000008848 0.000005433 12 1 0.000005040 0.000005863 -0.000003075 13 1 -0.000002637 0.000003218 -0.000009959 14 1 -0.000000068 0.000000241 0.000004311 15 1 0.000005314 0.000002773 0.000017520 16 1 -0.000008856 0.000000102 0.000014311 ------------------------------------------------------------------- Cartesian Forces: Max 0.002728774 RMS 0.000796134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003690415 RMS 0.000573738 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 42 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.22D-05 DEPred=-2.24D-05 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 4.03D-02 DXNew= 6.1328D-01 1.2102D-01 Trust test= 9.87D-01 RLast= 4.03D-02 DXMaxT set to 3.65D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00503 0.01710 0.02009 0.02084 0.02163 Eigenvalues --- 0.02263 0.02426 0.02525 0.02764 0.02861 Eigenvalues --- 0.09933 0.10181 0.12339 0.12574 0.14873 Eigenvalues --- 0.15545 0.15870 0.16028 0.18910 0.20018 Eigenvalues --- 0.20569 0.21166 0.22207 0.24319 0.27709 Eigenvalues --- 0.32933 0.33542 0.34414 0.34768 0.35167 Eigenvalues --- 0.35183 0.35303 0.35456 0.35796 0.38199 Eigenvalues --- 0.40917 0.42382 0.45654 0.47830 0.49535 Eigenvalues --- 0.498331000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.17644365D-08 EMin= 5.03284890D-03 Quartic linear search produced a step of -0.01168. Iteration 1 RMS(Cart)= 0.00025455 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64727 0.00000 -0.00001 -0.00002 -0.00003 2.64724 R2 2.63068 -0.00001 0.00001 0.00000 0.00000 2.63069 R3 2.05153 0.00000 0.00000 0.00001 0.00001 2.05154 R4 2.59018 0.00001 0.00002 0.00002 0.00004 2.59021 R5 2.64482 0.00000 0.00000 0.00003 0.00004 2.64485 R6 2.68536 -0.00003 0.00001 -0.00011 -0.00010 2.68526 R7 2.06420 0.00000 0.00000 0.00000 0.00000 2.06420 R8 2.07402 0.00000 0.00000 0.00001 0.00001 2.07403 R9 2.07572 0.00001 0.00000 0.00004 0.00004 2.07576 R10 2.64246 -0.00001 -0.00001 -0.00002 -0.00003 2.64242 R11 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R12 2.63475 0.00001 0.00001 0.00003 0.00004 2.63479 R13 2.05262 0.00000 0.00000 0.00000 0.00000 2.05262 R14 2.64071 -0.00001 -0.00001 -0.00005 -0.00005 2.64066 R15 2.05424 0.00000 0.00000 0.00000 0.00000 2.05423 R16 2.05040 0.00001 0.00000 0.00002 0.00002 2.05042 A1 2.09304 0.00001 0.00000 0.00006 0.00006 2.09310 A2 2.06855 0.00000 0.00000 0.00005 0.00005 2.06861 A3 2.12157 -0.00002 0.00000 -0.00011 -0.00011 2.12146 A4 2.03106 0.00004 0.00003 0.00013 0.00017 2.03122 A5 2.09332 -0.00001 0.00000 -0.00008 -0.00008 2.09324 A6 2.15878 -0.00003 -0.00004 -0.00005 -0.00009 2.15870 A7 2.05289 -0.00002 -0.00003 -0.00003 -0.00007 2.05283 A8 1.85157 0.00001 0.00000 0.00004 0.00004 1.85161 A9 1.94189 0.00002 0.00000 0.00011 0.00011 1.94200 A10 1.95670 0.00000 0.00001 0.00003 0.00004 1.95674 A11 1.91331 -0.00001 0.00000 -0.00005 -0.00005 1.91326 A12 1.89594 0.00000 -0.00001 -0.00001 -0.00002 1.89592 A13 1.90317 -0.00002 0.00000 -0.00012 -0.00012 1.90304 A14 2.10312 0.00000 0.00000 0.00000 0.00000 2.10312 A15 2.08428 -0.00001 0.00000 -0.00005 -0.00005 2.08424 A16 2.09570 0.00001 0.00000 0.00005 0.00005 2.09575 A17 2.08253 0.00000 0.00001 -0.00003 -0.00002 2.08250 A18 2.10032 0.00001 0.00000 0.00007 0.00007 2.10039 A19 2.10033 -0.00001 0.00000 -0.00005 -0.00005 2.10028 A20 2.10783 0.00000 -0.00001 0.00001 0.00000 2.10783 A21 2.09558 -0.00001 0.00000 -0.00006 -0.00006 2.09552 A22 2.07978 0.00001 0.00001 0.00006 0.00006 2.07984 A23 2.08629 0.00001 0.00000 0.00004 0.00005 2.08634 A24 2.10390 -0.00001 -0.00002 -0.00010 -0.00012 2.10378 A25 2.09297 0.00001 0.00001 0.00005 0.00007 2.09303 D1 3.12292 -0.00056 -0.00014 0.00013 -0.00001 3.12290 D2 -0.02536 0.00053 0.00010 0.00004 0.00014 -0.02522 D3 -0.01190 -0.00064 -0.00015 0.00012 -0.00003 -0.01193 D4 3.12301 0.00045 0.00009 0.00003 0.00013 3.12313 D5 0.01789 -0.00021 -0.00003 -0.00003 -0.00006 0.01783 D6 -3.13702 -0.00014 -0.00002 0.00005 0.00002 -3.13699 D7 -3.13069 -0.00012 -0.00002 -0.00002 -0.00004 -3.13073 D8 -0.00241 -0.00006 -0.00002 0.00006 0.00004 -0.00237 D9 2.57610 0.00369 0.00000 0.00000 0.00000 2.57611 D10 -0.55853 0.00255 -0.00026 0.00009 -0.00016 -0.55869 D11 0.01812 -0.00054 -0.00011 -0.00004 -0.00015 0.01797 D12 -3.13240 -0.00048 -0.00011 -0.00013 -0.00024 -3.13263 D13 -3.13067 0.00064 0.00015 -0.00014 0.00002 -3.13065 D14 0.00200 0.00070 0.00016 -0.00023 -0.00007 0.00193 D15 -2.90235 0.00000 0.00003 -0.00049 -0.00045 -2.90280 D16 -0.82256 0.00000 0.00003 -0.00046 -0.00043 -0.82299 D17 1.31392 -0.00001 0.00004 -0.00051 -0.00048 1.31344 D18 -0.00318 -0.00011 -0.00003 0.00002 -0.00001 -0.00319 D19 3.13389 0.00003 0.00000 -0.00002 -0.00002 3.13387 D20 -3.13137 -0.00017 -0.00004 -0.00006 -0.00009 -3.13146 D21 0.00570 -0.00003 -0.00001 -0.00009 -0.00010 0.00560 D22 -0.00409 0.00010 0.00002 -0.00002 0.00000 -0.00409 D23 3.13864 0.00018 0.00004 0.00004 0.00008 3.13872 D24 -3.14116 -0.00004 -0.00001 0.00002 0.00001 -3.14115 D25 0.00157 0.00004 0.00001 0.00008 0.00009 0.00166 D26 -0.00341 0.00022 0.00005 0.00003 0.00008 -0.00333 D27 -3.13614 0.00016 0.00005 0.00012 0.00017 -3.13598 D28 3.13705 0.00014 0.00003 -0.00003 -0.00001 3.13705 D29 0.00432 0.00008 0.00002 0.00006 0.00008 0.00441 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000931 0.001800 YES RMS Displacement 0.000254 0.001200 YES Predicted change in Energy=-2.365232D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4009 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3921 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0856 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3707 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3996 -DE/DX = 0.0 ! ! R6 R(3,4) 1.421 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0923 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0975 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0984 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3983 -DE/DX = 0.0 ! ! R11 R(5,12) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3942 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0862 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3974 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0871 -DE/DX = 0.0 ! ! R16 R(8,9) 1.085 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.9224 -DE/DX = 0.0 ! ! A2 A(2,1,13) 118.5193 -DE/DX = 0.0 ! ! A3 A(5,1,13) 121.5572 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.371 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9385 -DE/DX = 0.0 ! ! A6 A(3,2,8) 123.6893 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.6222 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.0869 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.2623 -DE/DX = 0.0 ! ! A10 A(3,4,16) 112.1104 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.6248 -DE/DX = 0.0 ! ! A12 A(14,4,16) 108.6292 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.0434 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.5001 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.4206 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0749 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.3201 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.3394 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.34 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.7697 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0679 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.1624 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.5356 -DE/DX = 0.0 ! ! A24 A(2,8,9) 120.5444 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.9181 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 178.9299 -DE/DX = -0.0006 ! ! D2 D(5,1,2,8) -1.453 -DE/DX = 0.0005 ! ! D3 D(13,1,2,3) -0.6819 -DE/DX = -0.0006 ! ! D4 D(13,1,2,8) 178.9352 -DE/DX = 0.0005 ! ! D5 D(2,1,5,6) 1.0252 -DE/DX = -0.0002 ! ! D6 D(2,1,5,12) -179.7379 -DE/DX = -0.0001 ! ! D7 D(13,1,5,6) -179.3751 -DE/DX = -0.0001 ! ! D8 D(13,1,5,12) -0.1381 -DE/DX = -0.0001 ! ! D9 D(1,2,3,4) 147.5999 -DE/DX = 0.0037 ! ! D10 D(8,2,3,4) -32.0013 -DE/DX = 0.0025 ! ! D11 D(1,2,8,7) 1.038 -DE/DX = -0.0005 ! ! D12 D(1,2,8,9) -179.473 -DE/DX = -0.0005 ! ! D13 D(3,2,8,7) -179.3743 -DE/DX = 0.0006 ! ! D14 D(3,2,8,9) 0.1147 -DE/DX = 0.0007 ! ! D15 D(2,3,4,14) -166.2925 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -47.1294 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 75.2822 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) -0.1822 -DE/DX = -0.0001 ! ! D19 D(1,5,6,11) 179.5586 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) -179.4142 -DE/DX = -0.0002 ! ! D21 D(12,5,6,11) 0.3266 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.2342 -DE/DX = 0.0001 ! ! D23 D(5,6,7,10) 179.8308 -DE/DX = 0.0002 ! ! D24 D(11,6,7,8) -179.975 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.09 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) -0.1955 -DE/DX = 0.0002 ! ! D27 D(6,7,8,9) -179.6877 -DE/DX = 0.0002 ! ! D28 D(10,7,8,2) 179.74 -DE/DX = 0.0001 ! ! D29 D(10,7,8,9) 0.2478 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01593375 RMS(Int)= 0.00480375 Iteration 2 RMS(Cart)= 0.00019736 RMS(Int)= 0.00480152 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00480152 Iteration 1 RMS(Cart)= 0.00650436 RMS(Int)= 0.00196278 Iteration 2 RMS(Cart)= 0.00265763 RMS(Int)= 0.00218710 Iteration 3 RMS(Cart)= 0.00108608 RMS(Int)= 0.00238749 Iteration 4 RMS(Cart)= 0.00044390 RMS(Int)= 0.00248283 Iteration 5 RMS(Cart)= 0.00018144 RMS(Int)= 0.00252372 Iteration 6 RMS(Cart)= 0.00007416 RMS(Int)= 0.00254075 Iteration 7 RMS(Cart)= 0.00003031 RMS(Int)= 0.00254775 Iteration 8 RMS(Cart)= 0.00001239 RMS(Int)= 0.00255062 Iteration 9 RMS(Cart)= 0.00000506 RMS(Int)= 0.00255180 Iteration 10 RMS(Cart)= 0.00000207 RMS(Int)= 0.00255228 Iteration 11 RMS(Cart)= 0.00000085 RMS(Int)= 0.00255248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.197685 -0.763349 -0.426386 2 6 0 0.211361 -0.350807 0.848372 3 8 0 1.509496 -0.627330 1.190649 4 6 0 2.148753 0.247068 2.110511 5 6 0 -1.510524 -0.550235 -0.837462 6 6 0 -2.423564 0.089335 0.006644 7 6 0 -2.008000 0.507684 1.270073 8 6 0 -0.695533 0.292213 1.698668 9 1 0 -0.389035 0.616639 2.687665 10 1 0 -2.707782 1.005907 1.936230 11 1 0 -3.445522 0.260266 -0.319278 12 1 0 -1.819416 -0.875522 -1.827559 13 1 0 0.527274 -1.250833 -1.070890 14 1 0 3.214541 0.013148 2.059790 15 1 0 1.988709 1.298119 1.837751 16 1 0 1.803169 0.087698 3.141002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400899 0.000000 3 O 2.355370 1.370683 0.000000 4 C 3.600355 2.388291 1.421045 0.000000 5 C 1.392102 2.417994 3.638639 4.766187 0.000000 6 C 2.422628 2.800904 4.169465 5.035595 1.398288 7 C 2.787604 2.416692 3.696937 4.248865 2.410058 8 C 2.424441 1.399619 2.442497 2.874302 2.793901 9 H 3.411494 2.163198 2.718996 2.628699 3.878898 10 H 3.874637 3.397868 4.583535 4.918551 3.398290 11 H 3.407009 3.887109 5.255465 6.099177 2.160936 12 H 2.146132 3.399999 4.500315 5.702190 1.086977 13 H 1.085629 2.143225 2.543241 3.872237 2.167474 14 H 4.292703 3.258694 2.018117 1.092335 5.571149 15 H 3.762483 2.618548 2.087041 1.097597 4.776798 16 H 4.177793 2.825295 2.097948 1.098517 5.216866 6 7 8 9 10 6 C 0.000000 7 C 1.394260 0.000000 8 C 2.426973 1.397387 0.000000 9 H 3.406645 2.154642 1.085039 0.000000 10 H 2.155038 1.087055 2.148242 2.468354 0.000000 11 H 1.086205 2.157249 3.411095 4.302420 2.487481 12 H 2.158760 3.397668 3.880849 4.965862 4.300591 13 H 3.415344 3.872997 3.398043 4.295790 4.959964 14 H 6.000787 5.305012 3.936618 3.707316 6.006226 15 H 4.927704 4.113481 2.869903 2.615423 4.706603 16 H 5.262079 4.266354 2.892346 2.300229 4.758494 11 12 13 14 15 11 H 0.000000 12 H 2.491816 0.000000 13 H 4.316416 2.494065 0.000000 14 H 7.076544 6.421989 4.315114 0.000000 15 H 5.938079 5.714983 4.134385 1.789725 0.000000 16 H 6.289045 6.223947 4.599958 1.779480 1.788297 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9867640 1.5565476 1.2099017 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0444203491 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.79D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.001687 0.009362 -0.012234 Rot= 0.999999 0.000349 -0.000813 -0.000763 Ang= 0.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.769575963 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000440482 -0.001796015 0.000595864 2 6 0.000330449 0.000633853 0.000788613 3 8 0.000686851 0.002027914 -0.002811982 4 6 -0.000626187 -0.001480578 0.001664859 5 6 0.000266315 0.000152336 0.000006398 6 6 -0.000143949 0.000012488 0.000145793 7 6 -0.000026804 0.000027410 -0.000185919 8 6 0.000130279 0.000556111 -0.000084026 9 1 -0.000122846 0.000026841 -0.000079304 10 1 0.000008977 -0.000005432 0.000007505 11 1 0.000007479 0.000008367 0.000004788 12 1 0.000027882 -0.000014535 0.000020341 13 1 -0.000005001 -0.000021936 -0.000013970 14 1 -0.000039758 0.000002917 -0.000032204 15 1 0.000074123 -0.000040129 0.000045752 16 1 -0.000127328 -0.000089611 -0.000072507 ------------------------------------------------------------------- Cartesian Forces: Max 0.002811982 RMS 0.000697115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003154365 RMS 0.000523826 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 43 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00503 0.01710 0.02009 0.02084 0.02163 Eigenvalues --- 0.02263 0.02426 0.02524 0.02764 0.02861 Eigenvalues --- 0.09933 0.10181 0.12339 0.12575 0.14873 Eigenvalues --- 0.15545 0.15870 0.16028 0.18910 0.20019 Eigenvalues --- 0.20570 0.21160 0.22207 0.24321 0.27709 Eigenvalues --- 0.32933 0.33542 0.34413 0.34768 0.35167 Eigenvalues --- 0.35183 0.35303 0.35456 0.35796 0.38199 Eigenvalues --- 0.40917 0.42382 0.45653 0.47830 0.49537 Eigenvalues --- 0.498321000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.21067217D-05 EMin= 5.03282400D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00319770 RMS(Int)= 0.00002711 Iteration 2 RMS(Cart)= 0.00004433 RMS(Int)= 0.00001568 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001568 Iteration 1 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64731 -0.00001 0.00000 0.00071 0.00071 2.64803 R2 2.63069 -0.00016 0.00000 -0.00074 -0.00074 2.62995 R3 2.05154 0.00001 0.00000 0.00000 0.00000 2.05154 R4 2.59022 -0.00042 0.00000 -0.00155 -0.00155 2.58867 R5 2.64490 0.00017 0.00000 0.00001 0.00002 2.64491 R6 2.68539 -0.00027 0.00000 -0.00131 -0.00131 2.68407 R7 2.06421 -0.00004 0.00000 -0.00018 -0.00018 2.06403 R8 2.07416 -0.00006 0.00000 0.00001 0.00001 2.07417 R9 2.07590 -0.00002 0.00000 -0.00003 -0.00003 2.07587 R10 2.64238 0.00010 0.00000 0.00052 0.00052 2.64290 R11 2.05409 -0.00002 0.00000 -0.00002 -0.00002 2.05407 R12 2.63477 -0.00011 0.00000 -0.00056 -0.00057 2.63420 R13 2.05263 -0.00001 0.00000 -0.00005 -0.00005 2.05258 R14 2.64068 0.00006 0.00000 0.00052 0.00052 2.64120 R15 2.05424 0.00000 0.00000 0.00001 0.00001 2.05425 R16 2.05043 -0.00010 0.00000 -0.00029 -0.00029 2.05013 A1 2.09322 -0.00003 0.00000 0.00007 0.00008 2.09330 A2 2.06856 0.00003 0.00000 -0.00019 -0.00020 2.06836 A3 2.12139 0.00000 0.00000 0.00012 0.00012 2.12151 A4 2.03125 -0.00063 0.00000 -0.00275 -0.00282 2.02842 A5 2.09314 0.00001 0.00000 -0.00012 -0.00016 2.09298 A6 2.15873 0.00062 0.00000 0.00310 0.00303 2.16176 A7 2.05279 0.00053 0.00000 0.00257 0.00257 2.05536 A8 1.85156 -0.00001 0.00000 -0.00027 -0.00027 1.85129 A9 1.94204 0.00014 0.00000 0.00049 0.00049 1.94253 A10 1.95675 -0.00026 0.00000 -0.00091 -0.00091 1.95584 A11 1.91325 -0.00003 0.00000 -0.00007 -0.00007 1.91318 A12 1.89593 0.00011 0.00000 0.00072 0.00072 1.89665 A13 1.90305 0.00005 0.00000 0.00005 0.00005 1.90309 A14 2.10314 0.00009 0.00000 0.00024 0.00023 2.10338 A15 2.08421 -0.00007 0.00000 -0.00023 -0.00023 2.08399 A16 2.09577 -0.00001 0.00000 -0.00001 -0.00001 2.09575 A17 2.08248 -0.00004 0.00000 -0.00043 -0.00043 2.08205 A18 2.10040 0.00003 0.00000 0.00020 0.00021 2.10061 A19 2.10030 0.00002 0.00000 0.00022 0.00022 2.10052 A20 2.10785 0.00004 0.00000 0.00060 0.00060 2.10844 A21 2.09550 -0.00001 0.00000 0.00000 0.00000 2.09551 A22 2.07983 -0.00003 0.00000 -0.00060 -0.00060 2.07924 A23 2.08643 -0.00007 0.00000 -0.00043 -0.00042 2.08601 A24 2.10375 0.00015 0.00000 0.00138 0.00137 2.10512 A25 2.09297 -0.00008 0.00000 -0.00095 -0.00095 2.09202 D1 3.11331 -0.00017 0.00000 0.01217 0.01213 3.12544 D2 -0.01619 0.00028 0.00000 -0.00784 -0.00783 -0.02402 D3 -0.02287 -0.00024 0.00000 0.01281 0.01278 -0.01010 D4 3.13081 0.00021 0.00000 -0.00720 -0.00719 3.12362 D5 0.01433 -0.00014 0.00000 0.00240 0.00240 0.01673 D6 -3.13944 -0.00007 0.00000 0.00197 0.00197 -3.13747 D7 -3.13284 -0.00007 0.00000 0.00175 0.00173 -3.13111 D8 -0.00343 0.00000 0.00000 0.00132 0.00131 -0.00212 D9 2.63894 0.00315 0.00000 0.00000 0.00000 2.63894 D10 -0.51525 0.00268 0.00000 0.02081 0.02081 -0.49444 D11 0.00886 -0.00027 0.00000 0.00854 0.00854 0.01740 D12 -3.14067 -0.00020 0.00000 0.00814 0.00814 -3.13252 D13 -3.11971 0.00023 0.00000 -0.01296 -0.01299 -3.13270 D14 0.01395 0.00030 0.00000 -0.01336 -0.01339 0.00056 D15 -2.90279 -0.00006 0.00000 -0.00953 -0.00953 -2.91232 D16 -0.82301 -0.00002 0.00000 -0.00950 -0.00950 -0.83251 D17 1.31346 -0.00004 0.00000 -0.00974 -0.00974 1.30372 D18 -0.00508 -0.00002 0.00000 0.00228 0.00228 -0.00280 D19 3.13441 0.00003 0.00000 -0.00017 -0.00017 3.13424 D20 -3.13442 -0.00008 0.00000 0.00271 0.00271 -3.13171 D21 0.00508 -0.00004 0.00000 0.00026 0.00026 0.00533 D22 -0.00230 0.00003 0.00000 -0.00154 -0.00154 -0.00384 D23 -3.14137 0.00007 0.00000 -0.00332 -0.00332 3.13849 D24 3.14139 -0.00002 0.00000 0.00091 0.00091 -3.14088 D25 0.00232 0.00002 0.00000 -0.00087 -0.00087 0.00145 D26 0.00038 0.00012 0.00000 -0.00386 -0.00387 -0.00349 D27 -3.13333 0.00005 0.00000 -0.00347 -0.00349 -3.13682 D28 3.13947 0.00008 0.00000 -0.00210 -0.00210 3.13737 D29 0.00576 0.00001 0.00000 -0.00171 -0.00172 0.00404 Item Value Threshold Converged? Maximum Force 0.000634 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.012131 0.001800 NO RMS Displacement 0.003200 0.001200 NO Predicted change in Energy=-2.110289D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.198033 -0.765351 -0.424736 2 6 0 0.209454 -0.357227 0.852356 3 8 0 1.511045 -0.623517 1.186236 4 6 0 2.148808 0.247509 2.109256 5 6 0 -1.509868 -0.550632 -0.836856 6 6 0 -2.423660 0.088836 0.006967 7 6 0 -2.008179 0.507565 1.269966 8 6 0 -0.695979 0.291423 1.699943 9 1 0 -0.390184 0.619688 2.687721 10 1 0 -2.707231 1.008429 1.934918 11 1 0 -3.445038 0.261192 -0.319931 12 1 0 -1.817647 -0.874181 -1.827858 13 1 0 0.527698 -1.251272 -1.069554 14 1 0 3.214818 0.015390 2.057024 15 1 0 1.987220 1.299627 1.841548 16 1 0 1.803021 0.082522 3.138779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401276 0.000000 3 O 2.352933 1.369863 0.000000 4 C 3.599258 2.388848 1.420350 0.000000 5 C 1.391711 2.418039 3.636499 4.764716 0.000000 6 C 2.422689 2.801240 4.168936 5.035103 1.398561 7 C 2.787285 2.416642 3.697471 4.248832 2.409729 8 C 2.424661 1.399629 2.443760 2.874418 2.794069 9 H 3.412132 2.163907 2.722993 2.630517 3.878915 10 H 3.874318 3.397648 4.584499 4.918385 3.398100 11 H 3.407025 3.887417 5.254903 6.098545 2.161284 12 H 2.145634 3.399989 4.497531 5.700160 1.086967 13 H 1.085631 2.143439 2.539613 3.870294 2.167192 14 H 4.291415 3.259184 2.017255 1.092239 5.569343 15 H 3.765037 2.623759 2.086781 1.097602 4.777753 16 H 4.173936 2.821447 2.096704 1.098502 5.213616 6 7 8 9 10 6 C 0.000000 7 C 1.393960 0.000000 8 C 2.427363 1.397664 0.000000 9 H 3.406357 2.154183 1.084884 0.000000 10 H 2.154775 1.087060 2.148126 2.467091 0.000000 11 H 1.086177 2.157090 3.411470 4.301932 2.487381 12 H 2.158990 3.397357 3.880999 4.965858 4.300472 13 H 3.415451 3.872664 3.398147 4.296523 4.959623 14 H 6.000047 5.304846 3.936755 3.709313 6.005973 15 H 4.928241 4.113062 2.869858 2.613499 4.704401 16 H 5.260524 4.265954 2.891174 2.302640 4.759092 11 12 13 14 15 11 H 0.000000 12 H 2.492251 0.000000 13 H 4.316493 2.493565 0.000000 14 H 7.075593 6.419451 4.312834 0.000000 15 H 5.937993 5.715504 4.136641 1.789607 0.000000 16 H 6.287823 6.220289 4.595163 1.779852 1.788319 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9855882 1.5571493 1.2101487 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0756394306 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.80D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000580 -0.000675 -0.000135 Rot= 1.000000 0.000037 -0.000164 -0.000158 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.769596893 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000713442 -0.002227337 0.000942939 2 6 0.000646388 0.002548845 -0.000447654 3 8 0.000849882 0.001116758 -0.002414350 4 6 -0.000785826 -0.001436933 0.001920237 5 6 -0.000002999 0.000006925 -0.000007126 6 6 0.000003871 0.000004657 0.000001433 7 6 -0.000003359 0.000001521 -0.000002555 8 6 0.000004955 -0.000006945 -0.000005067 9 1 0.000007525 -0.000006600 0.000007613 10 1 0.000000173 -0.000005886 0.000004374 11 1 0.000000069 0.000002967 -0.000002086 12 1 0.000001168 0.000009854 -0.000003436 13 1 0.000000942 0.000007395 -0.000003649 14 1 0.000000527 -0.000001439 0.000003130 15 1 0.000003466 -0.000004058 0.000005238 16 1 -0.000013341 -0.000009723 0.000000959 ------------------------------------------------------------------- Cartesian Forces: Max 0.002548845 RMS 0.000758880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003545442 RMS 0.000551184 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 43 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.09D-05 DEPred=-2.11D-05 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 4.16D-02 DXNew= 6.1328D-01 1.2485D-01 Trust test= 9.92D-01 RLast= 4.16D-02 DXMaxT set to 3.65D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00500 0.01710 0.02009 0.02084 0.02162 Eigenvalues --- 0.02263 0.02428 0.02533 0.02764 0.02860 Eigenvalues --- 0.09933 0.10183 0.12342 0.12575 0.14877 Eigenvalues --- 0.15547 0.15873 0.16029 0.18908 0.20008 Eigenvalues --- 0.20573 0.21165 0.22217 0.24340 0.27897 Eigenvalues --- 0.32966 0.33542 0.34421 0.34774 0.35167 Eigenvalues --- 0.35183 0.35303 0.35456 0.35835 0.38204 Eigenvalues --- 0.40920 0.42393 0.45653 0.47826 0.49558 Eigenvalues --- 0.498291000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.61094981D-08 EMin= 5.00037426D-03 Quartic linear search produced a step of -0.00703. Iteration 1 RMS(Cart)= 0.00044394 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64803 0.00000 -0.00001 -0.00001 -0.00002 2.64801 R2 2.62995 0.00000 0.00001 0.00000 0.00001 2.62996 R3 2.05154 0.00000 0.00000 0.00000 0.00000 2.05154 R4 2.58867 -0.00001 0.00001 0.00001 0.00002 2.58869 R5 2.64491 -0.00001 0.00000 0.00000 0.00000 2.64492 R6 2.68407 0.00001 0.00001 0.00003 0.00004 2.68411 R7 2.06403 0.00000 0.00000 -0.00001 0.00000 2.06403 R8 2.07417 0.00000 0.00000 0.00001 0.00001 2.07418 R9 2.07587 0.00000 0.00000 0.00000 0.00000 2.07587 R10 2.64290 0.00000 0.00000 -0.00001 -0.00001 2.64288 R11 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R12 2.63420 0.00000 0.00000 0.00000 0.00001 2.63421 R13 2.05258 0.00000 0.00000 0.00000 0.00000 2.05258 R14 2.64120 0.00000 0.00000 -0.00001 -0.00001 2.64119 R15 2.05425 0.00000 0.00000 0.00000 0.00000 2.05425 R16 2.05013 0.00001 0.00000 0.00001 0.00001 2.05014 A1 2.09330 0.00000 0.00000 0.00002 0.00002 2.09332 A2 2.06836 0.00000 0.00000 -0.00001 -0.00001 2.06835 A3 2.12151 0.00000 0.00000 -0.00001 -0.00001 2.12149 A4 2.02842 0.00004 0.00002 0.00009 0.00011 2.02853 A5 2.09298 0.00000 0.00000 -0.00003 -0.00003 2.09295 A6 2.16176 -0.00003 -0.00002 -0.00006 -0.00008 2.16168 A7 2.05536 -0.00006 -0.00002 -0.00015 -0.00017 2.05519 A8 1.85129 0.00001 0.00000 0.00002 0.00002 1.85132 A9 1.94253 0.00000 0.00000 0.00000 0.00000 1.94253 A10 1.95584 -0.00001 0.00001 -0.00003 -0.00002 1.95582 A11 1.91318 0.00000 0.00000 -0.00003 -0.00003 1.91315 A12 1.89665 0.00001 -0.00001 0.00004 0.00003 1.89669 A13 1.90309 0.00000 0.00000 -0.00001 -0.00001 1.90308 A14 2.10338 0.00000 0.00000 0.00000 -0.00001 2.10337 A15 2.08399 0.00000 0.00000 0.00000 0.00000 2.08399 A16 2.09575 0.00000 0.00000 0.00001 0.00001 2.09576 A17 2.08205 0.00000 0.00000 0.00000 0.00000 2.08205 A18 2.10061 0.00000 0.00000 0.00000 0.00000 2.10060 A19 2.10052 0.00000 0.00000 0.00000 0.00000 2.10053 A20 2.10844 0.00000 0.00000 -0.00001 -0.00001 2.10843 A21 2.09551 0.00000 0.00000 0.00000 0.00000 2.09551 A22 2.07924 0.00000 0.00000 0.00000 0.00001 2.07925 A23 2.08601 0.00000 0.00000 0.00002 0.00002 2.08604 A24 2.10512 -0.00001 -0.00001 -0.00003 -0.00004 2.10508 A25 2.09202 0.00000 0.00001 0.00001 0.00002 2.09204 D1 3.12544 -0.00054 -0.00009 0.00004 -0.00005 3.12539 D2 -0.02402 0.00051 0.00006 -0.00002 0.00003 -0.02399 D3 -0.01010 -0.00062 -0.00009 0.00003 -0.00006 -0.01016 D4 3.12362 0.00043 0.00005 -0.00003 0.00002 3.12364 D5 0.01673 -0.00020 -0.00002 -0.00002 -0.00004 0.01668 D6 -3.13747 -0.00014 -0.00001 0.00001 0.00000 -3.13747 D7 -3.13111 -0.00012 -0.00001 -0.00002 -0.00003 -3.13114 D8 -0.00212 -0.00006 -0.00001 0.00002 0.00001 -0.00210 D9 2.63894 0.00355 0.00000 0.00000 0.00000 2.63894 D10 -0.49444 0.00245 -0.00015 0.00006 -0.00009 -0.49452 D11 0.01740 -0.00051 -0.00006 0.00005 -0.00001 0.01739 D12 -3.13252 -0.00045 -0.00006 0.00002 -0.00004 -3.13257 D13 -3.13270 0.00062 0.00009 -0.00001 0.00008 -3.13262 D14 0.00056 0.00068 0.00009 -0.00005 0.00005 0.00061 D15 -2.91232 -0.00001 0.00007 -0.00103 -0.00096 -2.91328 D16 -0.83251 0.00000 0.00007 -0.00105 -0.00098 -0.83350 D17 1.30372 -0.00001 0.00007 -0.00108 -0.00101 1.30271 D18 -0.00280 -0.00011 -0.00002 0.00004 0.00002 -0.00278 D19 3.13424 0.00003 0.00000 0.00005 0.00005 3.13429 D20 -3.13171 -0.00017 -0.00002 0.00000 -0.00002 -3.13173 D21 0.00533 -0.00003 0.00000 0.00001 0.00001 0.00535 D22 -0.00384 0.00010 0.00001 -0.00001 0.00000 -0.00384 D23 3.13849 0.00018 0.00002 0.00003 0.00006 3.13855 D24 -3.14088 -0.00004 -0.00001 -0.00002 -0.00003 -3.14091 D25 0.00145 0.00004 0.00001 0.00002 0.00003 0.00147 D26 -0.00349 0.00021 0.00003 -0.00004 -0.00001 -0.00350 D27 -3.13682 0.00015 0.00002 0.00000 0.00002 -3.13679 D28 3.13737 0.00013 0.00001 -0.00008 -0.00007 3.13731 D29 0.00404 0.00008 0.00001 -0.00004 -0.00003 0.00402 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001836 0.001800 NO RMS Displacement 0.000444 0.001200 YES Predicted change in Energy=-2.408132D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.198029 -0.765292 -0.424843 2 6 0 0.209561 -0.357247 0.852230 3 8 0 1.511150 -0.623553 1.186146 4 6 0 2.148701 0.247595 2.109227 5 6 0 -1.509898 -0.550559 -0.836870 6 6 0 -2.423643 0.088811 0.007066 7 6 0 -2.008081 0.507452 1.270070 8 6 0 -0.695843 0.291315 1.699918 9 1 0 -0.389961 0.619482 2.687708 10 1 0 -2.707114 1.008195 1.935134 11 1 0 -3.445057 0.261135 -0.319736 12 1 0 -1.817736 -0.874056 -1.827869 13 1 0 0.527657 -1.251165 -1.069746 14 1 0 3.214634 0.014933 2.057885 15 1 0 1.987852 1.299673 1.840898 16 1 0 1.802049 0.083281 3.138565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401266 0.000000 3 O 2.353013 1.369873 0.000000 4 C 3.599249 2.388753 1.420370 0.000000 5 C 1.391717 2.418050 3.636571 4.764649 0.000000 6 C 2.422683 2.801256 4.168967 5.034941 1.398554 7 C 2.787274 2.416657 3.697459 4.248593 2.409725 8 C 2.424633 1.399630 2.443719 2.874174 2.794053 9 H 3.412098 2.163887 2.722875 2.630161 3.878905 10 H 3.874307 3.397661 4.584466 4.918105 3.398095 11 H 3.407021 3.887433 5.254935 6.098375 2.161277 12 H 2.145638 3.399994 4.497613 5.700128 1.086965 13 H 1.085631 2.143424 2.539725 3.870392 2.167189 14 H 4.291732 3.259231 2.017288 1.092237 5.569613 15 H 3.765069 2.623961 2.086802 1.097606 4.777871 16 H 4.173519 2.820888 2.096706 1.098501 5.212948 6 7 8 9 10 6 C 0.000000 7 C 1.393963 0.000000 8 C 2.427355 1.397659 0.000000 9 H 3.406364 2.154195 1.084890 0.000000 10 H 2.154779 1.087060 2.148128 2.467115 0.000000 11 H 1.086178 2.157095 3.411465 4.301947 2.487388 12 H 2.158986 3.397356 3.880982 4.965847 4.300472 13 H 3.415441 3.872653 3.398123 4.296488 4.959613 14 H 6.000124 5.304713 3.936542 3.708809 6.005725 15 H 4.928531 4.113507 2.870345 2.614143 4.704949 16 H 5.259543 4.264772 2.890060 2.301238 4.757758 11 12 13 14 15 11 H 0.000000 12 H 2.492247 0.000000 13 H 4.316483 2.493558 0.000000 14 H 7.075676 6.419824 4.313342 0.000000 15 H 5.938300 5.715545 4.136519 1.789590 0.000000 16 H 6.286780 6.219711 4.595073 1.779870 1.788315 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9855085 1.5572048 1.2101809 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0773575735 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.80D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000027 0.000055 -0.000038 Rot= 1.000000 -0.000020 -0.000010 -0.000012 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.769596916 A.U. after 6 cycles NFock= 6 Conv=0.66D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000700173 -0.002229616 0.000934411 2 6 0.000633432 0.002547207 -0.000437567 3 8 0.000848981 0.001131713 -0.002411728 4 6 -0.000780945 -0.001443310 0.001916285 5 6 0.000000731 0.000005077 -0.000003960 6 6 0.000000650 0.000005606 0.000002434 7 6 -0.000003804 -0.000001515 -0.000002174 8 6 0.000003229 -0.000004105 0.000000759 9 1 -0.000001651 -0.000004651 0.000001716 10 1 0.000001090 -0.000003942 0.000003640 11 1 0.000000547 0.000004206 -0.000002049 12 1 0.000001490 0.000009871 -0.000003976 13 1 0.000000891 0.000006487 -0.000005168 14 1 -0.000000852 -0.000005945 0.000001672 15 1 -0.000001269 -0.000006150 0.000005203 16 1 -0.000002346 -0.000010931 0.000000500 ------------------------------------------------------------------- Cartesian Forces: Max 0.002547207 RMS 0.000758278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003544029 RMS 0.000550876 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 43 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.38D-08 DEPred=-2.41D-08 R= 9.88D-01 Trust test= 9.88D-01 RLast= 1.73D-03 DXMaxT set to 3.65D-01 ITU= 0 1 0 Eigenvalues --- 0.00522 0.01710 0.02010 0.02081 0.02158 Eigenvalues --- 0.02268 0.02435 0.02536 0.02763 0.02861 Eigenvalues --- 0.09920 0.10233 0.12384 0.12571 0.14838 Eigenvalues --- 0.15541 0.15932 0.16081 0.18884 0.19831 Eigenvalues --- 0.20594 0.21165 0.22215 0.24213 0.27530 Eigenvalues --- 0.32903 0.33549 0.34219 0.34693 0.35167 Eigenvalues --- 0.35184 0.35299 0.35460 0.35692 0.38027 Eigenvalues --- 0.40935 0.42334 0.45692 0.47840 0.49567 Eigenvalues --- 0.501421000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.72009462D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98759 0.01241 Iteration 1 RMS(Cart)= 0.00002263 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64801 0.00000 0.00000 0.00001 0.00001 2.64801 R2 2.62996 0.00000 0.00000 0.00000 0.00000 2.62996 R3 2.05154 0.00000 0.00000 0.00000 0.00000 2.05155 R4 2.58869 0.00000 0.00000 0.00000 0.00000 2.58869 R5 2.64492 0.00000 0.00000 0.00000 0.00000 2.64492 R6 2.68411 0.00001 0.00000 0.00002 0.00002 2.68413 R7 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R8 2.07418 0.00000 0.00000 -0.00001 -0.00001 2.07417 R9 2.07587 0.00000 0.00000 0.00000 0.00000 2.07587 R10 2.64288 0.00000 0.00000 0.00000 0.00000 2.64289 R11 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R12 2.63421 0.00000 0.00000 0.00000 0.00000 2.63420 R13 2.05258 0.00000 0.00000 0.00000 0.00000 2.05258 R14 2.64119 0.00000 0.00000 0.00001 0.00001 2.64120 R15 2.05425 0.00000 0.00000 0.00000 0.00000 2.05425 R16 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 A1 2.09332 0.00000 0.00000 0.00001 0.00001 2.09333 A2 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A3 2.12149 0.00000 0.00000 -0.00001 -0.00001 2.12149 A4 2.02853 0.00000 0.00000 0.00001 0.00001 2.02854 A5 2.09295 0.00001 0.00000 -0.00001 -0.00001 2.09294 A6 2.16168 0.00000 0.00000 0.00000 0.00000 2.16168 A7 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 A8 1.85132 0.00000 0.00000 0.00000 0.00000 1.85131 A9 1.94253 0.00000 0.00000 -0.00001 -0.00001 1.94252 A10 1.95582 0.00000 0.00000 -0.00003 -0.00003 1.95579 A11 1.91315 0.00000 0.00000 0.00002 0.00002 1.91317 A12 1.89669 0.00000 0.00000 0.00001 0.00001 1.89669 A13 1.90308 0.00000 0.00000 0.00001 0.00002 1.90310 A14 2.10337 0.00000 0.00000 0.00000 0.00000 2.10337 A15 2.08399 0.00000 0.00000 0.00000 0.00000 2.08399 A16 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A17 2.08205 0.00000 0.00000 0.00000 0.00000 2.08204 A18 2.10060 0.00000 0.00000 -0.00001 -0.00001 2.10059 A19 2.10053 0.00000 0.00000 0.00001 0.00001 2.10054 A20 2.10843 0.00000 0.00000 0.00000 0.00000 2.10844 A21 2.09551 0.00000 0.00000 0.00001 0.00001 2.09552 A22 2.07925 0.00000 0.00000 -0.00001 -0.00001 2.07923 A23 2.08604 0.00000 0.00000 0.00000 0.00000 2.08604 A24 2.10508 0.00000 0.00000 0.00001 0.00001 2.10509 A25 2.09204 0.00000 0.00000 -0.00001 -0.00001 2.09203 D1 3.12539 -0.00054 0.00000 -0.00001 -0.00001 3.12538 D2 -0.02399 0.00051 0.00000 -0.00002 -0.00002 -0.02401 D3 -0.01016 -0.00062 0.00000 -0.00001 -0.00001 -0.01016 D4 3.12364 0.00043 0.00000 -0.00001 -0.00001 3.12363 D5 0.01668 -0.00020 0.00000 0.00000 0.00001 0.01669 D6 -3.13747 -0.00014 0.00000 0.00000 0.00000 -3.13747 D7 -3.13114 -0.00012 0.00000 0.00000 0.00000 -3.13114 D8 -0.00210 -0.00006 0.00000 0.00000 0.00000 -0.00211 D9 2.63894 0.00354 0.00000 0.00000 0.00000 2.63894 D10 -0.49452 0.00245 0.00000 0.00001 0.00001 -0.49451 D11 0.01739 -0.00051 0.00000 0.00002 0.00002 0.01742 D12 -3.13257 -0.00045 0.00000 0.00004 0.00004 -3.13253 D13 -3.13262 0.00062 0.00000 0.00002 0.00001 -3.13260 D14 0.00061 0.00068 0.00000 0.00003 0.00003 0.00064 D15 -2.91328 0.00000 0.00001 0.00002 0.00003 -2.91325 D16 -0.83350 0.00000 0.00001 0.00004 0.00005 -0.83345 D17 1.30271 0.00000 0.00001 0.00003 0.00004 1.30276 D18 -0.00278 -0.00011 0.00000 0.00000 0.00000 -0.00278 D19 3.13429 0.00003 0.00000 0.00001 0.00001 3.13430 D20 -3.13173 -0.00017 0.00000 0.00001 0.00001 -3.13172 D21 0.00535 -0.00003 0.00000 0.00001 0.00001 0.00536 D22 -0.00384 0.00010 0.00000 0.00000 0.00000 -0.00383 D23 3.13855 0.00017 0.00000 0.00001 0.00000 3.13855 D24 -3.14091 -0.00004 0.00000 0.00000 0.00000 -3.14091 D25 0.00147 0.00004 0.00000 0.00000 0.00000 0.00147 D26 -0.00350 0.00021 0.00000 -0.00002 -0.00002 -0.00352 D27 -3.13679 0.00015 0.00000 -0.00003 -0.00003 -3.13682 D28 3.13731 0.00014 0.00000 -0.00002 -0.00002 3.13729 D29 0.00402 0.00008 0.00000 -0.00003 -0.00003 0.00398 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000095 0.001800 YES RMS Displacement 0.000022 0.001200 YES Predicted change in Energy=-5.834749D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4013 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3917 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0856 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3699 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3996 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4204 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0922 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0976 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0985 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3986 -DE/DX = 0.0 ! ! R11 R(5,12) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.394 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0862 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3977 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0871 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0849 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.9386 -DE/DX = 0.0 ! ! A2 A(2,1,13) 118.5078 -DE/DX = 0.0 ! ! A3 A(5,1,13) 121.5526 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.2263 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9171 -DE/DX = 0.0 ! ! A6 A(3,2,8) 123.855 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.7537 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.0727 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.2987 -DE/DX = 0.0 ! ! A10 A(3,4,16) 112.0603 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.6153 -DE/DX = 0.0 ! ! A12 A(14,4,16) 108.6722 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.0387 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.5142 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.4036 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0783 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.2925 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.3557 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.3513 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.8043 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0636 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.132 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.521 -DE/DX = 0.0 ! ! A24 A(2,8,9) 120.6121 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.8651 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 179.0719 -DE/DX = -0.0005 ! ! D2 D(5,1,2,8) -1.3746 -DE/DX = 0.0005 ! ! D3 D(13,1,2,3) -0.5821 -DE/DX = -0.0006 ! ! D4 D(13,1,2,8) 178.9715 -DE/DX = 0.0004 ! ! D5 D(2,1,5,6) 0.956 -DE/DX = -0.0002 ! ! D6 D(2,1,5,12) -179.7637 -DE/DX = -0.0001 ! ! D7 D(13,1,5,6) -179.4009 -DE/DX = -0.0001 ! ! D8 D(13,1,5,12) -0.1206 -DE/DX = -0.0001 ! ! D9 D(1,2,3,4) 151.2 -DE/DX = 0.0035 ! ! D10 D(8,2,3,4) -28.334 -DE/DX = 0.0025 ! ! D11 D(1,2,8,7) 0.9965 -DE/DX = -0.0005 ! ! D12 D(1,2,8,9) -179.4828 -DE/DX = -0.0005 ! ! D13 D(3,2,8,7) -179.4858 -DE/DX = 0.0006 ! ! D14 D(3,2,8,9) 0.0349 -DE/DX = 0.0007 ! ! D15 D(2,3,4,14) -166.9188 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -47.7558 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 74.6401 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) -0.1592 -DE/DX = -0.0001 ! ! D19 D(1,5,6,11) 179.5818 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) -179.4347 -DE/DX = -0.0002 ! ! D21 D(12,5,6,11) 0.3063 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.2198 -DE/DX = 0.0001 ! ! D23 D(5,6,7,10) 179.8254 -DE/DX = 0.0002 ! ! D24 D(11,6,7,8) -179.9609 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.0844 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) -0.2008 -DE/DX = 0.0002 ! ! D27 D(6,7,8,9) -179.7251 -DE/DX = 0.0001 ! ! D28 D(10,7,8,2) 179.7544 -DE/DX = 0.0001 ! ! D29 D(10,7,8,9) 0.2301 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01588391 RMS(Int)= 0.00480343 Iteration 2 RMS(Cart)= 0.00019934 RMS(Int)= 0.00480119 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00480119 Iteration 1 RMS(Cart)= 0.00648393 RMS(Int)= 0.00196241 Iteration 2 RMS(Cart)= 0.00264911 RMS(Int)= 0.00218668 Iteration 3 RMS(Cart)= 0.00108250 RMS(Int)= 0.00238701 Iteration 4 RMS(Cart)= 0.00044239 RMS(Int)= 0.00248230 Iteration 5 RMS(Cart)= 0.00018080 RMS(Int)= 0.00252317 Iteration 6 RMS(Cart)= 0.00007389 RMS(Int)= 0.00254018 Iteration 7 RMS(Cart)= 0.00003020 RMS(Int)= 0.00254718 Iteration 8 RMS(Cart)= 0.00001234 RMS(Int)= 0.00255005 Iteration 9 RMS(Cart)= 0.00000505 RMS(Int)= 0.00255122 Iteration 10 RMS(Cart)= 0.00000206 RMS(Int)= 0.00255170 Iteration 11 RMS(Cart)= 0.00000084 RMS(Int)= 0.00255190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.200110 -0.763638 -0.433909 2 6 0 0.218805 -0.334272 0.832506 3 8 0 1.522013 -0.599233 1.161141 4 6 0 2.145351 0.239929 2.122872 5 6 0 -1.517328 -0.561880 -0.835292 6 6 0 -2.426646 0.081793 0.010125 7 6 0 -2.001789 0.515876 1.264788 8 6 0 -0.684045 0.312799 1.684080 9 1 0 -0.371617 0.650761 2.666510 10 1 0 -2.698069 1.017554 1.932030 11 1 0 -3.452451 0.243486 -0.308273 12 1 0 -1.833189 -0.899869 -1.818914 13 1 0 0.521625 -1.254367 -1.079574 14 1 0 3.214164 0.021992 2.066838 15 1 0 1.973235 1.300439 1.897992 16 1 0 1.796294 0.028627 3.142860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401303 0.000000 3 O 2.353067 1.369875 0.000000 4 C 3.611850 2.388793 1.420446 0.000000 5 C 1.391718 2.418163 3.636583 4.775861 0.000000 6 C 2.422681 2.801398 4.168998 5.039034 1.398536 7 C 2.787252 2.416745 3.697484 4.243963 2.409688 8 C 2.424621 1.399649 2.443759 2.864146 2.794040 9 H 3.412116 2.163899 2.722949 2.607576 3.878887 10 H 3.874289 3.397726 4.584470 4.909159 3.398063 11 H 3.407023 3.887583 5.254964 6.102939 2.161264 12 H 2.145634 3.400089 4.497610 5.715382 1.086976 13 H 1.085633 2.143437 2.539839 3.889095 2.167150 14 H 4.304441 3.259244 2.017320 1.092244 5.581244 15 H 3.797579 2.624036 2.086937 1.097669 4.808649 16 H 4.172121 2.820976 2.096818 1.098574 5.210997 6 7 8 9 10 6 C 0.000000 7 C 1.393955 0.000000 8 C 2.427375 1.397675 0.000000 9 H 3.406354 2.154177 1.084895 0.000000 10 H 2.154771 1.087060 2.148128 2.467059 0.000000 11 H 1.086185 2.157114 3.411502 4.301947 2.487415 12 H 2.158990 3.397349 3.880987 4.965851 4.300478 13 H 3.415416 3.872648 3.398151 4.296572 4.959618 14 H 6.004364 5.300318 3.927735 3.689550 5.996984 15 H 4.940455 4.100891 2.842944 2.551672 4.679986 16 H 5.258335 4.264974 2.891518 2.305168 4.758507 11 12 13 14 15 11 H 0.000000 12 H 2.492249 0.000000 13 H 4.316450 2.493479 0.000000 14 H 7.080534 6.436199 4.333447 0.000000 15 H 5.951708 5.757223 4.183313 1.789648 0.000000 16 H 6.285365 6.217271 4.593452 1.779950 1.788438 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9975168 1.5574395 1.2077168 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0780018328 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.79D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.001592 0.009926 -0.011827 Rot= 0.999999 0.000360 -0.000796 -0.000800 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.769940328 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000402347 -0.001664331 0.000573630 2 6 0.000288942 0.000468850 0.000739212 3 8 0.000633651 0.002081644 -0.002541412 4 6 -0.000563504 -0.001473424 0.001486726 5 6 0.000257562 0.000166345 -0.000011342 6 6 -0.000133590 0.000011566 0.000146002 7 6 -0.000030619 0.000033465 -0.000186259 8 6 0.000133313 0.000526742 -0.000081410 9 1 -0.000127792 0.000011963 -0.000055829 10 1 0.000009025 -0.000006149 0.000008233 11 1 0.000006718 0.000004013 0.000005120 12 1 0.000023808 -0.000016514 0.000020414 13 1 -0.000007437 -0.000027662 -0.000011056 14 1 -0.000037180 0.000008751 -0.000035546 15 1 0.000121698 -0.000047412 0.000030417 16 1 -0.000172249 -0.000077846 -0.000086902 ------------------------------------------------------------------- Cartesian Forces: Max 0.002541412 RMS 0.000654490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002902778 RMS 0.000483776 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 44 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00522 0.01710 0.02010 0.02081 0.02158 Eigenvalues --- 0.02268 0.02435 0.02535 0.02763 0.02861 Eigenvalues --- 0.09920 0.10233 0.12384 0.12571 0.14838 Eigenvalues --- 0.15541 0.15931 0.16081 0.18884 0.19832 Eigenvalues --- 0.20596 0.21159 0.22215 0.24215 0.27530 Eigenvalues --- 0.32903 0.33549 0.34218 0.34693 0.35167 Eigenvalues --- 0.35184 0.35299 0.35460 0.35692 0.38027 Eigenvalues --- 0.40934 0.42334 0.45691 0.47840 0.49568 Eigenvalues --- 0.501431000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.18489131D-05 EMin= 5.21562266D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00406670 RMS(Int)= 0.00002839 Iteration 2 RMS(Cart)= 0.00004776 RMS(Int)= 0.00001401 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001401 Iteration 1 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64808 0.00000 0.00000 0.00065 0.00065 2.64873 R2 2.62997 -0.00016 0.00000 -0.00068 -0.00068 2.62928 R3 2.05155 0.00001 0.00000 0.00001 0.00001 2.05155 R4 2.58869 -0.00039 0.00000 -0.00128 -0.00128 2.58741 R5 2.64495 0.00017 0.00000 0.00005 0.00005 2.64501 R6 2.68425 -0.00027 0.00000 -0.00144 -0.00144 2.68281 R7 2.06404 -0.00004 0.00000 -0.00021 -0.00021 2.06383 R8 2.07429 -0.00007 0.00000 0.00007 0.00007 2.07437 R9 2.07600 -0.00001 0.00000 -0.00008 -0.00008 2.07592 R10 2.64285 0.00009 0.00000 0.00046 0.00045 2.64330 R11 2.05409 -0.00002 0.00000 -0.00002 -0.00002 2.05407 R12 2.63419 -0.00011 0.00000 -0.00051 -0.00052 2.63367 R13 2.05259 -0.00001 0.00000 -0.00005 -0.00005 2.05254 R14 2.64122 0.00006 0.00000 0.00049 0.00049 2.64172 R15 2.05425 0.00000 0.00000 0.00001 0.00001 2.05426 R16 2.05015 -0.00008 0.00000 -0.00028 -0.00028 2.04987 A1 2.09344 -0.00002 0.00000 0.00015 0.00016 2.09360 A2 2.06832 0.00002 0.00000 -0.00023 -0.00023 2.06808 A3 2.12142 0.00000 0.00000 0.00008 0.00007 2.12150 A4 2.02856 -0.00059 0.00000 -0.00278 -0.00284 2.02572 A5 2.09286 0.00001 0.00000 -0.00014 -0.00017 2.09269 A6 2.16171 0.00057 0.00000 0.00310 0.00304 2.16475 A7 2.05515 0.00046 0.00000 0.00234 0.00234 2.05749 A8 1.85127 -0.00001 0.00000 -0.00042 -0.00042 1.85085 A9 1.94256 0.00016 0.00000 0.00053 0.00053 1.94309 A10 1.95580 -0.00029 0.00000 -0.00060 -0.00060 1.95521 A11 1.91315 -0.00005 0.00000 -0.00039 -0.00039 1.91276 A12 1.89671 0.00014 0.00000 0.00083 0.00083 1.89754 A13 1.90310 0.00005 0.00000 0.00004 0.00004 1.90314 A14 2.10339 0.00008 0.00000 0.00017 0.00017 2.10356 A15 2.08396 -0.00007 0.00000 -0.00021 -0.00021 2.08376 A16 2.09578 -0.00001 0.00000 0.00003 0.00003 2.09581 A17 2.08203 -0.00004 0.00000 -0.00042 -0.00043 2.08160 A18 2.10060 0.00002 0.00000 0.00026 0.00026 2.10086 A19 2.10056 0.00002 0.00000 0.00016 0.00016 2.10072 A20 2.10845 0.00004 0.00000 0.00064 0.00064 2.10909 A21 2.09551 -0.00001 0.00000 -0.00008 -0.00008 2.09543 A22 2.07922 -0.00003 0.00000 -0.00056 -0.00056 2.07866 A23 2.08612 -0.00007 0.00000 -0.00047 -0.00046 2.08566 A24 2.10506 0.00015 0.00000 0.00155 0.00155 2.10661 A25 2.09198 -0.00008 0.00000 -0.00108 -0.00109 2.09089 D1 3.11582 -0.00014 0.00000 0.01169 0.01166 3.12748 D2 -0.01499 0.00027 0.00000 -0.00696 -0.00695 -0.02194 D3 -0.02108 -0.00021 0.00000 0.01223 0.01220 -0.00888 D4 3.13130 0.00020 0.00000 -0.00642 -0.00641 3.12488 D5 0.01319 -0.00014 0.00000 0.00194 0.00193 0.01513 D6 -3.13992 -0.00007 0.00000 0.00187 0.00187 -3.13805 D7 -3.13323 -0.00006 0.00000 0.00138 0.00137 -3.13186 D8 -0.00316 0.00000 0.00000 0.00132 0.00131 -0.00185 D9 2.70177 0.00290 0.00000 0.00000 0.00000 2.70177 D10 -0.45108 0.00247 0.00000 0.01944 0.01944 -0.43164 D11 0.00831 -0.00025 0.00000 0.00775 0.00775 0.01606 D12 -3.14057 -0.00019 0.00000 0.00717 0.00718 -3.13339 D13 -3.12163 0.00020 0.00000 -0.01235 -0.01238 -3.13401 D14 0.01267 0.00026 0.00000 -0.01293 -0.01296 -0.00029 D15 -2.91324 -0.00010 0.00000 -0.01993 -0.01993 -2.93317 D16 -0.83347 -0.00008 0.00000 -0.02037 -0.02037 -0.85384 D17 1.30277 -0.00010 0.00000 -0.02036 -0.02036 1.28242 D18 -0.00468 -0.00001 0.00000 0.00223 0.00223 -0.00244 D19 3.13483 0.00003 0.00000 -0.00001 -0.00001 3.13483 D20 -3.13467 -0.00008 0.00000 0.00230 0.00230 -3.13237 D21 0.00484 -0.00003 0.00000 0.00006 0.00005 0.00489 D22 -0.00205 0.00003 0.00000 -0.00140 -0.00140 -0.00344 D23 -3.14154 0.00006 0.00000 -0.00304 -0.00304 3.13860 D24 -3.14156 -0.00002 0.00000 0.00085 0.00085 -3.14071 D25 0.00213 0.00002 0.00000 -0.00080 -0.00080 0.00133 D26 0.00019 0.00011 0.00000 -0.00359 -0.00360 -0.00340 D27 -3.13416 0.00005 0.00000 -0.00303 -0.00304 -3.13720 D28 3.13971 0.00007 0.00000 -0.00196 -0.00196 3.13774 D29 0.00535 0.00001 0.00000 -0.00140 -0.00140 0.00394 Item Value Threshold Converged? Maximum Force 0.000587 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.015897 0.001800 NO RMS Displacement 0.004078 0.001200 NO Predicted change in Energy=-2.098868D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.200337 -0.764353 -0.432592 2 6 0 0.217057 -0.339642 0.836275 3 8 0 1.523741 -0.594356 1.156269 4 6 0 2.146077 0.240883 2.120933 5 6 0 -1.516762 -0.561619 -0.834829 6 6 0 -2.427170 0.080611 0.010907 7 6 0 -2.002590 0.514307 1.265493 8 6 0 -0.684912 0.311285 1.685887 9 1 0 -0.373664 0.652149 2.667523 10 1 0 -2.698587 1.017354 1.932013 11 1 0 -3.452608 0.243163 -0.308140 12 1 0 -1.831438 -0.897614 -1.819502 13 1 0 0.522361 -1.252788 -1.078923 14 1 0 3.213786 0.016838 2.070364 15 1 0 1.981648 1.302523 1.895439 16 1 0 1.789640 0.031258 3.138664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401649 0.000000 3 O 2.350707 1.369197 0.000000 4 C 3.610630 2.389241 1.419684 0.000000 5 C 1.391356 2.418262 3.634584 4.774613 0.000000 6 C 2.422693 2.801746 4.168589 5.039095 1.398775 7 C 2.786859 2.416669 3.698118 4.244759 2.409357 8 C 2.424822 1.399676 2.445165 2.865087 2.794270 9 H 3.412804 2.164733 2.727235 2.610938 3.878966 10 H 3.873899 3.397508 4.585569 4.910130 3.397835 11 H 3.407029 3.887903 5.254521 6.102924 2.161614 12 H 2.145173 3.400120 4.494931 5.713478 1.086966 13 H 1.085636 2.143603 2.536214 3.886719 2.166869 14 H 4.304798 3.260436 2.016278 1.092134 5.581473 15 H 3.801679 2.632929 2.086672 1.097708 4.813342 16 H 4.164958 2.812753 2.095706 1.098530 5.203119 6 7 8 9 10 6 C 0.000000 7 C 1.393681 0.000000 8 C 2.427803 1.397936 0.000000 9 H 3.406046 2.153623 1.084746 0.000000 10 H 2.154484 1.087068 2.148022 2.465688 0.000000 11 H 1.086158 2.156941 3.411880 4.301365 2.487208 12 H 2.159217 3.397059 3.881199 4.965910 4.300339 13 H 3.415467 3.872247 3.398236 4.297383 4.959213 14 H 6.005482 5.301498 3.928660 3.691885 5.998028 15 H 4.947949 4.110021 2.852544 2.562536 4.689058 16 H 5.250408 4.257126 2.883121 2.299427 4.751061 11 12 13 14 15 11 H 0.000000 12 H 2.492745 0.000000 13 H 4.316522 2.492986 0.000000 14 H 7.081618 6.435959 4.332866 0.000000 15 H 5.958955 5.760296 4.184013 1.789343 0.000000 16 H 6.277462 6.209543 4.587245 1.780356 1.788460 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9969175 1.5577556 1.2078431 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1000553566 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.80D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000946 0.000501 -0.000152 Rot= 1.000000 -0.000174 -0.000240 -0.000356 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.769961006 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000645450 -0.002044990 0.000892840 2 6 0.000578206 0.002275594 -0.000477864 3 8 0.000733169 0.001175124 -0.002139426 4 6 -0.000682607 -0.001394902 0.001735932 5 6 -0.000000754 0.000003391 -0.000008752 6 6 0.000007375 0.000012645 0.000013109 7 6 -0.000016163 0.000000805 -0.000009313 8 6 0.000022281 -0.000008098 -0.000011252 9 1 0.000019164 0.000003995 0.000005161 10 1 0.000004933 -0.000006994 0.000009014 11 1 0.000000672 -0.000000182 -0.000007385 12 1 -0.000001767 0.000010105 -0.000003206 13 1 0.000000808 0.000007131 -0.000003618 14 1 0.000003694 -0.000001510 0.000003572 15 1 -0.000010725 -0.000007924 0.000006649 16 1 -0.000012838 -0.000024189 -0.000005462 ------------------------------------------------------------------- Cartesian Forces: Max 0.002275594 RMS 0.000693134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003298909 RMS 0.000513140 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 44 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.07D-05 DEPred=-2.10D-05 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 5.01D-02 DXNew= 6.1328D-01 1.5025D-01 Trust test= 9.85D-01 RLast= 5.01D-02 DXMaxT set to 3.65D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00538 0.01711 0.02010 0.02083 0.02155 Eigenvalues --- 0.02269 0.02378 0.02509 0.02763 0.02855 Eigenvalues --- 0.09919 0.10235 0.12387 0.12572 0.14853 Eigenvalues --- 0.15536 0.15929 0.16073 0.18876 0.19813 Eigenvalues --- 0.20598 0.21158 0.22238 0.24273 0.27885 Eigenvalues --- 0.32983 0.33549 0.34233 0.34697 0.35167 Eigenvalues --- 0.35184 0.35299 0.35460 0.35743 0.38031 Eigenvalues --- 0.40940 0.42356 0.45692 0.47838 0.49614 Eigenvalues --- 0.501341000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.68904449D-07 EMin= 5.37614837D-03 Quartic linear search produced a step of -0.01284. Iteration 1 RMS(Cart)= 0.00092036 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64873 0.00000 -0.00001 0.00000 -0.00001 2.64873 R2 2.62928 0.00000 0.00001 -0.00001 0.00000 2.62928 R3 2.05155 0.00000 0.00000 0.00000 0.00000 2.05155 R4 2.58741 -0.00002 0.00002 -0.00007 -0.00005 2.58736 R5 2.64501 -0.00003 0.00000 -0.00002 -0.00002 2.64499 R6 2.68281 0.00004 0.00002 0.00016 0.00018 2.68299 R7 2.06383 0.00000 0.00000 0.00000 0.00001 2.06384 R8 2.07437 0.00000 0.00000 -0.00002 -0.00002 2.07435 R9 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 R10 2.64330 0.00000 -0.00001 0.00001 0.00000 2.64331 R11 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R12 2.63367 0.00000 0.00001 -0.00002 -0.00001 2.63366 R13 2.05254 0.00000 0.00000 0.00000 0.00000 2.05254 R14 2.64172 0.00001 -0.00001 0.00001 0.00000 2.64172 R15 2.05426 0.00000 0.00000 0.00000 0.00000 2.05426 R16 2.04987 0.00001 0.00000 0.00002 0.00002 2.04990 A1 2.09360 0.00000 0.00000 -0.00002 -0.00002 2.09358 A2 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 A3 2.12150 0.00000 0.00000 0.00002 0.00002 2.12152 A4 2.02572 0.00007 0.00004 0.00024 0.00027 2.02599 A5 2.09269 0.00001 0.00000 -0.00002 -0.00001 2.09267 A6 2.16475 -0.00007 -0.00004 -0.00022 -0.00026 2.16449 A7 2.05749 -0.00010 -0.00003 -0.00034 -0.00037 2.05712 A8 1.85085 0.00002 0.00001 0.00012 0.00012 1.85097 A9 1.94309 0.00000 -0.00001 -0.00002 -0.00002 1.94306 A10 1.95521 -0.00004 0.00001 -0.00028 -0.00027 1.95493 A11 1.91276 0.00001 0.00001 0.00007 0.00007 1.91283 A12 1.89754 0.00001 -0.00001 0.00009 0.00008 1.89762 A13 1.90314 0.00001 0.00000 0.00003 0.00003 1.90318 A14 2.10356 0.00000 0.00000 0.00001 0.00001 2.10357 A15 2.08376 0.00000 0.00000 0.00002 0.00002 2.08378 A16 2.09581 0.00000 0.00000 -0.00003 -0.00003 2.09578 A17 2.08160 0.00000 0.00001 0.00002 0.00002 2.08162 A18 2.10086 -0.00001 0.00000 -0.00008 -0.00008 2.10078 A19 2.10072 0.00001 0.00000 0.00006 0.00006 2.10078 A20 2.10909 -0.00001 -0.00001 -0.00005 -0.00006 2.10903 A21 2.09543 0.00001 0.00000 0.00006 0.00006 2.09549 A22 2.07866 0.00000 0.00001 -0.00001 -0.00001 2.07866 A23 2.08566 0.00001 0.00001 0.00005 0.00005 2.08571 A24 2.10661 -0.00002 -0.00002 -0.00013 -0.00015 2.10646 A25 2.09089 0.00001 0.00001 0.00009 0.00010 2.09099 D1 3.12748 -0.00050 -0.00015 0.00029 0.00015 3.12763 D2 -0.02194 0.00047 0.00009 -0.00036 -0.00027 -0.02221 D3 -0.00888 -0.00057 -0.00016 0.00037 0.00021 -0.00867 D4 3.12488 0.00040 0.00008 -0.00029 -0.00020 3.12468 D5 0.01513 -0.00018 -0.00002 0.00010 0.00008 0.01520 D6 -3.13805 -0.00013 -0.00002 0.00010 0.00008 -3.13797 D7 -3.13186 -0.00011 -0.00002 0.00002 0.00001 -3.13186 D8 -0.00185 -0.00005 -0.00002 0.00002 0.00001 -0.00184 D9 2.70177 0.00330 0.00000 0.00000 0.00000 2.70177 D10 -0.43164 0.00229 -0.00025 0.00068 0.00043 -0.43120 D11 0.01606 -0.00047 -0.00010 0.00041 0.00031 0.01637 D12 -3.13339 -0.00041 -0.00009 0.00049 0.00039 -3.13300 D13 -3.13401 0.00057 0.00016 -0.00030 -0.00014 -3.13415 D14 -0.00029 0.00063 0.00017 -0.00022 -0.00005 -0.00034 D15 -2.93317 0.00000 0.00026 0.00162 0.00187 -2.93130 D16 -0.85384 0.00002 0.00026 0.00176 0.00202 -0.85182 D17 1.28242 0.00000 0.00026 0.00159 0.00185 1.28427 D18 -0.00244 -0.00010 -0.00003 0.00011 0.00008 -0.00236 D19 3.13483 0.00003 0.00000 0.00010 0.00010 3.13492 D20 -3.13237 -0.00015 -0.00003 0.00011 0.00008 -3.13230 D21 0.00489 -0.00003 0.00000 0.00010 0.00010 0.00499 D22 -0.00344 0.00009 0.00002 -0.00005 -0.00004 -0.00348 D23 3.13860 0.00016 0.00004 -0.00005 -0.00001 3.13859 D24 -3.14071 -0.00003 -0.00001 -0.00005 -0.00006 -3.14077 D25 0.00133 0.00003 0.00001 -0.00004 -0.00003 0.00131 D26 -0.00340 0.00019 0.00005 -0.00020 -0.00016 -0.00356 D27 -3.13720 0.00013 0.00004 -0.00028 -0.00024 -3.13744 D28 3.13774 0.00012 0.00003 -0.00021 -0.00019 3.13756 D29 0.00394 0.00007 0.00002 -0.00029 -0.00027 0.00368 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.004585 0.001800 NO RMS Displacement 0.000921 0.001200 YES Predicted change in Energy=-9.208464D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.200355 -0.764713 -0.432693 2 6 0 0.217211 -0.340076 0.836138 3 8 0 1.523837 -0.594736 1.156307 4 6 0 2.145623 0.240887 2.121133 5 6 0 -1.516769 -0.561697 -0.834819 6 6 0 -2.426955 0.080817 0.010945 7 6 0 -2.002173 0.514607 1.265421 8 6 0 -0.684482 0.311331 1.685657 9 1 0 -0.372853 0.652418 2.667109 10 1 0 -2.697960 1.017881 1.931987 11 1 0 -3.452390 0.243464 -0.308068 12 1 0 -1.831640 -0.897686 -1.819431 13 1 0 0.522182 -1.253363 -1.079041 14 1 0 3.213670 0.018641 2.069716 15 1 0 1.979222 1.302399 1.896540 16 1 0 1.790075 0.029824 3.138878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401646 0.000000 3 O 2.350883 1.369171 0.000000 4 C 3.610660 2.389037 1.419779 0.000000 5 C 1.391354 2.418244 3.634688 4.774401 0.000000 6 C 2.422701 2.801733 4.168570 5.038549 1.398778 7 C 2.786898 2.416699 3.698012 4.243981 2.409369 8 C 2.424800 1.399666 2.444962 2.864279 2.794223 9 H 3.412739 2.164642 2.726783 2.609629 3.878933 10 H 3.873936 3.397522 4.585387 4.909153 3.397866 11 H 3.407005 3.887892 5.254503 6.102358 2.161569 12 H 2.145185 3.400113 4.495111 5.713407 1.086965 13 H 1.085635 2.143598 2.536510 3.887089 2.166879 14 H 4.304795 3.260239 2.016453 1.092137 5.581233 15 H 3.801161 2.631892 2.086730 1.097697 4.812185 16 H 4.165239 2.813065 2.095601 1.098529 5.203401 6 7 8 9 10 6 C 0.000000 7 C 1.393673 0.000000 8 C 2.427758 1.397938 0.000000 9 H 3.406064 2.153696 1.084758 0.000000 10 H 2.154516 1.087066 2.148018 2.465784 0.000000 11 H 1.086159 2.156969 3.411871 4.301450 2.487315 12 H 2.159199 3.397052 3.881151 4.965876 4.300354 13 H 3.415481 3.872285 3.398215 4.297293 4.959249 14 H 6.004919 5.300745 3.927946 3.690759 5.997067 15 H 4.945919 4.107363 2.849913 2.559005 4.685961 16 H 5.250705 4.257464 2.883492 2.299662 4.751347 11 12 13 14 15 11 H 0.000000 12 H 2.492643 0.000000 13 H 4.316493 2.493022 0.000000 14 H 7.081014 6.435858 4.333217 0.000000 15 H 5.956848 5.759469 4.184371 1.789382 0.000000 16 H 6.277779 6.209824 4.587479 1.780409 1.788471 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9965294 1.5579831 1.2079590 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1070444890 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.80D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000195 -0.000298 -0.000044 Rot= 1.000000 0.000038 0.000011 0.000046 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.769961077 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000627084 -0.002068917 0.000899618 2 6 0.000563150 0.002312725 -0.000475232 3 8 0.000766465 0.001217131 -0.002137368 4 6 -0.000693381 -0.001443339 0.001717781 5 6 -0.000000977 0.000004069 -0.000004216 6 6 -0.000001399 0.000006361 0.000003101 7 6 -0.000004404 -0.000001157 -0.000002451 8 6 0.000001713 -0.000008197 0.000002223 9 1 -0.000006708 -0.000005594 0.000002033 10 1 0.000002320 -0.000003395 0.000004244 11 1 -0.000000002 0.000004991 -0.000002150 12 1 0.000001290 0.000009883 -0.000003981 13 1 -0.000000295 0.000005609 -0.000007101 14 1 -0.000001495 -0.000009149 0.000000403 15 1 0.000002453 -0.000010525 0.000002667 16 1 -0.000001646 -0.000010496 0.000000429 ------------------------------------------------------------------- Cartesian Forces: Max 0.002312725 RMS 0.000700112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003294630 RMS 0.000512110 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 44 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.17D-08 DEPred=-9.21D-08 R= 7.79D-01 Trust test= 7.79D-01 RLast= 3.52D-03 DXMaxT set to 3.65D-01 ITU= 0 1 0 Eigenvalues --- 0.00613 0.01710 0.02009 0.02079 0.02155 Eigenvalues --- 0.02269 0.02457 0.02575 0.02763 0.02868 Eigenvalues --- 0.09924 0.10224 0.12413 0.12564 0.14766 Eigenvalues --- 0.15433 0.15853 0.15995 0.18863 0.19793 Eigenvalues --- 0.20624 0.21176 0.22268 0.24334 0.28218 Eigenvalues --- 0.33207 0.33552 0.34081 0.34674 0.35167 Eigenvalues --- 0.35182 0.35297 0.35459 0.35792 0.37969 Eigenvalues --- 0.40936 0.42318 0.45768 0.47846 0.49545 Eigenvalues --- 0.514941000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.83639615D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81000 0.19000 Iteration 1 RMS(Cart)= 0.00025214 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64873 0.00000 0.00000 0.00001 0.00001 2.64874 R2 2.62928 0.00000 0.00000 0.00000 0.00000 2.62928 R3 2.05155 0.00000 0.00000 0.00000 0.00001 2.05156 R4 2.58736 0.00001 0.00001 0.00001 0.00002 2.58738 R5 2.64499 0.00000 0.00000 0.00000 0.00000 2.64499 R6 2.68299 0.00001 -0.00003 0.00005 0.00001 2.68301 R7 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R8 2.07435 -0.00001 0.00000 -0.00002 -0.00001 2.07434 R9 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 R10 2.64331 0.00000 0.00000 0.00000 0.00000 2.64331 R11 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R12 2.63366 0.00000 0.00000 -0.00001 0.00000 2.63366 R13 2.05254 0.00000 0.00000 0.00000 0.00000 2.05255 R14 2.64172 0.00000 0.00000 0.00001 0.00001 2.64173 R15 2.05426 0.00000 0.00000 0.00000 0.00000 2.05426 R16 2.04990 0.00000 0.00000 0.00000 0.00000 2.04989 A1 2.09358 0.00000 0.00000 0.00002 0.00002 2.09360 A2 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 A3 2.12152 -0.00001 0.00000 -0.00002 -0.00003 2.12149 A4 2.02599 -0.00001 -0.00005 0.00003 -0.00002 2.02597 A5 2.09267 0.00000 0.00000 -0.00003 -0.00002 2.09265 A6 2.16449 0.00001 0.00005 0.00000 0.00005 2.16454 A7 2.05712 0.00002 0.00007 -0.00002 0.00005 2.05717 A8 1.85097 0.00000 -0.00002 -0.00001 -0.00004 1.85093 A9 1.94306 0.00000 0.00000 -0.00001 -0.00001 1.94305 A10 1.95493 0.00000 0.00005 -0.00005 0.00000 1.95494 A11 1.91283 0.00000 -0.00001 0.00003 0.00002 1.91285 A12 1.89762 0.00000 -0.00002 0.00001 0.00000 1.89762 A13 1.90318 0.00000 -0.00001 0.00004 0.00003 1.90321 A14 2.10357 0.00000 0.00000 0.00000 0.00000 2.10356 A15 2.08378 0.00000 0.00000 0.00000 -0.00001 2.08377 A16 2.09578 0.00000 0.00001 0.00000 0.00001 2.09579 A17 2.08162 0.00000 0.00000 -0.00001 -0.00001 2.08161 A18 2.10078 0.00000 0.00002 -0.00002 -0.00001 2.10077 A19 2.10078 0.00000 -0.00001 0.00003 0.00002 2.10079 A20 2.10903 0.00000 0.00001 0.00000 0.00001 2.10905 A21 2.09549 0.00000 -0.00001 0.00003 0.00001 2.09551 A22 2.07866 0.00000 0.00000 -0.00003 -0.00003 2.07863 A23 2.08571 0.00000 -0.00001 0.00001 0.00000 2.08572 A24 2.10646 0.00001 0.00003 0.00001 0.00004 2.10650 A25 2.09099 -0.00001 -0.00002 -0.00003 -0.00004 2.09095 D1 3.12763 -0.00050 -0.00003 -0.00006 -0.00009 3.12754 D2 -0.02221 0.00048 0.00005 0.00001 0.00006 -0.02215 D3 -0.00867 -0.00057 -0.00004 -0.00006 -0.00010 -0.00877 D4 3.12468 0.00040 0.00004 0.00001 0.00005 3.12473 D5 0.01520 -0.00018 -0.00001 -0.00001 -0.00002 0.01518 D6 -3.13797 -0.00013 -0.00001 -0.00001 -0.00002 -3.13799 D7 -3.13186 -0.00011 0.00000 -0.00001 -0.00001 -3.13186 D8 -0.00184 -0.00006 0.00000 -0.00001 -0.00001 -0.00185 D9 2.70177 0.00329 0.00000 0.00000 0.00000 2.70177 D10 -0.43120 0.00227 -0.00008 -0.00007 -0.00015 -0.43135 D11 0.01637 -0.00048 -0.00006 0.00000 -0.00006 0.01632 D12 -3.13300 -0.00042 -0.00007 0.00002 -0.00005 -3.13305 D13 -3.13415 0.00058 0.00003 0.00008 0.00010 -3.13405 D14 -0.00034 0.00063 0.00001 0.00010 0.00011 -0.00023 D15 -2.93130 0.00000 -0.00036 -0.00019 -0.00054 -2.93184 D16 -0.85182 0.00000 -0.00038 -0.00016 -0.00055 -0.85237 D17 1.28427 0.00000 -0.00035 -0.00016 -0.00052 1.28375 D18 -0.00236 -0.00010 -0.00001 0.00000 -0.00002 -0.00238 D19 3.13492 0.00003 -0.00002 0.00001 -0.00001 3.13492 D20 -3.13230 -0.00016 -0.00001 0.00000 -0.00001 -3.13231 D21 0.00499 -0.00003 -0.00002 0.00002 0.00000 0.00498 D22 -0.00348 0.00009 0.00001 0.00001 0.00002 -0.00347 D23 3.13859 0.00016 0.00000 0.00003 0.00003 3.13862 D24 -3.14077 -0.00003 0.00001 -0.00001 0.00000 -3.14076 D25 0.00131 0.00004 0.00001 0.00002 0.00002 0.00133 D26 -0.00356 0.00020 0.00003 -0.00001 0.00002 -0.00354 D27 -3.13744 0.00014 0.00005 -0.00003 0.00001 -3.13743 D28 3.13756 0.00013 0.00004 -0.00003 0.00001 3.13757 D29 0.00368 0.00007 0.00005 -0.00005 0.00000 0.00368 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001203 0.001800 YES RMS Displacement 0.000252 0.001200 YES Predicted change in Energy=-1.046327D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4016 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3914 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0856 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3692 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3997 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4198 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0921 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0977 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0985 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3988 -DE/DX = 0.0 ! ! R11 R(5,12) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3937 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0862 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3979 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0871 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0848 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.9532 -DE/DX = 0.0 ! ! A2 A(2,1,13) 118.4922 -DE/DX = 0.0 ! ! A3 A(5,1,13) 121.5539 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.0807 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9013 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.0161 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.8643 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.0528 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.3293 -DE/DX = 0.0 ! ! A10 A(3,4,16) 112.0095 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.597 -DE/DX = 0.0 ! ! A12 A(14,4,16) 108.7257 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.044 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.5256 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.3917 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0794 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.2682 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.3657 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.3656 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.8387 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.063 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.0983 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.5024 -DE/DX = 0.0 ! ! A24 A(2,8,9) 120.6911 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.805 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 179.1998 -DE/DX = -0.0005 ! ! D2 D(5,1,2,8) -1.2726 -DE/DX = 0.0005 ! ! D3 D(13,1,2,3) -0.4966 -DE/DX = -0.0006 ! ! D4 D(13,1,2,8) 179.0311 -DE/DX = 0.0004 ! ! D5 D(2,1,5,6) 0.871 -DE/DX = -0.0002 ! ! D6 D(2,1,5,12) -179.7923 -DE/DX = -0.0001 ! ! D7 D(13,1,5,6) -179.4421 -DE/DX = -0.0001 ! ! D8 D(13,1,5,12) -0.1055 -DE/DX = -0.0001 ! ! D9 D(1,2,3,4) 154.8 -DE/DX = 0.0033 ! ! D10 D(8,2,3,4) -24.706 -DE/DX = 0.0023 ! ! D11 D(1,2,8,7) 0.9381 -DE/DX = -0.0005 ! ! D12 D(1,2,8,9) -179.5077 -DE/DX = -0.0004 ! ! D13 D(3,2,8,7) -179.5737 -DE/DX = 0.0006 ! ! D14 D(3,2,8,9) -0.0195 -DE/DX = 0.0006 ! ! D15 D(2,3,4,14) -167.9511 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -48.8055 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 73.5831 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) -0.1354 -DE/DX = -0.0001 ! ! D19 D(1,5,6,11) 179.6178 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) -179.4675 -DE/DX = -0.0002 ! ! D21 D(12,5,6,11) 0.2858 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.1994 -DE/DX = 0.0001 ! ! D23 D(5,6,7,10) 179.828 -DE/DX = 0.0002 ! ! D24 D(11,6,7,8) -179.9527 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.0748 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) -0.2039 -DE/DX = 0.0002 ! ! D27 D(6,7,8,9) -179.7621 -DE/DX = 0.0001 ! ! D28 D(10,7,8,2) 179.7689 -DE/DX = 0.0001 ! ! D29 D(10,7,8,9) 0.2107 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01583844 RMS(Int)= 0.00480317 Iteration 2 RMS(Cart)= 0.00020117 RMS(Int)= 0.00480092 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00480092 Iteration 1 RMS(Cart)= 0.00646556 RMS(Int)= 0.00196209 Iteration 2 RMS(Cart)= 0.00264147 RMS(Int)= 0.00218632 Iteration 3 RMS(Cart)= 0.00107929 RMS(Int)= 0.00238658 Iteration 4 RMS(Cart)= 0.00044103 RMS(Int)= 0.00248183 Iteration 5 RMS(Cart)= 0.00018023 RMS(Int)= 0.00252268 Iteration 6 RMS(Cart)= 0.00007365 RMS(Int)= 0.00253967 Iteration 7 RMS(Cart)= 0.00003010 RMS(Int)= 0.00254667 Iteration 8 RMS(Cart)= 0.00001230 RMS(Int)= 0.00254954 Iteration 9 RMS(Cart)= 0.00000503 RMS(Int)= 0.00255071 Iteration 10 RMS(Cart)= 0.00000205 RMS(Int)= 0.00255119 Iteration 11 RMS(Cart)= 0.00000084 RMS(Int)= 0.00255138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.201994 -0.762347 -0.441034 2 6 0 0.226135 -0.316127 0.816865 3 8 0 1.534331 -0.568988 1.132066 4 6 0 2.142436 0.232557 2.133922 5 6 0 -1.523576 -0.572891 -0.832701 6 6 0 -2.429877 0.073577 0.014192 7 6 0 -1.996506 0.523032 1.260181 8 6 0 -0.673501 0.333401 1.670028 9 1 0 -0.355912 0.684413 2.646059 10 1 0 -2.689936 1.026963 1.928700 11 1 0 -3.459551 0.225151 -0.296541 12 1 0 -1.845882 -0.923557 -1.809772 13 1 0 0.517018 -1.255573 -1.087844 14 1 0 3.213129 0.024439 2.078416 15 1 0 1.965101 1.300668 1.952915 16 1 0 1.784829 -0.024719 3.140327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401684 0.000000 3 O 2.350926 1.369184 0.000000 4 C 3.621682 2.389121 1.419853 0.000000 5 C 1.391358 2.418364 3.634710 4.784270 0.000000 6 C 2.422698 2.801884 4.168630 5.042279 1.398761 7 C 2.786862 2.416784 3.698071 4.240122 2.409328 8 C 2.424781 1.399685 2.445042 2.855673 2.794216 9 H 3.412762 2.164673 2.726941 2.590019 3.878921 10 H 3.873903 3.397578 4.585425 4.901532 3.397833 11 H 3.407009 3.888051 5.254563 6.106510 2.161559 12 H 2.145181 3.400214 4.495105 5.726779 1.086976 13 H 1.085639 2.143616 2.536597 3.903369 2.166835 14 H 4.316216 3.260311 2.016457 1.092143 5.591760 15 H 3.831882 2.632230 2.086857 1.097758 4.841565 16 H 4.161455 2.812991 2.095732 1.098602 5.199133 6 7 8 9 10 6 C 0.000000 7 C 1.393667 0.000000 8 C 2.427789 1.397955 0.000000 9 H 3.406050 2.153660 1.084762 0.000000 10 H 2.154511 1.087065 2.148011 2.465688 0.000000 11 H 1.086167 2.156993 3.411919 4.301442 2.487350 12 H 2.159207 3.397046 3.881164 4.965885 4.300364 13 H 3.415452 3.872267 3.398239 4.297393 4.959240 14 H 6.008906 5.297017 3.920220 3.673667 5.989461 15 H 4.957845 4.096208 2.824509 2.499463 4.663139 16 H 5.248441 4.258341 2.886765 2.308666 4.753693 11 12 13 14 15 11 H 0.000000 12 H 2.492655 0.000000 13 H 4.316457 2.492932 0.000000 14 H 7.085574 6.450604 4.351166 0.000000 15 H 5.970229 5.799016 4.228183 1.789437 0.000000 16 H 6.275191 6.204310 4.582551 1.780481 1.788602 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0073224 1.5581340 1.2057558 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1058867126 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.80D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.001476 0.010581 -0.011413 Rot= 0.999999 0.000350 -0.000785 -0.000853 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.770273058 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000343683 -0.001467483 0.000523117 2 6 0.000216858 0.000229238 0.000693368 3 8 0.000563133 0.002066068 -0.002209779 4 6 -0.000484722 -0.001403720 0.001263934 5 6 0.000242934 0.000178972 -0.000029043 6 6 -0.000122477 0.000007073 0.000140414 7 6 -0.000028725 0.000041840 -0.000179516 8 6 0.000133517 0.000498359 -0.000079669 9 1 -0.000124119 -0.000000222 -0.000045101 10 1 0.000008729 -0.000005284 0.000008247 11 1 0.000005643 0.000001039 0.000007058 12 1 0.000019955 -0.000019192 0.000021153 13 1 -0.000009837 -0.000033750 -0.000007564 14 1 -0.000033093 0.000014212 -0.000037558 15 1 0.000165378 -0.000046404 0.000029701 16 1 -0.000209493 -0.000060746 -0.000098763 ------------------------------------------------------------------- Cartesian Forces: Max 0.002209779 RMS 0.000594104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002563995 RMS 0.000430722 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 45 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00613 0.01709 0.02009 0.02079 0.02154 Eigenvalues --- 0.02269 0.02457 0.02575 0.02763 0.02868 Eigenvalues --- 0.09924 0.10224 0.12413 0.12564 0.14766 Eigenvalues --- 0.15432 0.15853 0.15996 0.18862 0.19794 Eigenvalues --- 0.20624 0.21170 0.22268 0.24337 0.28217 Eigenvalues --- 0.33205 0.33552 0.34081 0.34674 0.35167 Eigenvalues --- 0.35182 0.35297 0.35459 0.35792 0.37969 Eigenvalues --- 0.40935 0.42318 0.45768 0.47847 0.49544 Eigenvalues --- 0.514971000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.30850132D-05 EMin= 6.13030691D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00559847 RMS(Int)= 0.00003836 Iteration 2 RMS(Cart)= 0.00005449 RMS(Int)= 0.00001300 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001300 Iteration 1 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64880 0.00000 0.00000 0.00059 0.00059 2.64939 R2 2.62929 -0.00014 0.00000 -0.00063 -0.00063 2.62865 R3 2.05156 0.00001 0.00000 0.00001 0.00001 2.05157 R4 2.58738 -0.00035 0.00000 -0.00111 -0.00111 2.58628 R5 2.64502 0.00016 0.00000 0.00003 0.00003 2.64505 R6 2.68313 -0.00026 0.00000 -0.00130 -0.00130 2.68183 R7 2.06385 -0.00003 0.00000 -0.00021 -0.00021 2.06364 R8 2.07446 -0.00007 0.00000 0.00010 0.00010 2.07457 R9 2.07606 -0.00001 0.00000 -0.00013 -0.00013 2.07593 R10 2.64327 0.00008 0.00000 0.00042 0.00042 2.64369 R11 2.05409 -0.00002 0.00000 -0.00002 -0.00002 2.05407 R12 2.63365 -0.00010 0.00000 -0.00049 -0.00049 2.63316 R13 2.05256 -0.00001 0.00000 -0.00005 -0.00005 2.05251 R14 2.64175 0.00006 0.00000 0.00046 0.00046 2.64221 R15 2.05426 0.00000 0.00000 0.00002 0.00002 2.05427 R16 2.04990 -0.00008 0.00000 -0.00028 -0.00028 2.04963 A1 2.09370 -0.00002 0.00000 0.00014 0.00015 2.09385 A2 2.06805 0.00002 0.00000 -0.00023 -0.00023 2.06782 A3 2.12143 0.00000 0.00000 0.00009 0.00008 2.12151 A4 2.02599 -0.00052 0.00000 -0.00243 -0.00249 2.02350 A5 2.09258 0.00001 0.00000 -0.00011 -0.00015 2.09243 A6 2.16457 0.00050 0.00000 0.00272 0.00266 2.16723 A7 2.05713 0.00040 0.00000 0.00180 0.00180 2.05893 A8 1.85088 0.00000 0.00000 -0.00041 -0.00041 1.85047 A9 1.94309 0.00019 0.00000 0.00063 0.00063 1.94371 A10 1.95495 -0.00032 0.00000 -0.00069 -0.00069 1.95426 A11 1.91283 -0.00008 0.00000 -0.00054 -0.00054 1.91229 A12 1.89763 0.00016 0.00000 0.00100 0.00100 1.89863 A13 1.90321 0.00005 0.00000 0.00002 0.00002 1.90323 A14 2.10358 0.00007 0.00000 0.00014 0.00014 2.10372 A15 2.08375 -0.00006 0.00000 -0.00016 -0.00016 2.08359 A16 2.09580 -0.00001 0.00000 0.00002 0.00002 2.09583 A17 2.08159 -0.00003 0.00000 -0.00036 -0.00037 2.08122 A18 2.10078 0.00002 0.00000 0.00020 0.00021 2.10098 A19 2.10081 0.00001 0.00000 0.00016 0.00016 2.10097 A20 2.10906 0.00004 0.00000 0.00058 0.00057 2.10964 A21 2.09550 -0.00001 0.00000 -0.00005 -0.00005 2.09545 A22 2.07862 -0.00003 0.00000 -0.00053 -0.00053 2.07810 A23 2.08579 -0.00007 0.00000 -0.00044 -0.00043 2.08536 A24 2.10648 0.00015 0.00000 0.00145 0.00145 2.10792 A25 2.09090 -0.00008 0.00000 -0.00102 -0.00103 2.08988 D1 3.11800 -0.00010 0.00000 0.01149 0.01146 3.12947 D2 -0.01313 0.00024 0.00000 -0.00670 -0.00670 -0.01983 D3 -0.01966 -0.00016 0.00000 0.01209 0.01206 -0.00760 D4 3.13239 0.00017 0.00000 -0.00611 -0.00610 3.12629 D5 0.01169 -0.00012 0.00000 0.00173 0.00172 0.01341 D6 -3.14044 -0.00006 0.00000 0.00193 0.00193 -3.13851 D7 -3.13395 -0.00006 0.00000 0.00111 0.00110 -3.13285 D8 -0.00290 0.00001 0.00000 0.00132 0.00131 -0.00159 D9 2.76460 0.00256 0.00000 0.00000 0.00000 2.76460 D10 -0.38793 0.00221 0.00000 0.01901 0.01901 -0.36892 D11 0.00721 -0.00022 0.00000 0.00759 0.00759 0.01481 D12 -3.14110 -0.00017 0.00000 0.00709 0.00710 -3.13400 D13 -3.12305 0.00015 0.00000 -0.01209 -0.01211 -3.13516 D14 0.01183 0.00020 0.00000 -0.01259 -0.01261 -0.00078 D15 -2.93183 -0.00013 0.00000 -0.02458 -0.02458 -2.95641 D16 -0.85239 -0.00013 0.00000 -0.02513 -0.02513 -0.87752 D17 1.28377 -0.00015 0.00000 -0.02515 -0.02515 1.25861 D18 -0.00428 0.00000 0.00000 0.00230 0.00230 -0.00198 D19 3.13545 0.00004 0.00000 0.00021 0.00021 3.13566 D20 -3.13527 -0.00007 0.00000 0.00210 0.00209 -3.13317 D21 0.00447 -0.00003 0.00000 0.00001 0.00001 0.00447 D22 -0.00168 0.00002 0.00000 -0.00136 -0.00136 -0.00304 D23 -3.14147 0.00005 0.00000 -0.00292 -0.00293 3.13879 D24 -3.14141 -0.00002 0.00000 0.00072 0.00072 -3.14069 D25 0.00199 0.00002 0.00000 -0.00084 -0.00084 0.00115 D26 0.00018 0.00009 0.00000 -0.00358 -0.00358 -0.00340 D27 -3.13475 0.00004 0.00000 -0.00309 -0.00310 -3.13786 D28 3.13999 0.00006 0.00000 -0.00204 -0.00204 3.13795 D29 0.00505 0.00001 0.00000 -0.00155 -0.00156 0.00349 Item Value Threshold Converged? Maximum Force 0.000518 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.023434 0.001800 NO RMS Displacement 0.005609 0.001200 NO Predicted change in Energy=-2.161865D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.202128 -0.762590 -0.440069 2 6 0 0.224608 -0.321216 0.820360 3 8 0 1.536170 -0.563684 1.127082 4 6 0 2.143154 0.233876 2.131818 5 6 0 -1.523055 -0.572334 -0.832371 6 6 0 -2.430455 0.072087 0.015270 7 6 0 -1.997332 0.520819 1.261314 8 6 0 -0.674261 0.331503 1.671921 9 1 0 -0.357716 0.685138 2.647183 10 1 0 -2.690570 1.025550 1.929442 11 1 0 -3.459900 0.224186 -0.295872 12 1 0 -1.844335 -0.920883 -1.810525 13 1 0 0.517819 -1.253279 -1.087773 14 1 0 3.212187 0.015969 2.084755 15 1 0 1.977501 1.303411 1.947839 16 1 0 1.774554 -0.018554 3.135405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401997 0.000000 3 O 2.348874 1.368599 0.000000 4 C 3.620482 2.389323 1.419163 0.000000 5 C 1.391023 2.418452 3.632959 4.783040 0.000000 6 C 2.422696 2.802181 4.168266 5.042206 1.398981 7 C 2.786502 2.416709 3.698622 4.240723 2.409032 8 C 2.424964 1.399702 2.446266 2.856372 2.794432 9 H 3.413393 2.165441 2.730764 2.592989 3.878988 10 H 3.873547 3.397368 4.586369 4.902305 3.397637 11 H 3.406992 3.888321 5.254166 6.106389 2.161861 12 H 2.144772 3.400247 4.492765 5.724998 1.086965 13 H 1.085643 2.143755 2.533410 3.901168 2.166583 14 H 4.317226 3.261597 2.015482 1.092030 5.592695 15 H 3.836828 2.642585 2.086734 1.097813 4.847874 16 H 4.152695 2.802386 2.094601 1.098533 5.188848 6 7 8 9 10 6 C 0.000000 7 C 1.393406 0.000000 8 C 2.428169 1.398197 0.000000 9 H 3.405737 2.153131 1.084617 0.000000 10 H 2.154253 1.087073 2.147911 2.464394 0.000000 11 H 1.086141 2.156832 3.412260 4.300883 2.487182 12 H 2.159410 3.396779 3.881363 4.965934 4.300241 13 H 3.415497 3.871901 3.398309 4.298130 4.958872 14 H 6.010434 5.298303 3.921029 3.675367 5.990485 15 H 4.968003 4.108901 2.837706 2.514873 4.676370 16 H 5.236941 4.246206 2.874199 2.297851 4.741501 11 12 13 14 15 11 H 0.000000 12 H 2.493072 0.000000 13 H 4.316511 2.492514 0.000000 14 H 7.087135 6.451303 4.351499 0.000000 15 H 5.980326 5.803380 4.228744 1.789050 0.000000 16 H 6.263553 6.194576 4.575933 1.780968 1.788600 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0067601 1.5584657 1.2059039 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1277152142 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.81D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000989 0.000977 -0.000187 Rot= 1.000000 -0.000270 -0.000271 -0.000445 Ang= -0.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.770294390 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000550142 -0.001842633 0.000836527 2 6 0.000494318 0.002001248 -0.000499187 3 8 0.000640802 0.001217993 -0.001820384 4 6 -0.000585634 -0.001356339 0.001491807 5 6 -0.000006245 0.000004165 -0.000005445 6 6 0.000001565 0.000006983 0.000003520 7 6 -0.000008034 0.000003818 -0.000002992 8 6 0.000008683 -0.000011639 -0.000008096 9 1 0.000009479 0.000002502 0.000006413 10 1 0.000004458 -0.000004014 0.000005841 11 1 -0.000000354 0.000003001 -0.000005275 12 1 -0.000000723 0.000009618 -0.000003542 13 1 -0.000001957 0.000004388 -0.000005389 14 1 0.000004965 -0.000003030 0.000003402 15 1 -0.000004856 -0.000014242 0.000004382 16 1 -0.000006323 -0.000021820 -0.000001581 ------------------------------------------------------------------- Cartesian Forces: Max 0.002001248 RMS 0.000621055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002972956 RMS 0.000462183 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 45 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.13D-05 DEPred=-2.16D-05 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 5.56D-02 DXNew= 6.1328D-01 1.6677D-01 Trust test= 9.87D-01 RLast= 5.56D-02 DXMaxT set to 3.65D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00629 0.01709 0.02010 0.02082 0.02154 Eigenvalues --- 0.02269 0.02448 0.02541 0.02762 0.02863 Eigenvalues --- 0.09924 0.10227 0.12414 0.12566 0.14771 Eigenvalues --- 0.15426 0.15849 0.15995 0.18854 0.19784 Eigenvalues --- 0.20624 0.21169 0.22272 0.24345 0.28361 Eigenvalues --- 0.33234 0.33552 0.34087 0.34675 0.35167 Eigenvalues --- 0.35182 0.35297 0.35459 0.35821 0.37973 Eigenvalues --- 0.40942 0.42327 0.45769 0.47852 0.49562 Eigenvalues --- 0.514981000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.92746639D-08 EMin= 6.28592513D-03 Quartic linear search produced a step of -0.01086. Iteration 1 RMS(Cart)= 0.00049121 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64939 0.00000 -0.00001 0.00001 0.00000 2.64939 R2 2.62865 0.00000 0.00001 0.00000 0.00001 2.62866 R3 2.05157 0.00000 0.00000 0.00000 0.00000 2.05157 R4 2.58628 0.00000 0.00001 -0.00002 0.00000 2.58627 R5 2.64505 -0.00001 0.00000 0.00000 0.00000 2.64505 R6 2.68183 0.00003 0.00001 0.00011 0.00012 2.68195 R7 2.06364 0.00000 0.00000 0.00001 0.00001 2.06365 R8 2.07457 -0.00001 0.00000 -0.00004 -0.00004 2.07452 R9 2.07593 0.00000 0.00000 0.00001 0.00001 2.07594 R10 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R11 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R12 2.63316 0.00000 0.00001 0.00000 0.00000 2.63316 R13 2.05251 0.00000 0.00000 0.00001 0.00001 2.05251 R14 2.64221 0.00001 0.00000 0.00001 0.00001 2.64222 R15 2.05427 0.00000 0.00000 -0.00001 -0.00001 2.05427 R16 2.04963 0.00001 0.00000 0.00002 0.00002 2.04965 A1 2.09385 0.00000 0.00000 0.00002 0.00002 2.09386 A2 2.06782 0.00000 0.00000 0.00002 0.00002 2.06783 A3 2.12151 0.00000 0.00000 -0.00003 -0.00003 2.12148 A4 2.02350 0.00004 0.00003 0.00012 0.00015 2.02365 A5 2.09243 0.00000 0.00000 -0.00004 -0.00004 2.09239 A6 2.16723 -0.00003 -0.00003 -0.00008 -0.00011 2.16712 A7 2.05893 -0.00004 -0.00002 -0.00010 -0.00012 2.05881 A8 1.85047 0.00001 0.00000 0.00006 0.00006 1.85053 A9 1.94371 0.00000 -0.00001 -0.00001 -0.00002 1.94369 A10 1.95426 -0.00002 0.00001 -0.00019 -0.00018 1.95408 A11 1.91229 0.00000 0.00001 0.00005 0.00005 1.91234 A12 1.89863 0.00000 -0.00001 0.00005 0.00003 1.89866 A13 1.90323 0.00001 0.00000 0.00006 0.00006 1.90329 A14 2.10372 0.00000 0.00000 0.00001 0.00001 2.10373 A15 2.08359 0.00000 0.00000 0.00000 0.00000 2.08359 A16 2.09583 0.00000 0.00000 -0.00001 -0.00001 2.09582 A17 2.08122 0.00000 0.00000 -0.00001 -0.00001 2.08122 A18 2.10098 0.00000 0.00000 -0.00004 -0.00005 2.10094 A19 2.10097 0.00001 0.00000 0.00005 0.00005 2.10102 A20 2.10964 0.00000 -0.00001 -0.00001 -0.00002 2.10962 A21 2.09545 0.00001 0.00000 0.00004 0.00004 2.09549 A22 2.07810 0.00000 0.00001 -0.00003 -0.00003 2.07807 A23 2.08536 0.00001 0.00000 0.00004 0.00004 2.08540 A24 2.10792 -0.00001 -0.00002 -0.00005 -0.00006 2.10786 A25 2.08988 0.00000 0.00001 0.00001 0.00002 2.08990 D1 3.12947 -0.00045 -0.00012 0.00021 0.00008 3.12955 D2 -0.01983 0.00042 0.00007 -0.00013 -0.00005 -0.01988 D3 -0.00760 -0.00051 -0.00013 0.00023 0.00010 -0.00750 D4 3.12629 0.00036 0.00007 -0.00010 -0.00003 3.12626 D5 0.01341 -0.00016 -0.00002 0.00005 0.00003 0.01344 D6 -3.13851 -0.00012 -0.00002 0.00002 -0.00001 -3.13851 D7 -3.13285 -0.00010 -0.00001 0.00002 0.00001 -3.13284 D8 -0.00159 -0.00005 -0.00001 -0.00001 -0.00003 -0.00161 D9 2.76460 0.00297 0.00000 0.00000 0.00000 2.76460 D10 -0.36892 0.00206 -0.00021 0.00035 0.00014 -0.36878 D11 0.01481 -0.00043 -0.00008 0.00013 0.00005 0.01485 D12 -3.13400 -0.00038 -0.00008 0.00023 0.00016 -3.13384 D13 -3.13516 0.00052 0.00013 -0.00023 -0.00010 -3.13526 D14 -0.00078 0.00057 0.00014 -0.00012 0.00001 -0.00077 D15 -2.95641 0.00000 0.00027 0.00082 0.00108 -2.95533 D16 -0.87752 0.00001 0.00027 0.00090 0.00117 -0.87635 D17 1.25861 0.00000 0.00027 0.00083 0.00110 1.25972 D18 -0.00198 -0.00009 -0.00002 0.00003 0.00000 -0.00198 D19 3.13566 0.00002 0.00000 0.00001 0.00001 3.13567 D20 -3.13317 -0.00014 -0.00002 0.00006 0.00004 -3.13313 D21 0.00447 -0.00002 0.00000 0.00005 0.00005 0.00452 D22 -0.00304 0.00008 0.00001 -0.00003 -0.00001 -0.00305 D23 3.13879 0.00015 0.00003 -0.00001 0.00002 3.13882 D24 -3.14069 -0.00003 -0.00001 -0.00001 -0.00002 -3.14071 D25 0.00115 0.00003 0.00001 0.00001 0.00002 0.00116 D26 -0.00340 0.00018 0.00004 -0.00005 -0.00001 -0.00342 D27 -3.13786 0.00012 0.00003 -0.00016 -0.00012 -3.13798 D28 3.13795 0.00011 0.00002 -0.00007 -0.00005 3.13790 D29 0.00349 0.00006 0.00002 -0.00018 -0.00016 0.00334 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002334 0.001800 NO RMS Displacement 0.000491 0.001200 YES Predicted change in Energy=-3.072189D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.202160 -0.762779 -0.440081 2 6 0 0.224679 -0.321408 0.820314 3 8 0 1.536221 -0.563849 1.127133 4 6 0 2.143010 0.233892 2.131933 5 6 0 -1.523079 -0.572385 -0.832360 6 6 0 -2.430381 0.072207 0.015252 7 6 0 -1.997167 0.520979 1.261250 8 6 0 -0.674101 0.331508 1.671818 9 1 0 -0.357414 0.685269 2.647001 10 1 0 -2.690292 1.025830 1.929400 11 1 0 -3.459810 0.224378 -0.295920 12 1 0 -1.844422 -0.920935 -1.810494 13 1 0 0.517685 -1.253602 -1.087801 14 1 0 3.212223 0.016965 2.084344 15 1 0 1.976266 1.303322 1.948467 16 1 0 1.774984 -0.019390 3.135524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401997 0.000000 3 O 2.348979 1.368597 0.000000 4 C 3.620557 2.389287 1.419227 0.000000 5 C 1.391029 2.418467 3.633044 4.783025 0.000000 6 C 2.422704 2.802214 4.168307 5.042061 1.398979 7 C 2.786505 2.416741 3.698604 4.240468 2.409026 8 C 2.424934 1.399701 2.446195 2.856107 2.794404 9 H 3.413359 2.165413 2.730595 2.592519 3.878972 10 H 3.873546 3.397378 4.586298 4.901938 3.397646 11 H 3.406985 3.888358 5.254209 6.106239 2.161834 12 H 2.144777 3.400259 4.492873 5.725030 1.086965 13 H 1.085645 2.143768 2.533596 3.901411 2.166570 14 H 4.317261 3.261547 2.015585 1.092035 5.592637 15 H 3.836597 2.642070 2.086758 1.097791 4.847339 16 H 4.152911 2.802651 2.094535 1.098539 5.189136 6 7 8 9 10 6 C 0.000000 7 C 1.393407 0.000000 8 C 2.428161 1.398202 0.000000 9 H 3.405751 2.153157 1.084629 0.000000 10 H 2.154278 1.087070 2.147896 2.464398 0.000000 11 H 1.086144 2.156867 3.412278 4.300938 2.487274 12 H 2.159404 3.396771 3.881334 4.965918 4.300255 13 H 3.415493 3.871906 3.398297 4.298111 4.958874 14 H 6.010256 5.298043 3.920795 3.674986 5.990118 15 H 4.967042 4.107614 2.836442 2.513165 4.674840 16 H 5.237326 4.246648 2.874645 2.298330 4.741931 11 12 13 14 15 11 H 0.000000 12 H 2.493021 0.000000 13 H 4.316477 2.492489 0.000000 14 H 7.086940 6.451285 4.351710 0.000000 15 H 5.979325 5.802996 4.228977 1.789069 0.000000 16 H 6.263968 6.194834 4.576084 1.780999 1.788626 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0066375 1.5585156 1.2059283 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1285307631 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.81D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000085 -0.000149 -0.000010 Rot= 1.000000 0.000023 0.000007 0.000023 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.770294420 A.U. after 6 cycles NFock= 6 Conv=0.73D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000538825 -0.001854786 0.000833444 2 6 0.000486115 0.002014811 -0.000492000 3 8 0.000654576 0.001239945 -0.001822204 4 6 -0.000603286 -0.001398749 0.001480630 5 6 -0.000000296 0.000005966 -0.000002197 6 6 -0.000001093 0.000004612 0.000001172 7 6 -0.000000886 -0.000000251 -0.000000027 8 6 0.000002740 -0.000004248 -0.000000045 9 1 -0.000001520 -0.000005001 0.000002296 10 1 0.000000936 -0.000001637 0.000003391 11 1 0.000000466 0.000005690 0.000000061 12 1 0.000000369 0.000008733 -0.000002916 13 1 -0.000000983 0.000005131 -0.000004513 14 1 0.000000038 -0.000006237 0.000000408 15 1 0.000001598 -0.000005896 0.000003230 16 1 0.000000052 -0.000008083 -0.000000730 ------------------------------------------------------------------- Cartesian Forces: Max 0.002014811 RMS 0.000625209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002968836 RMS 0.000461434 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 45 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.94D-08 DEPred=-3.07D-08 R= 9.58D-01 Trust test= 9.58D-01 RLast= 2.01D-03 DXMaxT set to 3.65D-01 ITU= 0 1 0 Eigenvalues --- 0.00675 0.01709 0.02012 0.02076 0.02155 Eigenvalues --- 0.02269 0.02460 0.02590 0.02763 0.02868 Eigenvalues --- 0.09946 0.10221 0.12421 0.12521 0.14722 Eigenvalues --- 0.15285 0.15774 0.15980 0.18868 0.19771 Eigenvalues --- 0.20626 0.21146 0.22284 0.24246 0.28008 Eigenvalues --- 0.33218 0.33566 0.33957 0.34671 0.35167 Eigenvalues --- 0.35182 0.35299 0.35458 0.35766 0.37848 Eigenvalues --- 0.40846 0.42269 0.45784 0.47854 0.49516 Eigenvalues --- 0.515961000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.71459886D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95238 0.04762 Iteration 1 RMS(Cart)= 0.00005354 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R2 2.62866 0.00000 0.00000 0.00000 0.00000 2.62866 R3 2.05157 0.00000 0.00000 0.00000 0.00000 2.05157 R4 2.58627 0.00000 0.00000 0.00000 0.00000 2.58628 R5 2.64505 0.00000 0.00000 0.00000 0.00000 2.64505 R6 2.68195 0.00000 -0.00001 0.00002 0.00001 2.68196 R7 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R8 2.07452 0.00000 0.00000 -0.00001 0.00000 2.07452 R9 2.07594 0.00000 0.00000 0.00000 0.00000 2.07593 R10 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R11 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R12 2.63316 0.00000 0.00000 0.00000 0.00000 2.63315 R13 2.05251 0.00000 0.00000 0.00000 0.00000 2.05251 R14 2.64222 0.00000 0.00000 0.00000 0.00000 2.64222 R15 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R16 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 A1 2.09386 0.00000 0.00000 0.00000 0.00000 2.09387 A2 2.06783 0.00000 0.00000 0.00001 0.00000 2.06784 A3 2.12148 0.00000 0.00000 -0.00001 -0.00001 2.12147 A4 2.02365 0.00000 -0.00001 0.00001 0.00000 2.02365 A5 2.09239 0.00000 0.00000 -0.00001 -0.00001 2.09238 A6 2.16712 0.00000 0.00001 0.00000 0.00000 2.16712 A7 2.05881 0.00000 0.00001 -0.00001 -0.00001 2.05880 A8 1.85053 0.00000 0.00000 0.00000 -0.00001 1.85053 A9 1.94369 0.00000 0.00000 -0.00001 0.00000 1.94369 A10 1.95408 0.00000 0.00001 -0.00001 0.00000 1.95408 A11 1.91234 0.00000 0.00000 0.00000 0.00000 1.91234 A12 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A13 1.90329 0.00000 0.00000 0.00001 0.00001 1.90330 A14 2.10373 0.00000 0.00000 0.00000 0.00000 2.10373 A15 2.08359 0.00000 0.00000 -0.00001 -0.00001 2.08358 A16 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A17 2.08122 0.00000 0.00000 -0.00001 -0.00001 2.08121 A18 2.10094 0.00000 0.00000 0.00000 0.00000 2.10094 A19 2.10102 0.00000 0.00000 0.00001 0.00000 2.10103 A20 2.10962 0.00000 0.00000 0.00000 0.00000 2.10962 A21 2.09549 0.00000 0.00000 0.00001 0.00000 2.09550 A22 2.07807 0.00000 0.00000 -0.00001 -0.00001 2.07806 A23 2.08540 0.00000 0.00000 0.00001 0.00000 2.08541 A24 2.10786 0.00000 0.00000 0.00001 0.00001 2.10787 A25 2.08990 0.00000 0.00000 -0.00001 -0.00001 2.08988 D1 3.12955 -0.00045 0.00000 -0.00001 -0.00002 3.12953 D2 -0.01988 0.00043 0.00000 0.00001 0.00001 -0.01987 D3 -0.00750 -0.00051 0.00000 -0.00001 -0.00001 -0.00751 D4 3.12626 0.00036 0.00000 0.00001 0.00001 3.12627 D5 0.01344 -0.00016 0.00000 0.00000 0.00000 0.01344 D6 -3.13851 -0.00012 0.00000 0.00000 0.00000 -3.13851 D7 -3.13284 -0.00010 0.00000 -0.00001 -0.00001 -3.13285 D8 -0.00161 -0.00005 0.00000 0.00000 0.00000 -0.00161 D9 2.76460 0.00297 0.00000 0.00000 0.00000 2.76460 D10 -0.36878 0.00205 -0.00001 -0.00002 -0.00003 -0.36880 D11 0.01485 -0.00043 0.00000 -0.00001 -0.00001 0.01484 D12 -3.13384 -0.00038 -0.00001 0.00000 -0.00001 -3.13385 D13 -3.13526 0.00052 0.00000 0.00001 0.00002 -3.13524 D14 -0.00077 0.00057 0.00000 0.00002 0.00002 -0.00075 D15 -2.95533 0.00000 -0.00005 -0.00007 -0.00012 -2.95545 D16 -0.87635 0.00000 -0.00006 -0.00007 -0.00013 -0.87648 D17 1.25972 0.00000 -0.00005 -0.00006 -0.00012 1.25960 D18 -0.00198 -0.00009 0.00000 0.00000 0.00000 -0.00198 D19 3.13567 0.00002 0.00000 0.00000 0.00000 3.13567 D20 -3.13313 -0.00014 0.00000 0.00000 -0.00001 -3.13314 D21 0.00452 -0.00002 0.00000 0.00000 -0.00001 0.00451 D22 -0.00305 0.00008 0.00000 0.00000 0.00000 -0.00305 D23 3.13882 0.00015 0.00000 0.00001 0.00001 3.13882 D24 -3.14071 -0.00003 0.00000 0.00000 0.00000 -3.14070 D25 0.00116 0.00003 0.00000 0.00001 0.00001 0.00117 D26 -0.00342 0.00018 0.00000 0.00000 0.00000 -0.00341 D27 -3.13798 0.00013 0.00001 0.00000 0.00000 -3.13798 D28 3.13790 0.00011 0.00000 0.00000 0.00000 3.13790 D29 0.00334 0.00007 0.00001 -0.00001 0.00000 0.00333 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000218 0.001800 YES RMS Displacement 0.000054 0.001200 YES Predicted change in Energy=-4.188992D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.402 -DE/DX = 0.0 ! ! R2 R(1,5) 1.391 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0856 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3686 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3997 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4192 -DE/DX = 0.0 ! ! R7 R(4,14) 1.092 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0978 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0985 -DE/DX = 0.0 ! ! R10 R(5,6) 1.399 -DE/DX = 0.0 ! ! R11 R(5,12) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3934 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0861 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3982 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0871 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0846 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.9696 -DE/DX = 0.0 ! ! A2 A(2,1,13) 118.4781 -DE/DX = 0.0 ! ! A3 A(5,1,13) 121.5517 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.9466 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8849 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.1668 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.9611 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.0278 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.3653 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.9604 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.5693 -DE/DX = 0.0 ! ! A12 A(14,4,16) 108.7854 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.0503 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.5348 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.3809 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0816 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.2449 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.3748 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.3799 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.8724 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0629 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.0647 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.4848 -DE/DX = 0.0 ! ! A24 A(2,8,9) 120.7716 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.7423 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 179.3099 -DE/DX = -0.0004 ! ! D2 D(5,1,2,8) -1.1393 -DE/DX = 0.0004 ! ! D3 D(13,1,2,3) -0.4296 -DE/DX = -0.0005 ! ! D4 D(13,1,2,8) 179.1213 -DE/DX = 0.0004 ! ! D5 D(2,1,5,6) 0.7702 -DE/DX = -0.0002 ! ! D6 D(2,1,5,12) -179.8236 -DE/DX = -0.0001 ! ! D7 D(13,1,5,6) -179.4985 -DE/DX = -0.0001 ! ! D8 D(13,1,5,12) -0.0924 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 158.4 -DE/DX = 0.003 ! ! D10 D(8,2,3,4) -21.1294 -DE/DX = 0.0021 ! ! D11 D(1,2,8,7) 0.8509 -DE/DX = -0.0004 ! ! D12 D(1,2,8,9) -179.5559 -DE/DX = -0.0004 ! ! D13 D(3,2,8,7) -179.6372 -DE/DX = 0.0005 ! ! D14 D(3,2,8,9) -0.044 -DE/DX = 0.0006 ! ! D15 D(2,3,4,14) -169.3277 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -50.211 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 72.1766 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) -0.1134 -DE/DX = -0.0001 ! ! D19 D(1,5,6,11) 179.6609 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) -179.5154 -DE/DX = -0.0001 ! ! D21 D(12,5,6,11) 0.2589 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.1749 -DE/DX = 0.0001 ! ! D23 D(5,6,7,10) 179.8409 -DE/DX = 0.0001 ! ! D24 D(11,6,7,8) -179.9491 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.0667 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) -0.1958 -DE/DX = 0.0002 ! ! D27 D(6,7,8,9) -179.7932 -DE/DX = 0.0001 ! ! D28 D(10,7,8,2) 179.7886 -DE/DX = 0.0001 ! ! D29 D(10,7,8,9) 0.1911 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01579764 RMS(Int)= 0.00480293 Iteration 2 RMS(Cart)= 0.00020282 RMS(Int)= 0.00480066 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00480066 Iteration 1 RMS(Cart)= 0.00644931 RMS(Int)= 0.00196179 Iteration 2 RMS(Cart)= 0.00263475 RMS(Int)= 0.00218597 Iteration 3 RMS(Cart)= 0.00107646 RMS(Int)= 0.00238617 Iteration 4 RMS(Cart)= 0.00043983 RMS(Int)= 0.00248137 Iteration 5 RMS(Cart)= 0.00017972 RMS(Int)= 0.00252220 Iteration 6 RMS(Cart)= 0.00007344 RMS(Int)= 0.00253919 Iteration 7 RMS(Cart)= 0.00003001 RMS(Int)= 0.00254618 Iteration 8 RMS(Cart)= 0.00001226 RMS(Int)= 0.00254904 Iteration 9 RMS(Cart)= 0.00000501 RMS(Int)= 0.00255022 Iteration 10 RMS(Cart)= 0.00000205 RMS(Int)= 0.00255070 Iteration 11 RMS(Cart)= 0.00000084 RMS(Int)= 0.00255089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.203357 -0.759916 -0.447676 2 6 0 0.233264 -0.296739 0.801528 3 8 0 1.546303 -0.536874 1.103733 4 6 0 2.139793 0.224877 2.143887 5 6 0 -1.529220 -0.583496 -0.829694 6 6 0 -2.433099 0.064871 0.018669 7 6 0 -1.991970 0.529571 1.256016 8 6 0 -0.663832 0.354164 1.656370 9 1 0 -0.341648 0.718029 2.626024 10 1 0 -2.683080 1.034971 1.925838 11 1 0 -3.466579 0.205647 -0.284355 12 1 0 -1.857446 -0.946905 -1.800115 13 1 0 0.513352 -1.255154 -1.095516 14 1 0 3.211622 0.022261 2.092051 15 1 0 1.961500 1.299175 2.004652 16 1 0 1.770641 -0.074481 3.134370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402028 0.000000 3 O 2.349027 1.368600 0.000000 4 C 3.629927 2.389323 1.419301 0.000000 5 C 1.391033 2.418567 3.633064 4.791378 0.000000 6 C 2.422705 2.802342 4.168345 5.045146 1.398962 7 C 2.786481 2.416819 3.698632 4.237053 2.408991 8 C 2.424917 1.399717 2.446233 2.848631 2.794390 9 H 3.413368 2.165424 2.730662 2.575500 3.878954 10 H 3.873527 3.397437 4.586309 4.895293 3.397614 11 H 3.406994 3.888492 5.254248 6.109676 2.161828 12 H 2.144776 3.400343 4.492879 5.736387 1.086975 13 H 1.085647 2.143779 2.533695 3.915295 2.166538 14 H 4.327135 3.261568 2.015612 1.092043 5.601706 15 H 3.865278 2.642205 2.086892 1.097857 4.874740 16 H 4.146992 2.802691 2.094665 1.098611 5.182854 6 7 8 9 10 6 C 0.000000 7 C 1.393402 0.000000 8 C 2.428181 1.398214 0.000000 9 H 3.405744 2.153139 1.084634 0.000000 10 H 2.154270 1.087071 2.147900 2.464350 0.000000 11 H 1.086151 2.156882 3.412311 4.300935 2.487288 12 H 2.159407 3.396765 3.881338 4.965920 4.300259 13 H 3.415471 3.871897 3.398315 4.298179 4.958873 14 H 6.013618 5.294685 3.913964 3.659910 5.983370 15 H 4.977965 4.096666 2.811888 2.455264 4.652756 16 H 5.234352 4.248569 2.880083 2.312629 4.746268 11 12 13 14 15 11 H 0.000000 12 H 2.493033 0.000000 13 H 4.316454 2.492421 0.000000 14 H 7.090790 6.464030 4.367268 0.000000 15 H 5.991611 5.839989 4.269985 1.789120 0.000000 16 H 6.260561 6.186540 4.568008 1.781070 1.788748 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0159035 1.5586953 1.2040631 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1295032030 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.81D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.001424 0.011063 -0.010980 Rot= 0.999999 0.000361 -0.000765 -0.000880 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.770567818 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000274984 -0.001227584 0.000448068 2 6 0.000130000 -0.000049563 0.000663090 3 8 0.000481527 0.001987258 -0.001850830 4 6 -0.000390397 -0.001279546 0.001018608 5 6 0.000223748 0.000190389 -0.000046075 6 6 -0.000108792 -0.000000539 0.000129899 7 6 -0.000022885 0.000052769 -0.000167248 8 6 0.000123755 0.000469965 -0.000081116 9 1 -0.000110046 -0.000013351 -0.000042297 10 1 0.000008073 -0.000004004 0.000007371 11 1 0.000004572 -0.000001876 0.000008721 12 1 0.000015781 -0.000022305 0.000022063 13 1 -0.000011407 -0.000039053 -0.000002678 14 1 -0.000028042 0.000020862 -0.000038483 15 1 0.000200627 -0.000042720 0.000037586 16 1 -0.000241528 -0.000040701 -0.000106679 ------------------------------------------------------------------- Cartesian Forces: Max 0.001987258 RMS 0.000524448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002164099 RMS 0.000369221 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 46 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00675 0.01709 0.02012 0.02076 0.02155 Eigenvalues --- 0.02269 0.02459 0.02590 0.02763 0.02868 Eigenvalues --- 0.09946 0.10221 0.12421 0.12521 0.14721 Eigenvalues --- 0.15284 0.15774 0.15980 0.18868 0.19773 Eigenvalues --- 0.20626 0.21140 0.22283 0.24248 0.28007 Eigenvalues --- 0.33217 0.33566 0.33956 0.34671 0.35167 Eigenvalues --- 0.35182 0.35299 0.35458 0.35765 0.37848 Eigenvalues --- 0.40845 0.42269 0.45784 0.47854 0.49516 Eigenvalues --- 0.515991000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.46129879D-05 EMin= 6.74843246D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00670912 RMS(Int)= 0.00005097 Iteration 2 RMS(Cart)= 0.00006473 RMS(Int)= 0.00001219 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001219 Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64945 0.00000 0.00000 0.00055 0.00056 2.65001 R2 2.62867 -0.00013 0.00000 -0.00057 -0.00057 2.62810 R3 2.05158 0.00001 0.00000 0.00001 0.00001 2.05158 R4 2.58628 -0.00030 0.00000 -0.00091 -0.00091 2.58537 R5 2.64508 0.00013 0.00000 0.00003 0.00003 2.64512 R6 2.68209 -0.00024 0.00000 -0.00124 -0.00124 2.68085 R7 2.06366 -0.00003 0.00000 -0.00022 -0.00022 2.06344 R8 2.07465 -0.00007 0.00000 0.00012 0.00012 2.07477 R9 2.07607 -0.00001 0.00000 -0.00012 -0.00012 2.07595 R10 2.64366 0.00007 0.00000 0.00037 0.00037 2.64402 R11 2.05409 -0.00002 0.00000 -0.00002 -0.00002 2.05407 R12 2.63315 -0.00009 0.00000 -0.00043 -0.00043 2.63271 R13 2.05253 -0.00001 0.00000 -0.00004 -0.00004 2.05249 R14 2.64224 0.00005 0.00000 0.00041 0.00041 2.64265 R15 2.05427 0.00000 0.00000 0.00001 0.00001 2.05427 R16 2.04966 -0.00008 0.00000 -0.00027 -0.00027 2.04939 A1 2.09396 -0.00002 0.00000 0.00012 0.00013 2.09410 A2 2.06780 0.00002 0.00000 -0.00023 -0.00024 2.06757 A3 2.12141 0.00000 0.00000 0.00011 0.00010 2.12151 A4 2.02368 -0.00044 0.00000 -0.00212 -0.00218 2.02150 A5 2.09230 0.00001 0.00000 -0.00008 -0.00011 2.09219 A6 2.16715 0.00042 0.00000 0.00238 0.00232 2.16948 A7 2.05877 0.00034 0.00000 0.00152 0.00152 2.06029 A8 1.85048 0.00000 0.00000 -0.00038 -0.00038 1.85010 A9 1.94372 0.00023 0.00000 0.00077 0.00077 1.94449 A10 1.95409 -0.00033 0.00000 -0.00079 -0.00079 1.95330 A11 1.91233 -0.00011 0.00000 -0.00064 -0.00064 1.91169 A12 1.89867 0.00018 0.00000 0.00114 0.00114 1.89981 A13 1.90330 0.00004 0.00000 -0.00010 -0.00009 1.90321 A14 2.10374 0.00006 0.00000 0.00010 0.00010 2.10384 A15 2.08357 -0.00005 0.00000 -0.00009 -0.00009 2.08348 A16 2.09584 -0.00001 0.00000 -0.00001 -0.00001 2.09583 A17 2.08119 -0.00003 0.00000 -0.00029 -0.00029 2.08090 A18 2.10094 0.00002 0.00000 0.00014 0.00014 2.10109 A19 2.10105 0.00001 0.00000 0.00014 0.00014 2.10119 A20 2.10964 0.00004 0.00000 0.00050 0.00050 2.11014 A21 2.09549 -0.00001 0.00000 -0.00005 -0.00005 2.09544 A22 2.07806 -0.00003 0.00000 -0.00046 -0.00046 2.07760 A23 2.08548 -0.00006 0.00000 -0.00040 -0.00039 2.08508 A24 2.10785 0.00012 0.00000 0.00124 0.00124 2.10909 A25 2.08984 -0.00006 0.00000 -0.00084 -0.00084 2.08900 D1 3.12002 -0.00005 0.00000 0.01140 0.01138 3.13140 D2 -0.01085 0.00019 0.00000 -0.00640 -0.00640 -0.01725 D3 -0.01838 -0.00010 0.00000 0.01200 0.01198 -0.00641 D4 3.13392 0.00014 0.00000 -0.00581 -0.00580 3.12812 D5 0.00995 -0.00011 0.00000 0.00156 0.00156 0.01151 D6 -3.14096 -0.00004 0.00000 0.00193 0.00193 -3.13904 D7 -3.13492 -0.00005 0.00000 0.00095 0.00094 -3.13399 D8 -0.00266 0.00001 0.00000 0.00131 0.00131 -0.00135 D9 2.82743 0.00216 0.00000 0.00000 0.00000 2.82743 D10 -0.32539 0.00191 0.00000 0.01864 0.01864 -0.30675 D11 0.00574 -0.00018 0.00000 0.00732 0.00732 0.01306 D12 3.14128 -0.00013 0.00000 0.00700 0.00701 -3.13490 D13 -3.12421 0.00009 0.00000 -0.01200 -0.01202 -3.13623 D14 0.01133 0.00013 0.00000 -0.01232 -0.01233 -0.00100 D15 -2.95544 -0.00016 0.00000 -0.02756 -0.02756 -2.98300 D16 -0.87650 -0.00016 0.00000 -0.02814 -0.02814 -0.90464 D17 1.25962 -0.00019 0.00000 -0.02828 -0.02828 1.23134 D18 -0.00389 0.00001 0.00000 0.00230 0.00231 -0.00158 D19 3.13620 0.00004 0.00000 0.00036 0.00037 3.13656 D20 -3.13609 -0.00006 0.00000 0.00194 0.00193 -3.13416 D21 0.00400 -0.00003 0.00000 0.00000 -0.00001 0.00399 D22 -0.00127 0.00001 0.00000 -0.00134 -0.00134 -0.00261 D23 -3.14126 0.00004 0.00000 -0.00283 -0.00283 3.13909 D24 -3.14135 -0.00002 0.00000 0.00060 0.00060 -3.14075 D25 0.00183 0.00001 0.00000 -0.00089 -0.00090 0.00094 D26 0.00031 0.00008 0.00000 -0.00347 -0.00347 -0.00316 D27 -3.13530 0.00003 0.00000 -0.00316 -0.00317 -3.13847 D28 3.14032 0.00004 0.00000 -0.00199 -0.00199 3.13833 D29 0.00472 0.00000 0.00000 -0.00169 -0.00169 0.00303 Item Value Threshold Converged? Maximum Force 0.000438 0.000450 YES RMS Force 0.000153 0.000300 YES Maximum Displacement 0.028829 0.001800 NO RMS Displacement 0.006719 0.001200 NO Predicted change in Energy=-2.239344D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.203440 -0.759865 -0.446914 2 6 0 0.231825 -0.301575 0.804894 3 8 0 1.548127 -0.531116 1.098840 4 6 0 2.140633 0.226477 2.141696 5 6 0 -1.528735 -0.582786 -0.829499 6 6 0 -2.433721 0.063150 0.019857 7 6 0 -1.992914 0.526929 1.257405 8 6 0 -0.664669 0.351992 1.658363 9 1 0 -0.343355 0.718256 2.627242 10 1 0 -2.683955 1.032752 1.926986 11 1 0 -3.467051 0.204202 -0.283477 12 1 0 -1.856038 -0.944006 -1.801039 13 1 0 0.514227 -1.252409 -1.095754 14 1 0 3.210332 0.011324 2.099743 15 1 0 1.976756 1.302587 1.998288 16 1 0 1.758219 -0.065913 3.129153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402322 0.000000 3 O 2.347269 1.368118 0.000000 4 C 3.628836 2.389441 1.418647 0.000000 5 C 1.390731 2.418654 3.631562 4.790320 0.000000 6 C 2.422681 2.802578 4.168030 5.045156 1.399156 7 C 2.786173 2.416743 3.699131 4.237741 2.408754 8 C 2.425108 1.399735 2.447327 2.849400 2.794615 9 H 3.413920 2.166065 2.733980 2.578332 3.879032 10 H 3.873219 3.397247 4.587159 4.896205 3.397455 11 H 3.406948 3.888707 5.253904 6.109671 2.162073 12 H 2.144444 3.400407 4.490892 5.734855 1.086967 13 H 1.085651 2.143898 2.530900 3.913232 2.166329 14 H 4.328283 3.262828 2.014689 1.091928 5.602872 15 H 3.871172 2.653735 2.086910 1.097922 4.882568 16 H 4.137382 2.790627 2.093495 1.098546 5.171281 6 7 8 9 10 6 C 0.000000 7 C 1.393172 0.000000 8 C 2.428514 1.398429 0.000000 9 H 3.405474 2.152696 1.084490 0.000000 10 H 2.154040 1.087075 2.147815 2.463265 0.000000 11 H 1.086130 2.156746 3.412614 4.300467 2.487143 12 H 2.159570 3.396537 3.881550 4.965983 4.300138 13 H 3.415506 3.871583 3.398390 4.298798 4.958556 14 H 6.015310 5.296144 3.914908 3.661516 5.984628 15 H 4.990260 4.112034 2.827773 2.473851 4.669059 16 H 5.220799 4.233899 2.865005 2.298576 4.731298 11 12 13 14 15 11 H 0.000000 12 H 2.493339 0.000000 13 H 4.316490 2.492126 0.000000 14 H 7.092559 6.465049 4.367746 0.000000 15 H 6.003993 5.845713 4.270841 1.788676 0.000000 16 H 6.246796 6.175815 4.561264 1.781651 1.788688 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0154844 1.5589434 1.2041763 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1474213279 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.81D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.001045 0.001322 -0.000174 Rot= 1.000000 -0.000331 -0.000284 -0.000511 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.770589845 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000445822 -0.001592749 0.000764089 2 6 0.000408113 0.001688997 -0.000507508 3 8 0.000515037 0.001172866 -0.001503248 4 6 -0.000498680 -0.001250780 0.001260374 5 6 -0.000009234 0.000007325 -0.000002941 6 6 -0.000004562 0.000004116 0.000002948 7 6 -0.000004757 0.000003947 -0.000002977 8 6 0.000017268 -0.000018946 -0.000015643 9 1 0.000005297 0.000004725 0.000008327 10 1 0.000003537 -0.000001293 0.000005911 11 1 0.000000722 0.000005927 -0.000001786 12 1 0.000002996 0.000006357 -0.000001615 13 1 -0.000004547 0.000001264 -0.000006102 14 1 0.000010455 -0.000000100 0.000005670 15 1 0.000000596 -0.000014500 -0.000000081 16 1 0.000003582 -0.000017157 -0.000005418 ------------------------------------------------------------------- Cartesian Forces: Max 0.001688997 RMS 0.000538144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002588432 RMS 0.000402472 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 46 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.20D-05 DEPred=-2.24D-05 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 5.94D-02 DXNew= 6.1328D-01 1.7813D-01 Trust test= 9.84D-01 RLast= 5.94D-02 DXMaxT set to 3.65D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00692 0.01709 0.02013 0.02078 0.02154 Eigenvalues --- 0.02269 0.02454 0.02559 0.02762 0.02862 Eigenvalues --- 0.09947 0.10224 0.12420 0.12525 0.14722 Eigenvalues --- 0.15277 0.15772 0.15980 0.18874 0.19765 Eigenvalues --- 0.20626 0.21142 0.22286 0.24264 0.28160 Eigenvalues --- 0.33239 0.33565 0.33958 0.34670 0.35167 Eigenvalues --- 0.35182 0.35299 0.35458 0.35791 0.37852 Eigenvalues --- 0.40858 0.42281 0.45785 0.47850 0.49525 Eigenvalues --- 0.516031000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.01632761D-08 EMin= 6.91637148D-03 Quartic linear search produced a step of -0.01341. Iteration 1 RMS(Cart)= 0.00044261 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65001 -0.00001 -0.00001 -0.00004 -0.00005 2.64996 R2 2.62810 0.00001 0.00001 0.00002 0.00003 2.62813 R3 2.05158 0.00000 0.00000 0.00001 0.00001 2.05159 R4 2.58537 -0.00001 0.00001 -0.00003 -0.00002 2.58535 R5 2.64512 -0.00002 0.00000 -0.00001 -0.00001 2.64510 R6 2.68085 0.00005 0.00002 0.00015 0.00017 2.68102 R7 2.06344 0.00001 0.00000 0.00002 0.00002 2.06347 R8 2.07477 -0.00001 0.00000 -0.00005 -0.00005 2.07472 R9 2.07595 0.00000 0.00000 -0.00002 -0.00001 2.07594 R10 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R11 2.05407 0.00000 0.00000 -0.00001 0.00000 2.05406 R12 2.63271 0.00000 0.00001 -0.00001 0.00000 2.63271 R13 2.05249 0.00000 0.00000 0.00000 0.00000 2.05249 R14 2.64265 0.00000 -0.00001 0.00000 0.00000 2.64265 R15 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R16 2.04939 0.00001 0.00000 0.00002 0.00002 2.04941 A1 2.09410 0.00000 0.00000 0.00001 0.00001 2.09410 A2 2.06757 0.00001 0.00000 0.00005 0.00005 2.06762 A3 2.12151 -0.00001 0.00000 -0.00006 -0.00006 2.12145 A4 2.02150 0.00004 0.00003 0.00014 0.00017 2.02167 A5 2.09219 0.00000 0.00000 -0.00004 -0.00004 2.09215 A6 2.16948 -0.00004 -0.00003 -0.00010 -0.00013 2.16935 A7 2.06029 -0.00004 -0.00002 -0.00013 -0.00015 2.06014 A8 1.85010 0.00002 0.00001 0.00005 0.00006 1.85016 A9 1.94449 -0.00001 -0.00001 -0.00003 -0.00004 1.94445 A10 1.95330 -0.00001 0.00001 -0.00013 -0.00011 1.95318 A11 1.91169 0.00000 0.00001 -0.00001 0.00000 1.91169 A12 1.89981 0.00000 -0.00002 0.00001 -0.00001 1.89981 A13 1.90321 0.00001 0.00000 0.00010 0.00010 1.90331 A14 2.10384 0.00000 0.00000 0.00003 0.00003 2.10387 A15 2.08348 -0.00001 0.00000 -0.00005 -0.00005 2.08343 A16 2.09583 0.00000 0.00000 0.00002 0.00002 2.09584 A17 2.08090 -0.00001 0.00000 -0.00004 -0.00003 2.08087 A18 2.10109 0.00000 0.00000 0.00000 0.00000 2.10108 A19 2.10119 0.00001 0.00000 0.00004 0.00003 2.10123 A20 2.11014 0.00000 -0.00001 -0.00001 -0.00002 2.11012 A21 2.09544 0.00001 0.00000 0.00004 0.00004 2.09548 A22 2.07760 0.00000 0.00001 -0.00003 -0.00002 2.07758 A23 2.08508 0.00001 0.00001 0.00005 0.00006 2.08514 A24 2.10909 0.00000 -0.00002 -0.00001 -0.00003 2.10906 A25 2.08900 0.00000 0.00001 -0.00004 -0.00003 2.08897 D1 3.13140 -0.00039 -0.00015 0.00022 0.00007 3.13147 D2 -0.01725 0.00037 0.00009 -0.00011 -0.00002 -0.01728 D3 -0.00641 -0.00044 -0.00016 0.00028 0.00012 -0.00628 D4 3.12812 0.00031 0.00008 -0.00004 0.00003 3.12816 D5 0.01151 -0.00014 -0.00002 0.00004 0.00002 0.01153 D6 -3.13904 -0.00010 -0.00003 0.00004 0.00001 -3.13902 D7 -3.13399 -0.00009 -0.00001 -0.00002 -0.00003 -3.13402 D8 -0.00135 -0.00004 -0.00002 -0.00002 -0.00004 -0.00139 D9 2.82743 0.00259 0.00000 0.00000 0.00000 2.82743 D10 -0.30675 0.00179 -0.00025 0.00034 0.00009 -0.30665 D11 0.01306 -0.00037 -0.00010 0.00010 0.00000 0.01306 D12 -3.13490 -0.00033 -0.00009 0.00021 0.00012 -3.13478 D13 -3.13623 0.00045 0.00016 -0.00026 -0.00009 -3.13633 D14 -0.00100 0.00050 0.00017 -0.00014 0.00003 -0.00098 D15 -2.98300 0.00001 0.00037 0.00059 0.00095 -2.98205 D16 -0.90464 0.00001 0.00038 0.00059 0.00097 -0.90367 D17 1.23134 0.00001 0.00038 0.00061 0.00099 1.23233 D18 -0.00158 -0.00008 -0.00003 0.00003 0.00000 -0.00158 D19 3.13656 0.00002 0.00000 -0.00003 -0.00003 3.13653 D20 -3.13416 -0.00012 -0.00003 0.00003 0.00001 -3.13415 D21 0.00399 -0.00002 0.00000 -0.00002 -0.00002 0.00396 D22 -0.00261 0.00007 0.00002 -0.00004 -0.00002 -0.00263 D23 3.13909 0.00013 0.00004 -0.00003 0.00001 3.13909 D24 -3.14075 -0.00003 -0.00001 0.00002 0.00001 -3.14074 D25 0.00094 0.00003 0.00001 0.00003 0.00004 0.00098 D26 -0.00316 0.00015 0.00005 -0.00003 0.00002 -0.00314 D27 -3.13847 0.00011 0.00004 -0.00014 -0.00010 -3.13856 D28 3.13833 0.00010 0.00003 -0.00003 -0.00001 3.13832 D29 0.00303 0.00005 0.00002 -0.00015 -0.00013 0.00290 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002121 0.001800 NO RMS Displacement 0.000443 0.001200 YES Predicted change in Energy=-3.197129D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.203460 -0.760037 -0.446947 2 6 0 0.231913 -0.301771 0.804803 3 8 0 1.548187 -0.531283 1.098861 4 6 0 2.140457 0.226514 2.141823 5 6 0 -1.528765 -0.582813 -0.829483 6 6 0 -2.433660 0.063270 0.019855 7 6 0 -1.992733 0.527055 1.257357 8 6 0 -0.664492 0.351938 1.658244 9 1 0 -0.343069 0.718300 2.627064 10 1 0 -2.683646 1.032996 1.926981 11 1 0 -3.466974 0.204445 -0.283479 12 1 0 -1.856110 -0.944052 -1.801000 13 1 0 0.514064 -1.252738 -1.095830 14 1 0 3.210339 0.012278 2.099501 15 1 0 1.975633 1.302500 1.998775 16 1 0 1.758559 -0.066602 3.129256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402297 0.000000 3 O 2.347365 1.368110 0.000000 4 C 3.628906 2.389403 1.418735 0.000000 5 C 1.390746 2.418649 3.631639 4.790289 0.000000 6 C 2.422711 2.802620 4.168076 5.044992 1.399154 7 C 2.786173 2.416777 3.699097 4.237437 2.408730 8 C 2.425050 1.399728 2.447230 2.849090 2.794551 9 H 3.413871 2.166053 2.733809 2.577831 3.878981 10 H 3.873219 3.397259 4.587065 4.895768 3.397453 11 H 3.406974 3.888750 5.253951 6.109489 2.162071 12 H 2.144428 3.400378 4.490970 5.734860 1.086964 13 H 1.085654 2.143911 2.531122 3.913533 2.166308 14 H 4.328382 3.262804 2.014817 1.091941 5.602873 15 H 3.870926 2.653266 2.086940 1.097897 4.882035 16 H 4.137584 2.790884 2.093487 1.098538 5.171518 6 7 8 9 10 6 C 0.000000 7 C 1.393171 0.000000 8 C 2.428499 1.398429 0.000000 9 H 3.405463 2.152688 1.084503 0.000000 10 H 2.154064 1.087075 2.147800 2.463220 0.000000 11 H 1.086130 2.156766 3.412616 4.300476 2.487214 12 H 2.159576 3.396523 3.881483 4.965929 4.300160 13 H 3.415510 3.871588 3.398368 4.298792 4.958560 14 H 6.015168 5.295863 3.914637 3.661078 5.984203 15 H 4.989358 4.110834 2.826622 2.472330 4.667619 16 H 5.221106 4.234221 2.865349 2.298936 4.731571 11 12 13 14 15 11 H 0.000000 12 H 2.493351 0.000000 13 H 4.316476 2.492042 0.000000 14 H 7.092392 6.465089 4.368101 0.000000 15 H 6.003031 5.845301 4.271067 1.788664 0.000000 16 H 6.247113 6.176016 4.561474 1.781651 1.788728 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0153708 1.5590053 1.2042088 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1489218701 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.81D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000083 -0.000134 -0.000021 Rot= 1.000000 0.000017 0.000005 0.000020 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.770589876 A.U. after 6 cycles NFock= 6 Conv=0.94D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000448520 -0.001609322 0.000744860 2 6 0.000404594 0.001703980 -0.000484169 3 8 0.000540550 0.001198857 -0.001485491 4 6 -0.000498112 -0.001294797 0.001226849 5 6 -0.000000597 0.000005682 -0.000001123 6 6 -0.000001379 0.000003400 -0.000001009 7 6 0.000000270 0.000000984 0.000000899 8 6 0.000002084 -0.000002898 0.000000156 9 1 -0.000001606 -0.000004120 0.000002188 10 1 0.000001241 -0.000000621 0.000003053 11 1 0.000000858 0.000005470 0.000000108 12 1 0.000000161 0.000006802 -0.000002828 13 1 -0.000002042 0.000004138 -0.000003948 14 1 0.000000402 -0.000005597 -0.000000225 15 1 0.000001831 -0.000005109 0.000002250 16 1 0.000000265 -0.000006850 -0.000001573 ------------------------------------------------------------------- Cartesian Forces: Max 0.001703980 RMS 0.000540328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002583267 RMS 0.000401494 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 46 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.14D-08 DEPred=-3.20D-08 R= 9.81D-01 Trust test= 9.81D-01 RLast= 1.75D-03 DXMaxT set to 3.65D-01 ITU= 0 1 0 Eigenvalues --- 0.00707 0.01708 0.02017 0.02076 0.02154 Eigenvalues --- 0.02270 0.02462 0.02596 0.02762 0.02865 Eigenvalues --- 0.09927 0.10230 0.12351 0.12451 0.14701 Eigenvalues --- 0.15086 0.15743 0.15977 0.18869 0.19782 Eigenvalues --- 0.20645 0.21103 0.22295 0.24332 0.28258 Eigenvalues --- 0.33301 0.33550 0.33932 0.34670 0.35170 Eigenvalues --- 0.35182 0.35303 0.35459 0.35804 0.37769 Eigenvalues --- 0.40671 0.42282 0.45782 0.47882 0.49490 Eigenvalues --- 0.519941000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.56957720D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97838 0.02162 Iteration 1 RMS(Cart)= 0.00002525 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64996 0.00000 0.00000 0.00000 0.00000 2.64996 R2 2.62813 0.00000 0.00000 0.00000 0.00000 2.62813 R3 2.05159 0.00000 0.00000 0.00000 0.00000 2.05159 R4 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R5 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R6 2.68102 0.00000 0.00000 0.00001 0.00001 2.68103 R7 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R8 2.07472 0.00000 0.00000 0.00000 0.00000 2.07472 R9 2.07594 0.00000 0.00000 0.00000 0.00000 2.07593 R10 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R11 2.05406 0.00000 0.00000 0.00000 0.00000 2.05407 R12 2.63271 0.00000 0.00000 0.00000 0.00000 2.63271 R13 2.05249 0.00000 0.00000 0.00000 0.00000 2.05249 R14 2.64265 0.00000 0.00000 0.00000 0.00000 2.64265 R15 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R16 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 A1 2.09410 0.00000 0.00000 0.00001 0.00000 2.09411 A2 2.06762 0.00000 0.00000 0.00001 0.00001 2.06763 A3 2.12145 0.00000 0.00000 -0.00002 -0.00001 2.12144 A4 2.02167 0.00000 0.00000 0.00001 0.00000 2.02167 A5 2.09215 0.00000 0.00000 -0.00001 -0.00001 2.09214 A6 2.16935 0.00000 0.00000 0.00000 0.00000 2.16935 A7 2.06014 0.00000 0.00000 0.00000 0.00001 2.06015 A8 1.85016 0.00000 0.00000 0.00000 -0.00001 1.85015 A9 1.94445 0.00000 0.00000 0.00000 0.00000 1.94445 A10 1.95318 0.00000 0.00000 0.00000 0.00000 1.95318 A11 1.91169 0.00000 0.00000 0.00000 0.00000 1.91168 A12 1.89981 0.00000 0.00000 0.00000 0.00000 1.89981 A13 1.90331 0.00000 0.00000 0.00001 0.00001 1.90332 A14 2.10387 0.00000 0.00000 0.00000 0.00000 2.10387 A15 2.08343 0.00000 0.00000 -0.00001 -0.00001 2.08343 A16 2.09584 0.00000 0.00000 0.00001 0.00001 2.09585 A17 2.08087 0.00000 0.00000 -0.00001 -0.00001 2.08086 A18 2.10108 0.00000 0.00000 0.00000 0.00000 2.10109 A19 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A20 2.11012 0.00000 0.00000 0.00000 0.00000 2.11012 A21 2.09548 0.00000 0.00000 0.00001 0.00001 2.09549 A22 2.07758 0.00000 0.00000 -0.00001 -0.00001 2.07757 A23 2.08514 0.00000 0.00000 0.00000 0.00000 2.08515 A24 2.10906 0.00000 0.00000 0.00001 0.00001 2.10907 A25 2.08897 0.00000 0.00000 -0.00001 -0.00001 2.08895 D1 3.13147 -0.00039 0.00000 0.00000 -0.00001 3.13146 D2 -0.01728 0.00037 0.00000 0.00002 0.00002 -0.01726 D3 -0.00628 -0.00045 0.00000 -0.00001 -0.00001 -0.00630 D4 3.12816 0.00031 0.00000 0.00001 0.00001 3.12817 D5 0.01153 -0.00014 0.00000 0.00000 0.00000 0.01153 D6 -3.13902 -0.00010 0.00000 0.00000 0.00000 -3.13902 D7 -3.13402 -0.00009 0.00000 0.00000 0.00000 -3.13402 D8 -0.00139 -0.00004 0.00000 0.00001 0.00001 -0.00138 D9 2.82743 0.00258 0.00000 0.00000 0.00000 2.82743 D10 -0.30665 0.00178 0.00000 -0.00002 -0.00002 -0.30668 D11 0.01306 -0.00037 0.00000 -0.00002 -0.00002 0.01304 D12 -3.13478 -0.00033 0.00000 -0.00002 -0.00002 -3.13480 D13 -3.13633 0.00045 0.00000 0.00000 0.00001 -3.13632 D14 -0.00098 0.00050 0.00000 0.00000 0.00000 -0.00097 D15 -2.98205 0.00000 -0.00002 -0.00002 -0.00004 -2.98209 D16 -0.90367 0.00000 -0.00002 -0.00003 -0.00005 -0.90373 D17 1.23233 0.00000 -0.00002 -0.00002 -0.00004 1.23229 D18 -0.00158 -0.00008 0.00000 -0.00001 -0.00001 -0.00159 D19 3.13653 0.00002 0.00000 -0.00001 -0.00001 3.13653 D20 -3.13415 -0.00012 0.00000 -0.00001 -0.00001 -3.13416 D21 0.00396 -0.00002 0.00000 -0.00001 -0.00001 0.00395 D22 -0.00263 0.00007 0.00000 0.00000 0.00000 -0.00262 D23 3.13909 0.00013 0.00000 0.00001 0.00001 3.13911 D24 -3.14074 -0.00003 0.00000 0.00000 0.00000 -3.14074 D25 0.00098 0.00003 0.00000 0.00001 0.00001 0.00099 D26 -0.00314 0.00015 0.00000 0.00001 0.00001 -0.00313 D27 -3.13856 0.00011 0.00000 0.00001 0.00001 -3.13855 D28 3.13832 0.00010 0.00000 0.00000 0.00000 3.13832 D29 0.00290 0.00006 0.00000 0.00000 0.00000 0.00291 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000120 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-3.206807D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4023 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3907 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0857 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3681 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3997 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4187 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0919 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0979 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0985 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3992 -DE/DX = 0.0 ! ! R11 R(5,12) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3932 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0861 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3984 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0871 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0845 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.9833 -DE/DX = 0.0 ! ! A2 A(2,1,13) 118.466 -DE/DX = 0.0 ! ! A3 A(5,1,13) 121.5503 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.8329 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8713 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.2944 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.0375 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.0062 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.4089 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.9092 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.5316 -DE/DX = 0.0 ! ! A12 A(14,4,16) 108.8509 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.0518 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.543 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.372 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.083 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.2251 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.3833 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.3914 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.9011 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0623 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.0366 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.4699 -DE/DX = 0.0 ! ! A24 A(2,8,9) 120.8402 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.689 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 179.4199 -DE/DX = -0.0004 ! ! D2 D(5,1,2,8) -0.9898 -DE/DX = 0.0004 ! ! D3 D(13,1,2,3) -0.3601 -DE/DX = -0.0004 ! ! D4 D(13,1,2,8) 179.2302 -DE/DX = 0.0003 ! ! D5 D(2,1,5,6) 0.6607 -DE/DX = -0.0001 ! ! D6 D(2,1,5,12) -179.8527 -DE/DX = -0.0001 ! ! D7 D(13,1,5,6) -179.5662 -DE/DX = -0.0001 ! ! D8 D(13,1,5,12) -0.0797 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 162.0 -DE/DX = 0.0026 ! ! D10 D(8,2,3,4) -17.5699 -DE/DX = 0.0018 ! ! D11 D(1,2,8,7) 0.7482 -DE/DX = -0.0004 ! ! D12 D(1,2,8,9) -179.6095 -DE/DX = -0.0003 ! ! D13 D(3,2,8,7) -179.6982 -DE/DX = 0.0005 ! ! D14 D(3,2,8,9) -0.0559 -DE/DX = 0.0005 ! ! D15 D(2,3,4,14) -170.8586 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -51.7767 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 70.6076 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) -0.0907 -DE/DX = -0.0001 ! ! D19 D(1,5,6,11) 179.7101 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) -179.5736 -DE/DX = -0.0001 ! ! D21 D(12,5,6,11) 0.2272 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.1505 -DE/DX = 0.0001 ! ! D23 D(5,6,7,10) 179.8568 -DE/DX = 0.0001 ! ! D24 D(11,6,7,8) -179.9513 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.0561 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) -0.18 -DE/DX = 0.0002 ! ! D27 D(6,7,8,9) -179.8264 -DE/DX = 0.0001 ! ! D28 D(10,7,8,2) 179.8127 -DE/DX = 0.0001 ! ! D29 D(10,7,8,9) 0.1663 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01576197 RMS(Int)= 0.00480271 Iteration 2 RMS(Cart)= 0.00020426 RMS(Int)= 0.00480043 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00480043 Iteration 1 RMS(Cart)= 0.00643540 RMS(Int)= 0.00196151 Iteration 2 RMS(Cart)= 0.00262903 RMS(Int)= 0.00218566 Iteration 3 RMS(Cart)= 0.00107406 RMS(Int)= 0.00238580 Iteration 4 RMS(Cart)= 0.00043882 RMS(Int)= 0.00248098 Iteration 5 RMS(Cart)= 0.00017929 RMS(Int)= 0.00252179 Iteration 6 RMS(Cart)= 0.00007325 RMS(Int)= 0.00253876 Iteration 7 RMS(Cart)= 0.00002993 RMS(Int)= 0.00254575 Iteration 8 RMS(Cart)= 0.00001223 RMS(Int)= 0.00254861 Iteration 9 RMS(Cart)= 0.00000500 RMS(Int)= 0.00254978 Iteration 10 RMS(Cart)= 0.00000204 RMS(Int)= 0.00255026 Iteration 11 RMS(Cart)= 0.00000083 RMS(Int)= 0.00255045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.204225 -0.756629 -0.453758 2 6 0 0.240112 -0.276328 0.786567 3 8 0 1.557806 -0.503092 1.076376 4 6 0 2.137318 0.216835 2.152889 5 6 0 -1.534231 -0.593825 -0.826273 6 6 0 -2.436207 0.055820 0.023423 7 6 0 -1.988095 0.535771 1.252146 8 6 0 -0.655038 0.375164 1.643042 9 1 0 -0.328669 0.751786 2.606264 10 1 0 -2.677355 1.042104 1.923175 11 1 0 -3.473368 0.185260 -0.271932 12 1 0 -1.867851 -0.970098 -1.789929 13 1 0 0.510576 -1.253557 -1.102425 14 1 0 3.209747 0.016659 2.106202 15 1 0 1.960731 1.296028 2.054482 16 1 0 1.754991 -0.121897 3.125529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402330 0.000000 3 O 2.347412 1.368111 0.000000 4 C 3.636628 2.389443 1.418805 0.000000 5 C 1.390751 2.418750 3.631667 4.797172 0.000000 6 C 2.422709 2.802748 4.168121 5.047542 1.399137 7 C 2.786144 2.416852 3.699128 4.234630 2.408694 8 C 2.425027 1.399745 2.447268 2.842933 2.794537 9 H 3.413874 2.166063 2.733874 2.563751 3.878964 10 H 3.873193 3.397316 4.587079 4.890288 3.397421 11 H 3.406981 3.888884 5.253997 6.112328 2.162064 12 H 2.144428 3.400464 4.490983 5.744215 1.086975 13 H 1.085655 2.143925 2.531218 3.924973 2.166273 14 H 4.336654 3.262822 2.014842 1.091949 5.610475 15 H 3.897654 2.653384 2.087072 1.097964 4.907653 16 H 4.129492 2.790959 2.093614 1.098609 5.163181 6 7 8 9 10 6 C 0.000000 7 C 1.393168 0.000000 8 C 2.428520 1.398440 0.000000 9 H 3.405459 2.152670 1.084508 0.000000 10 H 2.154058 1.087075 2.147801 2.463172 0.000000 11 H 1.086137 2.156782 3.412649 4.300476 2.487230 12 H 2.159579 3.396516 3.881486 4.965932 4.300163 13 H 3.415484 3.871570 3.398378 4.298850 4.958550 14 H 6.017997 5.293056 3.908913 3.648405 5.978545 15 H 4.999638 4.100605 2.803484 2.417027 4.646887 16 H 5.217354 4.237072 2.872816 2.318318 4.737746 11 12 13 14 15 11 H 0.000000 12 H 2.493362 0.000000 13 H 4.316448 2.491972 0.000000 14 H 7.095630 6.475764 4.381126 0.000000 15 H 6.014603 5.879869 4.309222 1.788714 0.000000 16 H 6.242822 6.164913 4.550255 1.781724 1.788850 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0230853 1.5591502 1.2026630 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1495005020 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.81D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.001334 0.011574 -0.010509 Rot= 0.999999 0.000367 -0.000746 -0.000912 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.770818430 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000199278 -0.000954792 0.000353072 2 6 0.000033802 -0.000348807 0.000658392 3 8 0.000394538 0.001847225 -0.001493246 4 6 -0.000289793 -0.001100814 0.000773211 5 6 0.000201071 0.000200243 -0.000062833 6 6 -0.000094574 -0.000009500 0.000117579 7 6 -0.000016072 0.000064600 -0.000152736 8 6 0.000111992 0.000440679 -0.000088066 9 1 -0.000097425 -0.000025528 -0.000036302 10 1 0.000007358 -0.000002784 0.000006344 11 1 0.000003656 -0.000004844 0.000009618 12 1 0.000012073 -0.000025708 0.000023087 13 1 -0.000012264 -0.000043790 0.000002510 14 1 -0.000022651 0.000028012 -0.000038286 15 1 0.000232872 -0.000044681 0.000039684 16 1 -0.000265305 -0.000019511 -0.000112029 ------------------------------------------------------------------- Cartesian Forces: Max 0.001847225 RMS 0.000452589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001705539 RMS 0.000301386 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 47 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00707 0.01708 0.02017 0.02076 0.02154 Eigenvalues --- 0.02270 0.02462 0.02596 0.02762 0.02865 Eigenvalues --- 0.09927 0.10230 0.12351 0.12451 0.14701 Eigenvalues --- 0.15085 0.15744 0.15977 0.18869 0.19784 Eigenvalues --- 0.20645 0.21096 0.22295 0.24335 0.28257 Eigenvalues --- 0.33299 0.33550 0.33932 0.34670 0.35170 Eigenvalues --- 0.35182 0.35303 0.35459 0.35804 0.37769 Eigenvalues --- 0.40670 0.42282 0.45781 0.47882 0.49490 Eigenvalues --- 0.519981000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.64429332D-05 EMin= 7.07254357D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00777484 RMS(Int)= 0.00006664 Iteration 2 RMS(Cart)= 0.00007847 RMS(Int)= 0.00001137 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001137 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65002 0.00000 0.00000 0.00043 0.00044 2.65046 R2 2.62814 -0.00011 0.00000 -0.00048 -0.00048 2.62766 R3 2.05159 0.00001 0.00000 0.00002 0.00002 2.05161 R4 2.58536 -0.00025 0.00000 -0.00072 -0.00072 2.58464 R5 2.64513 0.00011 0.00000 0.00001 0.00001 2.64515 R6 2.68115 -0.00021 0.00000 -0.00106 -0.00106 2.68009 R7 2.06348 -0.00003 0.00000 -0.00021 -0.00021 2.06327 R8 2.07485 -0.00008 0.00000 0.00011 0.00011 2.07496 R9 2.07607 0.00000 0.00000 -0.00011 -0.00011 2.07596 R10 2.64399 0.00007 0.00000 0.00033 0.00033 2.64431 R11 2.05409 -0.00001 0.00000 -0.00003 -0.00003 2.05405 R12 2.63271 -0.00008 0.00000 -0.00040 -0.00040 2.63230 R13 2.05250 -0.00001 0.00000 -0.00002 -0.00002 2.05248 R14 2.64267 0.00004 0.00000 0.00035 0.00035 2.64302 R15 2.05427 0.00000 0.00000 0.00000 0.00000 2.05428 R16 2.04942 -0.00007 0.00000 -0.00026 -0.00026 2.04917 A1 2.09420 -0.00002 0.00000 0.00009 0.00010 2.09430 A2 2.06760 0.00002 0.00000 -0.00027 -0.00027 2.06732 A3 2.12139 0.00000 0.00000 0.00018 0.00017 2.12156 A4 2.02169 -0.00037 0.00000 -0.00181 -0.00186 2.01983 A5 2.09205 0.00001 0.00000 -0.00003 -0.00006 2.09199 A6 2.16938 0.00036 0.00000 0.00202 0.00197 2.17135 A7 2.06011 0.00030 0.00000 0.00116 0.00116 2.06127 A8 1.85010 0.00000 0.00000 -0.00033 -0.00033 1.84977 A9 1.94448 0.00025 0.00000 0.00084 0.00084 1.94532 A10 1.95320 -0.00034 0.00000 -0.00081 -0.00081 1.95238 A11 1.91167 -0.00013 0.00000 -0.00074 -0.00074 1.91093 A12 1.89982 0.00020 0.00000 0.00120 0.00120 1.90102 A13 1.90333 0.00003 0.00000 -0.00014 -0.00014 1.90319 A14 2.10388 0.00005 0.00000 0.00007 0.00007 2.10395 A15 2.08341 -0.00004 0.00000 -0.00002 -0.00002 2.08340 A16 2.09586 -0.00001 0.00000 -0.00005 -0.00005 2.09581 A17 2.08084 -0.00002 0.00000 -0.00022 -0.00022 2.08062 A18 2.10109 0.00002 0.00000 0.00010 0.00010 2.10119 A19 2.10125 0.00001 0.00000 0.00012 0.00012 2.10137 A20 2.11014 0.00003 0.00000 0.00041 0.00041 2.11055 A21 2.09548 -0.00001 0.00000 -0.00006 -0.00006 2.09542 A22 2.07757 -0.00002 0.00000 -0.00035 -0.00035 2.07721 A23 2.08522 -0.00005 0.00000 -0.00035 -0.00034 2.08487 A24 2.10904 0.00010 0.00000 0.00103 0.00102 2.11006 A25 2.08891 -0.00005 0.00000 -0.00067 -0.00068 2.08824 D1 3.12198 0.00002 0.00000 0.01126 0.01124 3.13322 D2 -0.00824 0.00014 0.00000 -0.00614 -0.00614 -0.01438 D3 -0.01715 -0.00003 0.00000 0.01194 0.01192 -0.00523 D4 3.13582 0.00009 0.00000 -0.00546 -0.00545 3.13037 D5 0.00805 -0.00009 0.00000 0.00140 0.00140 0.00944 D6 -3.14147 -0.00003 0.00000 0.00190 0.00190 -3.13958 D7 -3.13609 -0.00004 0.00000 0.00070 0.00069 -3.13540 D8 -0.00242 0.00002 0.00000 0.00119 0.00119 -0.00123 D9 2.89026 0.00171 0.00000 0.00000 0.00000 2.89026 D10 -0.26327 0.00157 0.00000 0.01824 0.01825 -0.24502 D11 0.00394 -0.00012 0.00000 0.00709 0.00709 0.01102 D12 3.14032 -0.00009 0.00000 0.00700 0.00701 -3.13585 D13 -3.12526 0.00002 0.00000 -0.01184 -0.01185 -3.13712 D14 0.01112 0.00005 0.00000 -0.01192 -0.01194 -0.00081 D15 -2.98208 -0.00018 0.00000 -0.03030 -0.03030 -3.01238 D16 -0.90375 -0.00020 0.00000 -0.03093 -0.03093 -0.93468 D17 1.23231 -0.00023 0.00000 -0.03109 -0.03109 1.20121 D18 -0.00350 0.00002 0.00000 0.00233 0.00233 -0.00117 D19 3.13705 0.00004 0.00000 0.00049 0.00049 3.13754 D20 -3.13711 -0.00004 0.00000 0.00183 0.00183 -3.13529 D21 0.00344 -0.00003 0.00000 -0.00001 -0.00001 0.00343 D22 -0.00084 0.00000 0.00000 -0.00133 -0.00133 -0.00217 D23 -3.14097 0.00002 0.00000 -0.00281 -0.00282 3.13940 D24 -3.14139 -0.00002 0.00000 0.00051 0.00051 -3.14088 D25 0.00166 0.00001 0.00000 -0.00097 -0.00097 0.00068 D26 0.00059 0.00006 0.00000 -0.00337 -0.00338 -0.00278 D27 -3.13585 0.00002 0.00000 -0.00329 -0.00330 -3.13916 D28 3.14074 0.00003 0.00000 -0.00191 -0.00191 3.13884 D29 0.00429 -0.00001 0.00000 -0.00183 -0.00183 0.00246 Item Value Threshold Converged? Maximum Force 0.000396 0.000450 YES RMS Force 0.000144 0.000300 YES Maximum Displacement 0.033673 0.001800 NO RMS Displacement 0.007784 0.001200 NO Predicted change in Energy=-2.332063D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.204227 -0.756299 -0.453223 2 6 0 0.238773 -0.280946 0.789746 3 8 0 1.559611 -0.496954 1.071556 4 6 0 2.138184 0.218721 2.150664 5 6 0 -1.533769 -0.592969 -0.826217 6 6 0 -2.436851 0.053859 0.024739 7 6 0 -1.989110 0.532696 1.253789 8 6 0 -0.655901 0.372704 1.645085 9 1 0 -0.330191 0.751569 2.607497 10 1 0 -2.678407 1.039128 1.924709 11 1 0 -3.473939 0.183360 -0.270809 12 1 0 -1.866574 -0.966943 -1.791030 13 1 0 0.511565 -1.250432 -1.102949 14 1 0 3.207982 0.003380 2.115049 15 1 0 1.978550 1.300120 2.046983 16 1 0 1.740547 -0.110994 3.120191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402562 0.000000 3 O 2.345919 1.367731 0.000000 4 C 3.635627 2.389462 1.418243 0.000000 5 C 1.390497 2.418801 3.630394 4.796238 0.000000 6 C 2.422687 2.802908 4.167844 5.047542 1.399309 7 C 2.785894 2.416778 3.699569 4.235272 2.408502 8 C 2.425191 1.399752 2.448211 2.843631 2.794729 9 H 3.414314 2.166570 2.736654 2.566223 3.879017 10 H 3.872943 3.397158 4.587834 4.891184 3.397282 11 H 3.406941 3.889034 5.253703 6.112340 2.162273 12 H 2.144177 3.400512 4.489324 5.742894 1.086959 13 H 1.085666 2.143971 2.528755 3.923047 2.166156 14 H 4.337776 3.263965 2.014035 1.091837 5.611673 15 H 3.904408 2.665940 2.087209 1.098024 4.916853 16 H 4.119205 2.777622 2.092513 1.098549 5.150493 6 7 8 9 10 6 C 0.000000 7 C 1.392954 0.000000 8 C 2.428779 1.398627 0.000000 9 H 3.405210 2.152311 1.084372 0.000000 10 H 2.153832 1.087077 2.147753 2.462317 0.000000 11 H 1.086126 2.156652 3.412892 4.300075 2.487068 12 H 2.159691 3.396300 3.881658 4.965963 4.300012 13 H 3.415554 3.871323 3.398417 4.299299 4.958299 14 H 6.019641 5.294498 3.909841 3.649789 5.979848 15 H 5.013821 4.118304 2.821694 2.438313 4.665868 16 H 5.201889 4.219969 2.855322 2.301049 4.720076 11 12 13 14 15 11 H 0.000000 12 H 2.493570 0.000000 13 H 4.316533 2.491860 0.000000 14 H 7.097378 6.476889 4.381577 0.000000 15 H 6.029008 5.886841 4.310386 1.788203 0.000000 16 H 6.227068 6.153378 4.543526 1.782346 1.788761 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0227818 1.5593609 1.2027651 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1652589398 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.82D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.001079 0.001634 -0.000176 Rot= 1.000000 -0.000392 -0.000296 -0.000575 Ang= -0.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.770841286 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000353405 -0.001323656 0.000645884 2 6 0.000326771 0.001358054 -0.000468693 3 8 0.000390450 0.001080727 -0.001149087 4 6 -0.000393355 -0.001110346 0.001005327 5 6 -0.000008098 0.000010645 0.000002582 6 6 -0.000011680 -0.000004234 -0.000014761 7 6 0.000005061 0.000011178 0.000006718 8 6 0.000015090 -0.000014107 -0.000014538 9 1 -0.000000547 0.000004118 0.000009750 10 1 0.000005174 -0.000000123 0.000008562 11 1 0.000005791 0.000006122 -0.000000622 12 1 0.000005020 -0.000001278 -0.000005351 13 1 -0.000013602 0.000002532 -0.000009632 14 1 0.000016149 0.000003593 0.000002412 15 1 0.000001819 -0.000010195 -0.000003414 16 1 0.000009362 -0.000013029 -0.000015138 ------------------------------------------------------------------- Cartesian Forces: Max 0.001358054 RMS 0.000445040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002148059 RMS 0.000333994 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 47 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.29D-05 DEPred=-2.33D-05 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 6.30D-02 DXNew= 6.1328D-01 1.8893D-01 Trust test= 9.80D-01 RLast= 6.30D-02 DXMaxT set to 3.65D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00735 0.01708 0.02016 0.02075 0.02154 Eigenvalues --- 0.02268 0.02459 0.02561 0.02761 0.02858 Eigenvalues --- 0.09928 0.10231 0.12353 0.12456 0.14700 Eigenvalues --- 0.15078 0.15743 0.15977 0.18872 0.19778 Eigenvalues --- 0.20645 0.21101 0.22295 0.24326 0.28335 Eigenvalues --- 0.33306 0.33545 0.33933 0.34668 0.35171 Eigenvalues --- 0.35182 0.35303 0.35459 0.35821 0.37774 Eigenvalues --- 0.40680 0.42285 0.45783 0.47895 0.49497 Eigenvalues --- 0.519971000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.28272940D-08 EMin= 7.34535786D-03 Quartic linear search produced a step of -0.01635. Iteration 1 RMS(Cart)= 0.00058405 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65046 0.00000 -0.00001 0.00000 -0.00001 2.65045 R2 2.62766 0.00000 0.00001 0.00001 0.00001 2.62767 R3 2.05161 0.00000 0.00000 -0.00001 -0.00001 2.05160 R4 2.58464 -0.00001 0.00001 -0.00005 -0.00004 2.58460 R5 2.64515 -0.00001 0.00000 -0.00001 -0.00001 2.64514 R6 2.68009 0.00004 0.00002 0.00011 0.00012 2.68021 R7 2.06327 0.00001 0.00000 0.00004 0.00004 2.06331 R8 2.07496 -0.00001 0.00000 -0.00004 -0.00004 2.07493 R9 2.07596 -0.00001 0.00000 -0.00004 -0.00004 2.07592 R10 2.64431 0.00000 -0.00001 -0.00001 -0.00001 2.64430 R11 2.05405 0.00000 0.00000 0.00001 0.00001 2.05407 R12 2.63230 0.00001 0.00001 0.00003 0.00004 2.63234 R13 2.05248 0.00000 0.00000 -0.00002 -0.00001 2.05247 R14 2.64302 0.00000 -0.00001 0.00000 -0.00001 2.64301 R15 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R16 2.04917 0.00001 0.00000 0.00002 0.00003 2.04919 A1 2.09430 0.00000 0.00000 0.00002 0.00002 2.09432 A2 2.06732 0.00001 0.00000 0.00012 0.00013 2.06745 A3 2.12156 -0.00002 0.00000 -0.00014 -0.00014 2.12142 A4 2.01983 0.00004 0.00003 0.00013 0.00016 2.01999 A5 2.09199 0.00000 0.00000 -0.00005 -0.00005 2.09194 A6 2.17135 -0.00003 -0.00003 -0.00008 -0.00011 2.17124 A7 2.06127 0.00000 -0.00002 0.00002 0.00000 2.06127 A8 1.84977 0.00001 0.00001 0.00005 0.00005 1.84982 A9 1.94532 -0.00001 -0.00001 -0.00002 -0.00004 1.94528 A10 1.95238 -0.00001 0.00001 -0.00012 -0.00011 1.95228 A11 1.91093 -0.00001 0.00001 -0.00006 -0.00005 1.91088 A12 1.90102 0.00000 -0.00002 0.00004 0.00002 1.90104 A13 1.90319 0.00001 0.00000 0.00011 0.00011 1.90330 A14 2.10395 0.00000 0.00000 0.00003 0.00003 2.10399 A15 2.08340 -0.00001 0.00000 -0.00009 -0.00009 2.08331 A16 2.09581 0.00001 0.00000 0.00006 0.00006 2.09587 A17 2.08062 -0.00001 0.00000 -0.00005 -0.00004 2.08058 A18 2.10119 0.00000 0.00000 0.00001 0.00001 2.10120 A19 2.10137 0.00001 0.00000 0.00004 0.00003 2.10140 A20 2.11055 0.00000 -0.00001 0.00000 -0.00001 2.11055 A21 2.09542 0.00001 0.00000 0.00006 0.00006 2.09548 A22 2.07721 -0.00001 0.00001 -0.00006 -0.00005 2.07716 A23 2.08487 0.00001 0.00001 0.00005 0.00005 2.08493 A24 2.11006 0.00000 -0.00002 0.00002 0.00000 2.11007 A25 2.08824 -0.00001 0.00001 -0.00007 -0.00005 2.08818 D1 3.13322 -0.00032 -0.00018 0.00034 0.00016 3.13337 D2 -0.01438 0.00031 0.00010 -0.00006 0.00004 -0.01434 D3 -0.00523 -0.00037 -0.00019 0.00032 0.00012 -0.00511 D4 3.13037 0.00026 0.00009 -0.00009 0.00000 3.13037 D5 0.00944 -0.00012 -0.00002 0.00005 0.00003 0.00947 D6 -3.13958 -0.00008 -0.00003 0.00008 0.00005 -3.13953 D7 -3.13540 -0.00007 -0.00001 0.00008 0.00007 -3.13533 D8 -0.00123 -0.00003 -0.00002 0.00010 0.00008 -0.00115 D9 2.89026 0.00215 0.00000 0.00000 0.00000 2.89026 D10 -0.24502 0.00149 -0.00030 0.00042 0.00013 -0.24490 D11 0.01102 -0.00031 -0.00012 0.00002 -0.00009 0.01093 D12 -3.13585 -0.00027 -0.00011 0.00009 -0.00003 -3.13588 D13 -3.13712 0.00037 0.00019 -0.00042 -0.00022 -3.13734 D14 -0.00081 0.00041 0.00020 -0.00035 -0.00016 -0.00097 D15 -3.01238 0.00001 0.00050 0.00089 0.00138 -3.01100 D16 -0.93468 0.00001 0.00051 0.00083 0.00134 -0.93335 D17 1.20121 0.00001 0.00051 0.00088 0.00138 1.20260 D18 -0.00117 -0.00007 -0.00004 0.00000 -0.00004 -0.00121 D19 3.13754 0.00002 -0.00001 -0.00006 -0.00007 3.13747 D20 -3.13529 -0.00010 -0.00003 -0.00003 -0.00006 -3.13534 D21 0.00343 -0.00002 0.00000 -0.00009 -0.00009 0.00334 D22 -0.00217 0.00006 0.00002 -0.00004 -0.00001 -0.00219 D23 3.13940 0.00011 0.00005 0.00003 0.00007 3.13947 D24 -3.14088 -0.00002 -0.00001 0.00002 0.00001 -3.14087 D25 0.00068 0.00002 0.00002 0.00009 0.00010 0.00079 D26 -0.00278 0.00013 0.00006 0.00003 0.00008 -0.00270 D27 -3.13916 0.00009 0.00005 -0.00004 0.00002 -3.13914 D28 3.13884 0.00008 0.00003 -0.00004 -0.00001 3.13883 D29 0.00246 0.00005 0.00003 -0.00010 -0.00007 0.00239 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002477 0.001800 NO RMS Displacement 0.000584 0.001200 YES Predicted change in Energy=-3.980850D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.204281 -0.756530 -0.453184 2 6 0 0.238809 -0.281150 0.789735 3 8 0 1.559614 -0.497075 1.071657 4 6 0 2.138100 0.218732 2.150810 5 6 0 -1.533804 -0.593025 -0.826199 6 6 0 -2.436808 0.054038 0.024648 7 6 0 -1.988979 0.532900 1.253680 8 6 0 -0.655812 0.372664 1.645000 9 1 0 -0.330086 0.751555 2.607411 10 1 0 -2.678153 1.039470 1.924624 11 1 0 -3.473848 0.183722 -0.270960 12 1 0 -1.866587 -0.967104 -1.790986 13 1 0 0.511331 -1.250819 -1.102983 14 1 0 3.208139 0.004610 2.114468 15 1 0 1.977239 1.299984 2.047710 16 1 0 1.741368 -0.111971 3.120348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402556 0.000000 3 O 2.346015 1.367710 0.000000 4 C 3.635749 2.389501 1.418308 0.000000 5 C 1.390505 2.418815 3.630468 4.796292 0.000000 6 C 2.422710 2.802969 4.167894 5.047522 1.399303 7 C 2.785886 2.416808 3.699526 4.235130 2.408482 8 C 2.425146 1.399749 2.448117 2.843499 2.794682 9 H 3.414292 2.166580 2.736527 2.565994 3.878983 10 H 3.872936 3.397157 4.587722 4.890917 3.397294 11 H 3.406955 3.889087 5.253746 6.112295 2.162266 12 H 2.144135 3.400492 4.489377 5.742951 1.086965 13 H 1.085661 2.144040 2.529049 3.923408 2.166075 14 H 4.337832 3.263970 2.014144 1.091858 5.611659 15 H 3.904196 2.665450 2.087225 1.098003 4.916326 16 H 4.119605 2.778140 2.092480 1.098528 5.151058 6 7 8 9 10 6 C 0.000000 7 C 1.392975 0.000000 8 C 2.428787 1.398621 0.000000 9 H 3.405213 2.152284 1.084386 0.000000 10 H 2.153888 1.087079 2.147716 2.462217 0.000000 11 H 1.086118 2.156684 3.412906 4.300081 2.487172 12 H 2.159724 3.396319 3.881617 4.965936 4.300086 13 H 3.415513 3.871313 3.398430 4.299361 4.958290 14 H 6.019570 5.294345 3.909730 3.649652 5.979583 15 H 5.012881 4.117012 2.820471 2.436758 4.664300 16 H 5.202699 4.220877 2.856221 2.302108 4.720989 11 12 13 14 15 11 H 0.000000 12 H 2.493625 0.000000 13 H 4.316459 2.491653 0.000000 14 H 7.097274 6.476855 4.381879 0.000000 15 H 6.027986 5.886448 4.310725 1.788174 0.000000 16 H 6.227912 6.153844 4.543841 1.782359 1.788800 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0227390 1.5593630 1.2027664 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1647502570 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.82D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000065 -0.000160 0.000009 Rot= 1.000000 0.000028 0.000011 0.000027 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.770841325 A.U. after 6 cycles NFock= 6 Conv=0.87D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000351999 -0.001330344 0.000636475 2 6 0.000318792 0.001376108 -0.000453312 3 8 0.000422472 0.001084751 -0.001146782 4 6 -0.000391736 -0.001134529 0.000965791 5 6 -0.000003247 0.000006296 0.000000594 6 6 -0.000000305 0.000001792 -0.000001007 7 6 -0.000000374 0.000000620 0.000000167 8 6 0.000003333 -0.000002972 -0.000000807 9 1 -0.000000832 -0.000003299 0.000002361 10 1 0.000001372 0.000000485 0.000002005 11 1 0.000000305 0.000005571 0.000000634 12 1 0.000000240 0.000004789 -0.000001588 13 1 -0.000001901 0.000002103 -0.000002491 14 1 0.000000727 -0.000004049 -0.000000355 15 1 0.000002791 -0.000003239 0.000000417 16 1 0.000000362 -0.000004083 -0.000002100 ------------------------------------------------------------------- Cartesian Forces: Max 0.001376108 RMS 0.000445895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002141271 RMS 0.000332791 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 47 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.83D-08 DEPred=-3.98D-08 R= 9.62D-01 Trust test= 9.62D-01 RLast= 2.45D-03 DXMaxT set to 3.65D-01 ITU= 0 1 0 Eigenvalues --- 0.00788 0.01707 0.02006 0.02075 0.02155 Eigenvalues --- 0.02267 0.02468 0.02655 0.02771 0.02867 Eigenvalues --- 0.09876 0.10243 0.12079 0.12444 0.14674 Eigenvalues --- 0.14895 0.15739 0.15977 0.18858 0.19770 Eigenvalues --- 0.20625 0.21082 0.22298 0.24374 0.27879 Eigenvalues --- 0.33264 0.33486 0.33931 0.34652 0.35170 Eigenvalues --- 0.35181 0.35302 0.35456 0.35750 0.37684 Eigenvalues --- 0.40550 0.42262 0.45813 0.47881 0.49443 Eigenvalues --- 0.519761000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.45435507D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96200 0.03800 Iteration 1 RMS(Cart)= 0.00005930 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65045 0.00000 0.00000 -0.00001 -0.00001 2.65044 R2 2.62767 0.00000 0.00000 0.00001 0.00001 2.62768 R3 2.05160 0.00000 0.00000 0.00000 0.00000 2.05160 R4 2.58460 0.00000 0.00000 0.00000 0.00001 2.58460 R5 2.64514 0.00000 0.00000 0.00000 0.00000 2.64514 R6 2.68021 0.00000 0.00000 0.00002 0.00001 2.68023 R7 2.06331 0.00000 0.00000 0.00000 0.00000 2.06331 R8 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 R9 2.07592 0.00000 0.00000 -0.00001 -0.00001 2.07591 R10 2.64430 0.00000 0.00000 -0.00001 -0.00001 2.64429 R11 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R12 2.63234 0.00000 0.00000 0.00000 0.00000 2.63234 R13 2.05247 0.00000 0.00000 0.00000 0.00000 2.05247 R14 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R15 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R16 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 A1 2.09432 0.00000 0.00000 0.00000 0.00000 2.09432 A2 2.06745 0.00000 0.00000 0.00001 0.00001 2.06746 A3 2.12142 0.00000 0.00001 -0.00002 -0.00001 2.12141 A4 2.01999 0.00000 -0.00001 0.00002 0.00001 2.02000 A5 2.09194 0.00000 0.00000 -0.00001 0.00000 2.09194 A6 2.17124 0.00000 0.00000 -0.00001 -0.00001 2.17123 A7 2.06127 0.00000 0.00000 -0.00002 -0.00002 2.06125 A8 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 A9 1.94528 0.00000 0.00000 -0.00001 -0.00001 1.94527 A10 1.95228 0.00000 0.00000 0.00000 0.00001 1.95229 A11 1.91088 0.00000 0.00000 -0.00002 -0.00001 1.91087 A12 1.90104 0.00000 0.00000 0.00000 0.00000 1.90104 A13 1.90330 0.00000 0.00000 0.00002 0.00001 1.90331 A14 2.10399 0.00000 0.00000 0.00001 0.00000 2.10399 A15 2.08331 0.00000 0.00000 -0.00002 -0.00001 2.08330 A16 2.09587 0.00000 0.00000 0.00001 0.00001 2.09587 A17 2.08058 0.00000 0.00000 -0.00001 -0.00001 2.08057 A18 2.10120 0.00000 0.00000 0.00001 0.00001 2.10121 A19 2.10140 0.00000 0.00000 0.00000 0.00000 2.10140 A20 2.11055 0.00000 0.00000 0.00000 0.00000 2.11055 A21 2.09548 0.00000 0.00000 0.00001 0.00000 2.09548 A22 2.07716 0.00000 0.00000 -0.00001 0.00000 2.07716 A23 2.08493 0.00000 0.00000 0.00001 0.00001 2.08493 A24 2.11007 0.00000 0.00000 0.00001 0.00001 2.11007 A25 2.08818 0.00000 0.00000 -0.00001 -0.00001 2.08817 D1 3.13337 -0.00032 -0.00001 -0.00001 -0.00001 3.13336 D2 -0.01434 0.00031 0.00000 0.00004 0.00004 -0.01430 D3 -0.00511 -0.00037 0.00000 -0.00001 -0.00002 -0.00512 D4 3.13037 0.00026 0.00000 0.00003 0.00003 3.13040 D5 0.00947 -0.00012 0.00000 -0.00002 -0.00002 0.00946 D6 -3.13953 -0.00008 0.00000 0.00000 0.00000 -3.13953 D7 -3.13533 -0.00007 0.00000 -0.00001 -0.00001 -3.13535 D8 -0.00115 -0.00004 0.00000 0.00000 0.00000 -0.00115 D9 2.89026 0.00214 0.00000 0.00000 0.00000 2.89027 D10 -0.24490 0.00148 0.00000 -0.00005 -0.00005 -0.24495 D11 0.01093 -0.00031 0.00000 -0.00004 -0.00003 0.01090 D12 -3.13588 -0.00028 0.00000 -0.00004 -0.00004 -3.13593 D13 -3.13734 0.00038 0.00001 0.00001 0.00002 -3.13732 D14 -0.00097 0.00041 0.00001 0.00001 0.00001 -0.00096 D15 -3.01100 0.00000 -0.00005 -0.00005 -0.00011 -3.01110 D16 -0.93335 0.00000 -0.00005 -0.00008 -0.00013 -0.93347 D17 1.20260 0.00000 -0.00005 -0.00006 -0.00011 1.20248 D18 -0.00121 -0.00007 0.00000 -0.00001 -0.00001 -0.00122 D19 3.13747 0.00002 0.00000 -0.00001 -0.00001 3.13746 D20 -3.13534 -0.00010 0.00000 -0.00002 -0.00002 -3.13536 D21 0.00334 -0.00002 0.00000 -0.00003 -0.00002 0.00332 D22 -0.00219 0.00006 0.00000 0.00001 0.00001 -0.00217 D23 3.13947 0.00011 0.00000 0.00002 0.00001 3.13948 D24 -3.14087 -0.00002 0.00000 0.00001 0.00001 -3.14086 D25 0.00079 0.00002 0.00000 0.00002 0.00002 0.00080 D26 -0.00270 0.00013 0.00000 0.00001 0.00001 -0.00269 D27 -3.13914 0.00009 0.00000 0.00002 0.00002 -3.13912 D28 3.13883 0.00008 0.00000 0.00001 0.00001 3.13884 D29 0.00239 0.00005 0.00000 0.00001 0.00002 0.00241 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000222 0.001800 YES RMS Displacement 0.000059 0.001200 YES Predicted change in Energy=-2.700637D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4026 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3905 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0857 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3677 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3997 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4183 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0919 -DE/DX = 0.0 ! ! R8 R(4,15) 1.098 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0985 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3993 -DE/DX = 0.0 ! ! R11 R(5,12) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.393 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0861 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3986 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0871 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0844 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.9955 -DE/DX = 0.0 ! ! A2 A(2,1,13) 118.456 -DE/DX = 0.0 ! ! A3 A(5,1,13) 121.5482 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.7369 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8594 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.4027 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.102 -DE/DX = 0.0 ! ! A8 A(3,4,14) 105.9871 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.4564 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.8573 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.4854 -DE/DX = 0.0 ! ! A12 A(14,4,16) 108.9214 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.0511 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.5495 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.3648 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0843 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.2083 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.3901 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.4014 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.9254 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0621 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.0125 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.4575 -DE/DX = 0.0 ! ! A24 A(2,8,9) 120.8979 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.644 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 179.529 -DE/DX = -0.0003 ! ! D2 D(5,1,2,8) -0.8216 -DE/DX = 0.0003 ! ! D3 D(13,1,2,3) -0.2925 -DE/DX = -0.0004 ! ! D4 D(13,1,2,8) 179.3569 -DE/DX = 0.0003 ! ! D5 D(2,1,5,6) 0.5428 -DE/DX = -0.0001 ! ! D6 D(2,1,5,12) -179.8817 -DE/DX = -0.0001 ! ! D7 D(13,1,5,6) -179.6413 -DE/DX = -0.0001 ! ! D8 D(13,1,5,12) -0.0658 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 165.6 -DE/DX = 0.0021 ! ! D10 D(8,2,3,4) -14.0315 -DE/DX = 0.0015 ! ! D11 D(1,2,8,7) 0.6263 -DE/DX = -0.0003 ! ! D12 D(1,2,8,9) -179.6729 -DE/DX = -0.0003 ! ! D13 D(3,2,8,7) -179.7565 -DE/DX = 0.0004 ! ! D14 D(3,2,8,9) -0.0556 -DE/DX = 0.0004 ! ! D15 D(2,3,4,14) -172.5174 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -53.4768 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 68.9037 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) -0.0695 -DE/DX = -0.0001 ! ! D19 D(1,5,6,11) 179.7639 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) -179.642 -DE/DX = -0.0001 ! ! D21 D(12,5,6,11) 0.1914 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.1252 -DE/DX = 0.0001 ! ! D23 D(5,6,7,10) 179.8784 -DE/DX = 0.0001 ! ! D24 D(11,6,7,8) -179.9586 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.045 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) -0.1547 -DE/DX = 0.0001 ! ! D27 D(6,7,8,9) -179.8594 -DE/DX = 0.0001 ! ! D28 D(10,7,8,2) 179.8417 -DE/DX = 0.0001 ! ! D29 D(10,7,8,9) 0.1371 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01573193 RMS(Int)= 0.00480252 Iteration 2 RMS(Cart)= 0.00020547 RMS(Int)= 0.00480023 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00480023 Iteration 1 RMS(Cart)= 0.00642402 RMS(Int)= 0.00196128 Iteration 2 RMS(Cart)= 0.00262440 RMS(Int)= 0.00218539 Iteration 3 RMS(Cart)= 0.00107211 RMS(Int)= 0.00238549 Iteration 4 RMS(Cart)= 0.00043799 RMS(Int)= 0.00248063 Iteration 5 RMS(Cart)= 0.00017894 RMS(Int)= 0.00252142 Iteration 6 RMS(Cart)= 0.00007310 RMS(Int)= 0.00253839 Iteration 7 RMS(Cart)= 0.00002987 RMS(Int)= 0.00254537 Iteration 8 RMS(Cart)= 0.00001220 RMS(Int)= 0.00254823 Iteration 9 RMS(Cart)= 0.00000499 RMS(Int)= 0.00254940 Iteration 10 RMS(Cart)= 0.00000204 RMS(Int)= 0.00254988 Iteration 11 RMS(Cart)= 0.00000083 RMS(Int)= 0.00255007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.204610 -0.752597 -0.459205 2 6 0 0.246612 -0.254979 0.772063 3 8 0 1.568748 -0.467755 1.050132 4 6 0 2.135021 0.208420 2.160956 5 6 0 -1.538581 -0.603919 -0.822448 6 6 0 -2.439167 0.046491 0.028378 7 6 0 -1.984889 0.541721 1.248519 8 6 0 -0.647177 0.396410 1.630070 9 1 0 -0.317057 0.785697 2.586826 10 1 0 -2.672769 1.048529 1.920611 11 1 0 -3.479839 0.164131 -0.259424 12 1 0 -1.877022 -0.993185 -1.779237 13 1 0 0.508690 -1.250944 -1.108448 14 1 0 3.207552 0.007970 2.120138 15 1 0 1.962326 1.291265 2.102752 16 1 0 1.738404 -0.167257 3.114097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402586 0.000000 3 O 2.346068 1.367714 0.000000 4 C 3.641795 2.389529 1.418382 0.000000 5 C 1.390514 2.418913 3.630509 4.801660 0.000000 6 C 2.422710 2.803098 4.167951 5.049485 1.399283 7 C 2.785852 2.416885 3.699559 4.232881 2.408440 8 C 2.425109 1.399765 2.448149 2.838627 2.794656 9 H 3.414279 2.166586 2.736573 2.554858 3.878956 10 H 3.872904 3.397216 4.587735 4.886552 3.397254 11 H 3.406968 3.889223 5.253804 6.114479 2.162263 12 H 2.144138 3.400574 4.489403 5.750257 1.086975 13 H 1.085662 2.144050 2.529145 3.932391 2.166046 14 H 4.344459 3.263988 2.014176 1.091866 5.617740 15 H 3.928945 2.665573 2.087358 1.098073 4.940128 16 H 4.109309 2.778176 2.092614 1.098597 5.140593 6 7 8 9 10 6 C 0.000000 7 C 1.392970 0.000000 8 C 2.428804 1.398631 0.000000 9 H 3.405206 2.152266 1.084391 0.000000 10 H 2.153879 1.087079 2.147718 2.462173 0.000000 11 H 1.086125 2.156697 3.412934 4.300078 2.487182 12 H 2.159724 3.396304 3.881607 4.965926 4.300080 13 H 3.415490 3.871288 3.398424 4.299397 4.958271 14 H 6.021825 5.292075 3.905124 3.639441 5.975010 15 H 5.022512 4.107558 2.798875 2.384432 4.645019 16 H 5.198024 4.224446 2.865494 2.326168 4.728741 11 12 13 14 15 11 H 0.000000 12 H 2.493639 0.000000 13 H 4.316439 2.491590 0.000000 14 H 7.099853 6.485394 4.392321 0.000000 15 H 6.038830 5.918542 4.345997 1.788222 0.000000 16 H 6.222582 6.139885 4.529510 1.782430 1.788923 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0287915 1.5594856 1.2015587 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1652058795 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.82D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.001242 0.012063 -0.010020 Rot= 0.999999 0.000369 -0.000725 -0.000943 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.771019283 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120068 -0.000652645 0.000236994 2 6 -0.000070077 -0.000668145 0.000683057 3 8 0.000309013 0.001644575 -0.001147879 4 6 -0.000194122 -0.000866628 0.000533763 5 6 0.000175208 0.000208499 -0.000078923 6 6 -0.000079534 -0.000020062 0.000103126 7 6 -0.000007712 0.000077169 -0.000135252 8 6 0.000102566 0.000413909 -0.000100192 9 1 -0.000088281 -0.000033715 -0.000025516 10 1 0.000006525 -0.000001570 0.000005308 11 1 0.000002766 -0.000007731 0.000010351 12 1 0.000008292 -0.000029259 0.000024291 13 1 -0.000012671 -0.000047622 0.000007999 14 1 -0.000016890 0.000035391 -0.000037263 15 1 0.000264668 -0.000051575 0.000035417 16 1 -0.000279682 -0.000000592 -0.000115282 ------------------------------------------------------------------- Cartesian Forces: Max 0.001644575 RMS 0.000384653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001203530 RMS 0.000230863 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 48 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00788 0.01707 0.02006 0.02074 0.02155 Eigenvalues --- 0.02267 0.02468 0.02654 0.02771 0.02867 Eigenvalues --- 0.09876 0.10243 0.12079 0.12444 0.14673 Eigenvalues --- 0.14895 0.15739 0.15977 0.18858 0.19772 Eigenvalues --- 0.20625 0.21075 0.22298 0.24376 0.27878 Eigenvalues --- 0.33263 0.33486 0.33931 0.34652 0.35170 Eigenvalues --- 0.35181 0.35302 0.35456 0.35750 0.37685 Eigenvalues --- 0.40549 0.42262 0.45813 0.47881 0.49443 Eigenvalues --- 0.519801000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.82375788D-05 EMin= 7.88320168D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00817265 RMS(Int)= 0.00007315 Iteration 2 RMS(Cart)= 0.00008491 RMS(Int)= 0.00001116 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001116 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65050 0.00000 0.00000 0.00042 0.00043 2.65093 R2 2.62769 -0.00009 0.00000 -0.00046 -0.00046 2.62723 R3 2.05160 0.00001 0.00000 0.00002 0.00002 2.05162 R4 2.58460 -0.00019 0.00000 -0.00059 -0.00059 2.58401 R5 2.64517 0.00010 0.00000 0.00001 0.00002 2.64519 R6 2.68035 -0.00018 0.00000 -0.00099 -0.00099 2.67936 R7 2.06333 -0.00002 0.00000 -0.00020 -0.00020 2.06313 R8 2.07506 -0.00009 0.00000 0.00006 0.00006 2.07512 R9 2.07605 0.00000 0.00000 -0.00009 -0.00009 2.07596 R10 2.64426 0.00005 0.00000 0.00032 0.00031 2.64457 R11 2.05409 -0.00001 0.00000 -0.00002 -0.00002 2.05407 R12 2.63233 -0.00006 0.00000 -0.00032 -0.00033 2.63201 R13 2.05248 -0.00001 0.00000 -0.00002 -0.00002 2.05246 R14 2.64303 0.00003 0.00000 0.00031 0.00031 2.64334 R15 2.05428 0.00000 0.00000 0.00001 0.00001 2.05429 R16 2.04920 -0.00006 0.00000 -0.00023 -0.00023 2.04897 A1 2.09441 -0.00001 0.00000 0.00011 0.00012 2.09453 A2 2.06742 0.00002 0.00000 -0.00027 -0.00028 2.06714 A3 2.12135 0.00000 0.00000 0.00016 0.00015 2.12151 A4 2.02002 -0.00032 0.00000 -0.00162 -0.00167 2.01835 A5 2.09183 0.00001 0.00000 0.00000 -0.00004 2.09180 A6 2.17126 0.00031 0.00000 0.00182 0.00177 2.17303 A7 2.06121 0.00027 0.00000 0.00116 0.00116 2.06238 A8 1.84977 0.00000 0.00000 -0.00032 -0.00032 1.84945 A9 1.94530 0.00026 0.00000 0.00092 0.00092 1.94622 A10 1.95230 -0.00034 0.00000 -0.00087 -0.00087 1.95143 A11 1.91086 -0.00016 0.00000 -0.00079 -0.00079 1.91006 A12 1.90105 0.00020 0.00000 0.00122 0.00122 1.90227 A13 1.90332 0.00003 0.00000 -0.00014 -0.00014 1.90318 A14 2.10400 0.00004 0.00000 0.00000 0.00000 2.10400 A15 2.08329 -0.00004 0.00000 0.00007 0.00007 2.08336 A16 2.09588 -0.00001 0.00000 -0.00007 -0.00007 2.09581 A17 2.08055 -0.00002 0.00000 -0.00014 -0.00015 2.08040 A18 2.10122 0.00001 0.00000 0.00000 0.00001 2.10122 A19 2.10142 0.00001 0.00000 0.00014 0.00014 2.10156 A20 2.11056 0.00002 0.00000 0.00036 0.00035 2.11092 A21 2.09547 -0.00001 0.00000 -0.00005 -0.00005 2.09542 A22 2.07715 -0.00002 0.00000 -0.00030 -0.00030 2.07685 A23 2.08500 -0.00004 0.00000 -0.00034 -0.00033 2.08468 A24 2.11004 0.00009 0.00000 0.00089 0.00089 2.11093 A25 2.08813 -0.00005 0.00000 -0.00055 -0.00056 2.08757 D1 3.12389 0.00009 0.00000 0.01128 0.01126 3.13515 D2 -0.00529 0.00008 0.00000 -0.00606 -0.00605 -0.01134 D3 -0.01596 0.00005 0.00000 0.01191 0.01189 -0.00407 D4 3.13805 0.00004 0.00000 -0.00543 -0.00542 3.13263 D5 0.00598 -0.00007 0.00000 0.00139 0.00138 0.00736 D6 3.14120 -0.00001 0.00000 0.00192 0.00192 -3.14006 D7 -3.13741 -0.00002 0.00000 0.00074 0.00073 -3.13668 D8 -0.00218 0.00003 0.00000 0.00127 0.00127 -0.00092 D9 2.95310 0.00120 0.00000 0.00000 0.00000 2.95310 D10 -0.20155 0.00120 0.00000 0.01821 0.01821 -0.18334 D11 0.00180 -0.00006 0.00000 0.00695 0.00695 0.00875 D12 3.13919 -0.00004 0.00000 0.00709 0.00709 -3.13690 D13 -3.12624 -0.00007 0.00000 -0.01195 -0.01196 -3.13821 D14 0.01115 -0.00004 0.00000 -0.01181 -0.01182 -0.00067 D15 -3.01110 -0.00020 0.00000 -0.03133 -0.03133 -3.04243 D16 -0.93350 -0.00024 0.00000 -0.03198 -0.03198 -0.96548 D17 1.20250 -0.00026 0.00000 -0.03213 -0.03213 1.17037 D18 -0.00313 0.00003 0.00000 0.00233 0.00233 -0.00080 D19 3.13799 0.00003 0.00000 0.00062 0.00062 3.13861 D20 -3.13831 -0.00002 0.00000 0.00179 0.00179 -3.13652 D21 0.00281 -0.00002 0.00000 0.00008 0.00008 0.00289 D22 -0.00039 -0.00002 0.00000 -0.00139 -0.00139 -0.00178 D23 -3.14059 0.00000 0.00000 -0.00275 -0.00275 3.13984 D24 -3.14151 -0.00002 0.00000 0.00032 0.00032 -3.14119 D25 0.00147 0.00000 0.00000 -0.00105 -0.00105 0.00042 D26 0.00104 0.00003 0.00000 -0.00325 -0.00325 -0.00222 D27 -3.13641 0.00000 0.00000 -0.00339 -0.00340 -3.13981 D28 3.14125 0.00001 0.00000 -0.00190 -0.00190 3.13936 D29 0.00380 -0.00001 0.00000 -0.00204 -0.00204 0.00176 Item Value Threshold Converged? Maximum Force 0.000377 0.000450 YES RMS Force 0.000138 0.000300 YES Maximum Displacement 0.036492 0.001800 NO RMS Displacement 0.008182 0.001200 NO Predicted change in Energy=-2.422421D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.204611 -0.752125 -0.458656 2 6 0 0.245177 -0.259416 0.775366 3 8 0 1.570330 -0.461191 1.045625 4 6 0 2.136165 0.210414 2.158774 5 6 0 -1.538119 -0.603082 -0.822520 6 6 0 -2.439873 0.044379 0.029588 7 6 0 -1.986139 0.538532 1.250172 8 6 0 -0.648320 0.393915 1.632212 9 1 0 -0.318843 0.785469 2.588124 10 1 0 -2.674207 1.045277 1.922125 11 1 0 -3.480481 0.161830 -0.258481 12 1 0 -1.875722 -0.990070 -1.780516 13 1 0 0.509772 -1.247536 -1.108969 14 1 0 3.205699 -0.006680 2.128598 15 1 0 1.981637 1.295742 2.095358 16 1 0 1.723775 -0.155456 3.108980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402812 0.000000 3 O 2.344764 1.367400 0.000000 4 C 3.640969 2.389643 1.417859 0.000000 5 C 1.390272 2.418986 3.629401 4.801068 0.000000 6 C 2.422644 2.803208 4.167693 5.049864 1.399448 7 C 2.785630 2.416803 3.699967 4.233983 2.408330 8 C 2.425287 1.399773 2.449021 2.839771 2.794898 9 H 3.414691 2.167025 2.739058 2.557752 3.879072 10 H 3.872684 3.397070 4.588441 4.888013 3.397184 11 H 3.406862 3.889321 5.253526 6.114915 2.162406 12 H 2.143955 3.400676 4.487990 5.749295 1.086964 13 H 1.085671 2.144087 2.526934 3.930511 2.165926 14 H 4.345088 3.264935 2.013416 1.091762 5.618595 15 H 3.936550 2.678841 2.087565 1.098106 4.950578 16 H 4.099112 2.764564 2.091520 1.098552 5.128062 6 7 8 9 10 6 C 0.000000 7 C 1.392798 0.000000 8 C 2.429041 1.398795 0.000000 9 H 3.405010 2.151969 1.084268 0.000000 10 H 2.153696 1.087083 2.147682 2.461462 0.000000 11 H 1.086113 2.156616 3.413168 4.299772 2.487087 12 H 2.159821 3.396157 3.881835 4.966027 4.299973 13 H 3.415518 3.871066 3.398472 4.299792 4.958048 14 H 6.023366 5.293777 3.906449 3.641574 5.976833 15 H 5.038161 4.126858 2.818594 2.407364 4.665792 16 H 5.182524 4.207167 2.847716 2.308445 4.710905 11 12 13 14 15 11 H 0.000000 12 H 2.493735 0.000000 13 H 4.316452 2.491554 0.000000 14 H 7.101517 6.486067 4.391991 0.000000 15 H 6.054836 5.926766 4.347685 1.787662 0.000000 16 H 6.206830 6.128632 4.523001 1.783082 1.788825 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0288137 1.5595018 1.2015645 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1734748789 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.82D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.001158 0.001813 -0.000088 Rot= 1.000000 -0.000407 -0.000286 -0.000607 Ang= -0.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.771043042 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000235929 -0.001020346 0.000535238 2 6 0.000227662 0.001031637 -0.000443671 3 8 0.000272448 0.000885111 -0.000839849 4 6 -0.000310240 -0.000913140 0.000777442 5 6 -0.000032885 0.000027353 0.000014142 6 6 -0.000004106 -0.000015470 -0.000017710 7 6 0.000001202 0.000005500 0.000005888 8 6 0.000027777 -0.000023624 -0.000024109 9 1 0.000008726 -0.000000009 0.000018845 10 1 0.000005778 0.000001633 0.000004650 11 1 0.000002217 0.000012654 0.000004049 12 1 0.000008697 -0.000004541 -0.000000509 13 1 -0.000011905 -0.000004238 -0.000005397 14 1 0.000022818 0.000013337 0.000006051 15 1 0.000010072 0.000002446 -0.000011798 16 1 0.000007667 0.000001697 -0.000023261 ------------------------------------------------------------------- Cartesian Forces: Max 0.001031637 RMS 0.000347635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001655598 RMS 0.000258166 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 48 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.38D-05 DEPred=-2.42D-05 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 6.45D-02 DXNew= 6.1328D-01 1.9340D-01 Trust test= 9.81D-01 RLast= 6.45D-02 DXMaxT set to 3.65D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00793 0.01702 0.02001 0.02076 0.02156 Eigenvalues --- 0.02265 0.02469 0.02666 0.02772 0.02868 Eigenvalues --- 0.09879 0.10235 0.12087 0.12448 0.14670 Eigenvalues --- 0.14891 0.15739 0.15977 0.18889 0.19764 Eigenvalues --- 0.20627 0.21076 0.22299 0.24396 0.28088 Eigenvalues --- 0.33306 0.33484 0.33931 0.34651 0.35170 Eigenvalues --- 0.35181 0.35302 0.35456 0.35786 0.37691 Eigenvalues --- 0.40555 0.42277 0.45813 0.47881 0.49454 Eigenvalues --- 0.520041000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.19785056D-07 EMin= 7.93278751D-03 Quartic linear search produced a step of -0.01501. Iteration 1 RMS(Cart)= 0.00042884 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65093 -0.00003 -0.00001 -0.00011 -0.00011 2.65082 R2 2.62723 0.00002 0.00001 0.00008 0.00009 2.62732 R3 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R4 2.58401 -0.00002 0.00001 0.00000 0.00000 2.58402 R5 2.64519 -0.00003 0.00000 -0.00002 -0.00002 2.64517 R6 2.67936 0.00006 0.00001 0.00022 0.00023 2.67960 R7 2.06313 0.00002 0.00000 0.00005 0.00005 2.06318 R8 2.07512 0.00000 0.00000 -0.00001 -0.00001 2.07511 R9 2.07596 -0.00002 0.00000 -0.00010 -0.00010 2.07587 R10 2.64457 -0.00001 0.00000 -0.00005 -0.00006 2.64452 R11 2.05407 0.00000 0.00000 0.00000 0.00000 2.05406 R12 2.63201 0.00000 0.00000 0.00003 0.00004 2.63204 R13 2.05246 0.00000 0.00000 -0.00001 -0.00001 2.05245 R14 2.64334 -0.00001 0.00000 -0.00004 -0.00004 2.64330 R15 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R16 2.04897 0.00002 0.00000 0.00004 0.00004 2.04901 A1 2.09453 -0.00001 0.00000 -0.00003 -0.00003 2.09450 A2 2.06714 0.00002 0.00000 0.00016 0.00017 2.06731 A3 2.12151 -0.00001 0.00000 -0.00013 -0.00013 2.12137 A4 2.01835 0.00008 0.00003 0.00030 0.00032 2.01867 A5 2.09180 0.00001 0.00000 -0.00003 -0.00003 2.09176 A6 2.17303 -0.00008 -0.00003 -0.00026 -0.00029 2.17274 A7 2.06238 -0.00008 -0.00002 -0.00026 -0.00027 2.06210 A8 1.84945 0.00003 0.00000 0.00010 0.00010 1.84956 A9 1.94622 -0.00002 -0.00001 -0.00010 -0.00011 1.94611 A10 1.95143 0.00000 0.00001 -0.00006 -0.00005 1.95138 A11 1.91006 -0.00002 0.00001 -0.00016 -0.00015 1.90991 A12 1.90227 0.00000 -0.00002 0.00007 0.00006 1.90232 A13 1.90318 0.00001 0.00000 0.00014 0.00014 1.90332 A14 2.10400 0.00001 0.00000 0.00008 0.00008 2.10408 A15 2.08336 -0.00002 0.00000 -0.00015 -0.00015 2.08321 A16 2.09581 0.00001 0.00000 0.00008 0.00008 2.09589 A17 2.08040 -0.00001 0.00000 -0.00007 -0.00006 2.08034 A18 2.10122 0.00001 0.00000 0.00007 0.00007 2.10130 A19 2.10156 0.00000 0.00000 -0.00001 -0.00001 2.10155 A20 2.11092 0.00000 -0.00001 -0.00003 -0.00003 2.11089 A21 2.09542 0.00001 0.00000 0.00005 0.00006 2.09547 A22 2.07685 0.00000 0.00000 -0.00003 -0.00002 2.07683 A23 2.08468 0.00001 0.00000 0.00009 0.00009 2.08477 A24 2.11093 -0.00001 -0.00001 -0.00004 -0.00005 2.11088 A25 2.08757 0.00000 0.00001 -0.00005 -0.00004 2.08753 D1 3.13515 -0.00025 -0.00017 0.00025 0.00008 3.13524 D2 -0.01134 0.00024 0.00009 0.00020 0.00030 -0.01104 D3 -0.00407 -0.00028 -0.00018 0.00027 0.00009 -0.00398 D4 3.13263 0.00021 0.00008 0.00022 0.00030 3.13293 D5 0.00736 -0.00009 -0.00002 -0.00010 -0.00012 0.00724 D6 -3.14006 -0.00006 -0.00003 0.00003 0.00000 -3.14007 D7 -3.13668 -0.00006 -0.00001 -0.00012 -0.00013 -3.13681 D8 -0.00092 -0.00003 -0.00002 0.00001 -0.00001 -0.00093 D9 2.95310 0.00166 0.00000 0.00000 0.00000 2.95310 D10 -0.18334 0.00114 -0.00027 0.00005 -0.00023 -0.18356 D11 0.00875 -0.00024 -0.00010 -0.00017 -0.00028 0.00847 D12 -3.13690 -0.00022 -0.00011 -0.00019 -0.00030 -3.13719 D13 -3.13821 0.00029 0.00018 -0.00022 -0.00004 -3.13825 D14 -0.00067 0.00032 0.00018 -0.00024 -0.00006 -0.00072 D15 -3.04243 0.00001 0.00047 -0.00018 0.00029 -3.04214 D16 -0.96548 0.00000 0.00048 -0.00037 0.00011 -0.96537 D17 1.17037 -0.00001 0.00048 -0.00030 0.00018 1.17055 D18 -0.00080 -0.00005 -0.00003 -0.00003 -0.00006 -0.00087 D19 3.13861 0.00001 -0.00001 -0.00012 -0.00013 3.13848 D20 -3.13652 -0.00008 -0.00003 -0.00016 -0.00018 -3.13671 D21 0.00289 -0.00002 0.00000 -0.00025 -0.00025 0.00264 D22 -0.00178 0.00005 0.00002 0.00006 0.00008 -0.00170 D23 3.13984 0.00008 0.00004 0.00008 0.00012 3.13995 D24 -3.14119 -0.00001 0.00000 0.00015 0.00015 -3.14104 D25 0.00042 0.00002 0.00002 0.00017 0.00019 0.00061 D26 -0.00222 0.00010 0.00005 0.00004 0.00009 -0.00213 D27 -3.13981 0.00007 0.00005 0.00006 0.00011 -3.13970 D28 3.13936 0.00007 0.00003 0.00002 0.00005 3.13941 D29 0.00176 0.00004 0.00003 0.00004 0.00007 0.00183 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001252 0.001800 YES RMS Displacement 0.000429 0.001200 YES Predicted change in Energy=-6.689243D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4028 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3903 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0857 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3674 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3998 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4179 -DE/DX = 0.0001 ! ! R7 R(4,14) 1.0918 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0981 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0986 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3994 -DE/DX = 0.0 ! ! R11 R(5,12) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3928 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0861 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3988 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0871 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0843 -DE/DX = 0.0 ! ! A1 A(2,1,5) 120.0078 -DE/DX = 0.0 ! ! A2 A(2,1,13) 118.4385 -DE/DX = 0.0 ! ! A3 A(5,1,13) 121.5535 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.643 -DE/DX = 0.0001 ! ! A5 A(1,2,8) 119.851 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.5053 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 118.1655 -DE/DX = -0.0001 ! ! A8 A(3,4,14) 105.9658 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.5101 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.8086 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.4385 -DE/DX = 0.0 ! ! A12 A(14,4,16) 108.9918 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.0441 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.5503 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.3676 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0812 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.1982 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.3913 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.4104 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.9467 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0587 -DE/DX = 0.0 ! ! A22 A(8,7,10) 118.9946 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.4431 -DE/DX = 0.0 ! ! A24 A(2,8,9) 120.9475 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.609 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 179.6311 -DE/DX = -0.0002 ! ! D2 D(5,1,2,8) -0.6497 -DE/DX = 0.0002 ! ! D3 D(13,1,2,3) -0.233 -DE/DX = -0.0003 ! ! D4 D(13,1,2,8) 179.4862 -DE/DX = 0.0002 ! ! D5 D(2,1,5,6) 0.4217 -DE/DX = -0.0001 ! ! D6 D(2,1,5,12) -179.9124 -DE/DX = -0.0001 ! ! D7 D(13,1,5,6) -179.7185 -DE/DX = -0.0001 ! ! D8 D(13,1,5,12) -0.0526 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 169.1999 -DE/DX = 0.0017 ! ! D10 D(8,2,3,4) -10.5045 -DE/DX = 0.0011 ! ! D11 D(1,2,8,7) 0.5012 -DE/DX = -0.0002 ! ! D12 D(1,2,8,9) -179.731 -DE/DX = -0.0002 ! ! D13 D(3,2,8,7) -179.806 -DE/DX = 0.0003 ! ! D14 D(3,2,8,9) -0.0382 -DE/DX = 0.0003 ! ! D15 D(2,3,4,14) -174.3183 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -55.3179 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 67.0574 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) -0.0461 -DE/DX = -0.0001 ! ! D19 D(1,5,6,11) 179.829 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) -179.7096 -DE/DX = -0.0001 ! ! D21 D(12,5,6,11) 0.1655 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.1018 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 179.8994 -DE/DX = 0.0001 ! ! D24 D(11,6,7,8) -179.9768 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.0243 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) -0.127 -DE/DX = 0.0001 ! ! D27 D(6,7,8,9) -179.898 -DE/DX = 0.0001 ! ! D28 D(10,7,8,2) 179.8719 -DE/DX = 0.0001 ! ! D29 D(10,7,8,9) 0.1008 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01570821 RMS(Int)= 0.00480240 Iteration 2 RMS(Cart)= 0.00020645 RMS(Int)= 0.00480011 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00480011 Iteration 1 RMS(Cart)= 0.00641539 RMS(Int)= 0.00196109 Iteration 2 RMS(Cart)= 0.00262095 RMS(Int)= 0.00218517 Iteration 3 RMS(Cart)= 0.00107067 RMS(Int)= 0.00238523 Iteration 4 RMS(Cart)= 0.00043738 RMS(Int)= 0.00248035 Iteration 5 RMS(Cart)= 0.00017868 RMS(Int)= 0.00252113 Iteration 6 RMS(Cart)= 0.00007299 RMS(Int)= 0.00253809 Iteration 7 RMS(Cart)= 0.00002982 RMS(Int)= 0.00254506 Iteration 8 RMS(Cart)= 0.00001218 RMS(Int)= 0.00254792 Iteration 9 RMS(Cart)= 0.00000498 RMS(Int)= 0.00254909 Iteration 10 RMS(Cart)= 0.00000203 RMS(Int)= 0.00254957 Iteration 11 RMS(Cart)= 0.00000083 RMS(Int)= 0.00254976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.204519 -0.747901 -0.463990 2 6 0 0.252731 -0.232790 0.758056 3 8 0 1.579081 -0.430986 1.025087 4 6 0 2.132860 0.199646 2.168107 5 6 0 -1.542253 -0.613801 -0.818229 6 6 0 -2.441940 0.036928 0.033497 7 6 0 -1.982320 0.547474 1.245114 8 6 0 -0.640246 0.417902 1.617463 9 1 0 -0.306804 0.819789 2.567727 10 1 0 -2.669276 1.054347 1.918105 11 1 0 -3.485929 0.142343 -0.246903 12 1 0 -1.884929 -1.016159 -1.768068 13 1 0 0.507690 -1.247432 -1.113535 14 1 0 3.205015 -0.003584 2.133435 15 1 0 1.965981 1.284906 2.149633 16 1 0 1.721099 -0.210682 3.100282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402787 0.000000 3 O 2.344997 1.367403 0.000000 4 C 3.645424 2.389587 1.418049 0.000000 5 C 1.390325 2.419052 3.629595 4.804826 0.000000 6 C 2.422706 2.803388 4.167830 5.050923 1.399400 7 C 2.785607 2.416917 3.699915 4.231737 2.408236 8 C 2.425160 1.399782 2.448864 2.835658 2.794749 9 H 3.414590 2.167006 2.738748 2.548771 3.878945 10 H 3.872661 3.397140 4.588272 4.884007 3.397119 11 H 3.406951 3.889504 5.253664 6.116072 2.162415 12 H 2.143913 3.400671 4.488152 5.754501 1.086975 13 H 1.085671 2.144144 2.527482 3.937561 2.165863 14 H 4.350349 3.264993 2.013645 1.091797 5.623276 15 H 3.959090 2.678640 2.087722 1.098171 4.972022 16 H 4.086642 2.764529 2.091684 1.098575 5.115340 6 7 8 9 10 6 C 0.000000 7 C 1.392811 0.000000 8 C 2.429031 1.398783 0.000000 9 H 3.404996 2.151933 1.084296 0.000000 10 H 2.153734 1.087082 2.147653 2.461362 0.000000 11 H 1.086117 2.156638 3.413166 4.299757 2.487153 12 H 2.159836 3.396130 3.881699 4.965914 4.300008 13 H 3.415491 3.871054 3.398447 4.299825 4.958038 14 H 6.024904 5.291617 3.902551 3.633101 5.972677 15 H 5.046310 4.117164 2.797735 2.357263 4.646759 16 H 5.176618 4.210910 2.858290 2.336210 4.719453 11 12 13 14 15 11 H 0.000000 12 H 2.493847 0.000000 13 H 4.316424 2.491290 0.000000 14 H 7.103240 6.492654 4.400629 0.000000 15 H 6.064005 5.955904 4.380367 1.787645 0.000000 16 H 6.200114 6.111716 4.505937 1.783168 1.788991 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0329174 1.5597177 1.2007644 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1767771801 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.82D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.001260 0.012413 -0.009558 Rot= 0.999999 0.000375 -0.000702 -0.000959 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.771165995 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039057 -0.000329374 0.000096819 2 6 -0.000181574 -0.001003718 0.000741522 3 8 0.000232884 0.001383285 -0.000824535 4 6 -0.000108532 -0.000587716 0.000305588 5 6 0.000145533 0.000217118 -0.000091340 6 6 -0.000062980 -0.000033899 0.000085382 7 6 0.000001083 0.000089564 -0.000116254 8 6 0.000097046 0.000393045 -0.000115311 9 1 -0.000080451 -0.000039727 -0.000013844 10 1 0.000005841 0.000000295 0.000004453 11 1 0.000002032 -0.000009199 0.000011848 12 1 0.000004720 -0.000033794 0.000025294 13 1 -0.000013768 -0.000049649 0.000013965 14 1 -0.000010911 0.000043040 -0.000037002 15 1 0.000294153 -0.000056803 0.000032746 16 1 -0.000286021 0.000017532 -0.000119330 ------------------------------------------------------------------- Cartesian Forces: Max 0.001383285 RMS 0.000332268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000815032 RMS 0.000166601 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 49 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00793 0.01702 0.02001 0.02076 0.02156 Eigenvalues --- 0.02265 0.02468 0.02666 0.02772 0.02868 Eigenvalues --- 0.09879 0.10235 0.12086 0.12448 0.14669 Eigenvalues --- 0.14891 0.15739 0.15977 0.18889 0.19765 Eigenvalues --- 0.20627 0.21069 0.22298 0.24399 0.28087 Eigenvalues --- 0.33305 0.33484 0.33931 0.34651 0.35170 Eigenvalues --- 0.35181 0.35302 0.35456 0.35785 0.37691 Eigenvalues --- 0.40554 0.42276 0.45813 0.47881 0.49453 Eigenvalues --- 0.520081000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.98958823D-05 EMin= 7.93293992D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00900485 RMS(Int)= 0.00008829 Iteration 2 RMS(Cart)= 0.00009863 RMS(Int)= 0.00001013 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001013 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65088 0.00000 0.00000 0.00026 0.00026 2.65115 R2 2.62733 -0.00008 0.00000 -0.00030 -0.00030 2.62703 R3 2.05162 0.00001 0.00000 0.00001 0.00001 2.05163 R4 2.58402 -0.00013 0.00000 -0.00039 -0.00039 2.58363 R5 2.64520 0.00008 0.00000 -0.00003 -0.00002 2.64518 R6 2.67972 -0.00015 0.00000 -0.00066 -0.00066 2.67906 R7 2.06320 -0.00002 0.00000 -0.00013 -0.00013 2.06307 R8 2.07524 -0.00010 0.00000 0.00004 0.00004 2.07528 R9 2.07601 0.00000 0.00000 -0.00020 -0.00020 2.07580 R10 2.64448 0.00004 0.00000 0.00021 0.00020 2.64468 R11 2.05408 -0.00001 0.00000 -0.00002 -0.00002 2.05407 R12 2.63203 -0.00004 0.00000 -0.00022 -0.00022 2.63181 R13 2.05246 -0.00001 0.00000 -0.00003 -0.00003 2.05244 R14 2.64332 0.00002 0.00000 0.00023 0.00023 2.64354 R15 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R16 2.04902 -0.00005 0.00000 -0.00017 -0.00017 2.04885 A1 2.09459 -0.00001 0.00000 0.00009 0.00010 2.09469 A2 2.06727 0.00001 0.00000 -0.00010 -0.00011 2.06716 A3 2.12132 0.00000 0.00000 0.00001 0.00001 2.12133 A4 2.01869 -0.00027 0.00000 -0.00111 -0.00116 2.01753 A5 2.09163 0.00001 0.00000 -0.00001 -0.00004 2.09159 A6 2.17277 0.00026 0.00000 0.00134 0.00129 2.17406 A7 2.06207 0.00026 0.00000 0.00078 0.00078 2.06285 A8 1.84951 0.00000 0.00000 -0.00026 -0.00026 1.84925 A9 1.94613 0.00028 0.00000 0.00085 0.00085 1.94698 A10 1.95140 -0.00034 0.00000 -0.00084 -0.00084 1.95056 A11 1.90990 -0.00018 0.00000 -0.00109 -0.00109 1.90881 A12 1.90233 0.00021 0.00000 0.00129 0.00129 1.90362 A13 1.90333 0.00003 0.00000 0.00004 0.00004 1.90337 A14 2.10408 0.00003 0.00000 0.00003 0.00003 2.10411 A15 2.08320 -0.00003 0.00000 -0.00005 -0.00005 2.08315 A16 2.09589 0.00000 0.00000 0.00003 0.00003 2.09592 A17 2.08031 -0.00001 0.00000 -0.00016 -0.00016 2.08015 A18 2.10131 0.00001 0.00000 0.00006 0.00006 2.10137 A19 2.10157 0.00000 0.00000 0.00010 0.00010 2.10167 A20 2.11090 0.00002 0.00000 0.00028 0.00028 2.11118 A21 2.09546 0.00000 0.00000 0.00000 0.00000 2.09546 A22 2.07682 -0.00002 0.00000 -0.00028 -0.00028 2.07654 A23 2.08484 -0.00004 0.00000 -0.00023 -0.00022 2.08462 A24 2.11085 0.00008 0.00000 0.00078 0.00078 2.11163 A25 2.08749 -0.00004 0.00000 -0.00055 -0.00056 2.08693 D1 3.12579 0.00017 0.00000 0.01126 0.01124 3.13703 D2 -0.00203 0.00001 0.00000 -0.00548 -0.00548 -0.00750 D3 -0.01481 0.00014 0.00000 0.01184 0.01183 -0.00297 D4 3.14057 -0.00002 0.00000 -0.00489 -0.00489 3.13568 D5 0.00376 -0.00004 0.00000 0.00114 0.00113 0.00489 D6 3.14067 0.00001 0.00000 0.00190 0.00190 -3.14062 D7 -3.13887 -0.00001 0.00000 0.00053 0.00053 -3.13834 D8 -0.00196 0.00004 0.00000 0.00130 0.00130 -0.00066 D9 3.01593 0.00065 0.00000 0.00000 0.00000 3.01593 D10 -0.14017 0.00082 0.00000 0.01760 0.01760 -0.12257 D11 -0.00063 0.00001 0.00000 0.00639 0.00639 0.00576 D12 3.13792 0.00002 0.00000 0.00657 0.00657 -3.13869 D13 -3.12715 -0.00016 0.00000 -0.01188 -0.01189 -3.13905 D14 0.01140 -0.00014 0.00000 -0.01171 -0.01172 -0.00032 D15 -3.04214 -0.00021 0.00000 -0.03319 -0.03319 -3.07533 D16 -0.96539 -0.00027 0.00000 -0.03421 -0.03421 -0.99960 D17 1.17057 -0.00028 0.00000 -0.03414 -0.03414 1.13643 D18 -0.00278 0.00005 0.00000 0.00223 0.00223 -0.00055 D19 3.13900 0.00003 0.00000 0.00054 0.00054 3.13954 D20 -3.13966 0.00000 0.00000 0.00146 0.00146 -3.13820 D21 0.00213 -0.00002 0.00000 -0.00023 -0.00023 0.00189 D22 0.00009 -0.00003 0.00000 -0.00127 -0.00127 -0.00118 D23 -3.14012 -0.00002 0.00000 -0.00254 -0.00254 3.14052 D24 3.14149 -0.00001 0.00000 0.00042 0.00042 -3.14127 D25 0.00128 0.00000 0.00000 -0.00085 -0.00085 0.00043 D26 0.00160 0.00000 0.00000 -0.00304 -0.00304 -0.00144 D27 -3.13699 -0.00001 0.00000 -0.00321 -0.00322 -3.14021 D28 -3.14136 -0.00001 0.00000 -0.00179 -0.00179 3.14004 D29 0.00323 -0.00002 0.00000 -0.00196 -0.00196 0.00127 Item Value Threshold Converged? Maximum Force 0.000363 0.000450 YES RMS Force 0.000133 0.000300 YES Maximum Displacement 0.040226 0.001800 NO RMS Displacement 0.009012 0.001200 NO Predicted change in Energy=-2.506389D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.204481 -0.747361 -0.463646 2 6 0 0.251449 -0.237140 0.761101 3 8 0 1.580671 -0.424145 1.020772 4 6 0 2.133932 0.202036 2.166053 5 6 0 -1.541853 -0.612817 -0.818455 6 6 0 -2.442631 0.034763 0.034691 7 6 0 -1.983520 0.543915 1.246952 8 6 0 -0.641350 0.414951 1.619615 9 1 0 -0.308522 0.818662 2.569219 10 1 0 -2.670651 1.050418 1.920048 11 1 0 -3.486552 0.140123 -0.245928 12 1 0 -1.883680 -1.012950 -1.769529 13 1 0 0.508595 -1.244021 -1.114449 14 1 0 3.202616 -0.019844 2.142561 15 1 0 1.987268 1.290113 2.141414 16 1 0 1.704949 -0.196703 3.095361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402926 0.000000 3 O 2.344085 1.367199 0.000000 4 C 3.644839 2.389668 1.417699 0.000000 5 C 1.390164 2.419103 3.628844 4.804443 0.000000 6 C 2.422679 2.803510 4.167723 5.051298 1.399507 7 C 2.785412 2.416854 3.700238 4.232616 2.408112 8 C 2.425242 1.399771 2.449504 2.836568 2.794887 9 H 3.414897 2.167390 2.740677 2.551147 3.878991 10 H 3.872467 3.397003 4.588766 4.885109 3.397047 11 H 3.406908 3.889613 5.253540 6.116480 2.162536 12 H 2.143729 3.400697 4.487115 5.753799 1.086966 13 H 1.085676 2.144205 2.526007 3.936304 2.165726 14 H 4.350852 3.265738 2.013101 1.091727 5.623986 15 H 3.967544 2.692738 2.088023 1.098193 4.983639 16 H 4.076233 2.750103 2.090716 1.098468 5.102237 6 7 8 9 10 6 C 0.000000 7 C 1.392693 0.000000 8 C 2.429226 1.398903 0.000000 9 H 3.404813 2.151626 1.084207 0.000000 10 H 2.153629 1.087084 2.147590 2.460648 0.000000 11 H 1.086103 2.156582 3.413350 4.299459 2.487123 12 H 2.159940 3.396021 3.881827 4.965950 4.299975 13 H 3.415486 3.870861 3.398479 4.300203 4.957845 14 H 6.026186 5.293010 3.903664 3.634999 5.974131 15 H 5.063417 4.138119 2.819187 2.382421 4.669332 16 H 5.159816 4.191651 2.838497 2.315569 4.699207 11 12 13 14 15 11 H 0.000000 12 H 2.494021 0.000000 13 H 4.316409 2.491084 0.000000 14 H 7.104608 6.493159 4.400508 0.000000 15 H 6.081495 5.965217 4.382802 1.786914 0.000000 16 H 6.182989 6.100137 4.500070 1.783847 1.788949 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0330594 1.5596785 1.2007495 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1813802522 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.82D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.001125 0.002020 -0.000087 Rot= 1.000000 -0.000455 -0.000286 -0.000656 Ang= -0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.771190662 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000156690 -0.000691033 0.000346570 2 6 0.000151494 0.000655993 -0.000303481 3 8 0.000156937 0.000665233 -0.000500341 4 6 -0.000173712 -0.000659457 0.000448355 5 6 -0.000007533 0.000007372 0.000006517 6 6 0.000003812 -0.000004436 -0.000003454 7 6 0.000000665 0.000002736 0.000003657 8 6 0.000004485 0.000006569 -0.000004034 9 1 0.000014359 0.000003251 0.000002149 10 1 0.000001608 0.000004143 -0.000000052 11 1 -0.000000525 0.000005764 0.000003321 12 1 -0.000000998 -0.000000822 0.000001565 13 1 -0.000002482 -0.000000751 0.000002210 14 1 0.000010896 0.000004120 0.000004263 15 1 -0.000005817 0.000003612 -0.000000455 16 1 0.000003500 -0.000002293 -0.000006792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000691033 RMS 0.000230580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001128445 RMS 0.000175574 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 49 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.47D-05 DEPred=-2.51D-05 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 6.70D-02 DXNew= 6.1328D-01 2.0102D-01 Trust test= 9.84D-01 RLast= 6.70D-02 DXMaxT set to 3.65D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00818 0.01701 0.02000 0.02073 0.02156 Eigenvalues --- 0.02266 0.02468 0.02637 0.02770 0.02858 Eigenvalues --- 0.09879 0.10234 0.12087 0.12450 0.14670 Eigenvalues --- 0.14892 0.15739 0.15977 0.18893 0.19760 Eigenvalues --- 0.20628 0.21063 0.22301 0.24393 0.28134 Eigenvalues --- 0.33318 0.33483 0.33931 0.34650 0.35170 Eigenvalues --- 0.35181 0.35302 0.35456 0.35795 0.37694 Eigenvalues --- 0.40556 0.42279 0.45814 0.47880 0.49455 Eigenvalues --- 0.520211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.14669306D-08 EMin= 8.18112331D-03 Quartic linear search produced a step of -0.01087. Iteration 1 RMS(Cart)= 0.00044577 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65115 -0.00001 0.00000 -0.00002 -0.00002 2.65112 R2 2.62703 0.00000 0.00000 0.00001 0.00001 2.62704 R3 2.05163 0.00000 0.00000 0.00000 0.00000 2.05163 R4 2.58363 -0.00002 0.00000 -0.00006 -0.00005 2.58358 R5 2.64518 -0.00001 0.00000 0.00000 0.00000 2.64518 R6 2.67906 0.00001 0.00001 0.00004 0.00005 2.67911 R7 2.06307 0.00001 0.00000 0.00002 0.00002 2.06309 R8 2.07528 0.00001 0.00000 0.00001 0.00001 2.07529 R9 2.07580 -0.00001 0.00000 -0.00002 -0.00002 2.07578 R10 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R11 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R12 2.63181 0.00000 0.00000 0.00000 0.00000 2.63181 R13 2.05244 0.00000 0.00000 0.00000 0.00000 2.05244 R14 2.64354 0.00000 0.00000 -0.00001 -0.00001 2.64353 R15 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R16 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 A1 2.09469 -0.00001 0.00000 -0.00005 -0.00005 2.09464 A2 2.06716 0.00000 0.00000 0.00003 0.00004 2.06720 A3 2.12133 0.00001 0.00000 0.00002 0.00002 2.12134 A4 2.01753 0.00002 0.00001 0.00006 0.00008 2.01761 A5 2.09159 0.00001 0.00000 0.00004 0.00004 2.09163 A6 2.17406 -0.00004 -0.00001 -0.00010 -0.00012 2.17394 A7 2.06285 -0.00002 -0.00001 0.00000 0.00000 2.06284 A8 1.84925 0.00002 0.00000 0.00008 0.00008 1.84933 A9 1.94698 -0.00001 -0.00001 -0.00002 -0.00003 1.94695 A10 1.95056 -0.00001 0.00001 -0.00007 -0.00006 1.95050 A11 1.90881 0.00000 0.00001 -0.00003 -0.00001 1.90880 A12 1.90362 0.00000 -0.00001 0.00004 0.00003 1.90365 A13 1.90337 0.00000 0.00000 0.00000 0.00000 1.90337 A14 2.10411 0.00000 0.00000 0.00003 0.00003 2.10414 A15 2.08315 0.00000 0.00000 -0.00003 -0.00003 2.08311 A16 2.09592 0.00000 0.00000 0.00001 0.00001 2.09592 A17 2.08015 0.00000 0.00000 0.00000 0.00001 2.08015 A18 2.10137 0.00000 0.00000 0.00002 0.00002 2.10138 A19 2.10167 0.00000 0.00000 -0.00002 -0.00002 2.10165 A20 2.11118 -0.00001 0.00000 -0.00002 -0.00003 2.11116 A21 2.09546 0.00000 0.00000 0.00001 0.00001 2.09547 A22 2.07654 0.00000 0.00000 0.00002 0.00002 2.07656 A23 2.08462 0.00000 0.00000 0.00000 0.00001 2.08463 A24 2.11163 -0.00001 -0.00001 -0.00006 -0.00006 2.11156 A25 2.08693 0.00001 0.00001 0.00005 0.00006 2.08699 D1 3.13703 -0.00017 -0.00012 0.00026 0.00014 3.13716 D2 -0.00750 0.00016 0.00006 -0.00014 -0.00008 -0.00758 D3 -0.00297 -0.00019 -0.00013 0.00028 0.00015 -0.00282 D4 3.13568 0.00013 0.00005 -0.00011 -0.00006 3.13562 D5 0.00489 -0.00006 -0.00001 0.00005 0.00003 0.00493 D6 -3.14062 -0.00004 -0.00002 0.00007 0.00005 -3.14057 D7 -3.13834 -0.00004 -0.00001 0.00002 0.00001 -3.13833 D8 -0.00066 -0.00002 -0.00001 0.00004 0.00003 -0.00064 D9 3.01593 0.00113 0.00000 0.00000 0.00000 3.01593 D10 -0.12257 0.00079 -0.00019 0.00042 0.00023 -0.12234 D11 0.00576 -0.00016 -0.00007 0.00014 0.00008 0.00584 D12 -3.13869 -0.00014 -0.00007 0.00013 0.00006 -3.13863 D13 -3.13905 0.00019 0.00013 -0.00029 -0.00016 -3.13921 D14 -0.00032 0.00021 0.00013 -0.00030 -0.00017 -0.00049 D15 -3.07533 0.00001 0.00036 0.00063 0.00099 -3.07434 D16 -0.99960 0.00001 0.00037 0.00063 0.00100 -0.99860 D17 1.13643 0.00000 0.00037 0.00056 0.00093 1.13736 D18 -0.00055 -0.00003 -0.00002 0.00004 0.00001 -0.00054 D19 3.13954 0.00001 -0.00001 -0.00005 -0.00005 3.13949 D20 -3.13820 -0.00005 -0.00002 0.00002 0.00000 -3.13820 D21 0.00189 -0.00001 0.00000 -0.00007 -0.00006 0.00183 D22 -0.00118 0.00003 0.00001 -0.00003 -0.00002 -0.00120 D23 3.14052 0.00005 0.00003 -0.00008 -0.00005 3.14047 D24 -3.14127 -0.00001 0.00000 0.00005 0.00005 -3.14123 D25 0.00043 0.00001 0.00001 0.00000 0.00001 0.00044 D26 -0.00144 0.00007 0.00003 -0.00006 -0.00003 -0.00146 D27 -3.14021 0.00005 0.00003 -0.00005 -0.00001 -3.14022 D28 3.14004 0.00004 0.00002 -0.00001 0.00001 3.14005 D29 0.00127 0.00002 0.00002 0.00000 0.00002 0.00129 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002072 0.001800 NO RMS Displacement 0.000446 0.001200 YES Predicted change in Energy=-2.469029D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.204491 -0.747534 -0.463650 2 6 0 0.251450 -0.237322 0.761080 3 8 0 1.580648 -0.424230 1.020800 4 6 0 2.133823 0.202003 2.166125 5 6 0 -1.541864 -0.612855 -0.818434 6 6 0 -2.442572 0.034864 0.034677 7 6 0 -1.983410 0.544057 1.246903 8 6 0 -0.641253 0.414959 1.619547 9 1 0 -0.308296 0.818689 2.569106 10 1 0 -2.670476 1.050713 1.919950 11 1 0 -3.486476 0.140366 -0.245950 12 1 0 -1.883729 -1.013018 -1.769481 13 1 0 0.508526 -1.244293 -1.114440 14 1 0 3.202713 -0.018894 2.142207 15 1 0 1.986171 1.289960 2.141937 16 1 0 1.705478 -0.197464 3.095402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402913 0.000000 3 O 2.344108 1.367171 0.000000 4 C 3.644866 2.389662 1.417723 0.000000 5 C 1.390171 2.419063 3.628835 4.804400 0.000000 6 C 2.422702 2.803480 4.167674 5.051178 1.399505 7 C 2.785454 2.416852 3.700164 4.232443 2.408117 8 C 2.425255 1.399770 2.449404 2.836396 2.794862 9 H 3.414885 2.167355 2.740475 2.550811 3.878973 10 H 3.872509 3.397008 4.588680 4.884895 3.397053 11 H 3.406933 3.889582 5.253492 6.116344 2.162544 12 H 2.143716 3.400653 4.487121 5.753781 1.086965 13 H 1.085674 2.144214 2.526103 3.936428 2.165740 14 H 4.350913 3.265758 2.013192 1.091739 5.623983 15 H 3.967300 2.692324 2.088023 1.098197 4.983125 16 H 4.076446 2.750426 2.090688 1.098457 5.102537 6 7 8 9 10 6 C 0.000000 7 C 1.392695 0.000000 8 C 2.429205 1.398897 0.000000 9 H 3.404827 2.151662 1.084214 0.000000 10 H 2.153635 1.087084 2.147596 2.460718 0.000000 11 H 1.086102 2.156568 3.413323 4.299476 2.487109 12 H 2.159942 3.396026 3.881801 4.965931 4.299984 13 H 3.415508 3.870902 3.398499 4.300186 4.957885 14 H 6.026094 5.292858 3.903521 3.634689 5.973927 15 H 5.062566 4.137032 2.818134 2.380997 4.668070 16 H 5.160265 4.192218 2.839077 2.316212 4.699851 11 12 13 14 15 11 H 0.000000 12 H 2.494041 0.000000 13 H 4.316434 2.491075 0.000000 14 H 7.104499 6.493187 4.400681 0.000000 15 H 6.080579 5.964816 4.382905 1.786916 0.000000 16 H 6.183458 6.100379 4.500146 1.783867 1.788942 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0329550 1.5597404 1.2007802 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1836083853 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.82D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000040 -0.000124 -0.000004 Rot= 1.000000 0.000020 0.000006 0.000020 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.771190686 A.U. after 6 cycles NFock= 6 Conv=0.73D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000168311 -0.000695568 0.000349873 2 6 0.000152408 0.000683776 -0.000292240 3 8 0.000193216 0.000658139 -0.000496990 4 6 -0.000178639 -0.000654058 0.000432882 5 6 -0.000004370 0.000000864 0.000001937 6 6 0.000003101 0.000000024 -0.000003225 7 6 0.000002847 0.000003687 0.000003494 8 6 -0.000003149 0.000001091 0.000001075 9 1 0.000004271 0.000000533 -0.000000622 10 1 0.000001368 0.000002961 0.000000161 11 1 -0.000000787 0.000002542 0.000001481 12 1 -0.000003219 0.000001057 0.000000824 13 1 -0.000002062 -0.000000523 0.000001728 14 1 0.000000725 -0.000002698 -0.000000838 15 1 0.000002836 -0.000000665 -0.000000505 16 1 -0.000000234 -0.000001163 0.000000963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000695568 RMS 0.000231637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001123733 RMS 0.000174643 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 49 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.40D-08 DEPred=-2.47D-08 R= 9.71D-01 Trust test= 9.71D-01 RLast= 1.76D-03 DXMaxT set to 3.65D-01 ITU= 0 1 0 Eigenvalues --- 0.00839 0.01704 0.02003 0.02076 0.02155 Eigenvalues --- 0.02265 0.02470 0.02710 0.02777 0.02874 Eigenvalues --- 0.09873 0.10231 0.12110 0.12406 0.14706 Eigenvalues --- 0.14820 0.15702 0.15973 0.18919 0.19703 Eigenvalues --- 0.20608 0.21021 0.22257 0.24400 0.27615 Eigenvalues --- 0.33295 0.33563 0.33947 0.34642 0.35172 Eigenvalues --- 0.35181 0.35298 0.35447 0.35736 0.37857 Eigenvalues --- 0.40607 0.42303 0.45792 0.47922 0.49418 Eigenvalues --- 0.516001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.77270388D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96966 0.03034 Iteration 1 RMS(Cart)= 0.00002735 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65112 0.00000 0.00000 0.00000 0.00000 2.65112 R2 2.62704 0.00000 0.00000 0.00000 0.00000 2.62705 R3 2.05163 0.00000 0.00000 0.00000 0.00000 2.05162 R4 2.58358 0.00000 0.00000 0.00000 0.00001 2.58358 R5 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R6 2.67911 0.00000 0.00000 -0.00001 -0.00001 2.67910 R7 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R8 2.07529 0.00000 0.00000 0.00000 0.00000 2.07529 R9 2.07578 0.00000 0.00000 0.00000 0.00001 2.07579 R10 2.64468 0.00000 0.00000 -0.00001 -0.00001 2.64467 R11 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R12 2.63181 0.00000 0.00000 0.00001 0.00001 2.63182 R13 2.05244 0.00000 0.00000 0.00000 0.00000 2.05244 R14 2.64353 0.00000 0.00000 -0.00001 -0.00001 2.64353 R15 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R16 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 A1 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A2 2.06720 0.00000 0.00000 -0.00001 -0.00001 2.06719 A3 2.12134 0.00000 0.00000 0.00001 0.00001 2.12135 A4 2.01761 0.00000 0.00000 0.00001 0.00001 2.01761 A5 2.09163 0.00000 0.00000 0.00001 0.00000 2.09164 A6 2.17394 0.00000 0.00000 -0.00001 -0.00001 2.17393 A7 2.06284 0.00000 0.00000 0.00000 0.00000 2.06284 A8 1.84933 0.00000 0.00000 0.00001 0.00001 1.84934 A9 1.94695 0.00000 0.00000 0.00001 0.00001 1.94696 A10 1.95050 0.00000 0.00000 0.00000 0.00000 1.95051 A11 1.90880 0.00000 0.00000 -0.00001 -0.00001 1.90879 A12 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A13 1.90337 0.00000 0.00000 -0.00001 -0.00001 1.90336 A14 2.10414 0.00000 0.00000 0.00000 -0.00001 2.10413 A15 2.08311 0.00000 0.00000 0.00001 0.00001 2.08312 A16 2.09592 0.00000 0.00000 0.00000 0.00000 2.09592 A17 2.08015 0.00000 0.00000 0.00001 0.00001 2.08016 A18 2.10138 0.00000 0.00000 0.00000 0.00000 2.10138 A19 2.10165 0.00000 0.00000 0.00000 0.00000 2.10164 A20 2.11116 0.00000 0.00000 0.00000 0.00000 2.11115 A21 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A22 2.07656 0.00000 0.00000 0.00001 0.00001 2.07657 A23 2.08463 0.00000 0.00000 0.00000 0.00000 2.08462 A24 2.11156 0.00000 0.00000 -0.00002 -0.00002 2.11155 A25 2.08699 0.00000 0.00000 0.00002 0.00002 2.08701 D1 3.13716 -0.00017 0.00000 -0.00002 -0.00003 3.13714 D2 -0.00758 0.00016 0.00000 0.00000 0.00000 -0.00758 D3 -0.00282 -0.00019 0.00000 -0.00003 -0.00004 -0.00286 D4 3.13562 0.00014 0.00000 -0.00001 -0.00001 3.13561 D5 0.00493 -0.00006 0.00000 0.00000 0.00000 0.00493 D6 -3.14057 -0.00004 0.00000 0.00000 0.00000 -3.14057 D7 -3.13833 -0.00004 0.00000 0.00001 0.00001 -3.13832 D8 -0.00064 -0.00002 0.00000 0.00001 0.00001 -0.00063 D9 3.01593 0.00112 0.00000 0.00000 0.00000 3.01593 D10 -0.12234 0.00078 -0.00001 -0.00002 -0.00003 -0.12237 D11 0.00584 -0.00016 0.00000 0.00000 0.00000 0.00584 D12 -3.13863 -0.00014 0.00000 0.00000 0.00000 -3.13863 D13 -3.13921 0.00020 0.00000 0.00002 0.00003 -3.13918 D14 -0.00049 0.00022 0.00001 0.00002 0.00003 -0.00046 D15 -3.07434 0.00000 -0.00003 -0.00001 -0.00004 -3.07438 D16 -0.99860 0.00000 -0.00003 -0.00001 -0.00004 -0.99864 D17 1.13736 0.00000 -0.00003 -0.00001 -0.00004 1.13732 D18 -0.00054 -0.00003 0.00000 0.00000 0.00000 -0.00053 D19 3.13949 0.00001 0.00000 0.00001 0.00001 3.13950 D20 -3.13820 -0.00005 0.00000 0.00001 0.00001 -3.13819 D21 0.00183 -0.00001 0.00000 0.00002 0.00002 0.00185 D22 -0.00120 0.00003 0.00000 -0.00001 -0.00001 -0.00121 D23 3.14047 0.00006 0.00000 0.00000 0.00000 3.14047 D24 -3.14123 -0.00001 0.00000 -0.00001 -0.00002 -3.14124 D25 0.00044 0.00001 0.00000 -0.00001 -0.00001 0.00044 D26 -0.00146 0.00007 0.00000 0.00000 0.00000 -0.00146 D27 -3.14022 0.00005 0.00000 0.00000 0.00000 -3.14022 D28 3.14005 0.00004 0.00000 0.00000 0.00000 3.14005 D29 0.00129 0.00002 0.00000 -0.00001 -0.00001 0.00129 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000099 0.001800 YES RMS Displacement 0.000027 0.001200 YES Predicted change in Energy=-1.030946D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4029 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3902 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0857 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3672 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3998 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4177 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0917 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0982 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0985 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3995 -DE/DX = 0.0 ! ! R11 R(5,12) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3927 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0861 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3989 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0871 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0842 -DE/DX = 0.0 ! ! A1 A(2,1,5) 120.0142 -DE/DX = 0.0 ! ! A2 A(2,1,13) 118.4417 -DE/DX = 0.0 ! ! A3 A(5,1,13) 121.5441 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.6003 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8416 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.5578 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.1921 -DE/DX = 0.0 ! ! A8 A(3,4,14) 105.9588 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.552 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.7557 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.366 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.0712 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.055 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.5583 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.3537 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0876 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.1841 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.4004 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.4155 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.9603 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0615 -DE/DX = 0.0 ! ! A22 A(8,7,10) 118.9781 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.4402 -DE/DX = 0.0 ! ! A24 A(2,8,9) 120.9837 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.5759 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 179.7462 -DE/DX = -0.0002 ! ! D2 D(5,1,2,8) -0.4344 -DE/DX = 0.0002 ! ! D3 D(13,1,2,3) -0.1616 -DE/DX = -0.0002 ! ! D4 D(13,1,2,8) 179.6578 -DE/DX = 0.0001 ! ! D5 D(2,1,5,6) 0.2823 -DE/DX = -0.0001 ! ! D6 D(2,1,5,12) -179.9414 -DE/DX = 0.0 ! ! D7 D(13,1,5,6) -179.8128 -DE/DX = 0.0 ! ! D8 D(13,1,5,12) -0.0366 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 172.8 -DE/DX = 0.0011 ! ! D10 D(8,2,3,4) -7.0098 -DE/DX = 0.0008 ! ! D11 D(1,2,8,7) 0.3344 -DE/DX = -0.0002 ! ! D12 D(1,2,8,9) -179.8303 -DE/DX = -0.0001 ! ! D13 D(3,2,8,7) -179.8634 -DE/DX = 0.0002 ! ! D14 D(3,2,8,9) -0.0281 -DE/DX = 0.0002 ! ! D15 D(2,3,4,14) -176.1469 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -57.2154 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 65.1662 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) -0.0307 -DE/DX = 0.0 ! ! D19 D(1,5,6,11) 179.8794 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) -179.8054 -DE/DX = -0.0001 ! ! D21 D(12,5,6,11) 0.1048 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.0688 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 179.9356 -DE/DX = 0.0001 ! ! D24 D(11,6,7,8) -179.979 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.0254 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) -0.0839 -DE/DX = 0.0001 ! ! D27 D(6,7,8,9) -179.9215 -DE/DX = 0.0 ! ! D28 D(10,7,8,2) 179.9118 -DE/DX = 0.0 ! ! D29 D(10,7,8,9) 0.0741 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01569044 RMS(Int)= 0.00480224 Iteration 2 RMS(Cart)= 0.00020716 RMS(Int)= 0.00479994 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00479994 Iteration 1 RMS(Cart)= 0.00640940 RMS(Int)= 0.00196093 Iteration 2 RMS(Cart)= 0.00261863 RMS(Int)= 0.00218499 Iteration 3 RMS(Cart)= 0.00106970 RMS(Int)= 0.00238501 Iteration 4 RMS(Cart)= 0.00043697 RMS(Int)= 0.00248011 Iteration 5 RMS(Cart)= 0.00017850 RMS(Int)= 0.00252087 Iteration 6 RMS(Cart)= 0.00007292 RMS(Int)= 0.00253783 Iteration 7 RMS(Cart)= 0.00002979 RMS(Int)= 0.00254480 Iteration 8 RMS(Cart)= 0.00001217 RMS(Int)= 0.00254766 Iteration 9 RMS(Cart)= 0.00000497 RMS(Int)= 0.00254883 Iteration 10 RMS(Cart)= 0.00000203 RMS(Int)= 0.00254930 Iteration 11 RMS(Cart)= 0.00000083 RMS(Int)= 0.00254950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.203973 -0.742645 -0.467998 2 6 0 0.258354 -0.209847 0.744703 3 8 0 1.588680 -0.392889 1.001400 4 6 0 2.130914 0.190441 2.174355 5 6 0 -1.545229 -0.623532 -0.813607 6 6 0 -2.444525 0.027184 0.038674 7 6 0 -1.980453 0.553160 1.241826 8 6 0 -0.634354 0.439718 1.605257 9 1 0 -0.298123 0.854145 2.549041 10 1 0 -2.666953 1.059815 1.915450 11 1 0 -3.491593 0.120057 -0.234563 12 1 0 -1.891475 -1.039146 -1.756420 13 1 0 0.507595 -1.243132 -1.117514 14 1 0 3.202284 -0.017466 2.145247 15 1 0 1.971215 1.276829 2.195601 16 1 0 1.703880 -0.252692 3.084328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402949 0.000000 3 O 2.344156 1.367175 0.000000 4 C 3.647517 2.389690 1.417785 0.000000 5 C 1.390180 2.419168 3.628889 4.806714 0.000000 6 C 2.422690 2.803607 4.167739 5.051973 1.399481 7 C 2.785407 2.416933 3.700206 4.231373 2.408075 8 C 2.425200 1.399791 2.449441 2.834205 2.794833 9 H 3.414840 2.167344 2.740495 2.545803 3.878944 10 H 3.872462 3.397074 4.588709 4.882865 3.397009 11 H 3.406933 3.889717 5.253560 6.117224 2.162533 12 H 2.143737 3.400753 4.487171 5.756952 1.086976 13 H 1.085673 2.144213 2.526154 3.940393 2.165722 14 H 4.354024 3.265771 2.013218 1.091745 5.626812 15 H 3.988042 2.692434 2.088159 1.098269 5.003207 16 H 4.061894 2.750496 2.090817 1.098533 5.088038 6 7 8 9 10 6 C 0.000000 7 C 1.392690 0.000000 8 C 2.429215 1.398904 0.000000 9 H 3.404827 2.151660 1.084219 0.000000 10 H 2.153622 1.087084 2.147603 2.460710 0.000000 11 H 1.086110 2.156582 3.413346 4.299487 2.487113 12 H 2.159927 3.396002 3.881786 4.965916 4.299957 13 H 3.415478 3.870856 3.398457 4.300160 4.957841 14 H 6.027114 5.291744 3.901334 3.629822 5.971707 15 H 5.070770 4.129051 2.799688 2.335268 4.651686 16 H 5.153989 4.197442 2.852091 2.349391 4.710959 11 12 13 14 15 11 H 0.000000 12 H 2.494028 0.000000 13 H 4.316409 2.491054 0.000000 14 H 7.105660 6.497170 4.405589 0.000000 15 H 6.089835 5.991876 4.412382 1.786972 0.000000 16 H 6.176319 6.080948 4.479681 1.783934 1.789061 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0355059 1.5597984 1.2002605 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1828197524 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.82D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.001036 0.012921 -0.008956 Rot= 0.999999 0.000382 -0.000677 -0.000991 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.771255714 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034404 0.000017371 -0.000049323 2 6 -0.000292315 -0.001352931 0.000815594 3 8 0.000169269 0.001060605 -0.000547650 4 6 -0.000034613 -0.000248743 0.000098640 5 6 0.000114891 0.000218666 -0.000109353 6 6 -0.000048550 -0.000043769 0.000069305 7 6 0.000014511 0.000103778 -0.000091270 8 6 0.000088082 0.000368857 -0.000137551 9 1 -0.000057535 -0.000041004 0.000001268 10 1 0.000004892 0.000001379 0.000003284 11 1 0.000000919 -0.000012393 0.000012046 12 1 -0.000000434 -0.000035392 0.000027650 13 1 -0.000012901 -0.000053546 0.000019329 14 1 -0.000003362 0.000048278 -0.000031749 15 1 0.000315328 -0.000064404 0.000040218 16 1 -0.000292589 0.000033248 -0.000120439 ------------------------------------------------------------------- Cartesian Forces: Max 0.001352931 RMS 0.000309430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000422698 RMS 0.000126631 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 50 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00839 0.01704 0.02003 0.02076 0.02155 Eigenvalues --- 0.02265 0.02469 0.02710 0.02777 0.02874 Eigenvalues --- 0.09873 0.10231 0.12109 0.12406 0.14705 Eigenvalues --- 0.14820 0.15702 0.15973 0.18919 0.19704 Eigenvalues --- 0.20608 0.21015 0.22257 0.24403 0.27614 Eigenvalues --- 0.33294 0.33563 0.33946 0.34642 0.35172 Eigenvalues --- 0.35181 0.35298 0.35447 0.35736 0.37857 Eigenvalues --- 0.40606 0.42303 0.45792 0.47922 0.49418 Eigenvalues --- 0.516041000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.13955770D-05 EMin= 8.39339312D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00917276 RMS(Int)= 0.00009135 Iteration 2 RMS(Cart)= 0.00010153 RMS(Int)= 0.00001011 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001011 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65119 -0.00001 0.00000 0.00016 0.00017 2.65135 R2 2.62706 -0.00005 0.00000 -0.00024 -0.00024 2.62682 R3 2.05163 0.00001 0.00000 0.00005 0.00005 2.05167 R4 2.58359 -0.00007 0.00000 -0.00026 -0.00026 2.58332 R5 2.64522 0.00005 0.00000 -0.00006 -0.00006 2.64516 R6 2.67923 -0.00011 0.00000 -0.00037 -0.00037 2.67886 R7 2.06310 -0.00001 0.00000 -0.00011 -0.00011 2.06299 R8 2.07543 -0.00011 0.00000 -0.00002 -0.00002 2.07541 R9 2.07593 0.00000 0.00000 -0.00028 -0.00028 2.07564 R10 2.64464 0.00003 0.00000 0.00024 0.00023 2.64487 R11 2.05409 -0.00001 0.00000 -0.00003 -0.00003 2.05406 R12 2.63180 -0.00002 0.00000 -0.00022 -0.00022 2.63158 R13 2.05245 -0.00001 0.00000 -0.00003 -0.00003 2.05242 R14 2.64355 0.00001 0.00000 0.00021 0.00021 2.64376 R15 2.05429 0.00000 0.00000 0.00001 0.00001 2.05430 R16 2.04888 -0.00003 0.00000 -0.00013 -0.00013 2.04875 A1 2.09474 -0.00001 0.00000 0.00007 0.00008 2.09482 A2 2.06715 0.00001 0.00000 0.00004 0.00003 2.06718 A3 2.12130 0.00000 0.00000 -0.00010 -0.00011 2.12119 A4 2.01763 -0.00018 0.00000 -0.00080 -0.00085 2.01678 A5 2.09148 0.00001 0.00000 -0.00001 -0.00004 2.09144 A6 2.17397 0.00017 0.00000 0.00106 0.00100 2.17497 A7 2.06280 0.00019 0.00000 0.00056 0.00056 2.06336 A8 1.84929 0.00001 0.00000 -0.00029 -0.00029 1.84899 A9 1.94699 0.00030 0.00000 0.00081 0.00081 1.94779 A10 1.95053 -0.00034 0.00000 -0.00089 -0.00089 1.94963 A11 1.90878 -0.00020 0.00000 -0.00112 -0.00112 1.90766 A12 1.90365 0.00021 0.00000 0.00136 0.00136 1.90501 A13 1.90337 0.00002 0.00000 0.00014 0.00014 1.90350 A14 2.10414 0.00002 0.00000 0.00006 0.00006 2.10421 A15 2.08312 -0.00002 0.00000 -0.00012 -0.00012 2.08300 A16 2.09592 0.00000 0.00000 0.00006 0.00006 2.09598 A17 2.08013 -0.00001 0.00000 -0.00019 -0.00019 2.07994 A18 2.10139 0.00000 0.00000 0.00007 0.00007 2.10146 A19 2.10167 0.00000 0.00000 0.00012 0.00012 2.10179 A20 2.11117 0.00001 0.00000 0.00024 0.00024 2.11141 A21 2.09545 0.00000 0.00000 0.00004 0.00004 2.09550 A22 2.07656 -0.00001 0.00000 -0.00028 -0.00028 2.07628 A23 2.08471 -0.00003 0.00000 -0.00015 -0.00014 2.08456 A24 2.11151 0.00006 0.00000 0.00078 0.00077 2.11228 A25 2.08697 -0.00003 0.00000 -0.00063 -0.00063 2.08634 D1 3.12770 0.00025 0.00000 0.01157 0.01156 3.13926 D2 0.00143 -0.00006 0.00000 -0.00526 -0.00526 -0.00383 D3 -0.01367 0.00023 0.00000 0.01226 0.01225 -0.00142 D4 -3.13994 -0.00008 0.00000 -0.00457 -0.00457 3.13868 D5 0.00145 -0.00001 0.00000 0.00106 0.00105 0.00251 D6 3.14016 0.00003 0.00000 0.00196 0.00196 -3.14107 D7 -3.14037 0.00001 0.00000 0.00034 0.00034 -3.14003 D8 -0.00166 0.00005 0.00000 0.00124 0.00124 -0.00042 D9 3.07876 0.00010 0.00000 0.00000 0.00000 3.07876 D10 -0.07898 0.00042 0.00000 0.01772 0.01772 -0.06126 D11 -0.00327 0.00008 0.00000 0.00620 0.00620 0.00294 D12 3.13648 0.00009 0.00000 0.00645 0.00645 -3.14025 D13 -3.12808 -0.00026 0.00000 -0.01221 -0.01222 -3.14030 D14 0.01167 -0.00025 0.00000 -0.01197 -0.01197 -0.00030 D15 -3.07438 -0.00022 0.00000 -0.03373 -0.03373 -3.10811 D16 -0.99866 -0.00029 0.00000 -0.03482 -0.03482 -1.03348 D17 1.13734 -0.00029 0.00000 -0.03470 -0.03470 1.10264 D18 -0.00245 0.00006 0.00000 0.00216 0.00216 -0.00029 D19 3.14002 0.00003 0.00000 0.00041 0.00041 3.14044 D20 -3.14114 0.00002 0.00000 0.00126 0.00125 -3.13988 D21 0.00134 -0.00001 0.00000 -0.00049 -0.00049 0.00084 D22 0.00058 -0.00004 0.00000 -0.00118 -0.00118 -0.00060 D23 -3.13960 -0.00004 0.00000 -0.00252 -0.00252 3.14107 D24 3.14129 -0.00001 0.00000 0.00057 0.00057 -3.14133 D25 0.00111 -0.00001 0.00000 -0.00077 -0.00077 0.00034 D26 0.00227 -0.00003 0.00000 -0.00300 -0.00300 -0.00073 D27 -3.13750 -0.00004 0.00000 -0.00324 -0.00325 -3.14075 D28 -3.14072 -0.00003 0.00000 -0.00168 -0.00168 3.14079 D29 0.00269 -0.00004 0.00000 -0.00192 -0.00193 0.00077 Item Value Threshold Converged? Maximum Force 0.000356 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.041399 0.001800 NO RMS Displacement 0.009179 0.001200 NO Predicted change in Energy=-2.581922D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.203910 -0.742175 -0.467656 2 6 0 0.257076 -0.214280 0.747799 3 8 0 1.590166 -0.385723 0.997321 4 6 0 2.132076 0.193070 2.172436 5 6 0 -1.544812 -0.622514 -0.813937 6 6 0 -2.445230 0.025054 0.039756 7 6 0 -1.981725 0.549458 1.243676 8 6 0 -0.635560 0.436514 1.607447 9 1 0 -0.300044 0.852657 2.550654 10 1 0 -2.668385 1.055728 1.917435 11 1 0 -3.492175 0.118038 -0.233845 12 1 0 -1.890144 -1.035957 -1.758022 13 1 0 0.508396 -1.239980 -1.118462 14 1 0 3.199666 -0.034281 2.153753 15 1 0 1.993122 1.282396 2.187704 16 1 0 1.687724 -0.238006 3.079722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403036 0.000000 3 O 2.343485 1.367035 0.000000 4 C 3.647136 2.389802 1.417591 0.000000 5 C 1.390053 2.419188 3.628334 4.806569 0.000000 6 C 2.422731 2.803758 4.167744 5.052552 1.399603 7 C 2.785247 2.416903 3.700495 4.232372 2.407941 8 C 2.425218 1.399759 2.449936 2.835187 2.794884 9 H 3.415103 2.167723 2.742139 2.548198 3.878924 10 H 3.872306 3.396953 4.589079 4.884018 3.396956 11 H 3.406952 3.889851 5.253545 6.117844 2.162671 12 H 2.143534 3.400712 4.486343 5.756497 1.086962 13 H 1.085697 2.144330 2.525177 3.939540 2.165563 14 H 4.353989 3.266182 2.012793 1.091689 5.627012 15 H 3.997096 2.706885 2.088542 1.098259 5.015527 16 H 4.051710 2.735906 2.089912 1.098382 5.075206 6 7 8 9 10 6 C 0.000000 7 C 1.392572 0.000000 8 C 2.429374 1.399017 0.000000 9 H 3.404608 2.151319 1.084152 0.000000 10 H 2.153547 1.087089 2.147533 2.459927 0.000000 11 H 1.086093 2.156536 3.413507 4.299163 2.487147 12 H 2.160063 3.395897 3.881821 4.965881 4.299976 13 H 3.415507 3.870722 3.398507 4.300596 4.957710 14 H 6.028047 5.292996 3.902442 3.632102 5.973105 15 H 5.088571 4.150639 2.821734 2.361148 4.674833 16 H 5.137305 4.178041 2.831999 2.328236 4.690452 11 12 13 14 15 11 H 0.000000 12 H 2.494258 0.000000 13 H 4.316402 2.490714 0.000000 14 H 7.106656 6.497038 4.405001 0.000000 15 H 6.108037 6.001939 4.415601 1.786208 0.000000 16 H 6.159371 6.069731 4.474318 1.784626 1.789018 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0358593 1.5596489 1.2001907 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1822752787 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.82D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.001112 0.002105 -0.000026 Rot= 1.000000 -0.000468 -0.000275 -0.000681 Ang= -0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.771281079 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000078169 -0.000366242 0.000175823 2 6 0.000073320 0.000322012 -0.000208707 3 8 0.000064470 0.000363926 -0.000195668 4 6 -0.000090333 -0.000365667 0.000163537 5 6 -0.000035924 0.000005678 0.000013220 6 6 0.000035550 -0.000023966 -0.000041858 7 6 0.000023684 0.000019755 0.000034208 8 6 -0.000030365 0.000009384 0.000005229 9 1 0.000050512 0.000000813 0.000004069 10 1 -0.000001044 0.000001968 -0.000003801 11 1 -0.000004524 -0.000001982 0.000004053 12 1 -0.000011674 0.000001853 -0.000000379 13 1 -0.000001165 0.000011528 0.000016814 14 1 0.000016489 0.000009829 0.000015832 15 1 -0.000001153 0.000013277 0.000007502 16 1 -0.000009674 -0.000002165 0.000010125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366242 RMS 0.000119004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000581913 RMS 0.000093007 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 50 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.54D-05 DEPred=-2.58D-05 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 6.80D-02 DXNew= 6.1328D-01 2.0413D-01 Trust test= 9.82D-01 RLast= 6.80D-02 DXMaxT set to 3.65D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00848 0.01708 0.02004 0.02075 0.02155 Eigenvalues --- 0.02265 0.02469 0.02709 0.02776 0.02871 Eigenvalues --- 0.09873 0.10227 0.12111 0.12413 0.14710 Eigenvalues --- 0.14832 0.15704 0.15973 0.18886 0.19702 Eigenvalues --- 0.20611 0.21007 0.22269 0.24402 0.27728 Eigenvalues --- 0.33320 0.33564 0.33947 0.34642 0.35172 Eigenvalues --- 0.35181 0.35298 0.35448 0.35754 0.37859 Eigenvalues --- 0.40607 0.42304 0.45795 0.47930 0.49429 Eigenvalues --- 0.516321000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.18428139D-07 EMin= 8.48122428D-03 Quartic linear search produced a step of -0.01198. Iteration 1 RMS(Cart)= 0.00035949 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65135 -0.00001 0.00000 -0.00005 -0.00005 2.65130 R2 2.62682 0.00001 0.00000 0.00005 0.00006 2.62688 R3 2.05167 -0.00002 0.00000 -0.00004 -0.00004 2.05163 R4 2.58332 -0.00003 0.00000 -0.00001 -0.00001 2.58331 R5 2.64516 -0.00002 0.00000 0.00002 0.00002 2.64518 R6 2.67886 0.00000 0.00000 0.00002 0.00002 2.67888 R7 2.06299 0.00001 0.00000 0.00003 0.00003 2.06302 R8 2.07541 0.00001 0.00000 0.00003 0.00003 2.07544 R9 2.07564 0.00001 0.00000 0.00003 0.00003 2.07567 R10 2.64487 -0.00003 0.00000 -0.00008 -0.00009 2.64478 R11 2.05406 0.00000 0.00000 0.00001 0.00001 2.05407 R12 2.63158 0.00004 0.00000 0.00009 0.00010 2.63168 R13 2.05242 0.00000 0.00000 0.00001 0.00001 2.05243 R14 2.64376 -0.00002 0.00000 -0.00007 -0.00008 2.64368 R15 2.05430 0.00000 0.00000 -0.00001 -0.00001 2.05430 R16 2.04875 0.00002 0.00000 0.00003 0.00003 2.04878 A1 2.09482 -0.00001 0.00000 -0.00007 -0.00007 2.09474 A2 2.06718 -0.00001 0.00000 -0.00003 -0.00003 2.06714 A3 2.12119 0.00002 0.00000 0.00010 0.00011 2.12130 A4 2.01678 0.00007 0.00001 0.00021 0.00022 2.01699 A5 2.09144 0.00003 0.00000 0.00010 0.00010 2.09154 A6 2.17497 -0.00010 -0.00001 -0.00030 -0.00032 2.17465 A7 2.06336 -0.00007 -0.00001 -0.00012 -0.00013 2.06323 A8 1.84899 0.00004 0.00000 0.00019 0.00019 1.84918 A9 1.94779 0.00001 -0.00001 0.00004 0.00003 1.94783 A10 1.94963 -0.00001 0.00001 -0.00008 -0.00007 1.94956 A11 1.90766 -0.00001 0.00001 -0.00007 -0.00006 1.90760 A12 1.90501 -0.00001 -0.00002 0.00001 0.00000 1.90501 A13 1.90350 -0.00001 0.00000 -0.00008 -0.00008 1.90342 A14 2.10421 -0.00001 0.00000 -0.00003 -0.00003 2.10418 A15 2.08300 0.00001 0.00000 0.00006 0.00006 2.08305 A16 2.09598 0.00000 0.00000 -0.00003 -0.00003 2.09596 A17 2.07994 0.00002 0.00000 0.00010 0.00010 2.08004 A18 2.10146 -0.00001 0.00000 -0.00004 -0.00004 2.10142 A19 2.10179 -0.00001 0.00000 -0.00006 -0.00006 2.10173 A20 2.11141 -0.00001 0.00000 -0.00008 -0.00008 2.11132 A21 2.09550 0.00000 0.00000 -0.00002 -0.00002 2.09548 A22 2.07628 0.00001 0.00000 0.00010 0.00010 2.07638 A23 2.08456 -0.00001 0.00000 -0.00002 -0.00001 2.08455 A24 2.11228 -0.00004 -0.00001 -0.00029 -0.00029 2.11198 A25 2.08634 0.00005 0.00001 0.00030 0.00031 2.08665 D1 3.13926 -0.00009 -0.00014 0.00000 -0.00014 3.13912 D2 -0.00383 0.00008 0.00006 -0.00016 -0.00010 -0.00393 D3 -0.00142 -0.00010 -0.00015 -0.00008 -0.00023 -0.00165 D4 3.13868 0.00007 0.00005 -0.00025 -0.00019 3.13849 D5 0.00251 -0.00003 -0.00001 0.00005 0.00004 0.00255 D6 -3.14107 -0.00002 -0.00002 0.00004 0.00002 -3.14106 D7 -3.14003 -0.00002 0.00000 0.00014 0.00014 -3.13990 D8 -0.00042 -0.00001 -0.00001 0.00013 0.00011 -0.00031 D9 3.07876 0.00058 0.00000 0.00000 0.00000 3.07876 D10 -0.06126 0.00040 -0.00021 0.00017 -0.00004 -0.06130 D11 0.00294 -0.00008 -0.00007 0.00014 0.00007 0.00300 D12 -3.14025 -0.00007 -0.00008 0.00013 0.00005 -3.14020 D13 -3.14030 0.00010 0.00015 -0.00003 0.00011 -3.14018 D14 -0.00030 0.00012 0.00014 -0.00004 0.00010 -0.00020 D15 -3.10811 0.00000 0.00040 -0.00006 0.00034 -3.10777 D16 -1.03348 0.00001 0.00042 -0.00001 0.00040 -1.03307 D17 1.10264 -0.00001 0.00042 -0.00015 0.00027 1.10291 D18 -0.00029 -0.00002 -0.00003 0.00007 0.00005 -0.00024 D19 3.14044 0.00001 0.00000 0.00010 0.00009 3.14053 D20 -3.13988 -0.00002 -0.00002 0.00009 0.00007 -3.13981 D21 0.00084 0.00000 0.00001 0.00011 0.00012 0.00096 D22 -0.00060 0.00001 0.00001 -0.00009 -0.00008 -0.00068 D23 3.14107 0.00003 0.00003 -0.00003 0.00000 3.14107 D24 -3.14133 -0.00001 -0.00001 -0.00012 -0.00012 -3.14145 D25 0.00034 0.00000 0.00001 -0.00005 -0.00004 0.00030 D26 -0.00073 0.00003 0.00004 -0.00001 0.00002 -0.00071 D27 -3.14075 0.00002 0.00004 0.00000 0.00004 -3.14071 D28 3.14079 0.00002 0.00002 -0.00008 -0.00006 3.14073 D29 0.00077 0.00001 0.00002 -0.00007 -0.00005 0.00072 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001428 0.001800 YES RMS Displacement 0.000360 0.001200 YES Predicted change in Energy=-6.344457D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.403 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3901 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0857 -DE/DX = 0.0 ! ! R4 R(2,3) 1.367 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3998 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4176 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0917 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0983 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0984 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3996 -DE/DX = 0.0 ! ! R11 R(5,12) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3926 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0861 -DE/DX = 0.0 ! ! R14 R(7,8) 1.399 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0871 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0842 -DE/DX = 0.0 ! ! A1 A(2,1,5) 120.0241 -DE/DX = 0.0 ! ! A2 A(2,1,13) 118.4405 -DE/DX = 0.0 ! ! A3 A(5,1,13) 121.5354 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.5528 -DE/DX = 0.0001 ! ! A5 A(1,2,8) 119.8306 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.6166 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 118.2217 -DE/DX = -0.0001 ! ! A8 A(3,4,14) 105.9394 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.6004 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.7058 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.3009 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.1489 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.0627 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.5621 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.3469 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0909 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.1715 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.4048 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.4237 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.9747 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0633 -DE/DX = 0.0 ! ! A22 A(8,7,10) 118.962 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.4367 -DE/DX = 0.0 ! ! A24 A(2,8,9) 121.0247 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.5386 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 179.8662 -DE/DX = -0.0001 ! ! D2 D(5,1,2,8) -0.2195 -DE/DX = 0.0001 ! ! D3 D(13,1,2,3) -0.0814 -DE/DX = -0.0001 ! ! D4 D(13,1,2,8) 179.8329 -DE/DX = 0.0001 ! ! D5 D(2,1,5,6) 0.1436 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) -179.9701 -DE/DX = 0.0 ! ! D7 D(13,1,5,6) -179.9105 -DE/DX = 0.0 ! ! D8 D(13,1,5,12) -0.0242 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 176.3999 -DE/DX = 0.0006 ! ! D10 D(8,2,3,4) -3.5097 -DE/DX = 0.0004 ! ! D11 D(1,2,8,7) 0.1682 -DE/DX = -0.0001 ! ! D12 D(1,2,8,9) -179.9232 -DE/DX = -0.0001 ! ! D13 D(3,2,8,7) -179.9258 -DE/DX = 0.0001 ! ! D14 D(3,2,8,9) -0.0171 -DE/DX = 0.0001 ! ! D15 D(2,3,4,14) -178.0816 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -59.2139 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 63.1767 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) -0.0166 -DE/DX = 0.0 ! ! D19 D(1,5,6,11) 179.9338 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) -179.902 -DE/DX = 0.0 ! ! D21 D(12,5,6,11) 0.0484 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.0346 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 179.9698 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) -179.985 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.0194 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) -0.0417 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) -179.9517 -DE/DX = 0.0 ! ! D28 D(10,7,8,2) 179.954 -DE/DX = 0.0 ! ! D29 D(10,7,8,9) 0.0439 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01568002 RMS(Int)= 0.00480220 Iteration 2 RMS(Cart)= 0.00020761 RMS(Int)= 0.00479989 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00479989 Iteration 1 RMS(Cart)= 0.00640650 RMS(Int)= 0.00196081 Iteration 2 RMS(Cart)= 0.00261761 RMS(Int)= 0.00218486 Iteration 3 RMS(Cart)= 0.00106929 RMS(Int)= 0.00238486 Iteration 4 RMS(Cart)= 0.00043679 RMS(Int)= 0.00247994 Iteration 5 RMS(Cart)= 0.00017842 RMS(Int)= 0.00252070 Iteration 6 RMS(Cart)= 0.00007288 RMS(Int)= 0.00253765 Iteration 7 RMS(Cart)= 0.00002977 RMS(Int)= 0.00254462 Iteration 8 RMS(Cart)= 0.00001216 RMS(Int)= 0.00254748 Iteration 9 RMS(Cart)= 0.00000497 RMS(Int)= 0.00254865 Iteration 10 RMS(Cart)= 0.00000203 RMS(Int)= 0.00254912 Iteration 11 RMS(Cart)= 0.00000083 RMS(Int)= 0.00254932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.202977 -0.736966 -0.471322 2 6 0 0.263585 -0.186369 0.731883 3 8 0 1.597642 -0.353634 0.979046 4 6 0 2.128966 0.180941 2.179759 5 6 0 -1.547527 -0.633110 -0.808593 6 6 0 -2.446837 0.017357 0.043957 7 6 0 -1.979075 0.558801 1.238699 8 6 0 -0.629286 0.461715 1.593382 9 1 0 -0.290621 0.888593 2.530674 10 1 0 -2.665472 1.065004 1.912772 11 1 0 -3.496739 0.097459 -0.222336 12 1 0 -1.896774 -1.062084 -1.744289 13 1 0 0.508273 -1.238291 -1.120546 14 1 0 3.199183 -0.033278 2.155707 15 1 0 1.977484 1.267085 2.240687 16 1 0 1.686417 -0.293224 3.066301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403047 0.000000 3 O 2.343659 1.367031 0.000000 4 C 3.648115 2.389750 1.417669 0.000000 5 C 1.390091 2.419250 3.628477 4.807237 0.000000 6 C 2.422689 2.803771 4.167713 5.052363 1.399537 7 C 2.785267 2.416954 3.700387 4.231356 2.407964 8 C 2.425197 1.399790 2.449777 2.833835 2.794869 9 H 3.414983 2.167565 2.741571 2.545253 3.878930 10 H 3.872323 3.397030 4.588956 4.882569 3.396942 11 H 3.406923 3.889875 5.253524 6.117645 2.162603 12 H 2.143617 3.400802 4.486580 5.757590 1.086978 13 H 1.085677 2.144273 2.525397 3.941177 2.165612 14 H 4.355589 3.266259 2.012981 1.091711 5.628333 15 H 4.015672 2.706744 2.088719 1.098347 5.033344 16 H 4.035034 2.735942 2.090015 1.098472 5.058530 6 7 8 9 10 6 C 0.000000 7 C 1.392613 0.000000 8 C 2.429334 1.398985 0.000000 9 H 3.404715 2.151474 1.084175 0.000000 10 H 2.153564 1.087086 2.147562 2.460252 0.000000 11 H 1.086105 2.156563 3.413474 4.299320 2.487134 12 H 2.159997 3.395919 3.881822 4.965902 4.299942 13 H 3.415464 3.870721 3.398451 4.300381 4.957706 14 H 6.028233 5.292053 3.901077 3.628936 5.971551 15 H 5.095297 4.142464 2.804081 2.317681 4.658906 16 H 5.129797 4.183529 2.846384 2.364798 4.702590 11 12 13 14 15 11 H 0.000000 12 H 2.494147 0.000000 13 H 4.316379 2.490854 0.000000 14 H 7.106867 6.499014 4.407594 0.000000 15 H 6.115687 6.026188 4.442227 1.786257 0.000000 16 H 6.150844 6.047494 4.450940 1.784717 1.789112 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0363127 1.5598350 1.2000994 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1857632344 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.82D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.001003 0.013200 -0.008455 Rot= 0.999999 0.000399 -0.000650 -0.000996 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.771287641 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103313 0.000366541 -0.000217836 2 6 -0.000402954 -0.001700818 0.000924334 3 8 0.000132273 0.000711541 -0.000302501 4 6 0.000020129 0.000094701 -0.000103195 5 6 0.000080175 0.000219933 -0.000119804 6 6 -0.000026955 -0.000058298 0.000046263 7 6 0.000030517 0.000116868 -0.000061775 8 6 0.000069377 0.000353614 -0.000158018 9 1 -0.000030712 -0.000039146 0.000008825 10 1 0.000002483 0.000002353 0.000000185 11 1 -0.000001193 -0.000014503 0.000014353 12 1 -0.000006583 -0.000034913 0.000029120 13 1 -0.000010246 -0.000053666 0.000027442 14 1 0.000004149 0.000053297 -0.000026645 15 1 0.000326110 -0.000065057 0.000055965 16 1 -0.000289882 0.000047553 -0.000116713 ------------------------------------------------------------------- Cartesian Forces: Max 0.001700818 RMS 0.000329520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000455622 RMS 0.000141572 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 51 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00848 0.01708 0.02004 0.02075 0.02155 Eigenvalues --- 0.02265 0.02469 0.02708 0.02776 0.02871 Eigenvalues --- 0.09873 0.10227 0.12111 0.12412 0.14708 Eigenvalues --- 0.14832 0.15704 0.15973 0.18886 0.19703 Eigenvalues --- 0.20611 0.21000 0.22269 0.24405 0.27727 Eigenvalues --- 0.33319 0.33564 0.33946 0.34642 0.35172 Eigenvalues --- 0.35181 0.35298 0.35448 0.35753 0.37859 Eigenvalues --- 0.40606 0.42304 0.45794 0.47930 0.49429 Eigenvalues --- 0.516361000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.13669138D-05 EMin= 8.48137190D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00915866 RMS(Int)= 0.00009141 Iteration 2 RMS(Cart)= 0.00010115 RMS(Int)= 0.00000984 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000984 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65137 -0.00002 0.00000 0.00004 0.00004 2.65141 R2 2.62689 -0.00003 0.00000 -0.00010 -0.00010 2.62679 R3 2.05163 0.00000 0.00000 0.00000 0.00000 2.05164 R4 2.58331 -0.00001 0.00000 -0.00007 -0.00007 2.58325 R5 2.64522 0.00002 0.00000 -0.00006 -0.00006 2.64516 R6 2.67901 -0.00008 0.00000 -0.00026 -0.00026 2.67875 R7 2.06304 -0.00001 0.00000 -0.00006 -0.00006 2.06298 R8 2.07558 -0.00011 0.00000 0.00001 0.00001 2.07559 R9 2.07581 0.00000 0.00000 -0.00026 -0.00026 2.07555 R10 2.64474 0.00002 0.00000 0.00009 0.00009 2.64483 R11 2.05409 -0.00001 0.00000 -0.00002 -0.00002 2.05407 R12 2.63166 0.00000 0.00000 -0.00005 -0.00006 2.63160 R13 2.05244 0.00000 0.00000 -0.00002 -0.00002 2.05242 R14 2.64370 -0.00001 0.00000 0.00007 0.00007 2.64377 R15 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R16 2.04879 -0.00002 0.00000 -0.00006 -0.00006 2.04873 A1 2.09484 -0.00001 0.00000 -0.00003 -0.00002 2.09483 A2 2.06710 0.00000 0.00000 0.00002 0.00001 2.06711 A3 2.12125 0.00001 0.00000 0.00001 0.00000 2.12125 A4 2.01700 -0.00010 0.00000 -0.00031 -0.00036 2.01665 A5 2.09136 0.00002 0.00000 0.00012 0.00009 2.09145 A6 2.17469 0.00009 0.00000 0.00045 0.00040 2.17509 A7 2.06320 0.00014 0.00000 0.00027 0.00027 2.06346 A8 1.84913 0.00001 0.00000 -0.00012 -0.00012 1.84902 A9 1.94785 0.00033 0.00000 0.00097 0.00097 1.94882 A10 1.94958 -0.00033 0.00000 -0.00093 -0.00093 1.94866 A11 1.90760 -0.00021 0.00000 -0.00127 -0.00127 1.90632 A12 1.90501 0.00021 0.00000 0.00133 0.00133 1.90634 A13 1.90343 0.00000 0.00000 0.00001 0.00001 1.90344 A14 2.10418 0.00001 0.00000 0.00000 0.00000 2.10418 A15 2.08305 0.00000 0.00000 -0.00003 -0.00003 2.08303 A16 2.09595 0.00000 0.00000 0.00002 0.00002 2.09597 A17 2.08000 0.00000 0.00000 -0.00003 -0.00003 2.07996 A18 2.10143 0.00000 0.00000 0.00000 0.00001 2.10143 A19 2.10176 0.00000 0.00000 0.00003 0.00003 2.10179 A20 2.11134 0.00000 0.00000 0.00008 0.00008 2.11142 A21 2.09547 0.00000 0.00000 0.00002 0.00002 2.09549 A22 2.07638 0.00000 0.00000 -0.00010 -0.00010 2.07627 A23 2.08464 -0.00002 0.00000 -0.00012 -0.00011 2.08452 A24 2.11194 0.00003 0.00000 0.00031 0.00031 2.11224 A25 2.08661 -0.00001 0.00000 -0.00019 -0.00019 2.08642 D1 3.12969 0.00033 0.00000 0.01146 0.01145 3.14114 D2 0.00508 -0.00014 0.00000 -0.00530 -0.00530 -0.00022 D3 -0.01246 0.00033 0.00000 0.01209 0.01209 -0.00037 D4 -3.13706 -0.00015 0.00000 -0.00467 -0.00467 3.14145 D5 -0.00093 0.00002 0.00000 0.00110 0.00110 0.00017 D6 3.13968 0.00005 0.00000 0.00199 0.00199 -3.14151 D7 3.14124 0.00002 0.00000 0.00044 0.00044 -3.14151 D8 -0.00134 0.00006 0.00000 0.00134 0.00134 0.00000 D9 3.14159 -0.00046 0.00000 0.00000 0.00000 3.14159 D10 -0.01791 0.00004 0.00000 0.01766 0.01766 -0.00025 D11 -0.00610 0.00016 0.00000 0.00618 0.00618 0.00008 D12 3.13491 0.00016 0.00000 0.00653 0.00653 3.14144 D13 -3.12907 -0.00036 0.00000 -0.01218 -0.01218 -3.14125 D14 0.01194 -0.00036 0.00000 -0.01183 -0.01184 0.00010 D15 -3.10777 -0.00023 0.00000 -0.03363 -0.03363 -3.14140 D16 -1.03309 -0.00030 0.00000 -0.03471 -0.03471 -1.06780 D17 1.10293 -0.00030 0.00000 -0.03466 -0.03466 1.06826 D18 -0.00216 0.00008 0.00000 0.00218 0.00218 0.00002 D19 3.14105 0.00002 0.00000 0.00051 0.00051 3.14156 D20 3.14043 0.00005 0.00000 0.00127 0.00127 -3.14149 D21 0.00045 -0.00001 0.00000 -0.00039 -0.00039 0.00006 D22 0.00110 -0.00006 0.00000 -0.00126 -0.00126 -0.00015 D23 -3.13900 -0.00007 0.00000 -0.00252 -0.00252 -3.14153 D24 3.14108 0.00000 0.00000 0.00041 0.00041 3.14149 D25 0.00097 -0.00002 0.00000 -0.00086 -0.00086 0.00011 D26 0.00303 -0.00006 0.00000 -0.00292 -0.00292 0.00010 D27 -3.13799 -0.00006 0.00000 -0.00326 -0.00326 -3.14126 D28 -3.14004 -0.00005 0.00000 -0.00167 -0.00167 3.14148 D29 0.00213 -0.00005 0.00000 -0.00201 -0.00201 0.00012 Item Value Threshold Converged? Maximum Force 0.000357 0.000450 YES RMS Force 0.000123 0.000300 YES Maximum Displacement 0.041196 0.001800 NO RMS Displacement 0.009162 0.001200 NO Predicted change in Energy=-2.580304D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.202895 -0.736595 -0.471199 2 6 0 0.262344 -0.190891 0.734770 3 8 0 1.599005 -0.346346 0.975283 4 6 0 2.129903 0.183687 2.178034 5 6 0 -1.547198 -0.632173 -0.809059 6 6 0 -2.447399 0.015164 0.045008 7 6 0 -1.980175 0.555150 1.240584 8 6 0 -0.630363 0.458456 1.595440 9 1 0 -0.291837 0.886930 2.532014 10 1 0 -2.666760 1.060973 1.914751 11 1 0 -3.497226 0.095306 -0.221534 12 1 0 -1.895742 -1.058965 -1.746005 13 1 0 0.509090 -1.235157 -1.121747 14 1 0 3.196140 -0.050211 2.163834 15 1 0 1.999284 1.272834 2.233497 16 1 0 1.670071 -0.278161 3.062109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403068 0.000000 3 O 2.343383 1.366994 0.000000 4 C 3.647917 2.389790 1.417532 0.000000 5 C 1.390038 2.419211 3.628245 4.807227 0.000000 6 C 2.422686 2.803737 4.167671 5.052712 1.399585 7 C 2.785234 2.416881 3.700487 4.231966 2.407954 8 C 2.425256 1.399761 2.449975 2.834429 2.794937 9 H 3.415118 2.167695 2.742201 2.546504 3.878966 10 H 3.872291 3.396936 4.589106 4.883332 3.396955 11 H 3.406906 3.889832 5.253474 6.118032 2.162642 12 H 2.143545 3.400755 4.486256 5.757438 1.086969 13 H 1.085679 2.144301 2.524962 3.940648 2.165568 14 H 4.355222 3.266369 2.012756 1.091682 5.628146 15 H 4.025267 2.721330 2.089275 1.098353 5.046160 16 H 4.025224 2.721363 2.089148 1.098334 5.045997 6 7 8 9 10 6 C 0.000000 7 C 1.392582 0.000000 8 C 2.429396 1.399022 0.000000 9 H 3.404647 2.151361 1.084141 0.000000 10 H 2.153550 1.087087 2.147534 2.459992 0.000000 11 H 1.086095 2.156546 3.413528 4.299210 2.487147 12 H 2.160048 3.395911 3.881881 4.965931 4.299970 13 H 3.415471 3.870690 3.398496 4.300547 4.957676 14 H 6.028534 5.292738 3.901786 3.630396 5.972467 15 H 5.113141 4.163777 2.825840 2.342492 4.681714 16 H 5.112973 4.163731 2.825902 2.342546 4.681647 11 12 13 14 15 11 H 0.000000 12 H 2.494214 0.000000 13 H 4.316373 2.490775 0.000000 14 H 7.107200 6.498591 4.406741 0.000000 15 H 6.133952 6.036966 4.446162 1.785431 0.000000 16 H 6.133738 6.036774 4.446163 1.785426 1.789012 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0366207 1.5597324 1.2000496 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1854554941 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.82D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.001047 0.002071 -0.000034 Rot= 1.000000 -0.000462 -0.000261 -0.000683 Ang= -0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.771313313 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002535 -0.000013936 0.000009155 2 6 0.000000800 -0.000014029 -0.000043773 3 8 -0.000021099 0.000032657 0.000010602 4 6 -0.000005783 -0.000026675 -0.000020883 5 6 -0.000012026 -0.000002605 0.000008072 6 6 0.000012937 -0.000006011 -0.000011621 7 6 0.000013232 0.000008051 0.000017903 8 6 -0.000019087 0.000004923 0.000000890 9 1 0.000027541 0.000007057 0.000001381 10 1 -0.000000848 0.000004043 -0.000004033 11 1 -0.000003545 0.000000215 0.000005945 12 1 -0.000006987 0.000001987 0.000004414 13 1 0.000001934 -0.000002501 0.000008282 14 1 0.000012984 0.000002884 0.000010734 15 1 0.000000226 0.000003701 -0.000002208 16 1 -0.000002814 0.000000240 0.000005141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043773 RMS 0.000012987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052485 RMS 0.000012224 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 51 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.57D-05 DEPred=-2.58D-05 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 6.78D-02 DXNew= 6.1328D-01 2.0348D-01 Trust test= 9.95D-01 RLast= 6.78D-02 DXMaxT set to 3.65D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00850 0.01709 0.02007 0.02076 0.02155 Eigenvalues --- 0.02267 0.02469 0.02704 0.02775 0.02868 Eigenvalues --- 0.09873 0.10226 0.12112 0.12415 0.14712 Eigenvalues --- 0.14835 0.15704 0.15973 0.18876 0.19704 Eigenvalues --- 0.20614 0.21000 0.22273 0.24401 0.27758 Eigenvalues --- 0.33327 0.33564 0.33947 0.34642 0.35172 Eigenvalues --- 0.35181 0.35299 0.35448 0.35760 0.37860 Eigenvalues --- 0.40608 0.42305 0.45796 0.47931 0.49430 Eigenvalues --- 0.516461000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.68605502D-08 EMin= 8.50330849D-03 Quartic linear search produced a step of 0.00067. Iteration 1 RMS(Cart)= 0.00017677 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65141 -0.00002 0.00000 -0.00005 -0.00005 2.65136 R2 2.62679 0.00001 0.00000 0.00003 0.00003 2.62682 R3 2.05164 0.00000 0.00000 0.00000 0.00000 2.05163 R4 2.58325 -0.00002 0.00000 -0.00003 -0.00003 2.58322 R5 2.64516 -0.00001 0.00000 0.00002 0.00002 2.64518 R6 2.67875 0.00000 0.00000 0.00000 0.00000 2.67875 R7 2.06298 0.00001 0.00000 0.00002 0.00002 2.06300 R8 2.07559 0.00000 0.00000 0.00001 0.00001 2.07560 R9 2.07555 0.00001 0.00000 0.00002 0.00002 2.07557 R10 2.64483 0.00000 0.00000 -0.00002 -0.00002 2.64481 R11 2.05407 0.00000 0.00000 -0.00001 -0.00001 2.05407 R12 2.63160 0.00001 0.00000 0.00003 0.00003 2.63163 R13 2.05242 0.00000 0.00000 0.00001 0.00001 2.05243 R14 2.64377 -0.00002 0.00000 -0.00005 -0.00005 2.64372 R15 2.05430 0.00000 0.00000 0.00000 0.00000 2.05429 R16 2.04873 0.00001 0.00000 0.00002 0.00002 2.04875 A1 2.09483 -0.00001 0.00000 -0.00007 -0.00007 2.09476 A2 2.06711 0.00000 0.00000 -0.00001 -0.00001 2.06709 A3 2.12125 0.00002 0.00000 0.00008 0.00008 2.12133 A4 2.01665 0.00003 0.00000 0.00011 0.00011 2.01676 A5 2.09145 0.00002 0.00000 0.00007 0.00007 2.09152 A6 2.17509 -0.00005 0.00000 -0.00018 -0.00018 2.17491 A7 2.06346 -0.00003 0.00000 -0.00002 -0.00002 2.06344 A8 1.84902 0.00003 0.00000 0.00013 0.00013 1.84914 A9 1.94882 0.00000 0.00000 -0.00002 -0.00002 1.94880 A10 1.94866 -0.00001 0.00000 -0.00002 -0.00002 1.94864 A11 1.90632 -0.00001 0.00000 -0.00002 -0.00002 1.90630 A12 1.90634 -0.00001 0.00000 -0.00002 -0.00002 1.90632 A13 1.90344 0.00000 0.00000 -0.00004 -0.00004 1.90340 A14 2.10418 0.00000 0.00000 0.00000 0.00000 2.10419 A15 2.08303 0.00001 0.00000 0.00002 0.00002 2.08305 A16 2.09597 0.00000 0.00000 -0.00003 -0.00003 2.09595 A17 2.07996 0.00001 0.00000 0.00005 0.00005 2.08001 A18 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A19 2.10179 -0.00001 0.00000 -0.00004 -0.00004 2.10174 A20 2.11142 -0.00001 0.00000 -0.00006 -0.00006 2.11136 A21 2.09549 0.00000 0.00000 -0.00002 -0.00002 2.09547 A22 2.07627 0.00001 0.00000 0.00008 0.00008 2.07635 A23 2.08452 0.00000 0.00000 0.00000 0.00000 2.08452 A24 2.11224 -0.00002 0.00000 -0.00015 -0.00015 2.11210 A25 2.08642 0.00002 0.00000 0.00015 0.00015 2.08657 D1 3.14114 0.00000 0.00001 -0.00004 -0.00003 3.14111 D2 -0.00022 0.00000 0.00000 -0.00011 -0.00011 -0.00033 D3 -0.00037 0.00000 0.00001 0.00000 0.00001 -0.00036 D4 3.14145 0.00000 0.00000 -0.00007 -0.00007 3.14138 D5 0.00017 0.00000 0.00000 0.00003 0.00003 0.00020 D6 -3.14151 0.00000 0.00000 -0.00001 -0.00001 -3.14153 D7 -3.14151 0.00000 0.00000 -0.00001 -0.00001 -3.14151 D8 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00006 D9 3.14159 0.00003 0.00000 0.00000 0.00000 3.14159 D10 -0.00025 0.00002 0.00001 0.00007 0.00009 -0.00016 D11 0.00008 0.00000 0.00000 0.00011 0.00012 0.00020 D12 3.14144 0.00000 0.00000 0.00016 0.00016 -3.14158 D13 -3.14125 0.00001 -0.00001 0.00003 0.00003 -3.14123 D14 0.00010 0.00001 -0.00001 0.00008 0.00007 0.00018 D15 -3.14140 0.00000 -0.00002 -0.00004 -0.00006 -3.14145 D16 -1.06780 0.00001 -0.00002 0.00001 -0.00002 -1.06782 D17 1.06826 -0.00001 -0.00002 -0.00007 -0.00010 1.06817 D18 0.00002 0.00000 0.00000 0.00004 0.00004 0.00006 D19 3.14156 0.00000 0.00000 0.00004 0.00004 -3.14159 D20 -3.14149 0.00000 0.00000 0.00008 0.00008 -3.14140 D21 0.00006 0.00000 0.00000 0.00008 0.00008 0.00014 D22 -0.00015 0.00000 0.00000 -0.00003 -0.00003 -0.00019 D23 -3.14153 0.00000 0.00000 -0.00006 -0.00007 -3.14159 D24 3.14149 0.00000 0.00000 -0.00003 -0.00003 3.14146 D25 0.00011 0.00000 0.00000 -0.00006 -0.00006 0.00005 D26 0.00010 0.00000 0.00000 -0.00004 -0.00004 0.00006 D27 -3.14126 0.00000 0.00000 -0.00008 -0.00009 -3.14135 D28 3.14148 0.00000 0.00000 -0.00001 -0.00001 3.14147 D29 0.00012 0.00000 0.00000 -0.00006 -0.00006 0.00006 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000725 0.001800 YES RMS Displacement 0.000177 0.001200 YES Predicted change in Energy=-1.845488D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4031 -DE/DX = 0.0 ! ! R2 R(1,5) 1.39 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0857 -DE/DX = 0.0 ! ! R4 R(2,3) 1.367 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3998 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4175 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0917 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0984 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0983 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3996 -DE/DX = 0.0 ! ! R11 R(5,12) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3926 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0861 -DE/DX = 0.0 ! ! R14 R(7,8) 1.399 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0871 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0841 -DE/DX = 0.0 ! ! A1 A(2,1,5) 120.0247 -DE/DX = 0.0 ! ! A2 A(2,1,13) 118.4365 -DE/DX = 0.0 ! ! A3 A(5,1,13) 121.5387 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.5454 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8313 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.6232 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 118.2276 -DE/DX = 0.0 ! ! A8 A(3,4,14) 105.9408 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.6592 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.6499 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.2243 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.2252 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.0589 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.5609 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.3486 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0905 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.1731 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.4033 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.4235 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.9754 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0628 -DE/DX = 0.0 ! ! A22 A(8,7,10) 118.9618 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.4345 -DE/DX = 0.0 ! ! A24 A(2,8,9) 121.0227 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.5428 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 179.9741 -DE/DX = 0.0 ! ! D2 D(5,1,2,8) -0.0125 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) -0.0214 -DE/DX = 0.0 ! ! D4 D(13,1,2,8) 179.992 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 0.0097 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) -179.9955 -DE/DX = 0.0 ! ! D7 D(13,1,5,6) -179.995 -DE/DX = 0.0 ! ! D8 D(13,1,5,12) -0.0002 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D10 D(8,2,3,4) -0.0142 -DE/DX = 0.0 ! ! D11 D(1,2,8,7) 0.0048 -DE/DX = 0.0 ! ! D12 D(1,2,8,9) -180.0087 -DE/DX = 0.0 ! ! D13 D(3,2,8,7) -179.9805 -DE/DX = 0.0 ! ! D14 D(3,2,8,9) 0.006 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -179.9888 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -61.1807 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 61.207 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) 0.0009 -DE/DX = 0.0 ! ! D19 D(1,5,6,11) -180.0018 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) -179.9939 -DE/DX = 0.0 ! ! D21 D(12,5,6,11) 0.0034 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.0087 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) -179.9962 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) 179.994 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.0065 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) 0.0059 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) -179.9808 -DE/DX = 0.0 ! ! D28 D(10,7,8,2) 179.9935 -DE/DX = 0.0 ! ! D29 D(10,7,8,9) 0.0068 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01567617 RMS(Int)= 0.00480215 Iteration 2 RMS(Cart)= 0.00020778 RMS(Int)= 0.00479984 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00479984 Iteration 1 RMS(Cart)= 0.00640656 RMS(Int)= 0.00196079 Iteration 2 RMS(Cart)= 0.00261788 RMS(Int)= 0.00218482 Iteration 3 RMS(Cart)= 0.00106943 RMS(Int)= 0.00238482 Iteration 4 RMS(Cart)= 0.00043685 RMS(Int)= 0.00247990 Iteration 5 RMS(Cart)= 0.00017844 RMS(Int)= 0.00252065 Iteration 6 RMS(Cart)= 0.00007289 RMS(Int)= 0.00253760 Iteration 7 RMS(Cart)= 0.00002977 RMS(Int)= 0.00254457 Iteration 8 RMS(Cart)= 0.00001216 RMS(Int)= 0.00254743 Iteration 9 RMS(Cart)= 0.00000497 RMS(Int)= 0.00254860 Iteration 10 RMS(Cart)= 0.00000203 RMS(Int)= 0.00254907 Iteration 11 RMS(Cart)= 0.00000083 RMS(Int)= 0.00254927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.201532 -0.730919 -0.473899 2 6 0 0.268307 -0.162432 0.719711 3 8 0 1.605838 -0.313345 0.958195 4 6 0 2.127048 0.170994 2.184302 5 6 0 -1.549142 -0.642605 -0.803168 6 6 0 -2.448862 0.007435 0.049295 7 6 0 -1.978248 0.564538 1.235657 8 6 0 -0.625141 0.484040 1.581829 9 1 0 -0.284280 0.923479 2.512478 10 1 0 -2.664958 1.070208 1.909811 11 1 0 -3.501360 0.074513 -0.210270 12 1 0 -1.900825 -1.084987 -1.731681 13 1 0 0.509835 -1.232957 -1.122445 14 1 0 3.195868 -0.050432 2.164170 15 1 0 1.984211 1.255395 2.285395 16 1 0 1.669483 -0.332926 3.046401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403079 0.000000 3 O 2.343468 1.366981 0.000000 4 C 3.647158 2.389794 1.417598 0.000000 5 C 1.390061 2.419266 3.628320 4.806381 0.000000 6 C 2.422683 2.803805 4.167684 5.052125 1.399551 7 C 2.785231 2.416961 3.700451 4.231815 2.407931 8 C 2.425198 1.399794 2.449900 2.834698 2.794874 9 H 3.415014 2.167618 2.741911 2.547241 3.878918 10 H 3.872285 3.397025 4.589061 4.883364 3.396914 11 H 3.406918 3.889910 5.253495 6.117374 2.162624 12 H 2.143590 3.400818 4.486373 5.756403 1.086977 13 H 1.085678 2.144271 2.525069 3.939675 2.165603 14 H 4.354859 3.266439 2.012883 1.091702 5.627690 15 H 4.041858 2.721383 2.089396 1.098430 5.062234 16 H 4.006446 2.721369 2.089268 1.098415 5.027388 6 7 8 9 10 6 C 0.000000 7 C 1.392586 0.000000 8 C 2.429357 1.399005 0.000000 9 H 3.404677 2.151427 1.084158 0.000000 10 H 2.153533 1.087085 2.147561 2.460155 0.000000 11 H 1.086105 2.156548 3.413498 4.299267 2.487111 12 H 2.160001 3.395883 3.881825 4.965887 4.299910 13 H 3.415470 3.870684 3.398433 4.300407 4.957666 14 H 6.028187 5.292618 3.901909 3.630600 5.972421 15 H 5.119540 4.156960 2.810464 2.303863 4.667990 16 H 5.104828 4.170154 2.842130 2.383447 4.695530 11 12 13 14 15 11 H 0.000000 12 H 2.494162 0.000000 13 H 4.316390 2.490852 0.000000 14 H 7.106789 6.498019 4.406244 0.000000 15 H 6.141198 6.058696 4.469794 1.785495 0.000000 16 H 6.124503 6.011886 4.419742 1.785493 1.789119 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0353945 1.5598125 1.2002752 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1862300121 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.82D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000844 0.013615 -0.007832 Rot= 0.999999 0.000394 -0.000623 -0.001026 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.771261752 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000160288 0.000711050 -0.000385354 2 6 -0.000505296 -0.002031291 0.001065185 3 8 0.000106701 0.000327686 -0.000143616 4 6 0.000065510 0.000470876 -0.000227342 5 6 0.000047576 0.000220051 -0.000135046 6 6 -0.000016228 -0.000070129 0.000029033 7 6 0.000042489 0.000128545 -0.000038850 8 6 0.000069920 0.000338374 -0.000185114 9 1 -0.000007428 -0.000036903 0.000021590 10 1 0.000002202 0.000002631 0.000001351 11 1 -0.000000625 -0.000015523 0.000013813 12 1 -0.000009863 -0.000037149 0.000029372 13 1 -0.000011698 -0.000053216 0.000029999 14 1 0.000010413 0.000055456 -0.000022695 15 1 0.000326742 -0.000071134 0.000066523 16 1 -0.000280702 0.000060678 -0.000118850 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031291 RMS 0.000384233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000998255 RMS 0.000196654 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 52 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00850 0.01709 0.02007 0.02076 0.02155 Eigenvalues --- 0.02267 0.02469 0.02704 0.02775 0.02869 Eigenvalues --- 0.09873 0.10225 0.12111 0.12415 0.14711 Eigenvalues --- 0.14835 0.15704 0.15973 0.18876 0.19704 Eigenvalues --- 0.20614 0.20993 0.22272 0.24403 0.27756 Eigenvalues --- 0.33326 0.33563 0.33946 0.34642 0.35172 Eigenvalues --- 0.35181 0.35299 0.35448 0.35759 0.37860 Eigenvalues --- 0.40606 0.42305 0.45795 0.47931 0.49429 Eigenvalues --- 0.516501000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.10512678D-05 EMin= 8.50338349D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00901089 RMS(Int)= 0.00008858 Iteration 2 RMS(Cart)= 0.00009817 RMS(Int)= 0.00000990 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000990 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65143 -0.00002 0.00000 -0.00009 -0.00008 2.65135 R2 2.62684 -0.00001 0.00000 0.00001 0.00001 2.62685 R3 2.05163 0.00000 0.00000 0.00000 0.00000 2.05163 R4 2.58322 0.00005 0.00000 0.00010 0.00010 2.58332 R5 2.64523 -0.00001 0.00000 -0.00007 -0.00006 2.64517 R6 2.67887 -0.00003 0.00000 -0.00008 -0.00008 2.67879 R7 2.06302 0.00000 0.00000 -0.00001 -0.00001 2.06301 R8 2.07573 -0.00011 0.00000 0.00000 0.00000 2.07573 R9 2.07570 0.00000 0.00000 -0.00028 -0.00028 2.07543 R10 2.64477 0.00001 0.00000 0.00002 0.00002 2.64478 R11 2.05409 -0.00001 0.00000 -0.00001 -0.00001 2.05407 R12 2.63161 0.00002 0.00000 0.00005 0.00005 2.63165 R13 2.05244 0.00000 0.00000 -0.00001 -0.00001 2.05243 R14 2.64374 -0.00002 0.00000 -0.00003 -0.00003 2.64371 R15 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R16 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 A1 2.09486 -0.00001 0.00000 -0.00009 -0.00008 2.09478 A2 2.06705 0.00000 0.00000 0.00007 0.00006 2.06711 A3 2.12128 0.00001 0.00000 0.00003 0.00002 2.12130 A4 2.01677 -0.00001 0.00000 0.00014 0.00009 2.01685 A5 2.09131 0.00003 0.00000 0.00020 0.00017 2.09148 A6 2.17494 -0.00001 0.00000 -0.00004 -0.00009 2.17485 A7 2.06340 0.00006 0.00000 -0.00002 -0.00002 2.06339 A8 1.84909 0.00001 0.00000 -0.00002 -0.00002 1.84907 A9 1.94883 0.00034 0.00000 0.00102 0.00102 1.94984 A10 1.94866 -0.00033 0.00000 -0.00094 -0.00094 1.94771 A11 1.90630 -0.00021 0.00000 -0.00133 -0.00133 1.90497 A12 1.90632 0.00020 0.00000 0.00130 0.00130 1.90761 A13 1.90340 0.00000 0.00000 -0.00002 -0.00002 1.90338 A14 2.10419 -0.00001 0.00000 -0.00001 -0.00001 2.10418 A15 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A16 2.09594 0.00000 0.00000 0.00001 0.00001 2.09595 A17 2.07997 0.00001 0.00000 0.00005 0.00004 2.08001 A18 2.10144 0.00000 0.00000 -0.00003 -0.00003 2.10142 A19 2.10177 0.00000 0.00000 -0.00002 -0.00002 2.10176 A20 2.11138 -0.00001 0.00000 -0.00003 -0.00003 2.11135 A21 2.09546 0.00000 0.00000 0.00002 0.00002 2.09548 A22 2.07635 0.00000 0.00000 0.00001 0.00001 2.07636 A23 2.08462 -0.00001 0.00000 -0.00006 -0.00005 2.08456 A24 2.11204 0.00001 0.00000 0.00003 0.00002 2.11206 A25 2.08653 0.00000 0.00000 0.00004 0.00003 2.08656 D1 3.13168 0.00042 0.00000 0.01152 0.01152 -3.13998 D2 0.00868 -0.00022 0.00000 -0.00531 -0.00531 0.00338 D3 -0.01117 0.00042 0.00000 0.01218 0.01218 0.00101 D4 -3.13417 -0.00021 0.00000 -0.00465 -0.00465 -3.13882 D5 -0.00327 0.00005 0.00000 0.00111 0.00111 -0.00216 D6 3.13921 0.00007 0.00000 0.00200 0.00200 3.14121 D7 3.13962 0.00004 0.00000 0.00043 0.00043 3.14005 D8 -0.00108 0.00007 0.00000 0.00132 0.00132 0.00024 D9 -3.07876 -0.00100 0.00000 0.00000 0.00000 -3.07876 D10 0.04323 -0.00033 0.00000 0.01774 0.01774 0.06097 D11 -0.00890 0.00024 0.00000 0.00617 0.00617 -0.00273 D12 3.13353 0.00023 0.00000 0.00659 0.00659 3.14011 D13 -3.13011 -0.00046 0.00000 -0.01228 -0.01228 3.14080 D14 0.01232 -0.00046 0.00000 -0.01186 -0.01186 0.00046 D15 -3.14145 -0.00022 0.00000 -0.03329 -0.03329 3.10844 D16 -1.06784 -0.00029 0.00000 -0.03435 -0.03435 -1.10219 D17 1.06819 -0.00029 0.00000 -0.03433 -0.03433 1.03386 D18 -0.00186 0.00010 0.00000 0.00216 0.00216 0.00030 D19 -3.14107 0.00002 0.00000 0.00051 0.00051 -3.14055 D20 3.13884 0.00007 0.00000 0.00126 0.00126 3.14010 D21 -0.00037 -0.00001 0.00000 -0.00039 -0.00039 -0.00075 D22 0.00160 -0.00008 0.00000 -0.00125 -0.00125 0.00034 D23 -3.13848 -0.00010 0.00000 -0.00252 -0.00252 -3.14100 D24 3.14080 0.00000 0.00000 0.00040 0.00040 3.14119 D25 0.00072 -0.00002 0.00000 -0.00087 -0.00087 -0.00015 D26 0.00379 -0.00009 0.00000 -0.00291 -0.00291 0.00088 D27 -3.13862 -0.00009 0.00000 -0.00332 -0.00332 3.14124 D28 -3.13930 -0.00007 0.00000 -0.00166 -0.00166 -3.14096 D29 0.00147 -0.00006 0.00000 -0.00207 -0.00206 -0.00060 Item Value Threshold Converged? Maximum Force 0.000361 0.000450 YES RMS Force 0.000122 0.000300 YES Maximum Displacement 0.040495 0.001800 NO RMS Displacement 0.009012 0.001200 NO Predicted change in Energy=-2.564255D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.201436 -0.730691 -0.473889 2 6 0 0.267098 -0.167098 0.722500 3 8 0 1.607089 -0.305916 0.954743 4 6 0 2.127856 0.173858 2.182782 5 6 0 -1.548867 -0.641727 -0.803743 6 6 0 -2.449335 0.005258 0.050268 7 6 0 -1.979239 0.560932 1.237534 8 6 0 -0.626150 0.480697 1.583781 9 1 0 -0.285098 0.921679 2.513626 10 1 0 -2.666131 1.066272 1.911748 11 1 0 -3.501760 0.072429 -0.209540 12 1 0 -1.899954 -1.081916 -1.733514 13 1 0 0.510594 -1.230038 -1.123781 14 1 0 3.192547 -0.067196 2.171629 15 1 0 2.005640 1.261220 2.278979 16 1 0 1.653389 -0.317761 3.042658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403035 0.000000 3 O 2.343541 1.367034 0.000000 4 C 3.647151 2.389790 1.417554 0.000000 5 C 1.390068 2.419178 3.628374 4.806538 0.000000 6 C 2.422687 2.803678 4.167670 5.052397 1.399560 7 C 2.785290 2.416881 3.700424 4.232203 2.407991 8 C 2.425252 1.399762 2.449857 2.835048 2.794908 9 H 3.415051 2.167600 2.741801 2.547752 3.878955 10 H 3.872345 3.396961 4.589026 4.883868 3.396974 11 H 3.406908 3.889777 5.253479 6.117685 2.162611 12 H 2.143590 3.400737 4.486452 5.756526 1.086969 13 H 1.085677 2.144269 2.525187 3.939521 2.165621 14 H 4.354091 3.266222 2.012828 1.091695 5.627072 15 H 4.051811 2.735918 2.090061 1.098429 5.075323 16 H 3.997123 2.706961 2.088462 1.098269 5.015396 6 7 8 9 10 6 C 0.000000 7 C 1.392611 0.000000 8 C 2.429343 1.398990 0.000000 9 H 3.404685 2.151433 1.084156 0.000000 10 H 2.153568 1.087085 2.147553 2.460179 0.000000 11 H 1.086099 2.156555 3.413476 4.299276 2.487139 12 H 2.160011 3.395933 3.881853 4.965919 4.299962 13 H 3.415483 3.870743 3.398484 4.300435 4.957727 14 H 6.027956 5.292867 3.902332 3.631646 5.972972 15 H 5.137256 4.177831 2.831755 2.327623 4.690236 16 H 5.088328 4.150489 2.821729 2.360893 4.674693 11 12 13 14 15 11 H 0.000000 12 H 2.494152 0.000000 13 H 4.316392 2.490874 0.000000 14 H 7.106561 6.497181 4.405089 0.000000 15 H 6.159335 6.069930 4.474406 1.784645 0.000000 16 H 6.107749 6.001833 4.415592 1.786192 1.788985 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0357606 1.5597014 1.2002185 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1843099325 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.82D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000983 0.002026 -0.000012 Rot= 1.000000 -0.000453 -0.000244 -0.000683 Ang= -0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.771287353 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069085 0.000317501 -0.000169075 2 6 -0.000066072 -0.000320130 0.000139907 3 8 -0.000092525 -0.000342265 0.000158653 4 6 0.000064716 0.000331901 -0.000165769 5 6 -0.000008067 -0.000004191 0.000005149 6 6 0.000006533 -0.000003406 -0.000005502 7 6 0.000010540 0.000006274 0.000012643 8 6 -0.000008235 0.000004018 0.000000513 9 1 0.000023015 0.000006154 0.000003784 10 1 0.000000034 0.000004309 -0.000002142 11 1 -0.000002387 -0.000000326 0.000005375 12 1 -0.000006172 -0.000000683 0.000005135 13 1 -0.000000109 -0.000003065 0.000005415 14 1 0.000011560 0.000000590 0.000009525 15 1 -0.000000120 0.000000518 -0.000006195 16 1 -0.000001797 0.000002802 0.000002586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342265 RMS 0.000107520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000519332 RMS 0.000081427 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 52 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.56D-05 DEPred=-2.56D-05 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 6.74D-02 DXNew= 6.1328D-01 2.0214D-01 Trust test= 9.98D-01 RLast= 6.74D-02 DXMaxT set to 3.65D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00847 0.01709 0.02008 0.02077 0.02155 Eigenvalues --- 0.02268 0.02469 0.02705 0.02775 0.02870 Eigenvalues --- 0.09874 0.10224 0.12113 0.12416 0.14712 Eigenvalues --- 0.14836 0.15704 0.15973 0.18877 0.19707 Eigenvalues --- 0.20616 0.20994 0.22274 0.24401 0.27762 Eigenvalues --- 0.33332 0.33563 0.33946 0.34642 0.35172 Eigenvalues --- 0.35181 0.35299 0.35448 0.35762 0.37864 Eigenvalues --- 0.40607 0.42306 0.45796 0.47930 0.49430 Eigenvalues --- 0.516571000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.08349267D-08 EMin= 8.47341387D-03 Quartic linear search produced a step of 0.00427. Iteration 1 RMS(Cart)= 0.00021293 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65135 -0.00002 0.00000 -0.00006 -0.00006 2.65130 R2 2.62685 0.00000 0.00000 0.00003 0.00003 2.62687 R3 2.05163 0.00000 0.00000 0.00000 0.00000 2.05163 R4 2.58332 -0.00002 0.00000 -0.00003 -0.00003 2.58329 R5 2.64517 -0.00001 0.00000 0.00001 0.00001 2.64518 R6 2.67879 0.00001 0.00000 0.00005 0.00005 2.67883 R7 2.06301 0.00001 0.00000 0.00002 0.00002 2.06303 R8 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 R9 2.07543 0.00000 0.00000 0.00001 0.00000 2.07543 R10 2.64478 0.00000 0.00000 -0.00001 -0.00001 2.64477 R11 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R12 2.63165 0.00001 0.00000 0.00003 0.00003 2.63168 R13 2.05243 0.00000 0.00000 0.00000 0.00000 2.05243 R14 2.64371 -0.00001 0.00000 -0.00004 -0.00004 2.64367 R15 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R16 2.04876 0.00001 0.00000 0.00003 0.00003 2.04878 A1 2.09478 -0.00001 0.00000 -0.00006 -0.00006 2.09472 A2 2.06711 0.00000 0.00000 0.00001 0.00001 2.06711 A3 2.12130 0.00001 0.00000 0.00005 0.00005 2.12135 A4 2.01685 0.00003 0.00000 0.00011 0.00011 2.01697 A5 2.09148 0.00002 0.00000 0.00007 0.00007 2.09155 A6 2.17485 -0.00005 0.00000 -0.00018 -0.00018 2.17467 A7 2.06339 -0.00003 0.00000 -0.00004 -0.00004 2.06334 A8 1.84907 0.00002 0.00000 0.00011 0.00011 1.84918 A9 1.94984 -0.00001 0.00000 -0.00005 -0.00005 1.94980 A10 1.94771 0.00000 0.00000 -0.00002 -0.00002 1.94769 A11 1.90497 0.00000 -0.00001 0.00001 0.00000 1.90497 A12 1.90761 -0.00001 0.00001 -0.00002 -0.00002 1.90760 A13 1.90338 0.00000 0.00000 -0.00002 -0.00002 1.90336 A14 2.10418 0.00000 0.00000 0.00001 0.00001 2.10418 A15 2.08305 0.00000 0.00000 0.00001 0.00001 2.08307 A16 2.09595 0.00000 0.00000 -0.00002 -0.00002 2.09593 A17 2.08001 0.00001 0.00000 0.00004 0.00004 2.08005 A18 2.10142 0.00000 0.00000 -0.00001 -0.00001 2.10141 A19 2.10176 0.00000 0.00000 -0.00003 -0.00003 2.10173 A20 2.11135 -0.00001 0.00000 -0.00004 -0.00004 2.11130 A21 2.09548 0.00000 0.00000 -0.00001 -0.00001 2.09547 A22 2.07636 0.00001 0.00000 0.00006 0.00006 2.07641 A23 2.08456 0.00000 0.00000 0.00000 0.00000 2.08456 A24 2.11206 -0.00002 0.00000 -0.00012 -0.00012 2.11195 A25 2.08656 0.00002 0.00000 0.00012 0.00012 2.08668 D1 -3.13998 0.00008 0.00005 -0.00009 -0.00004 -3.14002 D2 0.00338 -0.00008 -0.00002 -0.00006 -0.00008 0.00330 D3 0.00101 0.00009 0.00005 -0.00007 -0.00002 0.00099 D4 -3.13882 -0.00006 -0.00002 -0.00004 -0.00006 -3.13888 D5 -0.00216 0.00003 0.00000 0.00002 0.00002 -0.00214 D6 3.14121 0.00002 0.00001 -0.00001 0.00000 3.14121 D7 3.14005 0.00002 0.00000 0.00000 0.00000 3.14006 D8 0.00024 0.00001 0.00001 -0.00003 -0.00002 0.00022 D9 -3.07876 -0.00052 0.00000 0.00000 0.00000 -3.07876 D10 0.06097 -0.00036 0.00008 -0.00003 0.00004 0.06101 D11 -0.00273 0.00008 0.00003 0.00006 0.00008 -0.00265 D12 3.14011 0.00007 0.00003 0.00006 0.00009 3.14020 D13 3.14080 -0.00009 -0.00005 0.00009 0.00004 3.14084 D14 0.00046 -0.00010 -0.00005 0.00010 0.00005 0.00050 D15 3.10844 0.00000 -0.00014 -0.00017 -0.00031 3.10813 D16 -1.10219 0.00000 -0.00015 -0.00012 -0.00026 -1.10245 D17 1.03386 -0.00001 -0.00015 -0.00020 -0.00034 1.03352 D18 0.00030 0.00002 0.00001 0.00002 0.00003 0.00033 D19 -3.14055 0.00000 0.00000 0.00002 0.00002 -3.14053 D20 3.14010 0.00003 0.00001 0.00005 0.00005 3.14015 D21 -0.00075 0.00001 0.00000 0.00005 0.00005 -0.00070 D22 0.00034 -0.00002 -0.00001 -0.00002 -0.00003 0.00032 D23 -3.14100 -0.00003 -0.00001 -0.00003 -0.00004 -3.14104 D24 3.14119 0.00000 0.00000 -0.00002 -0.00002 3.14117 D25 -0.00015 -0.00001 0.00000 -0.00003 -0.00003 -0.00018 D26 0.00088 -0.00003 -0.00001 -0.00002 -0.00003 0.00085 D27 3.14124 -0.00002 -0.00001 -0.00002 -0.00004 3.14120 D28 -3.14096 -0.00002 -0.00001 -0.00001 -0.00002 -3.14097 D29 -0.00060 -0.00001 -0.00001 -0.00002 -0.00002 -0.00062 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000879 0.001800 YES RMS Displacement 0.000213 0.001200 YES Predicted change in Energy=-1.571045D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.403 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3901 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0857 -DE/DX = 0.0 ! ! R4 R(2,3) 1.367 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3998 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4176 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0917 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0984 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0983 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3996 -DE/DX = 0.0 ! ! R11 R(5,12) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3926 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0861 -DE/DX = 0.0 ! ! R14 R(7,8) 1.399 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0871 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0842 -DE/DX = 0.0 ! ! A1 A(2,1,5) 120.0222 -DE/DX = 0.0 ! ! A2 A(2,1,13) 118.4364 -DE/DX = 0.0 ! ! A3 A(5,1,13) 121.5414 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.5572 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8332 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.6095 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 118.2233 -DE/DX = 0.0 ! ! A8 A(3,4,14) 105.9441 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.7178 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.5957 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.1467 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.2983 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.0556 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.5605 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.3502 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0892 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.176 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.4023 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.4217 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.9713 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0624 -DE/DX = 0.0 ! ! A22 A(8,7,10) 118.9664 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.4366 -DE/DX = 0.0 ! ! A24 A(2,8,9) 121.0123 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.5511 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -179.9076 -DE/DX = 0.0001 ! ! D2 D(5,1,2,8) 0.1935 -DE/DX = -0.0001 ! ! D3 D(13,1,2,3) 0.0579 -DE/DX = 0.0001 ! ! D4 D(13,1,2,8) -179.841 -DE/DX = -0.0001 ! ! D5 D(2,1,5,6) -0.1237 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) 179.9781 -DE/DX = 0.0 ! ! D7 D(13,1,5,6) 179.9119 -DE/DX = 0.0 ! ! D8 D(13,1,5,12) 0.0137 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -176.4 -DE/DX = -0.0005 ! ! D10 D(8,2,3,4) 3.4934 -DE/DX = -0.0004 ! ! D11 D(1,2,8,7) -0.1564 -DE/DX = 0.0001 ! ! D12 D(1,2,8,9) 179.9152 -DE/DX = 0.0001 ! ! D13 D(3,2,8,7) 179.9545 -DE/DX = -0.0001 ! ! D14 D(3,2,8,9) 0.0261 -DE/DX = -0.0001 ! ! D15 D(2,3,4,14) 178.1007 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -63.1508 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 59.2358 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) 0.0171 -DE/DX = 0.0 ! ! D19 D(1,5,6,11) -179.9405 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.9145 -DE/DX = 0.0 ! ! D21 D(12,5,6,11) -0.043 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.0197 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) -179.9662 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) 179.9772 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.0087 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) 0.0504 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) 179.9799 -DE/DX = 0.0 ! ! D28 D(10,7,8,2) -179.9636 -DE/DX = 0.0 ! ! D29 D(10,7,8,9) -0.0341 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01567956 RMS(Int)= 0.00480215 Iteration 2 RMS(Cart)= 0.00020768 RMS(Int)= 0.00479984 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00479984 Iteration 1 RMS(Cart)= 0.00640968 RMS(Int)= 0.00196081 Iteration 2 RMS(Cart)= 0.00261944 RMS(Int)= 0.00218485 Iteration 3 RMS(Cart)= 0.00107012 RMS(Int)= 0.00238485 Iteration 4 RMS(Cart)= 0.00043714 RMS(Int)= 0.00247993 Iteration 5 RMS(Cart)= 0.00017856 RMS(Int)= 0.00252068 Iteration 6 RMS(Cart)= 0.00007294 RMS(Int)= 0.00253763 Iteration 7 RMS(Cart)= 0.00002979 RMS(Int)= 0.00254461 Iteration 8 RMS(Cart)= 0.00001217 RMS(Int)= 0.00254746 Iteration 9 RMS(Cart)= 0.00000497 RMS(Int)= 0.00254863 Iteration 10 RMS(Cart)= 0.00000203 RMS(Int)= 0.00254911 Iteration 11 RMS(Cart)= 0.00000083 RMS(Int)= 0.00254930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.199670 -0.724632 -0.475697 2 6 0 0.272573 -0.138172 0.708192 3 8 0 1.613306 -0.272203 0.938877 4 6 0 2.125109 0.160666 2.188037 5 6 0 -1.550089 -0.652012 -0.797331 6 6 0 -2.450580 -0.002453 0.054651 7 6 0 -1.977877 0.570431 1.232667 8 6 0 -0.621825 0.506616 1.570585 9 1 0 -0.279073 0.958615 2.494518 10 1 0 -2.665233 1.075512 1.906600 11 1 0 -3.505404 0.051486 -0.198459 12 1 0 -1.903636 -1.107881 -1.718583 13 1 0 0.512139 -1.227336 -1.123239 14 1 0 3.192379 -0.068392 2.170548 15 1 0 1.990889 1.241692 2.329702 16 1 0 1.653235 -0.371937 3.024713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403047 0.000000 3 O 2.343628 1.367020 0.000000 4 C 3.644699 2.389799 1.417646 0.000000 5 C 1.390091 2.419240 3.628462 4.804159 0.000000 6 C 2.422686 2.803764 4.167707 5.051225 1.399530 7 C 2.785268 2.416964 3.700397 4.232627 2.407957 8 C 2.425171 1.399793 2.449780 2.836648 2.794837 9 H 3.414939 2.167538 2.741538 2.551617 3.878900 10 H 3.872320 3.397045 4.588978 4.885031 3.396929 11 H 3.406920 3.889871 5.253523 6.116369 2.162595 12 H 2.143630 3.400802 4.486572 5.753406 1.086977 13 H 1.085677 2.144250 2.525306 3.936086 2.165640 14 H 4.351925 3.266286 2.012964 1.091713 5.624936 15 H 4.066355 2.736043 2.090178 1.098500 5.089496 16 H 3.976244 2.706870 2.088600 1.098343 4.994771 6 7 8 9 10 6 C 0.000000 7 C 1.392611 0.000000 8 C 2.429311 1.398978 0.000000 9 H 3.404709 2.151485 1.084175 0.000000 10 H 2.153555 1.087084 2.147573 2.460299 0.000000 11 H 1.086107 2.156563 3.413457 4.299328 2.487125 12 H 2.159973 3.395898 3.881787 4.965867 4.299906 13 H 3.415475 3.870716 3.398405 4.300299 4.957694 14 H 6.026968 5.293322 3.903682 3.634650 5.974094 15 H 5.142995 4.171951 2.818309 2.293475 4.678259 16 H 5.079279 4.157458 2.839409 2.405263 4.689824 11 12 13 14 15 11 H 0.000000 12 H 2.494108 0.000000 13 H 4.316394 2.490918 0.000000 14 H 7.105411 6.494247 4.401803 0.000000 15 H 6.165827 6.089042 4.495065 1.784721 0.000000 16 H 6.097514 5.974262 4.386264 1.786253 1.789091 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0327180 1.5597463 1.2007930 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1839115727 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.82D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000738 0.013943 -0.007232 Rot= 0.999999 0.000397 -0.000594 -0.001043 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.771178409 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207022 0.001046965 -0.000560911 2 6 -0.000600644 -0.002347756 0.001237781 3 8 0.000106259 -0.000071442 -0.000044055 4 6 0.000093373 0.000856307 -0.000313431 5 6 0.000015105 0.000218218 -0.000148245 6 6 -0.000003238 -0.000082011 0.000013501 7 6 0.000052520 0.000136474 -0.000016126 8 6 0.000068445 0.000330664 -0.000213125 9 1 0.000014964 -0.000033252 0.000031985 10 1 0.000001126 0.000002909 0.000001510 11 1 -0.000000491 -0.000015168 0.000013876 12 1 -0.000012929 -0.000037688 0.000029417 13 1 -0.000011130 -0.000051078 0.000032509 14 1 0.000015686 0.000055969 -0.000018660 15 1 0.000319415 -0.000079531 0.000071596 16 1 -0.000265483 0.000070418 -0.000117623 ------------------------------------------------------------------- Cartesian Forces: Max 0.002347756 RMS 0.000460759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001530867 RMS 0.000267206 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 53 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00847 0.01709 0.02008 0.02077 0.02155 Eigenvalues --- 0.02268 0.02469 0.02705 0.02775 0.02870 Eigenvalues --- 0.09874 0.10224 0.12112 0.12415 0.14711 Eigenvalues --- 0.14835 0.15704 0.15973 0.18876 0.19708 Eigenvalues --- 0.20616 0.20988 0.22274 0.24403 0.27760 Eigenvalues --- 0.33330 0.33563 0.33945 0.34642 0.35172 Eigenvalues --- 0.35181 0.35299 0.35448 0.35761 0.37864 Eigenvalues --- 0.40606 0.42305 0.45796 0.47930 0.49429 Eigenvalues --- 0.516611000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.00921981D-05 EMin= 8.47343519D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00871727 RMS(Int)= 0.00008298 Iteration 2 RMS(Cart)= 0.00009254 RMS(Int)= 0.00001007 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001007 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65137 -0.00003 0.00000 -0.00020 -0.00020 2.65118 R2 2.62689 0.00002 0.00000 0.00012 0.00012 2.62701 R3 2.05163 0.00000 0.00000 -0.00001 -0.00001 2.05162 R4 2.58329 0.00011 0.00000 0.00027 0.00027 2.58357 R5 2.64523 -0.00004 0.00000 -0.00007 -0.00006 2.64516 R6 2.67896 0.00001 0.00000 0.00012 0.00012 2.67908 R7 2.06304 0.00000 0.00000 0.00003 0.00003 2.06307 R8 2.07586 -0.00011 0.00000 -0.00003 -0.00003 2.07583 R9 2.07557 -0.00001 0.00000 -0.00029 -0.00029 2.07527 R10 2.64473 0.00000 0.00000 -0.00004 -0.00004 2.64468 R11 2.05409 0.00000 0.00000 -0.00001 -0.00001 2.05408 R12 2.63165 0.00004 0.00000 0.00014 0.00013 2.63179 R13 2.05245 0.00000 0.00000 -0.00001 -0.00001 2.05244 R14 2.64368 -0.00003 0.00000 -0.00012 -0.00012 2.64357 R15 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R16 2.04879 0.00002 0.00000 0.00005 0.00005 2.04885 A1 2.09483 -0.00001 0.00000 -0.00015 -0.00014 2.09469 A2 2.06706 0.00000 0.00000 0.00012 0.00011 2.06717 A3 2.12129 0.00001 0.00000 0.00003 0.00003 2.12132 A4 2.01697 0.00008 0.00000 0.00056 0.00051 2.01749 A5 2.09132 0.00004 0.00000 0.00026 0.00023 2.09155 A6 2.17470 -0.00010 0.00000 -0.00050 -0.00056 2.17414 A7 2.06331 -0.00002 0.00000 -0.00032 -0.00032 2.06299 A8 1.84913 0.00001 0.00000 0.00006 0.00006 1.84920 A9 1.94982 0.00034 0.00000 0.00099 0.00099 1.95081 A10 1.94771 -0.00031 0.00000 -0.00094 -0.00094 1.94677 A11 1.90497 -0.00021 0.00000 -0.00134 -0.00134 1.90364 A12 1.90759 0.00019 0.00000 0.00125 0.00125 1.90884 A13 1.90336 -0.00001 0.00000 -0.00002 -0.00002 1.90334 A14 2.10419 -0.00002 0.00000 -0.00003 -0.00003 2.10415 A15 2.08307 0.00001 0.00000 0.00002 0.00002 2.08310 A16 2.09592 0.00001 0.00000 0.00001 0.00001 2.09593 A17 2.08000 0.00001 0.00000 0.00012 0.00011 2.08011 A18 2.10142 -0.00001 0.00000 -0.00005 -0.00005 2.10137 A19 2.10176 -0.00001 0.00000 -0.00006 -0.00006 2.10170 A20 2.11132 -0.00002 0.00000 -0.00013 -0.00013 2.11118 A21 2.09546 0.00001 0.00000 0.00003 0.00003 2.09549 A22 2.07641 0.00001 0.00000 0.00011 0.00011 2.07651 A23 2.08466 0.00000 0.00000 -0.00001 0.00000 2.08466 A24 2.11189 -0.00002 0.00000 -0.00022 -0.00023 2.11166 A25 2.08664 0.00001 0.00000 0.00023 0.00023 2.08686 D1 3.13373 0.00050 0.00000 0.01159 0.01159 -3.13786 D2 0.01231 -0.00030 0.00000 -0.00531 -0.00531 0.00700 D3 -0.00982 0.00052 0.00000 0.01221 0.01222 0.00240 D4 -3.13124 -0.00028 0.00000 -0.00469 -0.00469 -3.13593 D5 -0.00561 0.00008 0.00000 0.00111 0.00111 -0.00450 D6 3.13876 0.00010 0.00000 0.00198 0.00198 3.14073 D7 3.13801 0.00006 0.00000 0.00046 0.00047 3.13847 D8 -0.00081 0.00008 0.00000 0.00133 0.00133 0.00052 D9 -3.01593 -0.00153 0.00000 0.00000 0.00000 -3.01593 D10 0.10440 -0.00069 0.00000 0.01782 0.01782 0.12222 D11 -0.01175 0.00032 0.00000 0.00619 0.00620 -0.00555 D12 3.13213 0.00030 0.00000 0.00658 0.00658 3.13871 D13 -3.13123 -0.00056 0.00000 -0.01234 -0.01233 3.13962 D14 0.01264 -0.00057 0.00000 -0.01195 -0.01195 0.00070 D15 3.10813 -0.00022 0.00000 -0.03255 -0.03255 3.07558 D16 -1.10247 -0.00029 0.00000 -0.03358 -0.03358 -1.13606 D17 1.03354 -0.00028 0.00000 -0.03358 -0.03358 0.99996 D18 -0.00159 0.00011 0.00000 0.00216 0.00216 0.00056 D19 -3.14001 0.00001 0.00000 0.00049 0.00049 -3.13952 D20 3.13720 0.00010 0.00000 0.00128 0.00128 3.13849 D21 -0.00121 0.00000 0.00000 -0.00038 -0.00038 -0.00159 D22 0.00210 -0.00009 0.00000 -0.00123 -0.00123 0.00087 D23 -3.13793 -0.00013 0.00000 -0.00252 -0.00252 -3.14045 D24 3.14052 0.00001 0.00000 0.00044 0.00044 3.14095 D25 0.00049 -0.00003 0.00000 -0.00086 -0.00086 -0.00037 D26 0.00458 -0.00012 0.00000 -0.00295 -0.00295 0.00163 D27 -3.13926 -0.00011 0.00000 -0.00333 -0.00333 3.14060 D28 -3.13856 -0.00009 0.00000 -0.00167 -0.00167 -3.14022 D29 0.00079 -0.00008 0.00000 -0.00205 -0.00205 -0.00126 Item Value Threshold Converged? Maximum Force 0.000367 0.000450 YES RMS Force 0.000123 0.000300 YES Maximum Displacement 0.039101 0.001800 NO RMS Displacement 0.008717 0.001200 NO Predicted change in Energy=-2.515728D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.199570 -0.724591 -0.475758 2 6 0 0.271395 -0.142996 0.710911 3 8 0 1.614441 -0.264697 0.935756 4 6 0 2.125802 0.163605 2.186740 5 6 0 -1.549869 -0.651205 -0.797998 6 6 0 -2.450967 -0.004579 0.055534 7 6 0 -1.978758 0.566921 1.234503 8 6 0 -0.622761 0.503241 1.572414 9 1 0 -0.279541 0.956723 2.495480 10 1 0 -2.666284 1.071752 1.908448 11 1 0 -3.505714 0.049553 -0.197842 12 1 0 -1.902913 -1.104870 -1.720522 13 1 0 0.512825 -1.224682 -1.124670 14 1 0 3.188882 -0.084667 2.177203 15 1 0 2.011580 1.247461 2.324116 16 1 0 1.637695 -0.356970 3.021467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402942 0.000000 3 O 2.344037 1.367164 0.000000 4 C 3.644879 2.389748 1.417707 0.000000 5 C 1.390155 2.419109 3.628795 4.804491 0.000000 6 C 2.422700 2.803558 4.167732 5.051449 1.399506 7 C 2.785409 2.416882 3.700259 4.232827 2.408077 8 C 2.425216 1.399759 2.449517 2.836784 2.794840 9 H 3.414889 2.167394 2.740762 2.551476 3.878939 10 H 3.872463 3.397009 4.588773 4.885311 3.397030 11 H 3.406923 3.889661 5.253549 6.116633 2.162539 12 H 2.143695 3.400690 4.487035 5.753805 1.086970 13 H 1.085672 2.144223 2.525961 3.936301 2.165710 14 H 4.350783 3.265752 2.013074 1.091728 5.623926 15 H 4.076453 2.750280 2.090905 1.098482 5.102592 16 H 3.967527 2.692810 2.087880 1.098187 4.983518 6 7 8 9 10 6 C 0.000000 7 C 1.392682 0.000000 8 C 2.429227 1.398916 0.000000 9 H 3.404780 2.151591 1.084203 0.000000 10 H 2.153635 1.087083 2.147583 2.460565 0.000000 11 H 1.086103 2.156589 3.413364 4.299434 2.487165 12 H 2.159949 3.396000 3.881784 4.965902 4.299982 13 H 3.415493 3.870855 3.398461 4.300216 4.957837 14 H 6.026258 5.293179 3.903848 3.635348 5.974320 15 H 5.160271 4.192038 2.838780 2.315844 4.699582 16 H 5.063407 4.138302 2.819464 2.382907 4.669507 11 12 13 14 15 11 H 0.000000 12 H 2.494037 0.000000 13 H 4.316404 2.491021 0.000000 14 H 7.104679 6.493031 4.400372 0.000000 15 H 6.183509 6.100477 4.500209 1.783869 0.000000 16 H 6.081436 5.965042 4.382773 1.786927 1.788934 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0331532 1.5596171 1.2007241 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1799156888 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.82D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000910 0.001935 0.000023 Rot= 1.000000 -0.000434 -0.000226 -0.000673 Ang= -0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.771203633 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000125780 0.000643996 -0.000356999 2 6 -0.000127414 -0.000613485 0.000351128 3 8 -0.000139322 -0.000738280 0.000258615 4 6 0.000114843 0.000699414 -0.000287434 5 6 -0.000006430 -0.000005386 0.000004351 6 6 0.000005156 -0.000002783 -0.000003268 7 6 0.000009694 0.000005175 0.000011311 8 6 -0.000004790 0.000004226 0.000000703 9 1 0.000020788 0.000004438 0.000004916 10 1 0.000000202 0.000004394 -0.000001878 11 1 -0.000002356 -0.000001056 0.000005634 12 1 -0.000006063 -0.000002041 0.000005841 13 1 -0.000000047 -0.000003315 0.000004532 14 1 0.000010503 -0.000000588 0.000009182 15 1 0.000000852 0.000000295 -0.000008418 16 1 -0.000001396 0.000004997 0.000001784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000738280 RMS 0.000218498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001063357 RMS 0.000165587 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 53 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.52D-05 DEPred=-2.52D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 6.63D-02 DXNew= 6.1328D-01 1.9897D-01 Trust test= 1.00D+00 RLast= 6.63D-02 DXMaxT set to 3.65D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00839 0.01710 0.02008 0.02077 0.02155 Eigenvalues --- 0.02269 0.02469 0.02714 0.02776 0.02875 Eigenvalues --- 0.09874 0.10223 0.12113 0.12415 0.14712 Eigenvalues --- 0.14835 0.15704 0.15973 0.18881 0.19712 Eigenvalues --- 0.20618 0.20990 0.22274 0.24401 0.27740 Eigenvalues --- 0.33334 0.33563 0.33944 0.34642 0.35172 Eigenvalues --- 0.35181 0.35299 0.35448 0.35760 0.37870 Eigenvalues --- 0.40607 0.42305 0.45797 0.47930 0.49430 Eigenvalues --- 0.516641000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.24465965D-08 EMin= 8.38571434D-03 Quartic linear search produced a step of 0.00844. Iteration 1 RMS(Cart)= 0.00028740 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65118 -0.00002 0.00000 -0.00006 -0.00006 2.65112 R2 2.62701 0.00000 0.00000 0.00002 0.00002 2.62704 R3 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R4 2.58357 -0.00002 0.00000 -0.00002 -0.00002 2.58354 R5 2.64516 -0.00001 0.00000 0.00001 0.00001 2.64517 R6 2.67908 0.00001 0.00000 0.00006 0.00006 2.67914 R7 2.06307 0.00001 0.00000 0.00002 0.00002 2.06309 R8 2.07583 0.00000 0.00000 -0.00001 -0.00001 2.07582 R9 2.07527 0.00000 0.00000 0.00000 0.00000 2.07527 R10 2.64468 0.00000 0.00000 -0.00001 -0.00001 2.64467 R11 2.05408 0.00000 0.00000 -0.00001 -0.00001 2.05407 R12 2.63179 0.00001 0.00000 0.00003 0.00003 2.63181 R13 2.05244 0.00000 0.00000 0.00000 0.00000 2.05244 R14 2.64357 -0.00001 0.00000 -0.00004 -0.00004 2.64353 R15 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R16 2.04885 0.00001 0.00000 0.00002 0.00003 2.04887 A1 2.09469 -0.00001 0.00000 -0.00006 -0.00006 2.09463 A2 2.06717 0.00000 0.00000 0.00001 0.00001 2.06718 A3 2.12132 0.00001 0.00000 0.00005 0.00005 2.12137 A4 2.01749 0.00003 0.00000 0.00010 0.00011 2.01759 A5 2.09155 0.00002 0.00000 0.00007 0.00007 2.09162 A6 2.17414 -0.00005 0.00000 -0.00017 -0.00018 2.17397 A7 2.06299 -0.00003 0.00000 -0.00005 -0.00006 2.06293 A8 1.84920 0.00002 0.00000 0.00010 0.00010 1.84930 A9 1.95081 -0.00001 0.00001 -0.00007 -0.00006 1.95075 A10 1.94677 0.00000 -0.00001 -0.00001 -0.00001 1.94676 A11 1.90364 0.00000 -0.00001 0.00003 0.00001 1.90365 A12 1.90884 -0.00001 0.00001 -0.00003 -0.00002 1.90882 A13 1.90334 0.00000 0.00000 -0.00002 -0.00002 1.90332 A14 2.10415 0.00000 0.00000 0.00000 0.00000 2.10416 A15 2.08310 0.00000 0.00000 0.00001 0.00001 2.08311 A16 2.09593 0.00000 0.00000 -0.00002 -0.00002 2.09591 A17 2.08011 0.00001 0.00000 0.00003 0.00004 2.08015 A18 2.10137 0.00000 0.00000 -0.00001 -0.00001 2.10136 A19 2.10170 0.00000 0.00000 -0.00003 -0.00003 2.10167 A20 2.11118 -0.00001 0.00000 -0.00004 -0.00004 2.11114 A21 2.09549 0.00000 0.00000 -0.00001 -0.00001 2.09548 A22 2.07651 0.00001 0.00000 0.00005 0.00005 2.07657 A23 2.08466 0.00000 0.00000 -0.00001 -0.00001 2.08465 A24 2.11166 -0.00001 0.00000 -0.00010 -0.00010 2.11156 A25 2.08686 0.00002 0.00000 0.00011 0.00011 2.08698 D1 -3.13786 0.00016 0.00010 -0.00014 -0.00004 -3.13790 D2 0.00700 -0.00015 -0.00004 -0.00001 -0.00005 0.00695 D3 0.00240 0.00018 0.00010 -0.00014 -0.00004 0.00236 D4 -3.13593 -0.00013 -0.00004 0.00000 -0.00004 -3.13597 D5 -0.00450 0.00006 0.00001 0.00001 0.00002 -0.00448 D6 3.14073 0.00004 0.00002 -0.00002 0.00000 3.14073 D7 3.13847 0.00003 0.00000 0.00001 0.00001 3.13848 D8 0.00052 0.00002 0.00001 -0.00002 -0.00001 0.00052 D9 -3.01593 -0.00106 0.00000 0.00000 0.00000 -3.01593 D10 0.12222 -0.00074 0.00015 -0.00014 0.00001 0.12223 D11 -0.00555 0.00015 0.00005 0.00000 0.00005 -0.00550 D12 3.13871 0.00014 0.00006 -0.00002 0.00003 3.13874 D13 3.13962 -0.00019 -0.00010 0.00015 0.00004 3.13966 D14 0.00070 -0.00020 -0.00010 0.00012 0.00002 0.00072 D15 3.07558 -0.00001 -0.00027 -0.00032 -0.00059 3.07499 D16 -1.13606 0.00000 -0.00028 -0.00026 -0.00054 -1.13660 D17 0.99996 -0.00001 -0.00028 -0.00034 -0.00062 0.99934 D18 0.00056 0.00003 0.00002 0.00000 0.00002 0.00058 D19 -3.13952 -0.00001 0.00000 0.00001 0.00002 -3.13950 D20 3.13849 0.00005 0.00001 0.00002 0.00003 3.13852 D21 -0.00159 0.00001 0.00000 0.00004 0.00003 -0.00156 D22 0.00087 -0.00003 -0.00001 0.00000 -0.00001 0.00086 D23 -3.14045 -0.00005 -0.00002 -0.00001 -0.00003 -3.14048 D24 3.14095 0.00001 0.00000 -0.00002 -0.00001 3.14094 D25 -0.00037 -0.00001 -0.00001 -0.00002 -0.00003 -0.00040 D26 0.00163 -0.00006 -0.00002 0.00001 -0.00002 0.00162 D27 3.14060 -0.00005 -0.00003 0.00003 0.00000 3.14060 D28 -3.14022 -0.00004 -0.00001 0.00001 -0.00001 -3.14023 D29 -0.00126 -0.00002 -0.00002 0.00003 0.00001 -0.00125 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001214 0.001800 YES RMS Displacement 0.000287 0.001200 YES Predicted change in Energy=-1.784851D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4029 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3902 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0857 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3672 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3998 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4177 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0917 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0985 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0982 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3995 -DE/DX = 0.0 ! ! R11 R(5,12) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3927 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0861 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3989 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0871 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0842 -DE/DX = 0.0 ! ! A1 A(2,1,5) 120.017 -DE/DX = 0.0 ! ! A2 A(2,1,13) 118.4402 -DE/DX = 0.0 ! ! A3 A(5,1,13) 121.5427 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.5934 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8371 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.5692 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.2006 -DE/DX = 0.0 ! ! A8 A(3,4,14) 105.9512 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.7732 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.5419 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.0704 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.3685 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.0532 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.5592 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.3527 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0878 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.1817 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.3997 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.4185 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.9618 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0627 -DE/DX = 0.0 ! ! A22 A(8,7,10) 118.9754 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.4421 -DE/DX = 0.0 ! ! A24 A(2,8,9) 120.9892 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.5685 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -179.786 -DE/DX = 0.0002 ! ! D2 D(5,1,2,8) 0.4011 -DE/DX = -0.0002 ! ! D3 D(13,1,2,3) 0.1372 -DE/DX = 0.0002 ! ! D4 D(13,1,2,8) -179.6756 -DE/DX = -0.0001 ! ! D5 D(2,1,5,6) -0.258 -DE/DX = 0.0001 ! ! D6 D(2,1,5,12) 179.9508 -DE/DX = 0.0 ! ! D7 D(13,1,5,6) 179.8212 -DE/DX = 0.0 ! ! D8 D(13,1,5,12) 0.03 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -172.8 -DE/DX = -0.0011 ! ! D10 D(8,2,3,4) 7.0029 -DE/DX = -0.0007 ! ! D11 D(1,2,8,7) -0.3181 -DE/DX = 0.0002 ! ! D12 D(1,2,8,9) 179.8349 -DE/DX = 0.0001 ! ! D13 D(3,2,8,7) 179.8868 -DE/DX = -0.0002 ! ! D14 D(3,2,8,9) 0.0398 -DE/DX = -0.0002 ! ! D15 D(2,3,4,14) 176.2178 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -65.0913 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 57.2933 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) 0.0323 -DE/DX = 0.0 ! ! D19 D(1,5,6,11) -179.881 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.822 -DE/DX = 0.0001 ! ! D21 D(12,5,6,11) -0.0913 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.0501 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) -179.9345 -DE/DX = -0.0001 ! ! D24 D(11,6,7,8) 179.9634 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.0212 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) 0.0937 -DE/DX = -0.0001 ! ! D27 D(6,7,8,9) 179.9429 -DE/DX = 0.0 ! ! D28 D(10,7,8,2) -179.9216 -DE/DX = 0.0 ! ! D29 D(10,7,8,9) -0.0724 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01569010 RMS(Int)= 0.00480220 Iteration 2 RMS(Cart)= 0.00020730 RMS(Int)= 0.00479989 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00479989 Iteration 1 RMS(Cart)= 0.00641578 RMS(Int)= 0.00196089 Iteration 2 RMS(Cart)= 0.00262226 RMS(Int)= 0.00218494 Iteration 3 RMS(Cart)= 0.00107134 RMS(Int)= 0.00238495 Iteration 4 RMS(Cart)= 0.00043765 RMS(Int)= 0.00248004 Iteration 5 RMS(Cart)= 0.00017878 RMS(Int)= 0.00252080 Iteration 6 RMS(Cart)= 0.00007303 RMS(Int)= 0.00253775 Iteration 7 RMS(Cart)= 0.00002983 RMS(Int)= 0.00254472 Iteration 8 RMS(Cart)= 0.00001219 RMS(Int)= 0.00254758 Iteration 9 RMS(Cart)= 0.00000498 RMS(Int)= 0.00254875 Iteration 10 RMS(Cart)= 0.00000203 RMS(Int)= 0.00254923 Iteration 11 RMS(Cart)= 0.00000083 RMS(Int)= 0.00254942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.197406 -0.718185 -0.476655 2 6 0 0.276361 -0.113664 0.697388 3 8 0 1.620019 -0.230359 0.921163 4 6 0 2.123170 0.149938 2.190961 5 6 0 -1.550369 -0.661339 -0.791070 6 6 0 -2.451986 -0.012254 0.059995 7 6 0 -1.977968 0.576529 1.229696 8 6 0 -0.619351 0.529455 1.559657 9 1 0 -0.275046 0.993993 2.476824 10 1 0 -2.666310 1.081016 1.903065 11 1 0 -3.508860 0.028508 -0.186974 12 1 0 -1.905200 -1.130740 -1.705005 13 1 0 0.515184 -1.221522 -1.122840 14 1 0 3.188818 -0.086781 2.174667 15 1 0 1.997225 1.225858 2.373575 16 1 0 1.637961 -0.410452 3.001333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402954 0.000000 3 O 2.344121 1.367154 0.000000 4 C 3.640726 2.389759 1.417806 0.000000 5 C 1.390179 2.419173 3.628890 4.800579 0.000000 6 C 2.422698 2.803646 4.167782 5.049691 1.399477 7 C 2.785376 2.416965 3.700239 4.233833 2.408039 8 C 2.425121 1.399790 2.449443 2.839718 2.794763 9 H 3.414765 2.167336 2.740509 2.558434 3.878879 10 H 3.872426 3.397091 4.588731 4.887628 3.396982 11 H 3.406934 3.889757 5.253607 6.114662 2.162524 12 H 2.143736 3.400756 4.487160 5.748604 1.086977 13 H 1.085673 2.144206 2.526067 3.930369 2.165729 14 H 4.346803 3.265805 2.013211 1.091745 5.620107 15 H 4.088952 2.750509 2.091018 1.098551 5.114872 16 H 3.944575 2.692619 2.088029 1.098257 4.960918 6 7 8 9 10 6 C 0.000000 7 C 1.392680 0.000000 8 C 2.429194 1.398903 0.000000 9 H 3.404800 2.151639 1.084222 0.000000 10 H 2.153621 1.087083 2.147600 2.460674 0.000000 11 H 1.086112 2.156597 3.413346 4.299481 2.487153 12 H 2.159910 3.395958 3.881710 4.965842 4.299921 13 H 3.415483 3.870816 3.398365 4.300064 4.957790 14 H 6.024621 5.294207 3.906423 3.641116 5.976624 15 H 5.165371 4.187153 2.827351 2.286403 4.689447 16 H 5.053484 4.145814 2.838541 2.430467 4.685874 11 12 13 14 15 11 H 0.000000 12 H 2.493993 0.000000 13 H 4.316405 2.491067 0.000000 14 H 7.102784 6.487736 4.394259 0.000000 15 H 6.189268 6.116968 4.517858 1.783950 0.000000 16 H 6.070236 5.934848 4.350548 1.786979 1.789039 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0283349 1.5596295 1.2016453 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1786961182 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.82D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000625 0.014234 -0.006613 Rot= 0.999999 0.000399 -0.000563 -0.001057 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.771038175 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000242054 0.001374365 -0.000741987 2 6 -0.000687204 -0.002652085 0.001439525 3 8 0.000128342 -0.000481950 -0.000004649 4 6 0.000102138 0.001249878 -0.000360920 5 6 -0.000017721 0.000213616 -0.000159691 6 6 0.000010632 -0.000094425 -0.000002319 7 6 0.000062436 0.000143363 0.000007116 8 6 0.000065607 0.000328901 -0.000242433 9 1 0.000039642 -0.000025504 0.000038388 10 1 -0.000000070 0.000002770 0.000001409 11 1 -0.000000354 -0.000014551 0.000013601 12 1 -0.000015856 -0.000037585 0.000028867 13 1 -0.000010100 -0.000047826 0.000034689 14 1 0.000020965 0.000055624 -0.000013174 15 1 0.000303656 -0.000090784 0.000073195 16 1 -0.000244166 0.000076194 -0.000111615 ------------------------------------------------------------------- Cartesian Forces: Max 0.002652085 RMS 0.000549650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002049133 RMS 0.000342141 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 54 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00839 0.01710 0.02008 0.02077 0.02155 Eigenvalues --- 0.02269 0.02469 0.02714 0.02777 0.02875 Eigenvalues --- 0.09874 0.10223 0.12113 0.12415 0.14711 Eigenvalues --- 0.14835 0.15704 0.15973 0.18881 0.19712 Eigenvalues --- 0.20617 0.20983 0.22274 0.24403 0.27738 Eigenvalues --- 0.33332 0.33562 0.33943 0.34642 0.35172 Eigenvalues --- 0.35181 0.35299 0.35448 0.35759 0.37870 Eigenvalues --- 0.40606 0.42304 0.45796 0.47930 0.49429 Eigenvalues --- 0.516681000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.82438560D-05 EMin= 8.38569276D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00821842 RMS(Int)= 0.00007394 Iteration 2 RMS(Cart)= 0.00008359 RMS(Int)= 0.00001032 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001032 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65120 -0.00003 0.00000 -0.00031 -0.00031 2.65089 R2 2.62706 0.00004 0.00000 0.00023 0.00023 2.62729 R3 2.05163 0.00000 0.00000 -0.00001 -0.00001 2.05161 R4 2.58355 0.00016 0.00000 0.00045 0.00045 2.58399 R5 2.64522 -0.00007 0.00000 -0.00007 -0.00007 2.64515 R6 2.67927 0.00005 0.00000 0.00032 0.00032 2.67958 R7 2.06310 0.00001 0.00000 0.00007 0.00007 2.06316 R8 2.07596 -0.00011 0.00000 -0.00008 -0.00008 2.07588 R9 2.07540 -0.00001 0.00000 -0.00031 -0.00031 2.07509 R10 2.64463 -0.00001 0.00000 -0.00010 -0.00011 2.64452 R11 2.05409 0.00000 0.00000 -0.00001 -0.00001 2.05408 R12 2.63178 0.00006 0.00000 0.00022 0.00022 2.63200 R13 2.05245 0.00000 0.00000 0.00000 0.00000 2.05245 R14 2.64354 -0.00005 0.00000 -0.00020 -0.00020 2.64334 R15 2.05429 0.00000 0.00000 0.00000 0.00000 2.05428 R16 2.04888 0.00003 0.00000 0.00011 0.00011 2.04899 A1 2.09474 -0.00001 0.00000 -0.00020 -0.00019 2.09455 A2 2.06713 0.00000 0.00000 0.00017 0.00017 2.06729 A3 2.12132 0.00001 0.00000 0.00003 0.00002 2.12134 A4 2.01760 0.00017 0.00000 0.00099 0.00094 2.01854 A5 2.09136 0.00004 0.00000 0.00032 0.00029 2.09166 A6 2.17400 -0.00019 0.00000 -0.00096 -0.00102 2.17298 A7 2.06290 -0.00010 0.00000 -0.00063 -0.00063 2.06226 A8 1.84925 0.00001 0.00000 0.00014 0.00014 1.84939 A9 1.95077 0.00033 0.00000 0.00094 0.00094 1.95171 A10 1.94679 -0.00030 0.00000 -0.00092 -0.00092 1.94587 A11 1.90365 -0.00021 0.00000 -0.00131 -0.00131 1.90234 A12 1.90881 0.00018 0.00000 0.00117 0.00117 1.90998 A13 1.90332 -0.00002 0.00000 -0.00001 -0.00001 1.90331 A14 2.10416 -0.00003 0.00000 -0.00005 -0.00005 2.10411 A15 2.08312 0.00002 0.00000 0.00004 0.00004 2.08316 A16 2.09590 0.00001 0.00000 0.00000 0.00000 2.09590 A17 2.08010 0.00002 0.00000 0.00018 0.00018 2.08027 A18 2.10138 -0.00001 0.00000 -0.00008 -0.00007 2.10130 A19 2.10170 -0.00001 0.00000 -0.00010 -0.00010 2.10161 A20 2.11115 -0.00002 0.00000 -0.00023 -0.00023 2.11092 A21 2.09547 0.00001 0.00000 0.00004 0.00004 2.09551 A22 2.07656 0.00001 0.00000 0.00020 0.00020 2.07676 A23 2.08475 0.00001 0.00000 0.00005 0.00006 2.08481 A24 2.11149 -0.00004 0.00000 -0.00047 -0.00047 2.11102 A25 2.08694 0.00003 0.00000 0.00041 0.00041 2.08735 D1 3.13585 0.00058 0.00000 0.01162 0.01163 -3.13571 D2 0.01597 -0.00038 0.00000 -0.00534 -0.00535 0.01062 D3 -0.00846 0.00061 0.00000 0.01215 0.01216 0.00370 D4 -3.12834 -0.00035 0.00000 -0.00481 -0.00481 -3.13315 D5 -0.00796 0.00011 0.00000 0.00108 0.00108 -0.00688 D6 3.13828 0.00012 0.00000 0.00191 0.00191 3.14019 D7 3.13643 0.00008 0.00000 0.00053 0.00053 3.13696 D8 -0.00051 0.00009 0.00000 0.00136 0.00136 0.00085 D9 -2.95310 -0.00205 0.00000 0.00000 0.00000 -2.95310 D10 0.16562 -0.00104 0.00000 0.01789 0.01788 0.18351 D11 -0.01460 0.00040 0.00000 0.00629 0.00629 -0.00831 D12 3.13067 0.00038 0.00000 0.00657 0.00657 3.13724 D13 -3.13242 -0.00065 0.00000 -0.01231 -0.01230 3.13846 D14 0.01285 -0.00067 0.00000 -0.01203 -0.01202 0.00083 D15 3.07499 -0.00020 0.00000 -0.03124 -0.03124 3.04375 D16 -1.13662 -0.00027 0.00000 -0.03223 -0.03223 -1.16885 D17 0.99936 -0.00026 0.00000 -0.03223 -0.03223 0.96713 D18 -0.00134 0.00013 0.00000 0.00218 0.00218 0.00084 D19 -3.13898 0.00001 0.00000 0.00048 0.00048 -3.13849 D20 3.13557 0.00012 0.00000 0.00135 0.00135 3.13692 D21 -0.00207 0.00000 0.00000 -0.00035 -0.00035 -0.00242 D22 0.00264 -0.00011 0.00000 -0.00119 -0.00119 0.00145 D23 -3.13736 -0.00016 0.00000 -0.00251 -0.00251 -3.13988 D24 3.14028 0.00002 0.00000 0.00050 0.00050 3.14079 D25 0.00027 -0.00003 0.00000 -0.00081 -0.00081 -0.00054 D26 0.00535 -0.00016 0.00000 -0.00304 -0.00304 0.00231 D27 -3.13987 -0.00014 0.00000 -0.00332 -0.00332 3.13999 D28 -3.13781 -0.00011 0.00000 -0.00174 -0.00174 -3.13955 D29 0.00015 -0.00009 0.00000 -0.00202 -0.00202 -0.00186 Item Value Threshold Converged? Maximum Force 0.000377 0.000450 YES RMS Force 0.000126 0.000300 YES Maximum Displacement 0.036692 0.001800 NO RMS Displacement 0.008217 0.001200 NO Predicted change in Energy=-2.422325D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.197318 -0.718382 -0.476762 2 6 0 0.275227 -0.118665 0.700040 3 8 0 1.621040 -0.222874 0.918398 4 6 0 2.123731 0.152889 2.189917 5 6 0 -1.550219 -0.660618 -0.791811 6 6 0 -2.452287 -0.014292 0.060783 7 6 0 -1.978715 0.573194 1.231454 8 6 0 -0.620183 0.526129 1.561313 9 1 0 -0.275124 0.992115 2.477528 10 1 0 -2.667196 1.077548 1.904778 11 1 0 -3.509080 0.026782 -0.186473 12 1 0 -1.904648 -1.127802 -1.707029 13 1 0 0.515769 -1.219198 -1.124344 14 1 0 3.185274 -0.102098 2.180424 15 1 0 2.016642 1.231404 2.368956 16 1 0 1.623329 -0.396131 2.998609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402791 0.000000 3 O 2.344873 1.367389 0.000000 4 C 3.641093 2.389653 1.417975 0.000000 5 C 1.390300 2.419005 3.629507 4.801083 0.000000 6 C 2.422722 2.803369 4.167854 5.049861 1.399421 7 C 2.785596 2.416884 3.699996 4.233836 2.408216 8 C 2.425155 1.399754 2.448965 2.839633 2.794732 9 H 3.414628 2.167068 2.739074 2.557641 3.878914 10 H 3.872647 3.397084 4.588357 4.887667 3.397124 11 H 3.406949 3.889478 5.253685 6.114874 2.162427 12 H 2.143865 3.400617 4.488011 5.749277 1.086970 13 H 1.085666 2.144157 2.527268 3.930965 2.165847 14 H 4.345385 3.264994 2.013485 1.091779 5.618810 15 H 4.098950 2.764144 2.091780 1.098507 5.127639 16 H 3.936598 2.679138 2.087414 1.098093 4.950620 6 7 8 9 10 6 C 0.000000 7 C 1.392796 0.000000 8 C 2.429043 1.398796 0.000000 9 H 3.404930 2.151840 1.084278 0.000000 10 H 2.153745 1.087081 2.147625 2.461169 0.000000 11 H 1.086110 2.156641 3.413185 4.299679 2.487209 12 H 2.159854 3.396109 3.881675 4.965875 4.300023 13 H 3.415505 3.871034 3.398427 4.299872 4.958012 14 H 6.023511 5.293708 3.906337 3.641419 5.976534 15 H 5.181770 4.205951 2.846497 2.306781 4.709296 16 H 5.038577 4.127608 2.819526 2.408916 4.666562 11 12 13 14 15 11 H 0.000000 12 H 2.493863 0.000000 13 H 4.316419 2.491243 0.000000 14 H 7.101633 6.486268 4.392683 0.000000 15 H 6.206040 6.128296 4.523407 1.783108 0.000000 16 H 6.055181 5.926633 4.347743 1.787612 1.788862 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0288287 1.5594829 1.2015651 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1725577275 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.82D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000821 0.001782 0.000062 Rot= 1.000000 -0.000403 -0.000204 -0.000649 Ang= -0.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.771062580 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172888 0.000964833 -0.000550981 2 6 -0.000182685 -0.000895411 0.000589942 3 8 -0.000164252 -0.001149592 0.000302545 4 6 0.000147225 0.001073659 -0.000376385 5 6 -0.000005495 -0.000007515 0.000004324 6 6 0.000004668 -0.000002892 -0.000003282 7 6 0.000010235 0.000005233 0.000011269 8 6 -0.000003914 0.000004078 0.000001092 9 1 0.000018714 0.000003974 0.000005202 10 1 -0.000000047 0.000004919 -0.000002519 11 1 -0.000002348 -0.000002042 0.000005839 12 1 -0.000005939 -0.000003434 0.000006717 13 1 0.000000489 -0.000004327 0.000004741 14 1 0.000009064 -0.000001091 0.000009199 15 1 0.000002713 0.000001759 -0.000009979 16 1 -0.000001315 0.000007849 0.000002276 ------------------------------------------------------------------- Cartesian Forces: Max 0.001149592 RMS 0.000329301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001601304 RMS 0.000249054 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 54 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.44D-05 DEPred=-2.42D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.44D-02 DXNew= 6.1328D-01 1.9315D-01 Trust test= 1.01D+00 RLast= 6.44D-02 DXMaxT set to 3.65D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00823 0.01711 0.02009 0.02077 0.02155 Eigenvalues --- 0.02270 0.02469 0.02727 0.02780 0.02889 Eigenvalues --- 0.09874 0.10222 0.12115 0.12414 0.14712 Eigenvalues --- 0.14834 0.15705 0.15973 0.18889 0.19717 Eigenvalues --- 0.20620 0.20986 0.22273 0.24401 0.27695 Eigenvalues --- 0.33334 0.33562 0.33942 0.34642 0.35172 Eigenvalues --- 0.35181 0.35299 0.35448 0.35754 0.37875 Eigenvalues --- 0.40606 0.42303 0.45796 0.47931 0.49430 Eigenvalues --- 0.516671000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.75129147D-08 EMin= 8.22965558D-03 Quartic linear search produced a step of 0.01317. Iteration 1 RMS(Cart)= 0.00038844 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65089 -0.00002 0.00000 -0.00006 -0.00006 2.65083 R2 2.62729 0.00000 0.00000 0.00002 0.00002 2.62731 R3 2.05161 0.00000 0.00000 0.00000 0.00000 2.05162 R4 2.58399 -0.00002 0.00001 -0.00002 -0.00001 2.58398 R5 2.64515 -0.00001 0.00000 0.00001 0.00001 2.64516 R6 2.67958 0.00001 0.00000 0.00006 0.00006 2.67964 R7 2.06316 0.00001 0.00000 0.00002 0.00002 2.06318 R8 2.07588 0.00000 0.00000 0.00000 0.00000 2.07587 R9 2.07509 0.00000 0.00000 0.00000 -0.00001 2.07509 R10 2.64452 0.00000 0.00000 -0.00001 -0.00001 2.64451 R11 2.05408 0.00000 0.00000 -0.00001 -0.00001 2.05407 R12 2.63200 0.00001 0.00000 0.00003 0.00003 2.63203 R13 2.05245 0.00000 0.00000 0.00000 0.00000 2.05245 R14 2.64334 -0.00001 0.00000 -0.00004 -0.00004 2.64330 R15 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R16 2.04899 0.00001 0.00000 0.00002 0.00003 2.04901 A1 2.09455 -0.00001 0.00000 -0.00006 -0.00006 2.09449 A2 2.06729 0.00000 0.00000 0.00000 0.00001 2.06730 A3 2.12134 0.00001 0.00000 0.00005 0.00005 2.12139 A4 2.01854 0.00002 0.00001 0.00008 0.00009 2.01863 A5 2.09166 0.00002 0.00000 0.00007 0.00008 2.09173 A6 2.17298 -0.00005 -0.00001 -0.00016 -0.00017 2.17281 A7 2.06226 -0.00002 -0.00001 -0.00005 -0.00005 2.06221 A8 1.84939 0.00002 0.00000 0.00010 0.00010 1.84950 A9 1.95171 -0.00001 0.00001 -0.00008 -0.00006 1.95164 A10 1.94587 0.00000 -0.00001 0.00001 0.00000 1.94587 A11 1.90234 0.00000 -0.00002 0.00003 0.00001 1.90236 A12 1.90998 -0.00001 0.00002 -0.00005 -0.00003 1.90994 A13 1.90331 0.00000 0.00000 -0.00002 -0.00002 1.90329 A14 2.10411 0.00000 0.00000 0.00000 0.00000 2.10411 A15 2.08316 0.00000 0.00000 0.00001 0.00001 2.08318 A16 2.09590 0.00000 0.00000 -0.00001 -0.00001 2.09588 A17 2.08027 0.00001 0.00000 0.00003 0.00004 2.08031 A18 2.10130 0.00000 0.00000 -0.00001 -0.00001 2.10129 A19 2.10161 0.00000 0.00000 -0.00003 -0.00003 2.10158 A20 2.11092 -0.00001 0.00000 -0.00004 -0.00004 2.11088 A21 2.09551 0.00000 0.00000 -0.00001 -0.00001 2.09549 A22 2.07676 0.00001 0.00000 0.00005 0.00005 2.07681 A23 2.08481 -0.00001 0.00000 -0.00002 -0.00001 2.08480 A24 2.11102 -0.00001 -0.00001 -0.00008 -0.00009 2.11093 A25 2.08735 0.00002 0.00001 0.00010 0.00011 2.08745 D1 -3.13571 0.00024 0.00015 -0.00020 -0.00005 -3.13576 D2 0.01062 -0.00023 -0.00007 0.00004 -0.00003 0.01059 D3 0.00370 0.00027 0.00016 -0.00020 -0.00004 0.00366 D4 -3.13315 -0.00019 -0.00006 0.00003 -0.00003 -3.13318 D5 -0.00688 0.00009 0.00001 0.00000 0.00002 -0.00686 D6 3.14019 0.00006 0.00003 -0.00003 -0.00001 3.14018 D7 3.13696 0.00005 0.00001 0.00001 0.00002 3.13698 D8 0.00085 0.00003 0.00002 -0.00003 -0.00001 0.00084 D9 -2.95310 -0.00160 0.00000 0.00000 0.00000 -2.95310 D10 0.18351 -0.00111 0.00024 -0.00025 -0.00001 0.18349 D11 -0.00831 0.00023 0.00008 -0.00005 0.00003 -0.00828 D12 3.13724 0.00020 0.00009 -0.00009 0.00000 3.13724 D13 3.13846 -0.00028 -0.00016 0.00021 0.00004 3.13851 D14 0.00083 -0.00031 -0.00016 0.00017 0.00001 0.00084 D15 3.04375 -0.00001 -0.00041 -0.00051 -0.00092 3.04283 D16 -1.16885 0.00000 -0.00042 -0.00045 -0.00087 -1.16972 D17 0.96713 -0.00001 -0.00042 -0.00052 -0.00094 0.96618 D18 0.00084 0.00005 0.00003 -0.00003 0.00000 0.00084 D19 -3.13849 -0.00001 0.00001 0.00000 0.00001 -3.13849 D20 3.13692 0.00008 0.00002 0.00001 0.00003 3.13695 D21 -0.00242 0.00001 0.00000 0.00004 0.00003 -0.00238 D22 0.00145 -0.00005 -0.00002 0.00001 -0.00001 0.00144 D23 -3.13988 -0.00008 -0.00003 0.00001 -0.00002 -3.13990 D24 3.14079 0.00002 0.00001 -0.00002 -0.00001 3.14077 D25 -0.00054 -0.00002 -0.00001 -0.00002 -0.00003 -0.00057 D26 0.00231 -0.00009 -0.00004 0.00003 -0.00001 0.00230 D27 3.13999 -0.00007 -0.00004 0.00006 0.00002 3.14001 D28 -3.13955 -0.00006 -0.00002 0.00003 0.00001 -3.13954 D29 -0.00186 -0.00003 -0.00003 0.00006 0.00004 -0.00183 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001556 0.001800 YES RMS Displacement 0.000388 0.001200 YES Predicted change in Energy=-2.296478D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4028 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3903 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0857 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3674 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3998 -DE/DX = 0.0 ! ! R6 R(3,4) 1.418 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0918 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0985 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0981 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3994 -DE/DX = 0.0 ! ! R11 R(5,12) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3928 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0861 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3988 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0871 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0843 -DE/DX = 0.0 ! ! A1 A(2,1,5) 120.009 -DE/DX = 0.0 ! ! A2 A(2,1,13) 118.4471 -DE/DX = 0.0 ! ! A3 A(5,1,13) 121.5438 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.6536 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8431 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.5027 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.159 -DE/DX = 0.0 ! ! A8 A(3,4,14) 105.9625 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.8246 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.4901 -DE/DX = 0.0 ! ! A11 A(14,4,15) 108.9961 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.4336 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.0518 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.5567 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.3564 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0861 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.1909 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.3958 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.4132 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.9469 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0636 -DE/DX = 0.0 ! ! A22 A(8,7,10) 118.9895 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.4509 -DE/DX = 0.0 ! ! A24 A(2,8,9) 120.9526 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.5961 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -179.6632 -DE/DX = 0.0002 ! ! D2 D(5,1,2,8) 0.6084 -DE/DX = -0.0002 ! ! D3 D(13,1,2,3) 0.2121 -DE/DX = 0.0003 ! ! D4 D(13,1,2,8) -179.5164 -DE/DX = -0.0002 ! ! D5 D(2,1,5,6) -0.394 -DE/DX = 0.0001 ! ! D6 D(2,1,5,12) 179.9197 -DE/DX = 0.0001 ! ! D7 D(13,1,5,6) 179.7347 -DE/DX = 0.0001 ! ! D8 D(13,1,5,12) 0.0485 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -169.2 -DE/DX = -0.0016 ! ! D10 D(8,2,3,4) 10.5142 -DE/DX = -0.0011 ! ! D11 D(1,2,8,7) -0.4764 -DE/DX = 0.0002 ! ! D12 D(1,2,8,9) 179.7505 -DE/DX = 0.0002 ! ! D13 D(3,2,8,7) 179.8207 -DE/DX = -0.0003 ! ! D14 D(3,2,8,9) 0.0476 -DE/DX = -0.0003 ! ! D15 D(2,3,4,14) 174.3938 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -66.97 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 55.4122 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) 0.0483 -DE/DX = 0.0 ! ! D19 D(1,5,6,11) -179.8225 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.7322 -DE/DX = 0.0001 ! ! D21 D(12,5,6,11) -0.1386 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.0831 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) -179.9016 -DE/DX = -0.0001 ! ! D24 D(11,6,7,8) 179.9538 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.0309 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) 0.1322 -DE/DX = -0.0001 ! ! D27 D(6,7,8,9) 179.9084 -DE/DX = -0.0001 ! ! D28 D(10,7,8,2) -179.883 -DE/DX = -0.0001 ! ! D29 D(10,7,8,9) -0.1067 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01570761 RMS(Int)= 0.00480228 Iteration 2 RMS(Cart)= 0.00020665 RMS(Int)= 0.00479999 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00479999 Iteration 1 RMS(Cart)= 0.00642477 RMS(Int)= 0.00196101 Iteration 2 RMS(Cart)= 0.00262629 RMS(Int)= 0.00218508 Iteration 3 RMS(Cart)= 0.00107307 RMS(Int)= 0.00238512 Iteration 4 RMS(Cart)= 0.00043838 RMS(Int)= 0.00248022 Iteration 5 RMS(Cart)= 0.00017909 RMS(Int)= 0.00252099 Iteration 6 RMS(Cart)= 0.00007316 RMS(Int)= 0.00253795 Iteration 7 RMS(Cart)= 0.00002988 RMS(Int)= 0.00254492 Iteration 8 RMS(Cart)= 0.00001221 RMS(Int)= 0.00254778 Iteration 9 RMS(Cart)= 0.00000499 RMS(Int)= 0.00254895 Iteration 10 RMS(Cart)= 0.00000204 RMS(Int)= 0.00254942 Iteration 11 RMS(Cart)= 0.00000083 RMS(Int)= 0.00254962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.194762 -0.711656 -0.476730 2 6 0 0.279671 -0.088991 0.687337 3 8 0 1.625963 -0.187999 0.905123 4 6 0 2.121228 0.138770 2.193094 5 6 0 -1.550000 -0.670597 -0.784373 6 6 0 -2.453083 -0.021915 0.065304 7 6 0 -1.978505 0.582905 1.226701 8 6 0 -0.617701 0.552594 1.549016 9 1 0 -0.272165 1.029679 2.459342 10 1 0 -2.668155 1.086846 1.899137 11 1 0 -3.511730 0.005675 -0.175853 12 1 0 -1.905543 -1.153542 -1.690945 13 1 0 0.518936 -1.215617 -1.121194 14 1 0 3.185313 -0.105078 2.176428 15 1 0 2.002775 1.207734 2.417056 16 1 0 1.624000 -0.448807 2.976339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402801 0.000000 3 O 2.344947 1.367383 0.000000 4 C 3.635243 2.389667 1.418074 0.000000 5 C 1.390323 2.419068 3.629606 4.795654 0.000000 6 C 2.422716 2.803456 4.167913 5.047536 1.399392 7 C 2.785552 2.416964 3.699986 4.235443 2.408174 8 C 2.425046 1.399785 2.448899 2.843909 2.794652 9 H 3.414492 2.167014 2.738837 2.567671 3.878851 10 H 3.872599 3.397165 4.588327 4.891160 3.397072 11 H 3.406958 3.889574 5.253752 6.112269 2.162412 12 H 2.143910 3.400684 4.488138 5.742013 1.086977 13 H 1.085669 2.144136 2.527344 3.922526 2.165870 14 H 4.339596 3.265028 2.013620 1.091795 5.613319 15 H 4.109407 2.764509 2.091889 1.098578 5.138043 16 H 3.911608 2.678847 2.087573 1.098160 4.926096 6 7 8 9 10 6 C 0.000000 7 C 1.392793 0.000000 8 C 2.429009 1.398783 0.000000 9 H 3.404947 2.151884 1.084296 0.000000 10 H 2.153729 1.087081 2.147643 2.461273 0.000000 11 H 1.086118 2.156648 3.413165 4.299723 2.487194 12 H 2.159813 3.396061 3.881595 4.965809 4.299954 13 H 3.415494 3.870982 3.398313 4.299702 4.957952 14 H 6.021235 5.295311 3.910127 3.649913 5.980022 15 H 5.186274 4.202136 2.837181 2.282289 4.701111 16 H 5.027819 4.135662 2.839944 2.459400 4.684142 11 12 13 14 15 11 H 0.000000 12 H 2.493818 0.000000 13 H 4.316422 2.491298 0.000000 14 H 7.099006 6.478632 4.383740 0.000000 15 H 6.211110 6.142170 4.538020 1.783192 0.000000 16 H 6.043062 5.893884 4.312649 1.787654 1.788966 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0223037 1.5594593 1.2028257 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1706085930 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.82D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000508 0.014489 -0.005977 Rot= 0.999999 0.000401 -0.000531 -0.001069 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.770842045 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000265953 0.001691000 -0.000926967 2 6 -0.000764254 -0.002944547 0.001669103 3 8 0.000169428 -0.000889355 -0.000026751 4 6 0.000092912 0.001637189 -0.000370836 5 6 -0.000049631 0.000205419 -0.000169656 6 6 0.000024247 -0.000106754 -0.000017458 7 6 0.000071206 0.000149461 0.000029410 8 6 0.000063637 0.000333541 -0.000271954 9 1 0.000065282 -0.000016838 0.000040203 10 1 -0.000001310 0.000003018 0.000000731 11 1 -0.000000082 -0.000013504 0.000012782 12 1 -0.000018458 -0.000037695 0.000028112 13 1 -0.000008999 -0.000044571 0.000036606 14 1 0.000025708 0.000054348 -0.000006175 15 1 0.000282131 -0.000099968 0.000073333 16 1 -0.000217769 0.000079254 -0.000100483 ------------------------------------------------------------------- Cartesian Forces: Max 0.002944547 RMS 0.000644769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002548040 RMS 0.000417260 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 55 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00823 0.01711 0.02009 0.02077 0.02155 Eigenvalues --- 0.02270 0.02469 0.02727 0.02780 0.02889 Eigenvalues --- 0.09874 0.10222 0.12114 0.12414 0.14711 Eigenvalues --- 0.14834 0.15705 0.15973 0.18888 0.19718 Eigenvalues --- 0.20619 0.20979 0.22273 0.24404 0.27692 Eigenvalues --- 0.33332 0.33562 0.33941 0.34642 0.35172 Eigenvalues --- 0.35181 0.35299 0.35448 0.35753 0.37875 Eigenvalues --- 0.40605 0.42303 0.45796 0.47931 0.49429 Eigenvalues --- 0.516711000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.60956165D-05 EMin= 8.22960199D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00761461 RMS(Int)= 0.00006384 Iteration 2 RMS(Cart)= 0.00007384 RMS(Int)= 0.00001066 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001066 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65091 -0.00004 0.00000 -0.00042 -0.00041 2.65050 R2 2.62733 0.00006 0.00000 0.00033 0.00033 2.62766 R3 2.05162 -0.00001 0.00000 -0.00002 -0.00002 2.05160 R4 2.58398 0.00022 0.00000 0.00062 0.00062 2.58459 R5 2.64521 -0.00010 0.00000 -0.00008 -0.00007 2.64514 R6 2.67977 0.00009 0.00000 0.00051 0.00051 2.68028 R7 2.06319 0.00001 0.00000 0.00010 0.00010 2.06329 R8 2.07601 -0.00011 0.00000 -0.00013 -0.00013 2.07588 R9 2.07522 -0.00001 0.00000 -0.00032 -0.00032 2.07490 R10 2.64447 -0.00002 0.00000 -0.00016 -0.00016 2.64430 R11 2.05409 0.00000 0.00000 -0.00001 -0.00001 2.05408 R12 2.63200 0.00007 0.00000 0.00031 0.00030 2.63230 R13 2.05247 0.00000 0.00000 0.00000 0.00000 2.05247 R14 2.64332 -0.00006 0.00000 -0.00028 -0.00028 2.64303 R15 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R16 2.04902 0.00005 0.00000 0.00015 0.00015 2.04917 A1 2.09460 -0.00001 0.00000 -0.00025 -0.00023 2.09437 A2 2.06724 0.00000 0.00000 0.00022 0.00022 2.06746 A3 2.12134 0.00001 0.00000 0.00002 0.00002 2.12136 A4 2.01863 0.00026 0.00000 0.00141 0.00135 2.01999 A5 2.09145 0.00005 0.00000 0.00038 0.00035 2.09180 A6 2.17285 -0.00029 0.00000 -0.00141 -0.00146 2.17138 A7 2.06217 -0.00019 0.00000 -0.00092 -0.00092 2.06125 A8 1.84945 0.00001 0.00000 0.00021 0.00021 1.84966 A9 1.95166 0.00032 0.00000 0.00087 0.00087 1.95253 A10 1.94590 -0.00027 0.00000 -0.00085 -0.00085 1.94505 A11 1.90236 -0.00020 0.00000 -0.00128 -0.00128 1.90108 A12 1.90994 0.00016 0.00000 0.00105 0.00105 1.91099 A13 1.90330 -0.00002 0.00000 -0.00001 -0.00001 1.90329 A14 2.10411 -0.00004 0.00000 -0.00006 -0.00006 2.10405 A15 2.08319 0.00003 0.00000 0.00006 0.00006 2.08326 A16 2.09586 0.00001 0.00000 0.00000 0.00000 2.09586 A17 2.08025 0.00002 0.00000 0.00025 0.00024 2.08049 A18 2.10131 -0.00001 0.00000 -0.00010 -0.00010 2.10122 A19 2.10161 -0.00001 0.00000 -0.00014 -0.00014 2.10147 A20 2.11089 -0.00003 0.00000 -0.00033 -0.00033 2.11057 A21 2.09548 0.00001 0.00000 0.00004 0.00004 2.09552 A22 2.07681 0.00002 0.00000 0.00029 0.00029 2.07709 A23 2.08491 0.00002 0.00000 0.00011 0.00012 2.08502 A24 2.11086 -0.00007 0.00000 -0.00071 -0.00071 2.11014 A25 2.08741 0.00005 0.00000 0.00060 0.00059 2.08801 D1 3.13798 0.00066 0.00000 0.01159 0.01161 -3.13360 D2 0.01960 -0.00046 0.00000 -0.00543 -0.00543 0.01417 D3 -0.00717 0.00070 0.00000 0.01204 0.01205 0.00488 D4 -3.12555 -0.00041 0.00000 -0.00499 -0.00499 -3.13054 D5 -0.01034 0.00014 0.00000 0.00108 0.00108 -0.00926 D6 3.13773 0.00014 0.00000 0.00184 0.00184 3.13957 D7 3.13492 0.00010 0.00000 0.00062 0.00062 3.13554 D8 -0.00019 0.00009 0.00000 0.00138 0.00138 0.00119 D9 -2.89027 -0.00255 0.00000 0.00000 0.00000 -2.89027 D10 0.22689 -0.00137 0.00000 0.01795 0.01795 0.24483 D11 -0.01739 0.00048 0.00000 0.00644 0.00644 -0.01095 D12 3.12917 0.00045 0.00000 0.00654 0.00654 3.13571 D13 -3.13359 -0.00074 0.00000 -0.01223 -0.01221 3.13739 D14 0.01297 -0.00077 0.00000 -0.01212 -0.01211 0.00086 D15 3.04282 -0.00018 0.00000 -0.02962 -0.02962 3.01320 D16 -1.16974 -0.00024 0.00000 -0.03056 -0.03056 -1.20030 D17 0.96621 -0.00023 0.00000 -0.03056 -0.03056 0.93565 D18 -0.00107 0.00015 0.00000 0.00221 0.00221 0.00114 D19 -3.13796 0.00000 0.00000 0.00047 0.00047 -3.13749 D20 3.13400 0.00015 0.00000 0.00145 0.00145 3.13544 D21 -0.00289 0.00001 0.00000 -0.00030 -0.00030 -0.00319 D22 0.00323 -0.00012 0.00000 -0.00116 -0.00116 0.00207 D23 -3.13679 -0.00018 0.00000 -0.00250 -0.00250 -3.13929 D24 3.14012 0.00002 0.00000 0.00058 0.00058 3.14070 D25 0.00010 -0.00004 0.00000 -0.00076 -0.00076 -0.00066 D26 0.00603 -0.00020 0.00000 -0.00317 -0.00316 0.00286 D27 -3.14046 -0.00017 0.00000 -0.00327 -0.00327 3.13946 D28 -3.13712 -0.00013 0.00000 -0.00184 -0.00184 -3.13896 D29 -0.00043 -0.00010 0.00000 -0.00195 -0.00194 -0.00237 Item Value Threshold Converged? Maximum Force 0.000388 0.000450 YES RMS Force 0.000132 0.000300 YES Maximum Displacement 0.033826 0.001800 NO RMS Displacement 0.007612 0.001200 NO Predicted change in Energy=-2.313842D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.194698 -0.712095 -0.476865 2 6 0 0.278573 -0.094164 0.689931 3 8 0 1.626858 -0.180582 0.902735 4 6 0 2.121676 0.141678 2.192310 5 6 0 -1.549932 -0.669975 -0.785171 6 6 0 -2.453312 -0.023851 0.065995 7 6 0 -1.979128 0.579798 1.228352 8 6 0 -0.618433 0.549381 1.550467 9 1 0 -0.271863 1.027878 2.459752 10 1 0 -2.668888 1.083740 1.900671 11 1 0 -3.511878 0.004172 -0.175471 12 1 0 -1.905174 -1.150696 -1.693035 13 1 0 0.519409 -1.213632 -1.122751 14 1 0 3.181845 -0.119193 2.181263 15 1 0 2.020675 1.212949 2.413450 16 1 0 1.610512 -0.435409 2.974146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402582 0.000000 3 O 2.346033 1.367708 0.000000 4 C 3.635796 2.389517 1.418344 0.000000 5 C 1.390499 2.418866 3.630500 4.796340 0.000000 6 C 2.422750 2.803112 4.168032 5.047686 1.399306 7 C 2.785847 2.416886 3.699640 4.235299 2.408406 8 C 2.425067 1.399747 2.448210 2.843656 2.794588 9 H 3.414262 2.166617 2.736754 2.566302 3.878878 10 H 3.872895 3.397187 4.587790 4.891016 3.397252 11 H 3.406987 3.889230 5.253882 6.112465 2.162277 12 H 2.144101 3.400520 4.489365 5.742966 1.086971 13 H 1.085659 2.144068 2.529077 3.923488 2.166032 14 H 4.337997 3.263998 2.014047 1.091849 5.611845 15 H 4.119174 2.777406 2.092673 1.098511 5.150322 16 H 3.904461 2.666111 2.087091 1.097992 4.916899 6 7 8 9 10 6 C 0.000000 7 C 1.392952 0.000000 8 C 2.428793 1.398633 0.000000 9 H 3.405132 2.152179 1.084375 0.000000 10 H 2.153895 1.087078 2.147684 2.461995 0.000000 11 H 1.086118 2.156708 3.412938 4.300009 2.487261 12 H 2.159727 3.396260 3.881529 4.965836 4.300079 13 H 3.415519 3.871274 3.398381 4.299396 4.958249 14 H 6.019837 5.294550 3.909860 3.649853 5.979703 15 H 5.201613 4.219450 2.854812 2.300462 4.719283 16 H 5.014119 4.118732 2.822210 2.439087 4.666200 11 12 13 14 15 11 H 0.000000 12 H 2.493635 0.000000 13 H 4.316441 2.491543 0.000000 14 H 7.097559 6.477032 4.382108 0.000000 15 H 6.226781 6.153237 4.543877 1.782366 0.000000 16 H 6.029279 5.886787 4.310534 1.788224 1.788770 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0228748 1.5592803 1.2027280 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1619036456 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.82D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000739 0.001606 0.000106 Rot= 1.000000 -0.000365 -0.000180 -0.000617 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.770865406 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000209856 0.001274123 -0.000748650 2 6 -0.000232255 -0.001163969 0.000855131 3 8 -0.000167245 -0.001564106 0.000285904 4 6 0.000161776 0.001446630 -0.000426785 5 6 -0.000005345 -0.000009629 0.000004618 6 6 0.000004987 -0.000003209 -0.000003646 7 6 0.000010982 0.000005737 0.000010918 8 6 -0.000003591 0.000004534 0.000001058 9 1 0.000017855 0.000006509 0.000003741 10 1 -0.000000088 0.000006086 -0.000003956 11 1 -0.000002171 -0.000003050 0.000005515 12 1 -0.000005545 -0.000005571 0.000007609 13 1 0.000001038 -0.000006248 0.000005596 14 1 0.000007560 -0.000001289 0.000009421 15 1 0.000003071 0.000003699 -0.000010400 16 1 -0.000000882 0.000009751 0.000003926 ------------------------------------------------------------------- Cartesian Forces: Max 0.001564106 RMS 0.000438432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002119806 RMS 0.000329580 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 55 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.34D-05 DEPred=-2.31D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.20D-02 DXNew= 6.1328D-01 1.8601D-01 Trust test= 1.01D+00 RLast= 6.20D-02 DXMaxT set to 3.65D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00805 0.01711 0.02009 0.02077 0.02155 Eigenvalues --- 0.02271 0.02470 0.02737 0.02783 0.02907 Eigenvalues --- 0.09875 0.10221 0.12116 0.12412 0.14713 Eigenvalues --- 0.14832 0.15705 0.15973 0.18897 0.19723 Eigenvalues --- 0.20620 0.20982 0.22271 0.24401 0.27628 Eigenvalues --- 0.33332 0.33561 0.33940 0.34643 0.35172 Eigenvalues --- 0.35181 0.35299 0.35448 0.35744 0.37880 Eigenvalues --- 0.40604 0.42301 0.45796 0.47931 0.49431 Eigenvalues --- 0.516671000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.67571771D-08 EMin= 8.05456951D-03 Quartic linear search produced a step of 0.01519. Iteration 1 RMS(Cart)= 0.00041053 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65050 -0.00002 -0.00001 -0.00006 -0.00007 2.65043 R2 2.62766 0.00000 0.00001 0.00002 0.00002 2.62768 R3 2.05160 0.00000 0.00000 0.00000 0.00000 2.05160 R4 2.58459 -0.00001 0.00001 -0.00001 0.00000 2.58459 R5 2.64514 -0.00001 0.00000 0.00001 0.00001 2.64515 R6 2.68028 0.00001 0.00001 0.00005 0.00006 2.68034 R7 2.06329 0.00001 0.00000 0.00001 0.00002 2.06331 R8 2.07588 0.00000 0.00000 0.00000 0.00000 2.07588 R9 2.07490 0.00000 0.00000 0.00000 -0.00001 2.07490 R10 2.64430 0.00000 0.00000 -0.00001 -0.00001 2.64430 R11 2.05408 0.00000 0.00000 -0.00001 -0.00001 2.05407 R12 2.63230 0.00001 0.00000 0.00002 0.00003 2.63233 R13 2.05247 0.00000 0.00000 0.00000 0.00000 2.05247 R14 2.64303 -0.00001 0.00000 -0.00003 -0.00004 2.64299 R15 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R16 2.04917 0.00001 0.00000 0.00002 0.00003 2.04920 A1 2.09437 -0.00001 0.00000 -0.00006 -0.00006 2.09431 A2 2.06746 0.00000 0.00000 0.00000 0.00000 2.06746 A3 2.12136 0.00001 0.00000 0.00006 0.00006 2.12142 A4 2.01999 0.00002 0.00002 0.00006 0.00008 2.02006 A5 2.09180 0.00003 0.00001 0.00008 0.00009 2.09188 A6 2.17138 -0.00004 -0.00002 -0.00014 -0.00016 2.17122 A7 2.06125 -0.00002 -0.00001 -0.00004 -0.00005 2.06120 A8 1.84966 0.00002 0.00000 0.00009 0.00010 1.84976 A9 1.95253 -0.00001 0.00001 -0.00007 -0.00006 1.95247 A10 1.94505 0.00000 -0.00001 0.00003 0.00002 1.94507 A11 1.90108 0.00000 -0.00002 0.00003 0.00001 1.90110 A12 1.91099 -0.00001 0.00002 -0.00006 -0.00004 1.91094 A13 1.90329 0.00000 0.00000 -0.00002 -0.00002 1.90327 A14 2.10405 0.00000 0.00000 0.00000 0.00000 2.10405 A15 2.08326 0.00000 0.00000 0.00002 0.00002 2.08327 A16 2.09586 0.00000 0.00000 -0.00001 -0.00001 2.09585 A17 2.08049 0.00001 0.00000 0.00004 0.00004 2.08053 A18 2.10122 0.00000 0.00000 -0.00001 -0.00001 2.10120 A19 2.10147 0.00000 0.00000 -0.00003 -0.00003 2.10145 A20 2.11057 -0.00001 0.00000 -0.00003 -0.00004 2.11053 A21 2.09552 0.00000 0.00000 -0.00002 -0.00001 2.09551 A22 2.07709 0.00001 0.00000 0.00005 0.00005 2.07715 A23 2.08502 -0.00001 0.00000 -0.00002 -0.00002 2.08500 A24 2.11014 -0.00001 -0.00001 -0.00007 -0.00008 2.11006 A25 2.08801 0.00002 0.00001 0.00010 0.00010 2.08811 D1 -3.13360 0.00032 0.00018 -0.00022 -0.00005 -3.13365 D2 0.01417 -0.00030 -0.00008 0.00002 -0.00007 0.01410 D3 0.00488 0.00036 0.00018 -0.00022 -0.00003 0.00485 D4 -3.13054 -0.00026 -0.00008 0.00002 -0.00005 -3.13059 D5 -0.00926 0.00012 0.00002 0.00002 0.00003 -0.00922 D6 3.13957 0.00008 0.00003 -0.00002 0.00000 3.13958 D7 3.13554 0.00007 0.00001 0.00001 0.00002 3.13556 D8 0.00119 0.00003 0.00002 -0.00003 -0.00001 0.00118 D9 -2.89027 -0.00212 0.00000 0.00000 0.00000 -2.89027 D10 0.24483 -0.00147 0.00027 -0.00025 0.00002 0.24486 D11 -0.01095 0.00031 0.00010 -0.00004 0.00006 -0.01089 D12 3.13571 0.00027 0.00010 -0.00006 0.00004 3.13575 D13 3.13739 -0.00037 -0.00019 0.00022 0.00004 3.13742 D14 0.00086 -0.00041 -0.00018 0.00021 0.00002 0.00088 D15 3.01320 -0.00001 -0.00045 -0.00056 -0.00101 3.01219 D16 -1.20030 0.00000 -0.00046 -0.00051 -0.00097 -1.20127 D17 0.93565 -0.00001 -0.00046 -0.00057 -0.00103 0.93462 D18 0.00114 0.00006 0.00003 -0.00003 0.00001 0.00115 D19 -3.13749 -0.00002 0.00001 0.00000 0.00001 -3.13748 D20 3.13544 0.00010 0.00002 0.00002 0.00004 3.13548 D21 -0.00319 0.00002 0.00000 0.00005 0.00004 -0.00315 D22 0.00207 -0.00006 -0.00002 0.00000 -0.00002 0.00205 D23 -3.13929 -0.00010 -0.00004 -0.00001 -0.00004 -3.13934 D24 3.14070 0.00002 0.00001 -0.00003 -0.00002 3.14068 D25 -0.00066 -0.00002 -0.00001 -0.00004 -0.00005 -0.00071 D26 0.00286 -0.00013 -0.00005 0.00003 -0.00002 0.00285 D27 3.13946 -0.00009 -0.00005 0.00005 0.00000 3.13945 D28 -3.13896 -0.00008 -0.00003 0.00004 0.00001 -3.13895 D29 -0.00237 -0.00005 -0.00003 0.00005 0.00002 -0.00234 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001603 0.001800 YES RMS Displacement 0.000411 0.001200 YES Predicted change in Energy=-2.409340D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4026 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3905 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0857 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3677 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3997 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4183 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0918 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0985 -DE/DX = 0.0 ! ! R9 R(4,16) 1.098 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3993 -DE/DX = 0.0 ! ! R11 R(5,12) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.393 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0861 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3986 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0871 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0844 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.9984 -DE/DX = 0.0 ! ! A2 A(2,1,13) 118.4565 -DE/DX = 0.0 ! ! A3 A(5,1,13) 121.5449 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.7366 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8511 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.4112 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.1009 -DE/DX = 0.0 ! ! A8 A(3,4,14) 105.9777 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.8718 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.4434 -DE/DX = 0.0 ! ! A11 A(14,4,15) 108.924 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.4914 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.0506 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.5531 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.3617 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0839 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.2034 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.3908 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.4055 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.9266 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0647 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.0087 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.4631 -DE/DX = 0.0 ! ! A24 A(2,8,9) 120.9023 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.634 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -179.5421 -DE/DX = 0.0003 ! ! D2 D(5,1,2,8) 0.8118 -DE/DX = -0.0003 ! ! D3 D(13,1,2,3) 0.2797 -DE/DX = 0.0004 ! ! D4 D(13,1,2,8) -179.3665 -DE/DX = -0.0003 ! ! D5 D(2,1,5,6) -0.5304 -DE/DX = 0.0001 ! ! D6 D(2,1,5,12) 179.8843 -DE/DX = 0.0001 ! ! D7 D(13,1,5,6) 179.6535 -DE/DX = 0.0001 ! ! D8 D(13,1,5,12) 0.0682 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -165.6 -DE/DX = -0.0021 ! ! D10 D(8,2,3,4) 14.028 -DE/DX = -0.0015 ! ! D11 D(1,2,8,7) -0.6273 -DE/DX = 0.0003 ! ! D12 D(1,2,8,9) 179.663 -DE/DX = 0.0003 ! ! D13 D(3,2,8,7) 179.7591 -DE/DX = -0.0004 ! ! D14 D(3,2,8,9) 0.0493 -DE/DX = -0.0004 ! ! D15 D(2,3,4,14) 172.6436 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -68.7722 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 53.6086 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) 0.0653 -DE/DX = 0.0001 ! ! D19 D(1,5,6,11) -179.765 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.6476 -DE/DX = 0.0001 ! ! D21 D(12,5,6,11) -0.1827 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.1185 -DE/DX = -0.0001 ! ! D23 D(5,6,7,10) -179.8682 -DE/DX = -0.0001 ! ! D24 D(11,6,7,8) 179.9488 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.0378 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) 0.164 -DE/DX = -0.0001 ! ! D27 D(6,7,8,9) 179.8775 -DE/DX = -0.0001 ! ! D28 D(10,7,8,2) -179.8492 -DE/DX = -0.0001 ! ! D29 D(10,7,8,9) -0.1357 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01573173 RMS(Int)= 0.00480241 Iteration 2 RMS(Cart)= 0.00020574 RMS(Int)= 0.00480012 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00480012 Iteration 1 RMS(Cart)= 0.00643645 RMS(Int)= 0.00196118 Iteration 2 RMS(Cart)= 0.00263145 RMS(Int)= 0.00218527 Iteration 3 RMS(Cart)= 0.00107528 RMS(Int)= 0.00238535 Iteration 4 RMS(Cart)= 0.00043932 RMS(Int)= 0.00248047 Iteration 5 RMS(Cart)= 0.00017948 RMS(Int)= 0.00252125 Iteration 6 RMS(Cart)= 0.00007332 RMS(Int)= 0.00253821 Iteration 7 RMS(Cart)= 0.00002995 RMS(Int)= 0.00254519 Iteration 8 RMS(Cart)= 0.00001224 RMS(Int)= 0.00254805 Iteration 9 RMS(Cart)= 0.00000500 RMS(Int)= 0.00254922 Iteration 10 RMS(Cart)= 0.00000204 RMS(Int)= 0.00254970 Iteration 11 RMS(Cart)= 0.00000083 RMS(Int)= 0.00254989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.191765 -0.705098 -0.475884 2 6 0 0.282491 -0.064233 0.678082 3 8 0 1.631115 -0.145294 0.890829 4 6 0 2.119301 0.127108 2.194456 5 6 0 -1.549007 -0.679800 -0.777223 6 6 0 -2.453885 -0.031389 0.070559 7 6 0 -1.979485 0.589647 1.223627 8 6 0 -0.616868 0.576082 1.538623 9 1 0 -0.270411 1.065760 2.442002 10 1 0 -2.670757 1.093151 1.894720 11 1 0 -3.514032 -0.016933 -0.165130 12 1 0 -1.904699 -1.176297 -1.676386 13 1 0 0.523361 -1.209705 -1.118246 14 1 0 3.182028 -0.122750 2.175766 15 1 0 2.007122 1.187143 2.460214 16 1 0 1.611735 -0.487393 2.949769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402592 0.000000 3 O 2.346098 1.367707 0.000000 4 C 3.628265 2.389534 1.418440 0.000000 5 C 1.390522 2.418929 3.630602 4.789411 0.000000 6 C 2.422740 2.803197 4.168098 5.044808 1.399276 7 C 2.785794 2.416963 3.699639 4.237511 2.408362 8 C 2.424948 1.399779 2.448152 2.849266 2.794506 9 H 3.414116 2.166564 2.736530 2.579355 3.878814 10 H 3.872837 3.397266 4.587771 4.895685 3.397198 11 H 3.406993 3.889323 5.253958 6.109242 2.162261 12 H 2.144150 3.400589 4.489493 5.733661 1.086978 13 H 1.085662 2.144043 2.529125 3.912555 2.166058 14 H 4.330456 3.264016 2.014175 1.091864 5.604743 15 H 4.127511 2.777821 2.092783 1.098583 5.158733 16 H 3.877513 2.665805 2.087257 1.098058 4.890581 6 7 8 9 10 6 C 0.000000 7 C 1.392949 0.000000 8 C 2.428758 1.398618 0.000000 9 H 3.405149 2.152221 1.084394 0.000000 10 H 2.153877 1.087078 2.147702 2.462098 0.000000 11 H 1.086127 2.156715 3.412917 4.300051 2.487244 12 H 2.159684 3.396208 3.881446 4.965767 4.300004 13 H 3.415506 3.871211 3.398251 4.299208 4.958175 14 H 6.016955 5.296725 3.914834 3.660980 5.984353 15 H 5.205368 4.216537 2.847463 2.280838 4.712872 16 H 5.002704 4.127522 2.844113 2.492506 4.685187 11 12 13 14 15 11 H 0.000000 12 H 2.493586 0.000000 13 H 4.316443 2.491609 0.000000 14 H 7.094238 6.467135 4.370411 0.000000 15 H 6.231001 6.164386 4.555415 1.782451 0.000000 16 H 6.016429 5.851599 4.272592 1.788258 1.788872 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0147174 1.5592208 1.2043204 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1593829164 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.82D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000398 0.014681 -0.005325 Rot= 0.999999 0.000407 -0.000496 -0.001073 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.770592414 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000278690 0.001990174 -0.001111249 2 6 -0.000831633 -0.003220493 0.001922990 3 8 0.000228183 -0.001272682 -0.000109080 4 6 0.000067712 0.001999279 -0.000346406 5 6 -0.000080201 0.000193515 -0.000178032 6 6 0.000037764 -0.000118220 -0.000031060 7 6 0.000078854 0.000154858 0.000049743 8 6 0.000064403 0.000342733 -0.000300467 9 1 0.000085922 -0.000009893 0.000041228 10 1 -0.000002562 0.000003933 -0.000000722 11 1 0.000000342 -0.000011799 0.000011260 12 1 -0.000020627 -0.000037897 0.000027177 13 1 -0.000007723 -0.000041723 0.000038204 14 1 0.000029258 0.000051766 0.000001819 15 1 0.000261057 -0.000103442 0.000073934 16 1 -0.000189438 0.000079889 -0.000089338 ------------------------------------------------------------------- Cartesian Forces: Max 0.003220493 RMS 0.000740632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003015308 RMS 0.000489017 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 56 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00805 0.01711 0.02009 0.02077 0.02155 Eigenvalues --- 0.02271 0.02470 0.02737 0.02783 0.02907 Eigenvalues --- 0.09875 0.10220 0.12116 0.12412 0.14712 Eigenvalues --- 0.14832 0.15705 0.15973 0.18897 0.19724 Eigenvalues --- 0.20619 0.20975 0.22271 0.24403 0.27625 Eigenvalues --- 0.33330 0.33561 0.33939 0.34643 0.35172 Eigenvalues --- 0.35181 0.35299 0.35448 0.35743 0.37881 Eigenvalues --- 0.40603 0.42300 0.45795 0.47931 0.49430 Eigenvalues --- 0.516711000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.44478272D-05 EMin= 8.05449258D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00701466 RMS(Int)= 0.00005485 Iteration 2 RMS(Cart)= 0.00006548 RMS(Int)= 0.00001112 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001112 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65051 -0.00004 0.00000 -0.00052 -0.00051 2.65000 R2 2.62771 0.00008 0.00000 0.00042 0.00042 2.62813 R3 2.05160 -0.00001 0.00000 -0.00002 -0.00002 2.05158 R4 2.58459 0.00027 0.00000 0.00078 0.00078 2.58537 R5 2.64520 -0.00013 0.00000 -0.00008 -0.00008 2.64512 R6 2.68046 0.00012 0.00000 0.00066 0.00066 2.68113 R7 2.06332 0.00002 0.00000 0.00013 0.00013 2.06345 R8 2.07602 -0.00011 0.00000 -0.00015 -0.00015 2.07587 R9 2.07503 -0.00001 0.00000 -0.00033 -0.00033 2.07470 R10 2.64425 -0.00002 0.00000 -0.00021 -0.00022 2.64403 R11 2.05409 0.00000 0.00000 -0.00001 -0.00001 2.05408 R12 2.63229 0.00009 0.00000 0.00038 0.00038 2.63267 R13 2.05248 0.00000 0.00000 0.00000 0.00000 2.05249 R14 2.64300 -0.00007 0.00000 -0.00035 -0.00035 2.64265 R15 2.05428 0.00000 0.00000 -0.00001 -0.00001 2.05427 R16 2.04921 0.00006 0.00000 0.00019 0.00019 2.04939 A1 2.09442 -0.00001 0.00000 -0.00028 -0.00027 2.09415 A2 2.06740 0.00000 0.00000 0.00026 0.00025 2.06765 A3 2.12136 0.00002 0.00000 0.00002 0.00002 2.12138 A4 2.02007 0.00035 0.00000 0.00177 0.00171 2.02178 A5 2.09158 0.00006 0.00000 0.00043 0.00040 2.09198 A6 2.17125 -0.00037 0.00000 -0.00180 -0.00185 2.16940 A7 2.06116 -0.00025 0.00000 -0.00115 -0.00115 2.06001 A8 1.84971 0.00001 0.00000 0.00028 0.00028 1.84999 A9 1.95249 0.00031 0.00000 0.00082 0.00082 1.95330 A10 1.94510 -0.00024 0.00000 -0.00075 -0.00075 1.94435 A11 1.90110 -0.00019 0.00000 -0.00125 -0.00125 1.89986 A12 1.91093 0.00013 0.00000 0.00090 0.00090 1.91184 A13 1.90327 -0.00003 0.00000 0.00000 0.00000 1.90327 A14 2.10404 -0.00005 0.00000 -0.00009 -0.00009 2.10395 A15 2.08329 0.00004 0.00000 0.00009 0.00009 2.08338 A16 2.09582 0.00002 0.00000 0.00000 0.00000 2.09582 A17 2.08047 0.00003 0.00000 0.00031 0.00030 2.08077 A18 2.10122 -0.00001 0.00000 -0.00012 -0.00012 2.10111 A19 2.10148 -0.00002 0.00000 -0.00018 -0.00018 2.10130 A20 2.11054 -0.00004 0.00000 -0.00041 -0.00041 2.11013 A21 2.09550 0.00002 0.00000 0.00004 0.00004 2.09554 A22 2.07714 0.00002 0.00000 0.00037 0.00037 2.07751 A23 2.08511 0.00003 0.00000 0.00015 0.00016 2.08528 A24 2.10998 -0.00009 0.00000 -0.00091 -0.00092 2.10907 A25 2.08807 0.00006 0.00000 0.00076 0.00076 2.08883 D1 3.14007 0.00073 0.00000 0.01155 0.01157 -3.13154 D2 0.02312 -0.00053 0.00000 -0.00561 -0.00561 0.01750 D3 -0.00599 0.00078 0.00000 0.01197 0.01198 0.00599 D4 -3.12295 -0.00048 0.00000 -0.00520 -0.00520 -3.12815 D5 -0.01271 0.00017 0.00000 0.00115 0.00116 -0.01155 D6 3.13712 0.00015 0.00000 0.00181 0.00181 3.13893 D7 3.13350 0.00011 0.00000 0.00073 0.00073 3.13423 D8 0.00014 0.00010 0.00000 0.00138 0.00139 0.00153 D9 -2.82743 -0.00302 0.00000 0.00000 0.00000 -2.82743 D10 0.28825 -0.00168 0.00000 0.01809 0.01808 0.30634 D11 -0.01999 0.00056 0.00000 0.00664 0.00664 -0.01335 D12 3.12769 0.00052 0.00000 0.00653 0.00653 3.13422 D13 -3.13468 -0.00083 0.00000 -0.01216 -0.01214 3.13636 D14 0.01300 -0.00087 0.00000 -0.01226 -0.01225 0.00075 D15 3.01218 -0.00017 0.00000 -0.02804 -0.02804 2.98414 D16 -1.20129 -0.00022 0.00000 -0.02893 -0.02893 -1.23022 D17 0.93464 -0.00020 0.00000 -0.02889 -0.02889 0.90574 D18 -0.00077 0.00016 0.00000 0.00222 0.00222 0.00145 D19 -3.13695 0.00000 0.00000 0.00042 0.00042 -3.13654 D20 3.13253 0.00018 0.00000 0.00156 0.00156 3.13409 D21 -0.00366 0.00001 0.00000 -0.00024 -0.00024 -0.00390 D22 0.00384 -0.00013 0.00000 -0.00114 -0.00115 0.00269 D23 -3.13623 -0.00021 0.00000 -0.00253 -0.00252 -3.13875 D24 3.14003 0.00003 0.00000 0.00066 0.00065 3.14068 D25 -0.00004 -0.00004 0.00000 -0.00073 -0.00072 -0.00076 D26 0.00657 -0.00023 0.00000 -0.00329 -0.00329 0.00329 D27 -3.14103 -0.00019 0.00000 -0.00319 -0.00318 3.13897 D28 -3.13653 -0.00015 0.00000 -0.00192 -0.00192 -3.13845 D29 -0.00095 -0.00011 0.00000 -0.00182 -0.00182 -0.00277 Item Value Threshold Converged? Maximum Force 0.000401 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.031185 0.001800 NO RMS Displacement 0.007012 0.001200 NO Predicted change in Energy=-2.230637D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.191730 -0.705733 -0.476010 2 6 0 0.281386 -0.069554 0.680684 3 8 0 1.631848 -0.137915 0.888828 4 6 0 2.119715 0.129931 2.193900 5 6 0 -1.549022 -0.679296 -0.778058 6 6 0 -2.454076 -0.033236 0.071140 7 6 0 -1.980048 0.586788 1.225146 8 6 0 -0.617568 0.573022 1.539894 9 1 0 -0.269859 1.064087 2.442157 10 1 0 -2.671424 1.090454 1.896004 11 1 0 -3.514138 -0.018241 -0.164906 12 1 0 -1.904484 -1.173576 -1.678525 13 1 0 0.523748 -1.207998 -1.119796 14 1 0 3.178753 -0.135687 2.179653 15 1 0 2.023624 1.191977 2.457595 16 1 0 1.599518 -0.475024 2.948074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402321 0.000000 3 O 2.347475 1.368117 0.000000 4 C 3.628985 2.389366 1.418791 0.000000 5 C 1.390746 2.418700 3.631740 4.790304 0.000000 6 C 2.422774 2.802787 4.168254 5.045026 1.399161 7 C 2.786148 2.416879 3.699202 4.237365 2.408646 8 C 2.424958 1.399738 2.447282 2.848995 2.794425 9 H 3.413805 2.166056 2.733885 2.577663 3.878843 10 H 3.873193 3.397309 4.587095 4.895545 3.397412 11 H 3.407026 3.888915 5.254127 6.109519 2.162089 12 H 2.144399 3.400406 4.491051 5.734892 1.086972 13 H 1.085652 2.143951 2.531311 3.913789 2.166262 14 H 4.328701 3.262823 2.014733 1.091933 5.603162 15 H 4.137044 2.790030 2.093593 1.098504 5.170581 16 H 3.871194 2.653853 2.086907 1.097886 4.882529 6 7 8 9 10 6 C 0.000000 7 C 1.393147 0.000000 8 C 2.428487 1.398430 0.000000 9 H 3.405384 2.152597 1.084492 0.000000 10 H 2.154077 1.087075 2.147760 2.463025 0.000000 11 H 1.086129 2.156789 3.412632 4.300414 2.487312 12 H 2.159573 3.396453 3.881363 4.965798 4.300150 13 H 3.415528 3.871563 3.398322 4.298802 4.958534 14 H 6.015404 5.295874 3.914539 3.660778 5.984016 15 H 5.219780 4.232561 2.863769 2.297098 4.729605 16 H 4.990345 4.112082 2.827869 2.473739 4.668888 11 12 13 14 15 11 H 0.000000 12 H 2.493357 0.000000 13 H 4.316464 2.491922 0.000000 14 H 7.092640 6.465451 4.368669 0.000000 15 H 6.245715 6.175222 4.561495 1.781647 0.000000 16 H 6.004063 5.845633 4.271077 1.788743 1.788667 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0154328 1.5589733 1.2041898 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1472598046 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.81D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000689 0.001448 0.000166 Rot= 1.000000 -0.000327 -0.000156 -0.000586 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.770614953 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000235475 0.001559732 -0.000941410 2 6 -0.000273770 -0.001409630 0.001134931 3 8 -0.000148683 -0.001960672 0.000206902 4 6 0.000157810 0.001801619 -0.000433764 5 6 -0.000006040 -0.000011141 0.000004348 6 6 0.000004807 -0.000003628 -0.000004290 7 6 0.000011052 0.000006510 0.000010695 8 6 -0.000000907 0.000005424 0.000001087 9 1 0.000017935 0.000008930 0.000001583 10 1 -0.000000020 0.000007413 -0.000005247 11 1 -0.000001942 -0.000003542 0.000004892 12 1 -0.000004899 -0.000007523 0.000008315 13 1 0.000001241 -0.000008186 0.000006398 14 1 0.000006214 -0.000001475 0.000009711 15 1 0.000002461 0.000005719 -0.000009864 16 1 -0.000000734 0.000010451 0.000005711 ------------------------------------------------------------------- Cartesian Forces: Max 0.001960672 RMS 0.000541878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002601187 RMS 0.000404385 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 56 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.25D-05 DEPred=-2.23D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.98D-02 DXNew= 6.1328D-01 1.7931D-01 Trust test= 1.01D+00 RLast= 5.98D-02 DXMaxT set to 3.65D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00789 0.01712 0.02010 0.02077 0.02155 Eigenvalues --- 0.02272 0.02470 0.02744 0.02787 0.02926 Eigenvalues --- 0.09875 0.10220 0.12118 0.12409 0.14714 Eigenvalues --- 0.14829 0.15705 0.15973 0.18905 0.19731 Eigenvalues --- 0.20620 0.20979 0.22267 0.24400 0.27534 Eigenvalues --- 0.33327 0.33559 0.33938 0.34644 0.35172 Eigenvalues --- 0.35181 0.35299 0.35448 0.35731 0.37885 Eigenvalues --- 0.40603 0.42298 0.45795 0.47931 0.49431 Eigenvalues --- 0.516651000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.46459145D-08 EMin= 7.89198372D-03 Quartic linear search produced a step of 0.01579. Iteration 1 RMS(Cart)= 0.00039107 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65000 -0.00002 -0.00001 -0.00006 -0.00007 2.64993 R2 2.62813 0.00000 0.00001 0.00002 0.00002 2.62815 R3 2.05158 0.00000 0.00000 0.00000 0.00000 2.05159 R4 2.58537 -0.00001 0.00001 -0.00001 0.00000 2.58537 R5 2.64512 -0.00001 0.00000 0.00000 0.00000 2.64512 R6 2.68113 0.00001 0.00001 0.00004 0.00005 2.68118 R7 2.06345 0.00001 0.00000 0.00001 0.00001 2.06347 R8 2.07587 0.00000 0.00000 0.00000 0.00000 2.07587 R9 2.07470 0.00000 -0.00001 0.00000 0.00000 2.07470 R10 2.64403 0.00000 0.00000 0.00000 -0.00001 2.64402 R11 2.05408 0.00000 0.00000 -0.00001 -0.00001 2.05407 R12 2.63267 0.00001 0.00001 0.00003 0.00003 2.63270 R13 2.05249 0.00000 0.00000 0.00000 0.00000 2.05249 R14 2.64265 -0.00001 -0.00001 -0.00003 -0.00004 2.64261 R15 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R16 2.04939 0.00001 0.00000 0.00002 0.00002 2.04942 A1 2.09415 -0.00001 0.00000 -0.00006 -0.00006 2.09408 A2 2.06765 0.00000 0.00000 0.00000 0.00001 2.06766 A3 2.12138 0.00001 0.00000 0.00006 0.00006 2.12144 A4 2.02178 0.00002 0.00003 0.00005 0.00008 2.02186 A5 2.09198 0.00003 0.00001 0.00009 0.00009 2.09207 A6 2.16940 -0.00004 -0.00003 -0.00014 -0.00017 2.16923 A7 2.06001 -0.00003 -0.00002 -0.00005 -0.00007 2.05995 A8 1.84999 0.00002 0.00000 0.00009 0.00009 1.85008 A9 1.95330 -0.00001 0.00001 -0.00007 -0.00005 1.95325 A10 1.94435 0.00000 -0.00001 0.00003 0.00002 1.94437 A11 1.89986 0.00000 -0.00002 0.00003 0.00001 1.89987 A12 1.91184 -0.00001 0.00001 -0.00006 -0.00005 1.91179 A13 1.90327 0.00000 0.00000 -0.00002 -0.00002 1.90325 A14 2.10395 0.00000 0.00000 0.00000 -0.00001 2.10395 A15 2.08338 0.00000 0.00000 0.00001 0.00002 2.08339 A16 2.09582 0.00000 0.00000 -0.00001 -0.00001 2.09581 A17 2.08077 0.00001 0.00000 0.00004 0.00004 2.08081 A18 2.10111 0.00000 0.00000 -0.00001 -0.00001 2.10109 A19 2.10130 0.00000 0.00000 -0.00002 -0.00003 2.10127 A20 2.11013 -0.00001 -0.00001 -0.00003 -0.00004 2.11009 A21 2.09554 0.00000 0.00000 -0.00001 -0.00001 2.09553 A22 2.07751 0.00001 0.00001 0.00005 0.00005 2.07757 A23 2.08528 -0.00001 0.00000 -0.00003 -0.00003 2.08525 A24 2.10907 -0.00001 -0.00001 -0.00007 -0.00008 2.10898 A25 2.08883 0.00002 0.00001 0.00009 0.00011 2.08894 D1 -3.13154 0.00039 0.00018 -0.00023 -0.00005 -3.13159 D2 0.01750 -0.00037 -0.00009 -0.00002 -0.00011 0.01740 D3 0.00599 0.00045 0.00019 -0.00020 -0.00002 0.00598 D4 -3.12815 -0.00032 -0.00008 0.00001 -0.00008 -3.12823 D5 -0.01155 0.00015 0.00002 0.00003 0.00005 -0.01150 D6 3.13893 0.00010 0.00003 -0.00001 0.00002 3.13895 D7 3.13423 0.00009 0.00001 0.00001 0.00002 3.13425 D8 0.00153 0.00004 0.00002 -0.00003 -0.00001 0.00152 D9 -2.82743 -0.00260 0.00000 0.00000 0.00000 -2.82743 D10 0.30634 -0.00180 0.00029 -0.00022 0.00006 0.30640 D11 -0.01335 0.00038 0.00010 -0.00001 0.00009 -0.01326 D12 3.13422 0.00033 0.00010 -0.00001 0.00009 3.13431 D13 3.13636 -0.00046 -0.00019 0.00022 0.00003 3.13639 D14 0.00075 -0.00050 -0.00019 0.00022 0.00003 0.00077 D15 2.98414 -0.00001 -0.00044 -0.00054 -0.00098 2.98316 D16 -1.23022 0.00000 -0.00046 -0.00048 -0.00094 -1.23116 D17 0.90574 -0.00001 -0.00046 -0.00053 -0.00099 0.90475 D18 0.00145 0.00008 0.00004 -0.00002 0.00002 0.00147 D19 -3.13654 -0.00002 0.00001 0.00001 0.00001 -3.13652 D20 3.13409 0.00012 0.00002 0.00002 0.00005 3.13414 D21 -0.00390 0.00002 0.00000 0.00005 0.00004 -0.00385 D22 0.00269 -0.00007 -0.00002 -0.00001 -0.00003 0.00266 D23 -3.13875 -0.00013 -0.00004 -0.00002 -0.00006 -3.13882 D24 3.14068 0.00003 0.00001 -0.00003 -0.00002 3.14066 D25 -0.00076 -0.00003 -0.00001 -0.00005 -0.00006 -0.00082 D26 0.00329 -0.00015 -0.00005 0.00002 -0.00003 0.00326 D27 3.13897 -0.00011 -0.00005 0.00002 -0.00003 3.13894 D28 -3.13845 -0.00010 -0.00003 0.00004 0.00001 -3.13844 D29 -0.00277 -0.00006 -0.00003 0.00004 0.00001 -0.00276 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001547 0.001800 YES RMS Displacement 0.000391 0.001200 YES Predicted change in Energy=-2.379069D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4023 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3907 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0857 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3681 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3997 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4188 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0919 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0985 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0979 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3992 -DE/DX = 0.0 ! ! R11 R(5,12) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3931 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0861 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3984 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0871 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0845 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.9857 -DE/DX = 0.0 ! ! A2 A(2,1,13) 118.4678 -DE/DX = 0.0 ! ! A3 A(5,1,13) 121.5461 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.8394 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8615 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.2977 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.0301 -DE/DX = 0.0 ! ! A8 A(3,4,14) 105.9965 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.9161 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.4028 -DE/DX = 0.0 ! ! A11 A(14,4,15) 108.8537 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.5402 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.0495 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.5477 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.3688 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0815 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.2194 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.3845 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.3957 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.9017 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0655 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.0328 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.4775 -DE/DX = 0.0 ! ! A24 A(2,8,9) 120.8405 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.6811 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -179.424 -DE/DX = 0.0004 ! ! D2 D(5,1,2,8) 1.0029 -DE/DX = -0.0004 ! ! D3 D(13,1,2,3) 0.3432 -DE/DX = 0.0004 ! ! D4 D(13,1,2,8) -179.2298 -DE/DX = -0.0003 ! ! D5 D(2,1,5,6) -0.6617 -DE/DX = 0.0001 ! ! D6 D(2,1,5,12) 179.8477 -DE/DX = 0.0001 ! ! D7 D(13,1,5,6) 179.5784 -DE/DX = 0.0001 ! ! D8 D(13,1,5,12) 0.0878 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -162.0 -DE/DX = -0.0026 ! ! D10 D(8,2,3,4) 17.5519 -DE/DX = -0.0018 ! ! D11 D(1,2,8,7) -0.765 -DE/DX = 0.0004 ! ! D12 D(1,2,8,9) 179.5776 -DE/DX = 0.0003 ! ! D13 D(3,2,8,7) 179.7001 -DE/DX = -0.0005 ! ! D14 D(3,2,8,9) 0.0427 -DE/DX = -0.0005 ! ! D15 D(2,3,4,14) 170.9784 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -70.4867 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 51.8953 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) 0.0832 -DE/DX = 0.0001 ! ! D19 D(1,5,6,11) -179.7103 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.5702 -DE/DX = 0.0001 ! ! D21 D(12,5,6,11) -0.2233 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.1543 -DE/DX = -0.0001 ! ! D23 D(5,6,7,10) -179.8372 -DE/DX = -0.0001 ! ! D24 D(11,6,7,8) 179.9477 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.0438 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) 0.1884 -DE/DX = -0.0002 ! ! D27 D(6,7,8,9) 179.8498 -DE/DX = -0.0001 ! ! D28 D(10,7,8,2) -179.82 -DE/DX = -0.0001 ! ! D29 D(10,7,8,9) -0.1586 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01576197 RMS(Int)= 0.00480257 Iteration 2 RMS(Cart)= 0.00020458 RMS(Int)= 0.00480029 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00480029 Iteration 1 RMS(Cart)= 0.00645061 RMS(Int)= 0.00196140 Iteration 2 RMS(Cart)= 0.00263763 RMS(Int)= 0.00218552 Iteration 3 RMS(Cart)= 0.00107792 RMS(Int)= 0.00238564 Iteration 4 RMS(Cart)= 0.00044043 RMS(Int)= 0.00248079 Iteration 5 RMS(Cart)= 0.00017995 RMS(Int)= 0.00252158 Iteration 6 RMS(Cart)= 0.00007352 RMS(Int)= 0.00253855 Iteration 7 RMS(Cart)= 0.00003004 RMS(Int)= 0.00254553 Iteration 8 RMS(Cart)= 0.00001227 RMS(Int)= 0.00254839 Iteration 9 RMS(Cart)= 0.00000501 RMS(Int)= 0.00254956 Iteration 10 RMS(Cart)= 0.00000205 RMS(Int)= 0.00255004 Iteration 11 RMS(Cart)= 0.00000084 RMS(Int)= 0.00255024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.188433 -0.698518 -0.474072 2 6 0 0.284789 -0.039448 0.669701 3 8 0 1.635446 -0.102331 0.878326 4 6 0 2.117456 0.114938 2.195026 5 6 0 -1.547409 -0.688960 -0.769602 6 6 0 -2.454422 -0.040652 0.075734 7 6 0 -1.980948 0.596791 1.220434 8 6 0 -0.616891 0.599917 1.528499 9 1 0 -0.269862 1.102231 2.424833 10 1 0 -2.674161 1.100019 1.889724 11 1 0 -3.515796 -0.039260 -0.154868 12 1 0 -1.902675 -1.199016 -1.661315 13 1 0 0.528449 -1.203809 -1.113922 14 1 0 3.179091 -0.139585 2.172707 15 1 0 2.010270 1.164009 2.502978 16 1 0 1.601339 -0.526324 2.921598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402330 0.000000 3 O 2.347542 1.368120 0.000000 4 C 3.619796 2.389376 1.418887 0.000000 5 C 1.390771 2.418762 3.631854 4.781894 0.000000 6 C 2.422763 2.802869 4.168330 5.041595 1.399131 7 C 2.786088 2.416955 3.699204 4.240156 2.408601 8 C 2.424830 1.399767 2.447222 2.855891 2.794340 9 H 3.413646 2.166001 2.733652 2.593617 3.878777 10 H 3.873127 3.397386 4.587078 4.901346 3.397357 11 H 3.407031 3.889005 5.254214 6.105678 2.162072 12 H 2.144451 3.400475 4.491190 5.723573 1.086978 13 H 1.085655 2.143926 2.531353 3.900407 2.166290 14 H 4.319499 3.262827 2.014858 1.091947 5.594533 15 H 4.143203 2.790430 2.093706 1.098578 5.176906 16 H 3.842331 2.653562 2.087077 1.097953 4.854484 6 7 8 9 10 6 C 0.000000 7 C 1.393144 0.000000 8 C 2.428451 1.398415 0.000000 9 H 3.405400 2.152640 1.084511 0.000000 10 H 2.154060 1.087075 2.147777 2.463128 0.000000 11 H 1.086137 2.156798 3.412612 4.300459 2.487300 12 H 2.159530 3.396399 3.881277 4.965724 4.300073 13 H 3.415514 3.871492 3.398179 4.298594 4.958450 14 H 6.011951 5.298592 3.920631 3.674364 5.989763 15 H 5.222663 4.230423 2.858284 2.282308 4.724836 16 H 4.978355 4.121665 2.851260 2.529893 4.689313 11 12 13 14 15 11 H 0.000000 12 H 2.493306 0.000000 13 H 4.316466 2.491992 0.000000 14 H 7.088666 6.453407 4.354355 0.000000 15 H 6.248953 6.183556 4.569937 1.781734 0.000000 16 H 5.990571 5.808073 4.230307 1.788772 1.788768 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0057232 1.5588857 1.2061073 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1445298911 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.82D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000299 0.014818 -0.004664 Rot= 0.999999 0.000416 -0.000458 -0.001070 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.770294539 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000279735 0.002261370 -0.001288830 2 6 -0.000886583 -0.003472264 0.002195966 3 8 0.000302270 -0.001611431 -0.000244709 4 6 0.000030110 0.002318653 -0.000294436 5 6 -0.000108515 0.000178768 -0.000184930 6 6 0.000051147 -0.000128417 -0.000042154 7 6 0.000084220 0.000158986 0.000067401 8 6 0.000069754 0.000354596 -0.000326115 9 1 0.000098600 0.000001593 0.000043009 10 1 -0.000003787 0.000004921 -0.000002350 11 1 0.000000804 -0.000009272 0.000009330 12 1 -0.000022537 -0.000037260 0.000025829 13 1 -0.000006393 -0.000038214 0.000038867 14 1 0.000031377 0.000047500 0.000009488 15 1 0.000239916 -0.000103544 0.000077929 16 1 -0.000160118 0.000074014 -0.000084295 ------------------------------------------------------------------- Cartesian Forces: Max 0.003472264 RMS 0.000832112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003420940 RMS 0.000551814 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 57 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00789 0.01712 0.02010 0.02077 0.02155 Eigenvalues --- 0.02272 0.02470 0.02744 0.02787 0.02926 Eigenvalues --- 0.09875 0.10220 0.12118 0.12409 0.14713 Eigenvalues --- 0.14829 0.15705 0.15973 0.18904 0.19731 Eigenvalues --- 0.20619 0.20972 0.22267 0.24402 0.27531 Eigenvalues --- 0.33325 0.33559 0.33938 0.34644 0.35172 Eigenvalues --- 0.35181 0.35299 0.35448 0.35730 0.37886 Eigenvalues --- 0.40601 0.42297 0.45794 0.47931 0.49431 Eigenvalues --- 0.516691000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.31183797D-05 EMin= 7.89188979D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00627102 RMS(Int)= 0.00004533 Iteration 2 RMS(Cart)= 0.00005707 RMS(Int)= 0.00001177 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001177 Iteration 1 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 2.65002 -0.00004 0.00000 -0.00060 -0.00059 2.64943 R2 2.62818 0.00010 0.00000 0.00049 0.00049 2.62867 R3 2.05159 -0.00001 0.00000 -0.00002 -0.00002 2.05157 R4 2.58537 0.00032 0.00000 0.00092 0.00092 2.58629 R5 2.64518 -0.00014 0.00000 -0.00009 -0.00008 2.64510 R6 2.68131 0.00014 0.00000 0.00075 0.00075 2.68206 R7 2.06348 0.00002 0.00000 0.00016 0.00016 2.06364 R8 2.07601 -0.00010 0.00000 -0.00015 -0.00015 2.07586 R9 2.07483 -0.00002 0.00000 -0.00033 -0.00033 2.07450 R10 2.64398 -0.00003 0.00000 -0.00026 -0.00027 2.64371 R11 2.05409 0.00000 0.00000 -0.00001 -0.00001 2.05408 R12 2.63266 0.00011 0.00000 0.00044 0.00044 2.63310 R13 2.05250 0.00000 0.00000 0.00001 0.00001 2.05251 R14 2.64262 -0.00007 0.00000 -0.00040 -0.00040 2.64222 R15 2.05427 0.00000 0.00000 -0.00001 -0.00001 2.05427 R16 2.04943 0.00007 0.00000 0.00022 0.00022 2.04965 A1 2.09419 -0.00001 0.00000 -0.00029 -0.00028 2.09391 A2 2.06760 -0.00001 0.00000 0.00027 0.00027 2.06786 A3 2.12138 0.00001 0.00000 0.00003 0.00002 2.12140 A4 2.02186 0.00041 0.00000 0.00203 0.00198 2.02383 A5 2.09175 0.00006 0.00000 0.00049 0.00046 2.09220 A6 2.16927 -0.00043 0.00000 -0.00209 -0.00215 2.16712 A7 2.05991 -0.00029 0.00000 -0.00130 -0.00130 2.05861 A8 1.85003 0.00001 0.00000 0.00035 0.00035 1.85038 A9 1.95327 0.00031 0.00000 0.00082 0.00082 1.95408 A10 1.94440 -0.00023 0.00000 -0.00070 -0.00070 1.94370 A11 1.89988 -0.00018 0.00000 -0.00122 -0.00122 1.89866 A12 1.91178 0.00011 0.00000 0.00073 0.00073 1.91251 A13 1.90325 -0.00003 0.00000 0.00001 0.00001 1.90327 A14 2.10394 -0.00007 0.00000 -0.00013 -0.00013 2.10382 A15 2.08342 0.00005 0.00000 0.00011 0.00011 2.08353 A16 2.09578 0.00002 0.00000 0.00001 0.00001 2.09579 A17 2.08075 0.00004 0.00000 0.00037 0.00036 2.08111 A18 2.10111 -0.00002 0.00000 -0.00014 -0.00014 2.10097 A19 2.10131 -0.00002 0.00000 -0.00021 -0.00021 2.10110 A20 2.11010 -0.00004 0.00000 -0.00046 -0.00046 2.10964 A21 2.09552 0.00002 0.00000 0.00002 0.00002 2.09554 A22 2.07756 0.00003 0.00000 0.00044 0.00044 2.07800 A23 2.08536 0.00003 0.00000 0.00016 0.00017 2.08554 A24 2.10890 -0.00010 0.00000 -0.00104 -0.00105 2.10786 A25 2.08890 0.00007 0.00000 0.00088 0.00087 2.08977 D1 -3.14107 0.00079 0.00000 0.01151 0.01154 -3.12953 D2 0.02642 -0.00060 0.00000 -0.00599 -0.00599 0.02042 D3 -0.00488 0.00086 0.00000 0.01200 0.01202 0.00714 D4 -3.12058 -0.00054 0.00000 -0.00550 -0.00551 -3.12609 D5 -0.01499 0.00020 0.00000 0.00136 0.00137 -0.01362 D6 3.13650 0.00017 0.00000 0.00187 0.00187 3.13837 D7 3.13218 0.00013 0.00000 0.00086 0.00087 3.13305 D8 0.00048 0.00011 0.00000 0.00137 0.00137 0.00186 D9 -2.76460 -0.00342 0.00000 0.00000 0.00000 -2.76460 D10 0.34981 -0.00194 0.00000 0.01842 0.01842 0.36823 D11 -0.02236 0.00063 0.00000 0.00698 0.00698 -0.01538 D12 3.12625 0.00058 0.00000 0.00672 0.00671 3.13297 D13 -3.13575 -0.00091 0.00000 -0.01216 -0.01214 3.13530 D14 0.01287 -0.00095 0.00000 -0.01242 -0.01241 0.00046 D15 2.98315 -0.00015 0.00000 -0.02613 -0.02613 2.95701 D16 -1.23118 -0.00019 0.00000 -0.02694 -0.02694 -1.25812 D17 0.90477 -0.00017 0.00000 -0.02684 -0.02684 0.87793 D18 -0.00044 0.00018 0.00000 0.00222 0.00222 0.00178 D19 -3.13600 -0.00001 0.00000 0.00033 0.00032 -3.13567 D20 3.13119 0.00020 0.00000 0.00171 0.00171 3.13290 D21 -0.00437 0.00002 0.00000 -0.00019 -0.00018 -0.00455 D22 0.00445 -0.00015 0.00000 -0.00119 -0.00119 0.00326 D23 -3.13571 -0.00024 0.00000 -0.00264 -0.00264 -3.13835 D24 3.14000 0.00004 0.00000 0.00071 0.00071 3.14071 D25 -0.00016 -0.00005 0.00000 -0.00074 -0.00074 -0.00090 D26 0.00699 -0.00026 0.00000 -0.00341 -0.00341 0.00358 D27 -3.14155 -0.00021 0.00000 -0.00317 -0.00316 3.13848 D28 -3.13602 -0.00017 0.00000 -0.00198 -0.00198 -3.13800 D29 -0.00137 -0.00012 0.00000 -0.00173 -0.00173 -0.00310 Item Value Threshold Converged? Maximum Force 0.000433 0.000450 YES RMS Force 0.000149 0.000300 YES Maximum Displacement 0.028186 0.001800 NO RMS Displacement 0.006269 0.001200 NO Predicted change in Energy=-2.163442D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.188443 -0.699315 -0.474108 2 6 0 0.283618 -0.044920 0.672442 3 8 0 1.635961 -0.094997 0.876745 4 6 0 2.117942 0.117571 2.194653 5 6 0 -1.547505 -0.688611 -0.770429 6 6 0 -2.454610 -0.042410 0.076187 7 6 0 -1.981527 0.594267 1.221758 8 6 0 -0.617643 0.597110 1.529621 9 1 0 -0.269238 1.100929 2.424719 10 1 0 -2.674868 1.097912 1.890595 11 1 0 -3.515890 -0.040391 -0.154861 12 1 0 -1.902568 -1.196506 -1.663448 13 1 0 0.528781 -1.202345 -1.115335 14 1 0 3.176240 -0.151064 2.175478 15 1 0 2.025186 1.168251 2.501515 16 1 0 1.590807 -0.515481 2.920248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402017 0.000000 3 O 2.349139 1.368605 0.000000 4 C 3.620635 2.389199 1.419286 0.000000 5 C 1.391032 2.418518 3.633182 4.783005 0.000000 6 C 2.422779 2.802395 4.168504 5.041995 1.398990 7 C 2.786479 2.416855 3.698695 4.240213 2.408933 8 C 2.424842 1.399724 2.446220 2.855810 2.794271 9 H 3.413298 2.165431 2.730613 2.592017 3.878838 10 H 3.873520 3.397441 4.586303 4.901484 3.397596 11 H 3.407052 3.888536 5.254404 6.106163 2.161863 12 H 2.144750 3.400286 4.493005 5.725054 1.086973 13 H 1.085644 2.143802 2.533861 3.901747 2.166529 14 H 4.317636 3.261541 2.015518 1.092030 5.592951 15 H 4.152383 2.801848 2.094557 1.098498 5.188225 16 H 3.836819 2.642499 2.086805 1.097778 4.847687 6 7 8 9 10 6 C 0.000000 7 C 1.393377 0.000000 8 C 2.428148 1.398201 0.000000 9 H 3.405683 2.153080 1.084629 0.000000 10 H 2.154281 1.087071 2.147855 2.464215 0.000000 11 H 1.086142 2.156883 3.412290 4.300883 2.487357 12 H 2.159402 3.396692 3.881208 4.965791 4.300235 13 H 3.415523 3.871882 3.398252 4.298126 4.958848 14 H 6.010433 5.297893 3.920516 3.674361 5.989706 15 H 5.236076 4.245113 2.873208 2.296696 4.740114 16 H 4.967683 4.108282 2.837068 2.513583 4.675383 11 12 13 14 15 11 H 0.000000 12 H 2.493039 0.000000 13 H 4.316482 2.492373 0.000000 14 H 7.087125 6.451713 4.352435 0.000000 15 H 6.262641 6.194049 4.576086 1.780960 0.000000 16 H 5.979997 5.803252 4.229139 1.789157 1.788569 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0066635 1.5585260 1.2059261 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1280510659 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.81D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000676 0.001278 0.000264 Rot= 1.000000 -0.000282 -0.000131 -0.000549 Ang= -0.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.770316425 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000248610 0.001806527 -0.001115408 2 6 -0.000308171 -0.001619104 0.001411004 3 8 -0.000106266 -0.002311214 0.000068193 4 6 0.000136173 0.002114830 -0.000396451 5 6 -0.000008280 -0.000011652 0.000003484 6 6 0.000004042 -0.000003691 -0.000005316 7 6 0.000012399 0.000007438 0.000011740 8 6 0.000003130 0.000005229 0.000000914 9 1 0.000017375 0.000008761 0.000000193 10 1 -0.000000034 0.000007938 -0.000005456 11 1 -0.000001841 -0.000002969 0.000004690 12 1 -0.000004448 -0.000007472 0.000008355 13 1 0.000001243 -0.000009198 0.000006187 14 1 0.000004723 -0.000002145 0.000009208 15 1 0.000002182 0.000006727 -0.000007828 16 1 -0.000000835 0.000009997 0.000006491 ------------------------------------------------------------------- Cartesian Forces: Max 0.002311214 RMS 0.000633847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003019488 RMS 0.000469412 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 57 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.19D-05 DEPred=-2.16D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.73D-02 DXNew= 6.1328D-01 1.7183D-01 Trust test= 1.01D+00 RLast= 5.73D-02 DXMaxT set to 3.65D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00774 0.01713 0.02010 0.02078 0.02155 Eigenvalues --- 0.02273 0.02470 0.02749 0.02790 0.02948 Eigenvalues --- 0.09876 0.10219 0.12119 0.12405 0.14714 Eigenvalues --- 0.14825 0.15705 0.15973 0.18908 0.19738 Eigenvalues --- 0.20620 0.20977 0.22261 0.24393 0.27405 Eigenvalues --- 0.33318 0.33557 0.33937 0.34644 0.35172 Eigenvalues --- 0.35181 0.35299 0.35448 0.35715 0.37890 Eigenvalues --- 0.40601 0.42294 0.45794 0.47931 0.49431 Eigenvalues --- 0.516641000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.48273564D-08 EMin= 7.74466170D-03 Quartic linear search produced a step of 0.01671. Iteration 1 RMS(Cart)= 0.00037476 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64943 -0.00002 -0.00001 -0.00007 -0.00008 2.64935 R2 2.62867 0.00000 0.00001 0.00002 0.00003 2.62870 R3 2.05157 0.00000 0.00000 0.00001 0.00001 2.05158 R4 2.58629 -0.00001 0.00002 0.00001 0.00002 2.58631 R5 2.64510 -0.00001 0.00000 0.00000 0.00000 2.64509 R6 2.68206 0.00001 0.00001 0.00005 0.00006 2.68212 R7 2.06364 0.00000 0.00000 0.00001 0.00001 2.06365 R8 2.07586 0.00000 0.00000 0.00001 0.00000 2.07586 R9 2.07450 0.00000 -0.00001 0.00000 0.00000 2.07449 R10 2.64371 0.00000 0.00000 -0.00001 -0.00001 2.64370 R11 2.05408 0.00000 0.00000 -0.00001 -0.00001 2.05407 R12 2.63310 0.00001 0.00001 0.00003 0.00004 2.63314 R13 2.05251 0.00000 0.00000 0.00000 0.00000 2.05251 R14 2.64222 -0.00001 -0.00001 -0.00003 -0.00004 2.64218 R15 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R16 2.04965 0.00001 0.00000 0.00002 0.00002 2.04967 A1 2.09391 -0.00001 0.00000 -0.00006 -0.00006 2.09385 A2 2.06786 0.00000 0.00000 0.00001 0.00001 2.06787 A3 2.12140 0.00001 0.00000 0.00005 0.00005 2.12146 A4 2.02383 0.00002 0.00003 0.00006 0.00009 2.02393 A5 2.09220 0.00003 0.00001 0.00009 0.00010 2.09230 A6 2.16712 -0.00005 -0.00004 -0.00015 -0.00019 2.16693 A7 2.05861 -0.00004 -0.00002 -0.00008 -0.00010 2.05851 A8 1.85038 0.00002 0.00001 0.00008 0.00009 1.85047 A9 1.95408 0.00000 0.00001 -0.00006 -0.00004 1.95404 A10 1.94370 0.00000 -0.00001 0.00003 0.00002 1.94372 A11 1.89866 0.00000 -0.00002 0.00003 0.00001 1.89867 A12 1.91251 -0.00001 0.00001 -0.00006 -0.00005 1.91246 A13 1.90327 0.00000 0.00000 -0.00003 -0.00003 1.90324 A14 2.10382 0.00000 0.00000 -0.00001 -0.00001 2.10381 A15 2.08353 0.00000 0.00000 0.00001 0.00001 2.08354 A16 2.09579 0.00000 0.00000 -0.00001 -0.00001 2.09578 A17 2.08111 0.00001 0.00001 0.00003 0.00004 2.08115 A18 2.10097 0.00000 0.00000 -0.00001 -0.00001 2.10096 A19 2.10110 0.00000 0.00000 -0.00002 -0.00003 2.10107 A20 2.10964 -0.00001 -0.00001 -0.00003 -0.00004 2.10960 A21 2.09554 0.00000 0.00000 -0.00001 -0.00001 2.09553 A22 2.07800 0.00001 0.00001 0.00005 0.00005 2.07806 A23 2.08554 -0.00001 0.00000 -0.00003 -0.00003 2.08551 A24 2.10786 -0.00001 -0.00002 -0.00006 -0.00008 2.10778 A25 2.08977 0.00002 0.00001 0.00009 0.00010 2.08987 D1 -3.12953 0.00045 0.00019 -0.00021 -0.00002 -3.12955 D2 0.02042 -0.00043 -0.00010 0.00000 -0.00010 0.02032 D3 0.00714 0.00052 0.00020 -0.00018 0.00003 0.00717 D4 -3.12609 -0.00037 -0.00009 0.00003 -0.00006 -3.12615 D5 -0.01362 0.00017 0.00002 0.00003 0.00006 -0.01356 D6 3.13837 0.00012 0.00003 -0.00001 0.00002 3.13840 D7 3.13305 0.00010 0.00001 0.00000 0.00001 3.13306 D8 0.00186 0.00005 0.00002 -0.00004 -0.00002 0.00184 D9 -2.76460 -0.00302 0.00000 0.00000 0.00000 -2.76460 D10 0.36823 -0.00209 0.00031 -0.00021 0.00009 0.36832 D11 -0.01538 0.00044 0.00012 -0.00003 0.00009 -0.01529 D12 3.13297 0.00039 0.00011 -0.00002 0.00010 3.13306 D13 3.13530 -0.00053 -0.00020 0.00019 -0.00001 3.13529 D14 0.00046 -0.00058 -0.00021 0.00020 0.00000 0.00046 D15 2.95701 -0.00001 -0.00044 -0.00051 -0.00095 2.95606 D16 -1.25812 0.00000 -0.00045 -0.00045 -0.00091 -1.25903 D17 0.87793 -0.00001 -0.00045 -0.00051 -0.00096 0.87697 D18 0.00178 0.00009 0.00004 -0.00003 0.00001 0.00179 D19 -3.13567 -0.00003 0.00001 0.00000 0.00000 -3.13567 D20 3.13290 0.00014 0.00003 0.00001 0.00004 3.13294 D21 -0.00455 0.00003 0.00000 0.00004 0.00004 -0.00451 D22 0.00326 -0.00009 -0.00002 0.00000 -0.00002 0.00324 D23 -3.13835 -0.00015 -0.00004 -0.00002 -0.00006 -3.13841 D24 3.14071 0.00003 0.00001 -0.00003 -0.00002 3.14069 D25 -0.00090 -0.00003 -0.00001 -0.00005 -0.00006 -0.00096 D26 0.00358 -0.00018 -0.00006 0.00003 -0.00003 0.00355 D27 3.13848 -0.00013 -0.00005 0.00002 -0.00003 3.13845 D28 -3.13800 -0.00012 -0.00003 0.00005 0.00001 -3.13799 D29 -0.00310 -0.00007 -0.00003 0.00004 0.00001 -0.00309 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001525 0.001800 YES RMS Displacement 0.000375 0.001200 YES Predicted change in Energy=-2.503860D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.402 -DE/DX = 0.0 ! ! R2 R(1,5) 1.391 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0856 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3686 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3997 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4193 -DE/DX = 0.0 ! ! R7 R(4,14) 1.092 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0985 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0978 -DE/DX = 0.0 ! ! R10 R(5,6) 1.399 -DE/DX = 0.0 ! ! R11 R(5,12) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3934 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0861 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3982 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0871 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0846 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.9721 -DE/DX = 0.0 ! ! A2 A(2,1,13) 118.4797 -DE/DX = 0.0 ! ! A3 A(5,1,13) 121.5475 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.9572 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8743 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.1666 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.9495 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.019 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.9607 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.3658 -DE/DX = 0.0 ! ! A11 A(14,4,15) 108.7853 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.5786 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.0492 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.5399 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.3775 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0798 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.2387 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.3768 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.3841 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.8735 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0656 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.0609 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.4925 -DE/DX = 0.0 ! ! A24 A(2,8,9) 120.7713 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.735 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -179.309 -DE/DX = 0.0005 ! ! D2 D(5,1,2,8) 1.1702 -DE/DX = -0.0004 ! ! D3 D(13,1,2,3) 0.4091 -DE/DX = 0.0005 ! ! D4 D(13,1,2,8) -179.1117 -DE/DX = -0.0004 ! ! D5 D(2,1,5,6) -0.7802 -DE/DX = 0.0002 ! ! D6 D(2,1,5,12) 179.8156 -DE/DX = 0.0001 ! ! D7 D(13,1,5,6) 179.5105 -DE/DX = 0.0001 ! ! D8 D(13,1,5,12) 0.1064 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -158.4 -DE/DX = -0.003 ! ! D10 D(8,2,3,4) 21.0978 -DE/DX = -0.0021 ! ! D11 D(1,2,8,7) -0.8814 -DE/DX = 0.0004 ! ! D12 D(1,2,8,9) 179.5058 -DE/DX = 0.0004 ! ! D13 D(3,2,8,7) 179.6393 -DE/DX = -0.0005 ! ! D14 D(3,2,8,9) 0.0265 -DE/DX = -0.0006 ! ! D15 D(2,3,4,14) 169.4244 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -72.085 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 50.3016 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) 0.1019 -DE/DX = 0.0001 ! ! D19 D(1,5,6,11) -179.6608 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.5019 -DE/DX = 0.0001 ! ! D21 D(12,5,6,11) -0.2608 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.1868 -DE/DX = -0.0001 ! ! D23 D(5,6,7,10) -179.8141 -DE/DX = -0.0001 ! ! D24 D(11,6,7,8) 179.9495 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.0514 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) 0.2049 -DE/DX = -0.0002 ! ! D27 D(6,7,8,9) 179.8217 -DE/DX = -0.0001 ! ! D28 D(10,7,8,2) -179.7942 -DE/DX = -0.0001 ! ! D29 D(10,7,8,9) -0.1774 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01579770 RMS(Int)= 0.00480276 Iteration 2 RMS(Cart)= 0.00020319 RMS(Int)= 0.00480049 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00480049 Iteration 1 RMS(Cart)= 0.00646697 RMS(Int)= 0.00196166 Iteration 2 RMS(Cart)= 0.00264474 RMS(Int)= 0.00218582 Iteration 3 RMS(Cart)= 0.00108095 RMS(Int)= 0.00238599 Iteration 4 RMS(Cart)= 0.00044171 RMS(Int)= 0.00248117 Iteration 5 RMS(Cart)= 0.00018049 RMS(Int)= 0.00252199 Iteration 6 RMS(Cart)= 0.00007375 RMS(Int)= 0.00253896 Iteration 7 RMS(Cart)= 0.00003013 RMS(Int)= 0.00254595 Iteration 8 RMS(Cart)= 0.00001231 RMS(Int)= 0.00254881 Iteration 9 RMS(Cart)= 0.00000503 RMS(Int)= 0.00254998 Iteration 10 RMS(Cart)= 0.00000206 RMS(Int)= 0.00255046 Iteration 11 RMS(Cart)= 0.00000084 RMS(Int)= 0.00255066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.184796 -0.691933 -0.471203 2 6 0 0.286520 -0.014717 0.662333 3 8 0 1.638915 -0.059215 0.867667 4 6 0 2.115796 0.102210 2.194761 5 6 0 -1.545221 -0.698105 -0.761473 6 6 0 -2.454731 -0.049665 0.080789 7 6 0 -1.982951 0.604414 1.217056 8 6 0 -0.617831 0.624122 1.518684 9 1 0 -0.270665 1.139209 2.407851 10 1 0 -2.678445 1.107630 1.883978 11 1 0 -3.517055 -0.061225 -0.145164 12 1 0 -1.899459 -1.221745 -1.645691 13 1 0 0.534197 -1.197975 -1.108072 14 1 0 3.176720 -0.155161 2.167190 15 1 0 2.012047 1.138136 2.545408 16 1 0 1.593201 -0.565979 2.891667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402022 0.000000 3 O 2.349219 1.368617 0.000000 4 C 3.609814 2.389196 1.419384 0.000000 5 C 1.391061 2.418578 3.633318 4.773141 0.000000 6 C 2.422768 2.802476 4.168597 5.038021 1.398960 7 C 2.786412 2.416927 3.698700 4.243565 2.408887 8 C 2.424700 1.399751 2.446155 2.863947 2.794182 9 H 3.413122 2.165371 2.730362 2.610742 3.878766 10 H 3.873446 3.397513 4.586285 4.908381 3.397541 11 H 3.407057 3.888624 5.254508 6.101719 2.161847 12 H 2.144806 3.400353 4.493165 5.711760 1.086979 13 H 1.085648 2.143776 2.533914 3.885955 2.166560 14 H 4.306859 3.261529 2.015642 1.092043 5.582884 15 H 4.156347 2.802229 2.094682 1.098573 5.192438 16 H 3.806052 2.642202 2.086978 1.097843 4.817944 6 7 8 9 10 6 C 0.000000 7 C 1.393376 0.000000 8 C 2.428113 1.398185 0.000000 9 H 3.405697 2.153118 1.084645 0.000000 10 H 2.154267 1.087071 2.147871 2.464314 0.000000 11 H 1.086150 2.156894 3.412271 4.300927 2.487349 12 H 2.159359 3.396637 3.881116 4.965710 4.300159 13 H 3.415508 3.871803 3.398095 4.297900 4.958754 14 H 6.006449 5.301123 3.927653 3.690227 5.996483 15 H 5.238065 4.243747 2.869605 2.286853 4.736997 16 H 4.955135 4.118616 2.861832 2.572108 4.697165 11 12 13 14 15 11 H 0.000000 12 H 2.492991 0.000000 13 H 4.316484 2.492445 0.000000 14 H 7.082544 6.437644 4.335635 0.000000 15 H 6.264872 6.199535 4.581417 1.781047 0.000000 16 H 5.965889 5.763361 4.185549 1.789182 1.788669 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9955155 1.5584159 1.2081571 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1254462459 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.82D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000209 0.014909 -0.003997 Rot= 0.999999 0.000426 -0.000420 -0.001064 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.769956888 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000267858 0.002489429 -0.001449499 2 6 -0.000925747 -0.003687993 0.002473679 3 8 0.000389930 -0.001884895 -0.000426347 4 6 -0.000018658 0.002578009 -0.000216509 5 6 -0.000134029 0.000162475 -0.000190627 6 6 0.000064145 -0.000136890 -0.000049583 7 6 0.000086497 0.000161231 0.000082041 8 6 0.000077636 0.000369175 -0.000348968 9 1 0.000109116 0.000019973 0.000042900 10 1 -0.000004838 0.000005055 -0.000002957 11 1 0.000001056 -0.000005727 0.000007533 12 1 -0.000024533 -0.000034479 0.000023734 13 1 -0.000005338 -0.000032624 0.000037592 14 1 0.000032355 0.000041119 0.000015510 15 1 0.000213289 -0.000104102 0.000085384 16 1 -0.000128739 0.000060242 -0.000083884 ------------------------------------------------------------------- Cartesian Forces: Max 0.003687993 RMS 0.000913450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003736361 RMS 0.000601178 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 58 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00774 0.01713 0.02010 0.02078 0.02155 Eigenvalues --- 0.02273 0.02470 0.02749 0.02790 0.02949 Eigenvalues --- 0.09876 0.10219 0.12119 0.12405 0.14713 Eigenvalues --- 0.14825 0.15705 0.15973 0.18908 0.19739 Eigenvalues --- 0.20618 0.20970 0.22261 0.24395 0.27402 Eigenvalues --- 0.33316 0.33557 0.33936 0.34644 0.35172 Eigenvalues --- 0.35181 0.35299 0.35448 0.35715 0.37890 Eigenvalues --- 0.40599 0.42293 0.45793 0.47931 0.49431 Eigenvalues --- 0.516681000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.18889857D-05 EMin= 7.74455735D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00525445 RMS(Int)= 0.00003514 Iteration 2 RMS(Cart)= 0.00004847 RMS(Int)= 0.00001260 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001260 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64944 -0.00004 0.00000 -0.00066 -0.00066 2.64878 R2 2.62872 0.00011 0.00000 0.00055 0.00055 2.62927 R3 2.05158 -0.00001 0.00000 -0.00002 -0.00002 2.05156 R4 2.58631 0.00036 0.00000 0.00105 0.00105 2.58736 R5 2.64515 -0.00016 0.00000 -0.00009 -0.00009 2.64506 R6 2.68225 0.00015 0.00000 0.00080 0.00080 2.68305 R7 2.06366 0.00002 0.00000 0.00017 0.00017 2.06384 R8 2.07600 -0.00009 0.00000 -0.00015 -0.00015 2.07586 R9 2.07462 -0.00002 0.00000 -0.00033 -0.00033 2.07430 R10 2.64365 -0.00004 0.00000 -0.00031 -0.00031 2.64334 R11 2.05409 0.00001 0.00000 -0.00001 -0.00001 2.05408 R12 2.63310 0.00012 0.00000 0.00050 0.00049 2.63359 R13 2.05253 0.00000 0.00000 0.00001 0.00001 2.05254 R14 2.64219 -0.00007 0.00000 -0.00043 -0.00043 2.64175 R15 2.05427 0.00000 0.00000 -0.00001 -0.00001 2.05426 R16 2.04968 0.00008 0.00000 0.00026 0.00026 2.04994 A1 2.09395 0.00000 0.00000 -0.00029 -0.00028 2.09367 A2 2.06781 -0.00001 0.00000 0.00027 0.00026 2.06807 A3 2.12141 0.00001 0.00000 0.00003 0.00002 2.12143 A4 2.02392 0.00045 0.00000 0.00224 0.00218 2.02610 A5 2.09196 0.00007 0.00000 0.00055 0.00051 2.09247 A6 2.16696 -0.00048 0.00000 -0.00233 -0.00239 2.16457 A7 2.05847 -0.00032 0.00000 -0.00146 -0.00146 2.05702 A8 1.85042 0.00002 0.00000 0.00041 0.00041 1.85084 A9 1.95405 0.00031 0.00000 0.00086 0.00086 1.95492 A10 1.94375 -0.00022 0.00000 -0.00069 -0.00069 1.94306 A11 1.89869 -0.00017 0.00000 -0.00116 -0.00116 1.89752 A12 1.91244 0.00009 0.00000 0.00054 0.00054 1.91298 A13 1.90324 -0.00003 0.00000 0.00003 0.00003 1.90327 A14 2.10380 -0.00008 0.00000 -0.00017 -0.00017 2.10363 A15 2.08357 0.00005 0.00000 0.00014 0.00014 2.08371 A16 2.09575 0.00002 0.00000 0.00003 0.00003 2.09578 A17 2.08108 0.00004 0.00000 0.00042 0.00042 2.08150 A18 2.10098 -0.00002 0.00000 -0.00017 -0.00017 2.10081 A19 2.10111 -0.00002 0.00000 -0.00024 -0.00024 2.10087 A20 2.10961 -0.00004 0.00000 -0.00050 -0.00050 2.10911 A21 2.09552 0.00002 0.00000 0.00000 0.00000 2.09552 A22 2.07805 0.00003 0.00000 0.00050 0.00050 2.07855 A23 2.08563 0.00003 0.00000 0.00016 0.00017 2.08579 A24 2.10770 -0.00010 0.00000 -0.00112 -0.00112 2.10657 A25 2.08984 0.00007 0.00000 0.00096 0.00096 2.09079 D1 -3.13905 0.00085 0.00000 0.01148 0.01151 -3.12754 D2 0.02934 -0.00067 0.00000 -0.00655 -0.00655 0.02279 D3 -0.00371 0.00093 0.00000 0.01212 0.01214 0.00843 D4 -3.11850 -0.00059 0.00000 -0.00592 -0.00592 -3.12442 D5 -0.01705 0.00023 0.00000 0.00168 0.00168 -0.01537 D6 3.13594 0.00019 0.00000 0.00200 0.00200 3.13794 D7 3.13098 0.00015 0.00000 0.00102 0.00103 3.13201 D8 0.00079 0.00011 0.00000 0.00134 0.00135 0.00214 D9 -2.70177 -0.00374 0.00000 0.00000 0.00000 -2.70177 D10 0.41173 -0.00214 0.00000 0.01895 0.01895 0.43068 D11 -0.02440 0.00069 0.00000 0.00745 0.00745 -0.01694 D12 3.12501 0.00065 0.00000 0.00712 0.00711 3.13212 D13 -3.13687 -0.00097 0.00000 -0.01222 -0.01220 3.13412 D14 0.01254 -0.00102 0.00000 -0.01255 -0.01254 0.00000 D15 2.95605 -0.00013 0.00000 -0.02341 -0.02341 2.93264 D16 -1.25904 -0.00015 0.00000 -0.02409 -0.02409 -1.28314 D17 0.87699 -0.00012 0.00000 -0.02394 -0.02394 0.85305 D18 -0.00012 0.00019 0.00000 0.00224 0.00224 0.00212 D19 -3.13514 -0.00002 0.00000 0.00020 0.00020 -3.13494 D20 3.12999 0.00022 0.00000 0.00192 0.00192 3.13191 D21 -0.00503 0.00002 0.00000 -0.00012 -0.00012 -0.00515 D22 0.00503 -0.00016 0.00000 -0.00129 -0.00129 0.00373 D23 -3.13531 -0.00026 0.00000 -0.00283 -0.00283 -3.13814 D24 3.14004 0.00004 0.00000 0.00075 0.00074 3.14079 D25 -0.00029 -0.00005 0.00000 -0.00079 -0.00079 -0.00108 D26 0.00727 -0.00028 0.00000 -0.00356 -0.00356 0.00372 D27 3.14113 -0.00023 0.00000 -0.00324 -0.00323 3.13790 D28 -3.13557 -0.00018 0.00000 -0.00204 -0.00204 -3.13760 D29 -0.00171 -0.00014 0.00000 -0.00171 -0.00171 -0.00341 Item Value Threshold Converged? Maximum Force 0.000479 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.023876 0.001800 NO RMS Displacement 0.005254 0.001200 NO Predicted change in Energy=-2.101168D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.184878 -0.692923 -0.471061 2 6 0 0.285254 -0.020389 0.665322 3 8 0 1.639190 -0.052013 0.866535 4 6 0 2.116409 0.104529 2.194546 5 6 0 -1.545412 -0.697951 -0.762226 6 6 0 -2.454936 -0.051290 0.081114 7 6 0 -1.983568 0.602367 1.218113 8 6 0 -0.618656 0.621681 1.519645 9 1 0 -0.270028 1.138560 2.407365 10 1 0 -2.679211 1.106378 1.884271 11 1 0 -3.517154 -0.062116 -0.145404 12 1 0 -1.899461 -1.219524 -1.647734 13 1 0 0.534455 -1.196827 -1.109221 14 1 0 3.174586 -0.164458 2.168723 15 1 0 2.024682 1.141441 2.545389 16 1 0 1.584970 -0.557465 2.890403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401675 0.000000 3 O 2.350989 1.369171 0.000000 4 C 3.610722 2.388987 1.419809 0.000000 5 C 1.391351 2.418331 3.634803 4.774454 0.000000 6 C 2.422758 2.801945 4.168783 5.038657 1.398795 7 C 2.786821 2.416807 3.698133 4.243945 2.409264 8 C 2.424718 1.399705 2.445053 2.864178 2.794144 9 H 3.412758 2.164767 2.727037 2.609520 3.878877 10 H 3.873858 3.397572 4.585438 4.908966 3.397800 11 H 3.407057 3.888101 5.254713 6.102472 2.161602 12 H 2.145149 3.400167 4.495185 5.713444 1.086975 13 H 1.085636 2.143621 2.536661 3.887284 2.166825 14 H 4.305083 3.260247 2.016378 1.092135 5.581529 15 H 4.164855 2.812492 2.095587 1.098496 5.202812 16 H 3.801335 2.632242 2.086735 1.097670 4.812559 6 7 8 9 10 6 C 0.000000 7 C 1.393636 0.000000 8 C 2.427794 1.397955 0.000000 9 H 3.406025 2.153611 1.084782 0.000000 10 H 2.154499 1.087066 2.147969 2.465528 0.000000 11 H 1.086156 2.156990 3.411929 4.301405 2.487389 12 H 2.159223 3.396976 3.881081 4.965828 4.300336 13 H 3.415496 3.872211 3.398172 4.297395 4.959173 14 H 6.005201 5.300777 3.927850 3.690552 5.996906 15 H 5.249975 4.256563 2.882626 2.298859 4.750254 16 H 4.946631 4.108068 2.850497 2.559462 4.686568 11 12 13 14 15 11 H 0.000000 12 H 2.492694 0.000000 13 H 4.316486 2.492882 0.000000 14 H 7.081317 6.436185 4.333705 0.000000 15 H 6.277011 6.209295 4.587423 1.780317 0.000000 16 H 5.957614 5.759711 4.184418 1.789457 1.788481 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9967166 1.5579227 1.2079195 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1043243811 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.80D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000676 0.001041 0.000396 Rot= 1.000000 -0.000223 -0.000103 -0.000495 Ang= -0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.769978120 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000248726 0.002000932 -0.001262190 2 6 -0.000334518 -0.001783592 0.001669700 3 8 -0.000041473 -0.002590605 -0.000118737 4 6 0.000099496 0.002364797 -0.000320383 5 6 -0.000010768 -0.000011044 0.000002007 6 6 0.000003272 -0.000002971 -0.000005852 7 6 0.000015067 0.000008186 0.000014007 8 6 0.000005780 0.000004836 0.000000573 9 1 0.000016318 0.000009201 -0.000000894 10 1 -0.000000100 0.000007411 -0.000004086 11 1 -0.000002011 -0.000001244 0.000005403 12 1 -0.000004664 -0.000004553 0.000007688 13 1 0.000001176 -0.000008267 0.000004526 14 1 0.000002565 -0.000003690 0.000006541 15 1 -0.000000171 0.000004626 -0.000004332 16 1 0.000001303 0.000005977 0.000006030 ------------------------------------------------------------------- Cartesian Forces: Max 0.002590605 RMS 0.000709654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003345682 RMS 0.000520130 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 58 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.12D-05 DEPred=-2.10D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.40D-02 DXNew= 6.1328D-01 1.6190D-01 Trust test= 1.01D+00 RLast= 5.40D-02 DXMaxT set to 3.65D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00769 0.01713 0.02011 0.02078 0.02156 Eigenvalues --- 0.02274 0.02470 0.02751 0.02789 0.02956 Eigenvalues --- 0.09876 0.10220 0.12120 0.12401 0.14715 Eigenvalues --- 0.14822 0.15705 0.15973 0.18909 0.19745 Eigenvalues --- 0.20620 0.20974 0.22254 0.24378 0.27238 Eigenvalues --- 0.33302 0.33555 0.33936 0.34643 0.35172 Eigenvalues --- 0.35181 0.35299 0.35448 0.35698 0.37891 Eigenvalues --- 0.40598 0.42288 0.45793 0.47930 0.49431 Eigenvalues --- 0.516651000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.67902246D-08 EMin= 7.68791511D-03 Quartic linear search produced a step of 0.01518. Iteration 1 RMS(Cart)= 0.00022777 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64878 -0.00003 -0.00001 -0.00008 -0.00009 2.64870 R2 2.62927 0.00001 0.00001 0.00003 0.00004 2.62931 R3 2.05156 0.00000 0.00000 0.00001 0.00001 2.05156 R4 2.58736 0.00000 0.00002 0.00003 0.00005 2.58740 R5 2.64506 -0.00001 0.00000 0.00000 -0.00001 2.64505 R6 2.68305 0.00001 0.00001 0.00005 0.00006 2.68311 R7 2.06384 0.00000 0.00000 0.00000 0.00001 2.06384 R8 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 R9 2.07430 0.00000 0.00000 0.00000 0.00000 2.07429 R10 2.64334 0.00000 0.00000 -0.00001 -0.00001 2.64333 R11 2.05408 0.00000 0.00000 -0.00001 -0.00001 2.05408 R12 2.63359 0.00001 0.00001 0.00003 0.00004 2.63363 R13 2.05254 0.00000 0.00000 0.00000 0.00000 2.05254 R14 2.64175 -0.00001 -0.00001 -0.00003 -0.00004 2.64171 R15 2.05426 0.00000 0.00000 0.00000 0.00000 2.05426 R16 2.04994 0.00001 0.00000 0.00001 0.00002 2.04996 A1 2.09367 -0.00001 0.00000 -0.00005 -0.00006 2.09361 A2 2.06807 0.00000 0.00000 0.00001 0.00001 2.06808 A3 2.12143 0.00001 0.00000 0.00005 0.00005 2.12148 A4 2.02610 0.00003 0.00003 0.00006 0.00009 2.02619 A5 2.09247 0.00003 0.00001 0.00009 0.00010 2.09257 A6 2.16457 -0.00005 -0.00004 -0.00015 -0.00019 2.16439 A7 2.05702 -0.00004 -0.00002 -0.00011 -0.00013 2.05688 A8 1.85084 0.00001 0.00001 0.00007 0.00007 1.85091 A9 1.95492 0.00000 0.00001 -0.00003 -0.00002 1.95490 A10 1.94306 0.00000 -0.00001 0.00003 0.00002 1.94308 A11 1.89752 0.00000 -0.00002 0.00003 0.00002 1.89754 A12 1.91298 -0.00001 0.00001 -0.00006 -0.00005 1.91293 A13 1.90327 -0.00001 0.00000 -0.00003 -0.00003 1.90324 A14 2.10363 0.00000 0.00000 -0.00001 -0.00001 2.10362 A15 2.08371 0.00000 0.00000 0.00001 0.00001 2.08373 A16 2.09578 0.00000 0.00000 0.00000 0.00000 2.09578 A17 2.08150 0.00001 0.00001 0.00003 0.00004 2.08154 A18 2.10081 0.00000 0.00000 -0.00001 -0.00001 2.10080 A19 2.10087 0.00000 0.00000 -0.00002 -0.00003 2.10084 A20 2.10911 -0.00001 -0.00001 -0.00003 -0.00004 2.10907 A21 2.09552 0.00000 0.00000 -0.00002 -0.00002 2.09551 A22 2.07855 0.00001 0.00001 0.00005 0.00005 2.07861 A23 2.08579 -0.00001 0.00000 -0.00003 -0.00003 2.08577 A24 2.10657 -0.00001 -0.00002 -0.00005 -0.00006 2.10651 A25 2.09079 0.00001 0.00001 0.00008 0.00009 2.09089 D1 -3.12754 0.00051 0.00017 -0.00014 0.00004 -3.12750 D2 0.02279 -0.00048 -0.00010 -0.00002 -0.00012 0.02267 D3 0.00843 0.00058 0.00018 -0.00009 0.00009 0.00852 D4 -3.12442 -0.00041 -0.00009 0.00002 -0.00007 -3.12449 D5 -0.01537 0.00019 0.00003 0.00005 0.00007 -0.01530 D6 3.13794 0.00013 0.00003 -0.00001 0.00002 3.13796 D7 3.13201 0.00011 0.00002 0.00000 0.00002 3.13203 D8 0.00214 0.00005 0.00002 -0.00005 -0.00003 0.00211 D9 -2.70177 -0.00335 0.00000 0.00000 0.00000 -2.70177 D10 0.43068 -0.00231 0.00029 -0.00012 0.00017 0.43085 D11 -0.01694 0.00049 0.00011 -0.00001 0.00010 -0.01684 D12 3.13212 0.00043 0.00011 0.00003 0.00014 3.13226 D13 3.13412 -0.00059 -0.00019 0.00011 -0.00008 3.13404 D14 0.00000 -0.00064 -0.00019 0.00015 -0.00004 -0.00004 D15 2.93264 -0.00001 -0.00036 -0.00018 -0.00054 2.93211 D16 -1.28314 0.00000 -0.00037 -0.00012 -0.00048 -1.28362 D17 0.85305 -0.00001 -0.00036 -0.00016 -0.00052 0.85253 D18 0.00212 0.00010 0.00003 -0.00003 0.00000 0.00212 D19 -3.13494 -0.00003 0.00000 -0.00001 -0.00001 -3.13495 D20 3.13191 0.00016 0.00003 0.00002 0.00005 3.13196 D21 -0.00515 0.00003 0.00000 0.00004 0.00004 -0.00510 D22 0.00373 -0.00010 -0.00002 0.00000 -0.00002 0.00371 D23 -3.13814 -0.00017 -0.00004 -0.00003 -0.00008 -3.13821 D24 3.14079 0.00003 0.00001 -0.00002 -0.00001 3.14078 D25 -0.00108 -0.00004 -0.00001 -0.00005 -0.00007 -0.00115 D26 0.00372 -0.00020 -0.00005 0.00002 -0.00003 0.00369 D27 3.13790 -0.00014 -0.00005 -0.00002 -0.00007 3.13784 D28 -3.13760 -0.00013 -0.00003 0.00005 0.00002 -3.13758 D29 -0.00341 -0.00007 -0.00003 0.00001 -0.00001 -0.00343 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000958 0.001800 YES RMS Displacement 0.000228 0.001200 YES Predicted change in Energy=-2.046619D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4017 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3914 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0856 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3692 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3997 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4198 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0921 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0985 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0977 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3988 -DE/DX = 0.0 ! ! R11 R(5,12) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3936 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0862 -DE/DX = 0.0 ! ! R14 R(7,8) 1.398 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0871 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0848 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.9585 -DE/DX = 0.0 ! ! A2 A(2,1,13) 118.4918 -DE/DX = 0.0 ! ! A3 A(5,1,13) 121.5489 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.0872 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8898 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.021 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 117.8583 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.0451 -DE/DX = 0.0 ! ! A9 A(3,4,15) 112.0084 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.3293 -DE/DX = 0.0 ! ! A11 A(14,4,15) 108.72 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.606 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.0493 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.5293 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.3879 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0794 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.261 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.3676 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.3709 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.8431 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0646 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.0923 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.5072 -DE/DX = 0.0 ! ! A24 A(2,8,9) 120.6977 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.7937 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -179.1951 -DE/DX = 0.0005 ! ! D2 D(5,1,2,8) 1.3057 -DE/DX = -0.0005 ! ! D3 D(13,1,2,3) 0.4831 -DE/DX = 0.0006 ! ! D4 D(13,1,2,8) -179.0162 -DE/DX = -0.0004 ! ! D5 D(2,1,5,6) -0.8808 -DE/DX = 0.0002 ! ! D6 D(2,1,5,12) 179.7907 -DE/DX = 0.0001 ! ! D7 D(13,1,5,6) 179.4511 -DE/DX = 0.0001 ! ! D8 D(13,1,5,12) 0.1227 -DE/DX = 0.0001 ! ! D9 D(1,2,3,4) -154.8 -DE/DX = -0.0033 ! ! D10 D(8,2,3,4) 24.6762 -DE/DX = -0.0023 ! ! D11 D(1,2,8,7) -0.9708 -DE/DX = 0.0005 ! ! D12 D(1,2,8,9) 179.4575 -DE/DX = 0.0004 ! ! D13 D(3,2,8,7) 179.5718 -DE/DX = -0.0006 ! ! D14 D(3,2,8,9) 0.0001 -DE/DX = -0.0006 ! ! D15 D(2,3,4,14) 168.0281 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -73.5183 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 48.8764 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) 0.1214 -DE/DX = 0.0001 ! ! D19 D(1,5,6,11) -179.6186 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.4452 -DE/DX = 0.0002 ! ! D21 D(12,5,6,11) -0.2948 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.2138 -DE/DX = -0.0001 ! ! D23 D(5,6,7,10) -179.8021 -DE/DX = -0.0002 ! ! D24 D(11,6,7,8) 179.9538 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.0621 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) 0.2129 -DE/DX = -0.0002 ! ! D27 D(6,7,8,9) 179.7886 -DE/DX = -0.0001 ! ! D28 D(10,7,8,2) -179.7713 -DE/DX = -0.0001 ! ! D29 D(10,7,8,9) -0.1956 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01583841 RMS(Int)= 0.00480299 Iteration 2 RMS(Cart)= 0.00020159 RMS(Int)= 0.00480073 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00480073 Iteration 1 RMS(Cart)= 0.00648529 RMS(Int)= 0.00196197 Iteration 2 RMS(Cart)= 0.00265266 RMS(Int)= 0.00218617 Iteration 3 RMS(Cart)= 0.00108432 RMS(Int)= 0.00238640 Iteration 4 RMS(Cart)= 0.00044314 RMS(Int)= 0.00248162 Iteration 5 RMS(Cart)= 0.00018109 RMS(Int)= 0.00252246 Iteration 6 RMS(Cart)= 0.00007400 RMS(Int)= 0.00253945 Iteration 7 RMS(Cart)= 0.00003024 RMS(Int)= 0.00254644 Iteration 8 RMS(Cart)= 0.00001236 RMS(Int)= 0.00254930 Iteration 9 RMS(Cart)= 0.00000505 RMS(Int)= 0.00255048 Iteration 10 RMS(Cart)= 0.00000206 RMS(Int)= 0.00255096 Iteration 11 RMS(Cart)= 0.00000084 RMS(Int)= 0.00255115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.180905 -0.685447 -0.467147 2 6 0 0.287655 0.009817 0.656131 3 8 0 1.641501 -0.016174 0.858924 4 6 0 2.114398 0.088798 2.193646 5 6 0 -1.542483 -0.707280 -0.752759 6 6 0 -2.454840 -0.058325 0.085696 7 6 0 -1.985507 0.612707 1.213378 8 6 0 -0.619697 0.648790 1.509165 9 1 0 -0.272867 1.176976 2.390930 10 1 0 -2.683612 1.116352 1.877234 11 1 0 -3.517839 -0.082651 -0.136102 12 1 0 -1.895095 -1.244551 -1.629419 13 1 0 0.540549 -1.192386 -1.100498 14 1 0 3.175290 -0.168304 2.159144 15 1 0 2.011468 1.109035 2.587825 16 1 0 1.588225 -0.607356 2.859633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401675 0.000000 3 O 2.351075 1.369196 0.000000 4 C 3.598290 2.388970 1.419907 0.000000 5 C 1.391383 2.418389 3.634956 4.763174 0.000000 6 C 2.422745 2.802021 4.168893 5.034186 1.398765 7 C 2.786746 2.416871 3.698150 4.247896 2.409218 8 C 2.424569 1.399729 2.444996 2.873566 2.794058 9 H 3.412576 2.164711 2.726802 2.630985 3.878805 10 H 3.873776 3.397638 4.585430 4.916999 3.397745 11 H 3.407063 3.888183 5.254834 6.097476 2.161587 12 H 2.145209 3.400232 4.495361 5.698217 1.086981 13 H 1.085642 2.143593 2.536711 3.869085 2.166858 14 H 4.292888 3.260247 2.016489 1.092147 5.570194 15 H 4.166475 2.812695 2.095726 1.098570 5.204716 16 H 3.768738 2.632072 2.086905 1.097737 4.781286 6 7 8 9 10 6 C 0.000000 7 C 1.393638 0.000000 8 C 2.427761 1.397937 0.000000 9 H 3.406036 2.153639 1.084795 0.000000 10 H 2.154487 1.087067 2.147983 2.465614 0.000000 11 H 1.086164 2.157003 3.411910 4.301441 2.487381 12 H 2.159182 3.396922 3.880991 4.965745 4.300261 13 H 3.415480 3.872124 3.398006 4.297161 4.959070 14 H 6.000804 5.304552 3.935994 3.708543 6.004710 15 H 5.250837 4.255732 2.880688 2.293811 4.748554 16 H 4.933816 4.119498 2.876906 2.620531 4.710081 11 12 13 14 15 11 H 0.000000 12 H 2.492651 0.000000 13 H 4.316490 2.492958 0.000000 14 H 7.076261 6.420305 4.314611 0.000000 15 H 6.277987 6.211743 4.589539 1.780406 0.000000 16 H 5.943200 5.717615 4.137937 1.789477 1.788579 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9842713 1.5577845 1.2104436 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1018216709 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.81D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000124 0.014921 -0.003313 Rot= 0.999999 0.000444 -0.000379 -0.001046 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.769589383 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000242914 0.002660700 -0.001580165 2 6 -0.000949822 -0.003858005 0.002733798 3 8 0.000493365 -0.002074783 -0.000645776 4 6 -0.000079919 0.002762707 -0.000110218 5 6 -0.000157226 0.000145321 -0.000195332 6 6 0.000076666 -0.000143434 -0.000053536 7 6 0.000086776 0.000162045 0.000094212 8 6 0.000083995 0.000387863 -0.000371514 9 1 0.000122488 0.000033281 0.000038978 10 1 -0.000005621 0.000004045 -0.000001908 11 1 0.000000959 -0.000001055 0.000006139 12 1 -0.000026928 -0.000028768 0.000020818 13 1 -0.000004594 -0.000024797 0.000033918 14 1 0.000032170 0.000032549 0.000019002 15 1 0.000179621 -0.000104572 0.000091518 16 1 -0.000094845 0.000046904 -0.000079934 ------------------------------------------------------------------- Cartesian Forces: Max 0.003858005 RMS 0.000979542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003963141 RMS 0.000637587 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 59 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00769 0.01713 0.02011 0.02078 0.02156 Eigenvalues --- 0.02274 0.02470 0.02751 0.02789 0.02956 Eigenvalues --- 0.09876 0.10219 0.12119 0.12401 0.14714 Eigenvalues --- 0.14822 0.15705 0.15972 0.18908 0.19746 Eigenvalues --- 0.20618 0.20967 0.22253 0.24380 0.27235 Eigenvalues --- 0.33301 0.33555 0.33935 0.34643 0.35172 Eigenvalues --- 0.35181 0.35299 0.35448 0.35697 0.37891 Eigenvalues --- 0.40597 0.42287 0.45792 0.47930 0.49430 Eigenvalues --- 0.516691000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.12465928D-05 EMin= 7.68780604D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00410925 RMS(Int)= 0.00002815 Iteration 2 RMS(Cart)= 0.00004308 RMS(Int)= 0.00001357 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001357 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64878 -0.00005 0.00000 -0.00073 -0.00072 2.64806 R2 2.62933 0.00012 0.00000 0.00061 0.00061 2.62994 R3 2.05157 -0.00001 0.00000 -0.00002 -0.00002 2.05154 R4 2.58741 0.00040 0.00000 0.00119 0.00119 2.58860 R5 2.64511 -0.00017 0.00000 -0.00010 -0.00010 2.64501 R6 2.68324 0.00015 0.00000 0.00084 0.00084 2.68407 R7 2.06386 0.00002 0.00000 0.00018 0.00018 2.06404 R8 2.07600 -0.00008 0.00000 -0.00014 -0.00014 2.07586 R9 2.07442 -0.00003 0.00000 -0.00032 -0.00032 2.07410 R10 2.64328 -0.00005 0.00000 -0.00035 -0.00035 2.64293 R11 2.05410 0.00001 0.00000 -0.00001 -0.00001 2.05409 R12 2.63359 0.00013 0.00000 0.00055 0.00054 2.63413 R13 2.05255 0.00000 0.00000 0.00002 0.00002 2.05257 R14 2.64172 -0.00007 0.00000 -0.00046 -0.00046 2.64125 R15 2.05426 0.00000 0.00000 -0.00001 -0.00001 2.05425 R16 2.04997 0.00009 0.00000 0.00027 0.00027 2.05024 A1 2.09371 0.00000 0.00000 -0.00029 -0.00028 2.09344 A2 2.06802 -0.00001 0.00000 0.00028 0.00027 2.06829 A3 2.12143 0.00001 0.00000 0.00002 0.00001 2.12144 A4 2.02619 0.00050 0.00000 0.00246 0.00239 2.02858 A5 2.09223 0.00007 0.00000 0.00059 0.00055 2.09278 A6 2.16442 -0.00053 0.00000 -0.00257 -0.00263 2.16179 A7 2.05684 -0.00037 0.00000 -0.00167 -0.00167 2.05518 A8 1.85086 0.00002 0.00000 0.00046 0.00046 1.85132 A9 1.95491 0.00030 0.00000 0.00089 0.00089 1.95580 A10 1.94311 -0.00020 0.00000 -0.00064 -0.00064 1.94247 A11 1.89755 -0.00015 0.00000 -0.00107 -0.00107 1.89648 A12 1.91292 0.00006 0.00000 0.00035 0.00035 1.91327 A13 1.90324 -0.00004 0.00000 0.00000 0.00000 1.90325 A14 2.10361 -0.00009 0.00000 -0.00021 -0.00021 2.10340 A15 2.08375 0.00006 0.00000 0.00017 0.00017 2.08392 A16 2.09575 0.00003 0.00000 0.00004 0.00004 2.09579 A17 2.08147 0.00005 0.00000 0.00047 0.00046 2.08193 A18 2.10082 -0.00002 0.00000 -0.00019 -0.00019 2.10063 A19 2.10088 -0.00002 0.00000 -0.00027 -0.00026 2.10061 A20 2.10908 -0.00005 0.00000 -0.00054 -0.00054 2.10855 A21 2.09550 0.00001 0.00000 -0.00001 -0.00001 2.09549 A22 2.07860 0.00003 0.00000 0.00055 0.00055 2.07915 A23 2.08588 0.00003 0.00000 0.00016 0.00017 2.08605 A24 2.10643 -0.00011 0.00000 -0.00121 -0.00122 2.10521 A25 2.09085 0.00008 0.00000 0.00105 0.00105 2.09190 D1 -3.13704 0.00089 0.00000 0.01154 0.01157 -3.12547 D2 0.03169 -0.00072 0.00000 -0.00709 -0.00709 0.02460 D3 -0.00237 0.00098 0.00000 0.01227 0.01229 0.00992 D4 -3.11683 -0.00063 0.00000 -0.00636 -0.00637 -3.12321 D5 -0.01880 0.00025 0.00000 0.00197 0.00198 -0.01682 D6 3.13551 0.00021 0.00000 0.00206 0.00206 3.13757 D7 3.12994 0.00016 0.00000 0.00123 0.00124 3.13118 D8 0.00106 0.00012 0.00000 0.00132 0.00132 0.00238 D9 -2.63894 -0.00396 0.00000 0.00000 0.00000 -2.63894 D10 0.47427 -0.00227 0.00000 0.01955 0.01954 0.49381 D11 -0.02595 0.00075 0.00000 0.00792 0.00792 -0.01802 D12 3.12422 0.00070 0.00000 0.00749 0.00749 3.13170 D13 -3.13814 -0.00102 0.00000 -0.01235 -0.01232 3.13272 D14 0.01202 -0.00107 0.00000 -0.01278 -0.01276 -0.00074 D15 2.93210 -0.00010 0.00000 -0.01996 -0.01996 2.91214 D16 -1.28363 -0.00011 0.00000 -0.02049 -0.02049 -1.30412 D17 0.85255 -0.00008 0.00000 -0.02031 -0.02031 0.83224 D18 0.00021 0.00020 0.00000 0.00226 0.00226 0.00247 D19 -3.13441 -0.00002 0.00000 0.00006 0.00006 -3.13435 D20 3.12901 0.00024 0.00000 0.00217 0.00217 3.13118 D21 -0.00562 0.00002 0.00000 -0.00003 -0.00002 -0.00565 D22 0.00550 -0.00017 0.00000 -0.00138 -0.00138 0.00412 D23 -3.13512 -0.00028 0.00000 -0.00301 -0.00300 -3.13812 D24 3.14013 0.00005 0.00000 0.00082 0.00082 3.14094 D25 -0.00049 -0.00006 0.00000 -0.00081 -0.00081 -0.00130 D26 0.00741 -0.00030 0.00000 -0.00372 -0.00372 0.00369 D27 3.14051 -0.00025 0.00000 -0.00330 -0.00329 3.13722 D28 -3.13516 -0.00019 0.00000 -0.00211 -0.00211 -3.13726 D29 -0.00205 -0.00015 0.00000 -0.00169 -0.00168 -0.00374 Item Value Threshold Converged? Maximum Force 0.000531 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.018186 0.001800 NO RMS Displacement 0.004111 0.001200 NO Predicted change in Energy=-2.068290D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.181093 -0.686742 -0.466766 2 6 0 0.286313 0.003855 0.659392 3 8 0 1.641569 -0.009202 0.858231 4 6 0 2.115129 0.090762 2.193575 5 6 0 -1.542806 -0.707334 -0.753387 6 6 0 -2.455067 -0.059722 0.085897 7 6 0 -1.986123 0.611231 1.214142 8 6 0 -0.620550 0.646719 1.509935 9 1 0 -0.272134 1.176968 2.390012 10 1 0 -2.684365 1.116118 1.876900 11 1 0 -3.517948 -0.083112 -0.136603 12 1 0 -1.895268 -1.242604 -1.631325 13 1 0 0.540658 -1.191724 -1.101322 14 1 0 3.174086 -0.174667 2.159549 15 1 0 2.021092 1.111158 2.589353 16 1 0 1.582750 -0.601703 2.858197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401294 0.000000 3 O 2.353035 1.369827 0.000000 4 C 3.599245 2.388690 1.420351 0.000000 5 C 1.391704 2.418143 3.636612 4.764665 0.000000 6 C 2.422714 2.801447 4.169110 5.035042 1.398577 7 C 2.787170 2.416737 3.697534 4.248582 2.409629 8 C 2.424579 1.399678 2.443795 2.874090 2.794037 9 H 3.412167 2.164048 2.723163 2.630106 3.878938 10 H 3.874202 3.397703 4.584511 4.918006 3.398020 11 H 3.407049 3.887619 5.255072 6.098486 2.161310 12 H 2.145595 3.400051 4.497598 5.700089 1.086977 13 H 1.085630 2.143412 2.539726 3.870410 2.167145 14 H 4.291500 3.259075 2.017279 1.092245 5.569381 15 H 4.173958 2.821405 2.096671 1.098496 5.213655 16 H 3.764805 2.623394 2.086716 1.097569 4.777427 6 7 8 9 10 6 C 0.000000 7 C 1.393924 0.000000 8 C 2.427425 1.397691 0.000000 9 H 3.406397 2.154179 1.084940 0.000000 10 H 2.154732 1.087061 2.148099 2.466950 0.000000 11 H 1.086173 2.157108 3.411548 4.301964 2.487409 12 H 2.159036 3.397299 3.880974 4.965888 4.300451 13 H 3.415448 3.872550 3.398078 4.296597 4.959507 14 H 6.000050 5.304638 3.936487 3.708971 6.005619 15 H 5.260632 4.266017 2.891214 2.302815 4.759090 16 H 4.927815 4.112296 2.868955 2.612176 4.703417 11 12 13 14 15 11 H 0.000000 12 H 2.492329 0.000000 13 H 4.316479 2.493437 0.000000 14 H 7.075593 6.419468 4.313076 0.000000 15 H 6.287932 6.220305 4.595218 1.779739 0.000000 16 H 5.937583 5.715171 4.136650 1.789642 1.788383 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9857454 1.5571630 1.2101532 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0764345606 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.80D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000669 0.000722 0.000540 Rot= 1.000000 -0.000150 -0.000076 -0.000425 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.769610234 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000236557 0.002138236 -0.001381476 2 6 -0.000349564 -0.001900909 0.001903257 3 8 0.000036568 -0.002791532 -0.000337217 4 6 0.000051556 0.002544997 -0.000213785 5 6 -0.000011096 -0.000009542 0.000000236 6 6 0.000003213 -0.000001481 -0.000004356 7 6 0.000016427 0.000007825 0.000015660 8 6 0.000006196 0.000006032 0.000000480 9 1 0.000015770 0.000010857 -0.000002001 10 1 0.000000204 0.000006231 -0.000001575 11 1 -0.000002421 0.000000846 0.000006620 12 1 -0.000005406 -0.000000187 0.000006782 13 1 0.000001180 -0.000005371 0.000001742 14 1 -0.000000116 -0.000005523 0.000001684 15 1 -0.000005745 0.000000486 -0.000001386 16 1 0.000006678 -0.000000965 0.000005335 ------------------------------------------------------------------- Cartesian Forces: Max 0.002791532 RMS 0.000768240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003576538 RMS 0.000556041 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 59 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.09D-05 DEPred=-2.07D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.01D-02 DXNew= 6.1328D-01 1.5041D-01 Trust test= 1.01D+00 RLast= 5.01D-02 DXMaxT set to 3.65D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00780 0.01714 0.02012 0.02078 0.02156 Eigenvalues --- 0.02276 0.02470 0.02743 0.02778 0.02931 Eigenvalues --- 0.09875 0.10220 0.12121 0.12397 0.14716 Eigenvalues --- 0.14819 0.15705 0.15973 0.18914 0.19750 Eigenvalues --- 0.20620 0.20972 0.22244 0.24351 0.27038 Eigenvalues --- 0.33281 0.33553 0.33935 0.34642 0.35172 Eigenvalues --- 0.35181 0.35299 0.35449 0.35678 0.37889 Eigenvalues --- 0.40597 0.42282 0.45792 0.47929 0.49432 Eigenvalues --- 0.516651000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.04117960D-08 EMin= 7.79562765D-03 Quartic linear search produced a step of 0.01225. Iteration 1 RMS(Cart)= 0.00027687 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64806 -0.00003 -0.00001 -0.00007 -0.00008 2.64798 R2 2.62994 0.00000 0.00001 0.00003 0.00003 2.62997 R3 2.05154 0.00000 0.00000 0.00001 0.00001 2.05155 R4 2.58860 0.00000 0.00001 0.00005 0.00007 2.58867 R5 2.64501 -0.00001 0.00000 -0.00001 -0.00001 2.64500 R6 2.68407 0.00001 0.00001 0.00004 0.00005 2.68412 R7 2.06404 0.00000 0.00000 0.00000 0.00000 2.06404 R8 2.07586 0.00000 0.00000 0.00000 -0.00001 2.07585 R9 2.07410 0.00000 0.00000 0.00001 0.00001 2.07411 R10 2.64293 0.00000 0.00000 -0.00001 -0.00001 2.64292 R11 2.05409 0.00000 0.00000 -0.00001 -0.00001 2.05408 R12 2.63413 0.00001 0.00001 0.00003 0.00004 2.63417 R13 2.05257 0.00000 0.00000 0.00000 0.00000 2.05257 R14 2.64125 -0.00001 -0.00001 -0.00003 -0.00004 2.64122 R15 2.05425 0.00000 0.00000 0.00000 0.00000 2.05425 R16 2.05024 0.00001 0.00000 0.00001 0.00001 2.05025 A1 2.09344 -0.00001 0.00000 -0.00005 -0.00005 2.09338 A2 2.06829 0.00000 0.00000 0.00001 0.00001 2.06830 A3 2.12144 0.00001 0.00000 0.00004 0.00004 2.12148 A4 2.02858 0.00003 0.00003 0.00004 0.00007 2.02865 A5 2.09278 0.00003 0.00001 0.00009 0.00010 2.09288 A6 2.16179 -0.00005 -0.00003 -0.00013 -0.00017 2.16163 A7 2.05518 -0.00005 -0.00002 -0.00014 -0.00016 2.05502 A8 1.85132 0.00001 0.00001 0.00004 0.00004 1.85136 A9 1.95580 0.00000 0.00001 -0.00001 0.00000 1.95580 A10 1.94247 0.00001 -0.00001 0.00002 0.00002 1.94248 A11 1.89648 0.00000 -0.00001 0.00004 0.00003 1.89651 A12 1.91327 -0.00001 0.00000 -0.00007 -0.00006 1.91321 A13 1.90325 -0.00001 0.00000 -0.00003 -0.00003 1.90322 A14 2.10340 -0.00001 0.00000 -0.00001 -0.00001 2.10339 A15 2.08392 0.00000 0.00000 0.00001 0.00002 2.08394 A16 2.09579 0.00000 0.00000 0.00000 0.00000 2.09579 A17 2.08193 0.00001 0.00001 0.00003 0.00004 2.08197 A18 2.10063 0.00000 0.00000 -0.00001 -0.00001 2.10062 A19 2.10061 0.00000 0.00000 -0.00003 -0.00003 2.10058 A20 2.10855 -0.00001 -0.00001 -0.00003 -0.00003 2.10851 A21 2.09549 0.00000 0.00000 -0.00002 -0.00002 2.09547 A22 2.07915 0.00001 0.00001 0.00004 0.00005 2.07920 A23 2.08605 -0.00001 0.00000 -0.00003 -0.00003 2.08602 A24 2.10521 0.00000 -0.00001 -0.00003 -0.00004 2.10516 A25 2.09190 0.00001 0.00001 0.00006 0.00007 2.09197 D1 -3.12547 0.00055 0.00014 -0.00005 0.00009 -3.12538 D2 0.02460 -0.00052 -0.00009 -0.00009 -0.00017 0.02442 D3 0.00992 0.00063 0.00015 -0.00001 0.00014 0.01006 D4 -3.12321 -0.00044 -0.00008 -0.00004 -0.00012 -3.12333 D5 -0.01682 0.00020 0.00002 0.00007 0.00010 -0.01672 D6 3.13757 0.00014 0.00003 0.00000 0.00003 3.13760 D7 3.13118 0.00012 0.00002 0.00003 0.00004 3.13122 D8 0.00238 0.00006 0.00002 -0.00004 -0.00003 0.00236 D9 -2.63894 -0.00358 0.00000 0.00000 0.00000 -2.63894 D10 0.49381 -0.00246 0.00024 0.00004 0.00028 0.49409 D11 -0.01802 0.00052 0.00010 0.00005 0.00015 -0.01787 D12 3.13170 0.00047 0.00009 0.00013 0.00022 3.13192 D13 3.13272 -0.00063 -0.00015 0.00001 -0.00014 3.13258 D14 -0.00074 -0.00069 -0.00016 0.00009 -0.00007 -0.00081 D15 2.91214 0.00000 -0.00024 0.00060 0.00035 2.91249 D16 -1.30412 0.00001 -0.00025 0.00067 0.00042 -1.30371 D17 0.83224 0.00000 -0.00025 0.00064 0.00039 0.83263 D18 0.00247 0.00011 0.00003 -0.00002 0.00001 0.00248 D19 -3.13435 -0.00003 0.00000 -0.00002 -0.00001 -3.13437 D20 3.13118 0.00017 0.00003 0.00005 0.00008 3.13126 D21 -0.00565 0.00003 0.00000 0.00005 0.00005 -0.00559 D22 0.00412 -0.00010 -0.00002 -0.00002 -0.00004 0.00408 D23 -3.13812 -0.00018 -0.00004 -0.00007 -0.00010 -3.13822 D24 3.14094 0.00004 0.00001 -0.00002 -0.00001 3.14093 D25 -0.00130 -0.00004 -0.00001 -0.00007 -0.00008 -0.00137 D26 0.00369 -0.00021 -0.00005 0.00001 -0.00004 0.00365 D27 3.13722 -0.00016 -0.00004 -0.00007 -0.00011 3.13710 D28 -3.13726 -0.00014 -0.00003 0.00005 0.00002 -3.13724 D29 -0.00374 -0.00008 -0.00002 -0.00003 -0.00005 -0.00378 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001412 0.001800 YES RMS Displacement 0.000277 0.001200 YES Predicted change in Energy=-2.576706D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4013 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3917 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0856 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3698 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3997 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4204 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0922 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0985 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0976 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3986 -DE/DX = 0.0 ! ! R11 R(5,12) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3939 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0862 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3977 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0871 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0849 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.9451 -DE/DX = 0.0 ! ! A2 A(2,1,13) 118.5044 -DE/DX = 0.0 ! ! A3 A(5,1,13) 121.5495 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.2292 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9073 -DE/DX = 0.0 ! ! A6 A(3,2,8) 123.8615 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 117.7531 -DE/DX = -0.0001 ! ! A8 A(3,4,14) 106.0728 -DE/DX = 0.0 ! ! A9 A(3,4,15) 112.059 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.2953 -DE/DX = 0.0 ! ! A11 A(14,4,15) 108.6602 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.6221 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.0479 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.516 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.3998 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0801 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.2859 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.3573 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.3563 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.8107 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0625 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.1267 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.522 -DE/DX = 0.0 ! ! A24 A(2,8,9) 120.6194 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.857 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -179.076 -DE/DX = 0.0005 ! ! D2 D(5,1,2,8) 1.4093 -DE/DX = -0.0005 ! ! D3 D(13,1,2,3) 0.5682 -DE/DX = 0.0006 ! ! D4 D(13,1,2,8) -178.9465 -DE/DX = -0.0004 ! ! D5 D(2,1,5,6) -0.9637 -DE/DX = 0.0002 ! ! D6 D(2,1,5,12) 179.7696 -DE/DX = 0.0001 ! ! D7 D(13,1,5,6) 179.4032 -DE/DX = 0.0001 ! ! D8 D(13,1,5,12) 0.1365 -DE/DX = 0.0001 ! ! D9 D(1,2,3,4) -151.2 -DE/DX = -0.0036 ! ! D10 D(8,2,3,4) 28.2935 -DE/DX = -0.0025 ! ! D11 D(1,2,8,7) -1.0325 -DE/DX = 0.0005 ! ! D12 D(1,2,8,9) 179.4333 -DE/DX = 0.0005 ! ! D13 D(3,2,8,7) 179.4917 -DE/DX = -0.0006 ! ! D14 D(3,2,8,9) -0.0425 -DE/DX = -0.0007 ! ! D15 D(2,3,4,14) 166.8531 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -74.7208 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 47.6837 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) 0.1415 -DE/DX = 0.0001 ! ! D19 D(1,5,6,11) -179.5852 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.4033 -DE/DX = 0.0002 ! ! D21 D(12,5,6,11) -0.3235 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.236 -DE/DX = -0.0001 ! ! D23 D(5,6,7,10) -179.801 -DE/DX = -0.0002 ! ! D24 D(11,6,7,8) 179.9628 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.0743 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) 0.2115 -DE/DX = -0.0002 ! ! D27 D(6,7,8,9) 179.7492 -DE/DX = -0.0002 ! ! D28 D(10,7,8,2) -179.7519 -DE/DX = -0.0001 ! ! D29 D(10,7,8,9) -0.2141 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01588356 RMS(Int)= 0.00480324 Iteration 2 RMS(Cart)= 0.00019979 RMS(Int)= 0.00480100 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00480100 Iteration 1 RMS(Cart)= 0.00650533 RMS(Int)= 0.00196232 Iteration 2 RMS(Cart)= 0.00266128 RMS(Int)= 0.00218657 Iteration 3 RMS(Cart)= 0.00108799 RMS(Int)= 0.00238686 Iteration 4 RMS(Cart)= 0.00044470 RMS(Int)= 0.00248213 Iteration 5 RMS(Cart)= 0.00018175 RMS(Int)= 0.00252299 Iteration 6 RMS(Cart)= 0.00007428 RMS(Int)= 0.00253999 Iteration 7 RMS(Cart)= 0.00003036 RMS(Int)= 0.00254699 Iteration 8 RMS(Cart)= 0.00001241 RMS(Int)= 0.00254986 Iteration 9 RMS(Cart)= 0.00000507 RMS(Int)= 0.00255103 Iteration 10 RMS(Cart)= 0.00000207 RMS(Int)= 0.00255151 Iteration 11 RMS(Cart)= 0.00000085 RMS(Int)= 0.00255171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176822 -0.679241 -0.461805 2 6 0 0.288218 0.033977 0.651156 3 8 0 1.643239 0.026530 0.852129 4 6 0 2.113272 0.074643 2.191688 5 6 0 -1.539263 -0.716500 -0.743395 6 6 0 -2.454766 -0.066485 0.090436 7 6 0 -1.988569 0.621828 1.209326 8 6 0 -0.622426 0.673926 1.499893 9 1 0 -0.276352 1.215542 2.373966 10 1 0 -2.689570 1.126468 1.869354 11 1 0 -3.518175 -0.103248 -0.127735 12 1 0 -1.889704 -1.267415 -1.612426 13 1 0 0.547391 -1.187309 -1.091081 14 1 0 3.175094 -0.177769 2.148825 15 1 0 2.007465 1.076257 2.630346 16 1 0 1.587210 -0.651204 2.825104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401294 0.000000 3 O 2.353116 1.369864 0.000000 4 C 3.585233 2.388663 1.420444 0.000000 5 C 1.391735 2.418197 3.636772 4.752013 0.000000 6 C 2.422699 2.801511 4.169230 5.030124 1.398549 7 C 2.787092 2.416791 3.697567 4.253181 2.409588 8 C 2.424434 1.399700 2.443759 2.884746 2.793960 9 H 3.411994 2.164002 2.722970 2.654276 3.878874 10 H 3.874118 3.397759 4.584523 4.927223 3.397969 11 H 3.407053 3.887690 5.255205 6.092993 2.161298 12 H 2.145657 3.400113 4.497778 5.682976 1.086983 13 H 1.085636 2.143385 2.539754 3.849815 2.167180 14 H 4.278108 3.259126 2.017359 1.092252 5.557007 15 H 4.173042 2.821232 2.096818 1.098566 5.213002 16 H 3.730464 2.623529 2.086886 1.097639 4.744816 6 7 8 9 10 6 C 0.000000 7 C 1.393926 0.000000 8 C 2.427396 1.397674 0.000000 9 H 3.406404 2.154198 1.084951 0.000000 10 H 2.154720 1.087061 2.148112 2.467020 0.000000 11 H 1.086181 2.157119 3.411530 4.301991 2.487399 12 H 2.158997 3.397248 3.880893 4.965813 4.300379 13 H 3.415432 3.872458 3.397912 4.296369 4.959400 14 H 5.995389 5.308996 3.945587 3.728872 6.014435 15 H 5.260087 4.265454 2.890696 2.302380 4.758548 16 H 4.915067 4.125233 2.897351 2.676029 4.729105 11 12 13 14 15 11 H 0.000000 12 H 2.492291 0.000000 13 H 4.316486 2.493521 0.000000 14 H 7.070229 6.402072 4.291968 0.000000 15 H 6.287364 6.219473 4.593971 1.779832 0.000000 16 H 5.923215 5.671007 4.087192 1.789656 1.788482 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9721503 1.5569919 1.2129467 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0740211734 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.81D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000044 0.014849 -0.002612 Rot= 0.999999 0.000472 -0.000334 -0.001015 Ang= 0.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.769201218 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207378 0.002773952 -0.001678229 2 6 -0.000959837 -0.003981934 0.002965045 3 8 0.000610643 -0.002179529 -0.000890053 4 6 -0.000149372 0.002873619 0.000022605 5 6 -0.000177414 0.000126814 -0.000198553 6 6 0.000088842 -0.000148153 -0.000054180 7 6 0.000085016 0.000161617 0.000103307 8 6 0.000090513 0.000409464 -0.000392975 9 1 0.000134565 0.000037486 0.000032585 10 1 -0.000006198 0.000002311 0.000000138 11 1 0.000000583 0.000003982 0.000004832 12 1 -0.000029560 -0.000021313 0.000017438 13 1 -0.000003986 -0.000015697 0.000028351 14 1 0.000030823 0.000023011 0.000019817 15 1 0.000137717 -0.000104118 0.000089311 16 1 -0.000059714 0.000038487 -0.000069438 ------------------------------------------------------------------- Cartesian Forces: Max 0.003981934 RMS 0.001029621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004116134 RMS 0.000663242 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 60 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00780 0.01714 0.02012 0.02079 0.02156 Eigenvalues --- 0.02276 0.02470 0.02743 0.02778 0.02931 Eigenvalues --- 0.09875 0.10220 0.12121 0.12396 0.14716 Eigenvalues --- 0.14818 0.15705 0.15972 0.18914 0.19751 Eigenvalues --- 0.20618 0.20965 0.22243 0.24353 0.27035 Eigenvalues --- 0.33279 0.33553 0.33934 0.34642 0.35172 Eigenvalues --- 0.35181 0.35299 0.35449 0.35678 0.37890 Eigenvalues --- 0.40595 0.42281 0.45791 0.47929 0.49432 Eigenvalues --- 0.516691000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.13202874D-05 EMin= 7.79551664D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00309699 RMS(Int)= 0.00002627 Iteration 2 RMS(Cart)= 0.00004181 RMS(Int)= 0.00001462 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001462 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64806 -0.00005 0.00000 -0.00079 -0.00078 2.64728 R2 2.63000 0.00013 0.00000 0.00067 0.00067 2.63067 R3 2.05155 -0.00001 0.00000 -0.00002 -0.00002 2.05153 R4 2.58867 0.00043 0.00000 0.00136 0.00136 2.59003 R5 2.64505 -0.00019 0.00000 -0.00011 -0.00011 2.64494 R6 2.68425 0.00015 0.00000 0.00088 0.00088 2.68513 R7 2.06406 0.00002 0.00000 0.00019 0.00019 2.06424 R8 2.07599 -0.00007 0.00000 -0.00015 -0.00015 2.07584 R9 2.07424 -0.00003 0.00000 -0.00030 -0.00030 2.07393 R10 2.64288 -0.00005 0.00000 -0.00039 -0.00040 2.64248 R11 2.05410 0.00001 0.00000 -0.00001 -0.00001 2.05409 R12 2.63414 0.00013 0.00000 0.00058 0.00058 2.63472 R13 2.05258 0.00000 0.00000 0.00002 0.00002 2.05260 R14 2.64122 -0.00008 0.00000 -0.00050 -0.00050 2.64072 R15 2.05425 0.00000 0.00000 -0.00001 -0.00001 2.05424 R16 2.05026 0.00009 0.00000 0.00026 0.00026 2.05052 A1 2.09348 0.00001 0.00000 -0.00028 -0.00027 2.09321 A2 2.06824 -0.00002 0.00000 0.00030 0.00029 2.06854 A3 2.12144 0.00001 0.00000 -0.00001 -0.00002 2.12142 A4 2.02865 0.00056 0.00000 0.00270 0.00263 2.03128 A5 2.09254 0.00007 0.00000 0.00060 0.00056 2.09311 A6 2.16166 -0.00059 0.00000 -0.00282 -0.00289 2.15877 A7 2.05499 -0.00043 0.00000 -0.00196 -0.00196 2.05303 A8 1.85131 0.00002 0.00000 0.00047 0.00047 1.85179 A9 1.95581 0.00027 0.00000 0.00084 0.00084 1.95665 A10 1.94252 -0.00016 0.00000 -0.00052 -0.00052 1.94199 A11 1.89652 -0.00012 0.00000 -0.00093 -0.00093 1.89560 A12 1.91319 0.00004 0.00000 0.00018 0.00018 1.91337 A13 1.90322 -0.00004 0.00000 -0.00005 -0.00005 1.90317 A14 2.10338 -0.00010 0.00000 -0.00024 -0.00024 2.10313 A15 2.08397 0.00007 0.00000 0.00019 0.00019 2.08416 A16 2.09576 0.00003 0.00000 0.00005 0.00005 2.09581 A17 2.08190 0.00005 0.00000 0.00051 0.00050 2.08240 A18 2.10064 -0.00003 0.00000 -0.00020 -0.00020 2.10044 A19 2.10062 -0.00003 0.00000 -0.00029 -0.00029 2.10033 A20 2.10852 -0.00005 0.00000 -0.00058 -0.00058 2.10794 A21 2.09546 0.00002 0.00000 -0.00002 -0.00002 2.09545 A22 2.07920 0.00003 0.00000 0.00060 0.00060 2.07980 A23 2.08612 0.00004 0.00000 0.00019 0.00020 2.08633 A24 2.10508 -0.00013 0.00000 -0.00131 -0.00132 2.10376 A25 2.09194 0.00009 0.00000 0.00113 0.00112 2.09306 D1 -3.13494 0.00092 0.00000 0.01172 0.01175 -3.12318 D2 0.03345 -0.00076 0.00000 -0.00751 -0.00752 0.02593 D3 -0.00086 0.00101 0.00000 0.01240 0.01243 0.01157 D4 -3.11566 -0.00067 0.00000 -0.00683 -0.00684 -3.12250 D5 -0.02022 0.00026 0.00000 0.00220 0.00220 -0.01802 D6 3.13515 0.00021 0.00000 0.00201 0.00201 3.13716 D7 3.12912 0.00017 0.00000 0.00149 0.00151 3.13063 D8 0.00131 0.00012 0.00000 0.00131 0.00131 0.00262 D9 -2.57611 -0.00412 0.00000 0.00000 0.00000 -2.57611 D10 0.53752 -0.00235 0.00000 0.02014 0.02014 0.55765 D11 -0.02698 0.00078 0.00000 0.00831 0.00832 -0.01866 D12 3.12388 0.00073 0.00000 0.00772 0.00772 3.13160 D13 -3.13963 -0.00105 0.00000 -0.01255 -0.01252 3.13103 D14 0.01123 -0.00110 0.00000 -0.01315 -0.01312 -0.00190 D15 2.91248 -0.00007 0.00000 -0.01568 -0.01568 2.89680 D16 -1.30373 -0.00006 0.00000 -0.01605 -0.01605 -1.31977 D17 0.83265 -0.00004 0.00000 -0.01589 -0.01589 0.81676 D18 0.00058 0.00020 0.00000 0.00226 0.00226 0.00284 D19 -3.13383 -0.00003 0.00000 -0.00009 -0.00010 -3.13393 D20 3.12830 0.00026 0.00000 0.00245 0.00245 3.13075 D21 -0.00611 0.00002 0.00000 0.00010 0.00010 -0.00601 D22 0.00587 -0.00018 0.00000 -0.00141 -0.00141 0.00445 D23 -3.13513 -0.00029 0.00000 -0.00313 -0.00312 -3.13825 D24 3.14028 0.00006 0.00000 0.00094 0.00094 3.14122 D25 -0.00071 -0.00006 0.00000 -0.00077 -0.00077 -0.00148 D26 0.00737 -0.00032 0.00000 -0.00388 -0.00388 0.00349 D27 3.13976 -0.00026 0.00000 -0.00331 -0.00330 3.13647 D28 -3.13482 -0.00020 0.00000 -0.00218 -0.00218 -3.13700 D29 -0.00242 -0.00015 0.00000 -0.00161 -0.00160 -0.00402 Item Value Threshold Converged? Maximum Force 0.000592 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.012513 0.001800 NO RMS Displacement 0.003103 0.001200 NO Predicted change in Energy=-2.071276D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177159 -0.680999 -0.461116 2 6 0 0.286839 0.027620 0.654692 3 8 0 1.643160 0.033151 0.851842 4 6 0 2.114107 0.076227 2.191743 5 6 0 -1.539765 -0.716767 -0.743846 6 6 0 -2.455014 -0.067526 0.090516 7 6 0 -1.989123 0.621011 1.209777 8 6 0 -0.623236 0.672191 1.500443 9 1 0 -0.275427 1.216064 2.372596 10 1 0 -2.690201 1.127399 1.868373 11 1 0 -3.518299 -0.103023 -0.128517 12 1 0 -1.890149 -1.265696 -1.614151 13 1 0 0.547250 -1.187355 -1.091526 14 1 0 3.175014 -0.180330 2.148335 15 1 0 2.013238 1.076930 2.633439 16 1 0 1.585009 -0.648896 2.823180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400880 0.000000 3 O 2.355299 1.370586 0.000000 4 C 3.586217 2.388262 1.420909 0.000000 5 C 1.392089 2.417955 3.638628 4.753662 0.000000 6 C 2.422657 2.800911 4.169506 5.031171 1.398339 7 C 2.787530 2.416658 3.696914 4.254121 2.410023 8 C 2.424422 1.399643 2.442458 2.885500 2.793933 9 H 3.411514 2.163269 2.718998 2.653640 3.878994 10 H 3.874558 3.397838 4.583528 4.928580 3.398255 11 H 3.407036 3.887102 5.255503 6.094238 2.160997 12 H 2.146087 3.399939 4.500266 5.685037 1.086978 13 H 1.085625 2.143189 2.543095 3.851173 2.167480 14 H 4.277496 3.258185 2.018179 1.092351 5.557123 15 H 4.179046 2.827887 2.097742 1.098488 5.219889 16 H 3.727313 2.616344 2.086802 1.097479 4.742625 6 7 8 9 10 6 C 0.000000 7 C 1.394232 0.000000 8 C 2.427033 1.397410 0.000000 9 H 3.406772 2.154760 1.085090 0.000000 10 H 2.154979 1.087055 2.148239 2.468448 0.000000 11 H 1.086191 2.157228 3.411138 4.302532 2.487420 12 H 2.158836 3.397650 3.880872 4.965945 4.300576 13 H 3.415381 3.872902 3.397978 4.295738 4.959857 14 H 5.995378 5.309553 3.946296 3.729041 6.015753 15 H 5.267022 4.272420 2.898015 2.307680 4.765523 16 H 4.911947 4.121911 2.893311 2.672512 4.726976 11 12 13 14 15 11 H 0.000000 12 H 2.491945 0.000000 13 H 4.316463 2.494030 0.000000 14 H 7.070394 6.402358 4.291380 0.000000 15 H 6.294331 6.226262 4.599073 1.779256 0.000000 16 H 5.920663 5.669838 4.085560 1.789717 1.788255 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9739071 1.5562540 1.2126072 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0447993241 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.79D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000646 0.000300 0.000689 Rot= 1.000000 -0.000061 -0.000050 -0.000339 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.769222112 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000216444 0.002225149 -0.001473094 2 6 -0.000355731 -0.001975506 0.002106336 3 8 0.000120143 -0.002920124 -0.000572511 4 6 -0.000003483 0.002661314 -0.000086414 5 6 -0.000009644 -0.000008735 -0.000001259 6 6 0.000002922 -0.000000013 -0.000001919 7 6 0.000017005 0.000006281 0.000016683 8 6 0.000006628 0.000007672 0.000000041 9 1 0.000013816 0.000011643 -0.000003232 10 1 0.000000523 0.000004836 0.000000864 11 1 -0.000002886 0.000002187 0.000007542 12 1 -0.000005971 0.000003448 0.000006073 13 1 0.000001691 -0.000002269 -0.000001254 14 1 -0.000003402 -0.000006016 -0.000004113 15 1 -0.000011871 -0.000002921 0.000001147 16 1 0.000013815 -0.000006946 0.000005108 ------------------------------------------------------------------- Cartesian Forces: Max 0.002920124 RMS 0.000811317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003727920 RMS 0.000579607 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 60 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.09D-05 DEPred=-2.07D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.60D-02 DXNew= 6.1328D-01 1.3800D-01 Trust test= 1.01D+00 RLast= 4.60D-02 DXMaxT set to 3.65D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00804 0.01715 0.02013 0.02080 0.02156 Eigenvalues --- 0.02278 0.02468 0.02700 0.02767 0.02896 Eigenvalues --- 0.09874 0.10221 0.12123 0.12392 0.14718 Eigenvalues --- 0.14816 0.15705 0.15972 0.18930 0.19752 Eigenvalues --- 0.20620 0.20971 0.22230 0.24308 0.26820 Eigenvalues --- 0.33253 0.33551 0.33934 0.34640 0.35172 Eigenvalues --- 0.35181 0.35299 0.35450 0.35660 0.37886 Eigenvalues --- 0.40596 0.42275 0.45791 0.47928 0.49436 Eigenvalues --- 0.516631000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.03001466D-07 EMin= 8.04268949D-03 Quartic linear search produced a step of 0.01232. Iteration 1 RMS(Cart)= 0.00063886 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64728 -0.00003 -0.00001 -0.00007 -0.00008 2.64720 R2 2.63067 0.00000 0.00001 0.00002 0.00003 2.63070 R3 2.05153 0.00000 0.00000 0.00001 0.00001 2.05154 R4 2.59003 0.00001 0.00002 0.00007 0.00009 2.59012 R5 2.64494 -0.00001 0.00000 -0.00001 -0.00001 2.64493 R6 2.68513 0.00001 0.00001 0.00003 0.00004 2.68517 R7 2.06424 0.00000 0.00000 -0.00001 -0.00001 2.06423 R8 2.07584 0.00000 0.00000 -0.00001 -0.00001 2.07583 R9 2.07393 0.00000 0.00000 0.00002 0.00001 2.07395 R10 2.64248 0.00000 0.00000 0.00000 -0.00001 2.64247 R11 2.05409 0.00000 0.00000 -0.00001 -0.00001 2.05408 R12 2.63472 0.00001 0.00001 0.00003 0.00003 2.63475 R13 2.05260 0.00000 0.00000 0.00000 0.00000 2.05261 R14 2.64072 -0.00002 -0.00001 -0.00003 -0.00003 2.64069 R15 2.05424 0.00000 0.00000 0.00000 0.00000 2.05424 R16 2.05052 0.00001 0.00000 0.00000 0.00000 2.05053 A1 2.09321 -0.00001 0.00000 -0.00005 -0.00005 2.09316 A2 2.06854 0.00000 0.00000 0.00000 0.00001 2.06854 A3 2.12142 0.00001 0.00000 0.00004 0.00004 2.12147 A4 2.03128 0.00002 0.00003 0.00002 0.00005 2.03133 A5 2.09311 0.00003 0.00001 0.00009 0.00010 2.09320 A6 2.15877 -0.00005 -0.00004 -0.00010 -0.00014 2.15863 A7 2.05303 -0.00006 -0.00002 -0.00014 -0.00017 2.05286 A8 1.85179 0.00000 0.00001 -0.00001 0.00000 1.85178 A9 1.95665 0.00000 0.00001 0.00002 0.00003 1.95668 A10 1.94199 0.00001 -0.00001 0.00004 0.00003 1.94202 A11 1.89560 0.00001 -0.00001 0.00005 0.00004 1.89564 A12 1.91337 -0.00001 0.00000 -0.00007 -0.00007 1.91330 A13 1.90317 -0.00001 0.00000 -0.00003 -0.00003 1.90314 A14 2.10313 -0.00001 0.00000 -0.00001 -0.00002 2.10312 A15 2.08416 0.00000 0.00000 0.00002 0.00002 2.08418 A16 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A17 2.08240 0.00001 0.00001 0.00003 0.00004 2.08244 A18 2.10044 0.00000 0.00000 0.00000 -0.00001 2.10044 A19 2.10033 0.00000 0.00000 -0.00003 -0.00003 2.10030 A20 2.10794 -0.00001 -0.00001 -0.00002 -0.00003 2.10792 A21 2.09545 0.00000 0.00000 -0.00002 -0.00002 2.09543 A22 2.07980 0.00001 0.00001 0.00004 0.00004 2.07984 A23 2.08633 -0.00001 0.00000 -0.00004 -0.00004 2.08629 A24 2.10376 0.00000 -0.00002 0.00000 -0.00002 2.10375 A25 2.09306 0.00001 0.00001 0.00004 0.00005 2.09312 D1 -3.12318 0.00057 0.00014 -0.00001 0.00014 -3.12304 D2 0.02593 -0.00054 -0.00009 -0.00013 -0.00022 0.02571 D3 0.01157 0.00066 0.00015 0.00003 0.00018 0.01175 D4 -3.12250 -0.00046 -0.00008 -0.00010 -0.00018 -3.12268 D5 -0.01802 0.00021 0.00003 0.00009 0.00012 -0.01790 D6 3.13716 0.00015 0.00002 0.00001 0.00004 3.13719 D7 3.13063 0.00013 0.00002 0.00006 0.00008 3.13070 D8 0.00262 0.00006 0.00002 -0.00002 -0.00001 0.00261 D9 -2.57611 -0.00373 0.00000 0.00000 0.00000 -2.57611 D10 0.55765 -0.00256 0.00025 0.00013 0.00038 0.55803 D11 -0.01866 0.00055 0.00010 0.00009 0.00019 -0.01847 D12 3.13160 0.00049 0.00010 0.00018 0.00028 3.13187 D13 3.13103 -0.00066 -0.00015 -0.00005 -0.00020 3.13083 D14 -0.00190 -0.00071 -0.00016 0.00005 -0.00012 -0.00201 D15 2.89680 0.00001 -0.00019 0.00152 0.00133 2.89813 D16 -1.31977 0.00002 -0.00020 0.00159 0.00139 -1.31838 D17 0.81676 0.00002 -0.00020 0.00159 0.00140 0.81816 D18 0.00284 0.00011 0.00003 -0.00001 0.00002 0.00286 D19 -3.13393 -0.00003 0.00000 -0.00002 -0.00002 -3.13395 D20 3.13075 0.00018 0.00003 0.00008 0.00011 3.13086 D21 -0.00601 0.00003 0.00000 0.00006 0.00006 -0.00595 D22 0.00445 -0.00011 -0.00002 -0.00004 -0.00006 0.00440 D23 -3.13825 -0.00019 -0.00004 -0.00009 -0.00013 -3.13838 D24 3.14122 0.00004 0.00001 -0.00002 -0.00001 3.14121 D25 -0.00148 -0.00004 -0.00001 -0.00008 -0.00009 -0.00157 D26 0.00349 -0.00022 -0.00005 0.00000 -0.00005 0.00344 D27 3.13647 -0.00016 -0.00004 -0.00010 -0.00014 3.13633 D28 -3.13700 -0.00014 -0.00003 0.00005 0.00002 -3.13698 D29 -0.00402 -0.00008 -0.00002 -0.00004 -0.00006 -0.00408 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002979 0.001800 NO RMS Displacement 0.000639 0.001200 YES Predicted change in Energy=-5.698559D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177185 -0.681163 -0.461104 2 6 0 0.286829 0.027409 0.654677 3 8 0 1.643203 0.033070 0.851785 4 6 0 2.113978 0.076126 2.191773 5 6 0 -1.539821 -0.716844 -0.743778 6 6 0 -2.454959 -0.067437 0.090569 7 6 0 -1.988981 0.621211 1.209747 8 6 0 -0.623096 0.672266 1.500362 9 1 0 -0.275130 1.216307 2.372350 10 1 0 -2.690008 1.127816 1.868231 11 1 0 -3.518258 -0.102843 -0.128419 12 1 0 -1.890296 -1.265758 -1.614049 13 1 0 0.547201 -1.187571 -1.091508 14 1 0 3.175232 -0.178964 2.148330 15 1 0 2.011662 1.076444 2.633996 16 1 0 1.585873 -0.650070 2.822818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400839 0.000000 3 O 2.355338 1.370633 0.000000 4 C 3.586178 2.388203 1.420933 0.000000 5 C 1.392104 2.417899 3.638658 4.753578 0.000000 6 C 2.422655 2.800823 4.169470 5.030989 1.398335 7 C 2.787567 2.416612 3.696864 4.253912 2.410061 8 C 2.424450 1.399638 2.442404 2.885309 2.793953 9 H 3.411517 2.163256 2.718854 2.653386 3.879016 10 H 3.874595 3.397818 4.583486 4.928388 3.398278 11 H 3.407038 3.887016 5.255469 6.094047 2.160990 12 H 2.146109 3.399893 4.500323 5.684993 1.086973 13 H 1.085630 2.143159 2.543143 3.851189 2.167523 14 H 4.277856 3.258292 2.018192 1.092346 5.557457 15 H 4.178501 2.827230 2.097776 1.098483 5.219029 16 H 3.727397 2.616740 2.086849 1.097485 4.742892 6 7 8 9 10 6 C 0.000000 7 C 1.394250 0.000000 8 C 2.427014 1.397392 0.000000 9 H 3.406784 2.154778 1.085092 0.000000 10 H 2.154985 1.087055 2.148250 2.468522 0.000000 11 H 1.086193 2.157228 3.411112 4.302543 2.487394 12 H 2.158827 3.397678 3.880888 4.965962 4.300582 13 H 3.415401 3.872943 3.397997 4.295715 4.959898 14 H 5.995487 5.309455 3.946106 3.728534 6.015578 15 H 5.265756 4.270933 2.896625 2.305957 4.763899 16 H 4.912532 4.122831 2.894306 2.673877 4.728137 11 12 13 14 15 11 H 0.000000 12 H 2.491932 0.000000 13 H 4.316495 2.494104 0.000000 14 H 7.070516 6.402827 4.291898 0.000000 15 H 6.292986 6.225518 4.598890 1.779274 0.000000 16 H 5.921268 5.669975 4.085303 1.789675 1.788239 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9737112 1.5563271 1.2126479 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0463372724 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.79D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000028 -0.000147 -0.000007 Rot= 1.000000 0.000027 0.000000 0.000025 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.769222186 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000202568 0.002204022 -0.001477542 2 6 -0.000307891 -0.001931492 0.002113056 3 8 0.000103168 -0.002927138 -0.000550279 4 6 0.000002626 0.002651729 -0.000094708 5 6 -0.000004189 -0.000003200 0.000002820 6 6 -0.000001573 0.000002156 0.000002281 7 6 0.000008256 0.000002602 0.000005675 8 6 -0.000003109 0.000001332 -0.000002030 9 1 0.000004782 0.000005198 -0.000003812 10 1 0.000001535 0.000003299 0.000002609 11 1 -0.000001769 0.000001749 0.000006556 12 1 -0.000006365 0.000001176 0.000004279 13 1 -0.000002871 -0.000002181 -0.000000225 14 1 -0.000001123 -0.000002570 -0.000007907 15 1 0.000000047 -0.000002924 -0.000000733 16 1 0.000005906 -0.000003758 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.002927138 RMS 0.000807453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003721225 RMS 0.000578444 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 60 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.43D-08 DEPred=-5.70D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 2.51D-03 DXMaxT set to 3.65D-01 ITU= 0 1 0 Eigenvalues --- 0.00593 0.01704 0.01961 0.02083 0.02155 Eigenvalues --- 0.02252 0.02427 0.02557 0.02761 0.02880 Eigenvalues --- 0.09874 0.10152 0.12103 0.12396 0.14691 Eigenvalues --- 0.14809 0.15703 0.15971 0.18951 0.19715 Eigenvalues --- 0.20664 0.21231 0.22273 0.24292 0.27607 Eigenvalues --- 0.33378 0.33554 0.33979 0.34605 0.35171 Eigenvalues --- 0.35179 0.35300 0.35447 0.35804 0.37884 Eigenvalues --- 0.40607 0.42287 0.45907 0.47926 0.49414 Eigenvalues --- 0.522801000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.43150257D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.45613 -0.45613 Iteration 1 RMS(Cart)= 0.00040480 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64720 -0.00001 -0.00004 0.00002 -0.00002 2.64718 R2 2.63070 0.00000 0.00001 -0.00001 0.00000 2.63070 R3 2.05154 0.00000 0.00000 0.00000 0.00000 2.05155 R4 2.59012 0.00001 0.00004 0.00000 0.00004 2.59016 R5 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R6 2.68517 0.00000 0.00002 -0.00003 -0.00001 2.68516 R7 2.06423 0.00000 0.00000 -0.00001 -0.00001 2.06422 R8 2.07583 0.00000 0.00000 0.00000 -0.00001 2.07583 R9 2.07395 0.00000 0.00001 0.00001 0.00002 2.07396 R10 2.64247 0.00000 0.00000 0.00000 0.00000 2.64246 R11 2.05408 0.00000 0.00000 0.00000 0.00000 2.05408 R12 2.63475 0.00000 0.00002 -0.00001 0.00001 2.63476 R13 2.05261 0.00000 0.00000 0.00000 0.00000 2.05261 R14 2.64069 0.00000 -0.00002 0.00000 -0.00001 2.64067 R15 2.05424 0.00000 0.00000 0.00000 0.00000 2.05424 R16 2.05053 0.00000 0.00000 -0.00001 0.00000 2.05052 A1 2.09316 0.00000 -0.00002 0.00003 0.00000 2.09316 A2 2.06854 0.00000 0.00000 -0.00002 -0.00002 2.06852 A3 2.12147 0.00000 0.00002 -0.00001 0.00001 2.12148 A4 2.03133 0.00000 0.00002 -0.00003 -0.00001 2.03132 A5 2.09320 0.00001 0.00004 -0.00003 0.00001 2.09321 A6 2.15863 0.00000 -0.00006 0.00007 0.00000 2.15863 A7 2.05286 -0.00001 -0.00008 0.00005 -0.00003 2.05283 A8 1.85178 0.00000 0.00000 -0.00004 -0.00004 1.85174 A9 1.95668 0.00000 0.00001 0.00005 0.00006 1.95674 A10 1.94202 0.00000 0.00001 0.00000 0.00001 1.94204 A11 1.89564 0.00000 0.00002 0.00000 0.00002 1.89565 A12 1.91330 0.00000 -0.00003 0.00000 -0.00003 1.91327 A13 1.90314 0.00000 -0.00001 -0.00001 -0.00002 1.90312 A14 2.10312 0.00000 -0.00001 0.00000 -0.00001 2.10311 A15 2.08418 0.00000 0.00001 0.00001 0.00002 2.08419 A16 2.09581 0.00000 0.00000 -0.00001 -0.00001 2.09581 A17 2.08244 0.00000 0.00002 -0.00001 0.00000 2.08245 A18 2.10044 0.00000 0.00000 0.00000 0.00000 2.10044 A19 2.10030 0.00000 -0.00001 0.00001 -0.00001 2.10029 A20 2.10792 0.00000 -0.00001 0.00001 0.00000 2.10792 A21 2.09543 0.00000 -0.00001 -0.00001 -0.00002 2.09541 A22 2.07984 0.00000 0.00002 0.00000 0.00002 2.07986 A23 2.08629 0.00000 -0.00002 0.00001 -0.00001 2.08628 A24 2.10375 0.00000 -0.00001 0.00001 0.00000 2.10375 A25 2.09312 0.00000 0.00002 -0.00002 0.00000 2.09312 D1 -3.12304 0.00057 0.00006 -0.00004 0.00002 -3.12302 D2 0.02571 -0.00054 -0.00010 -0.00005 -0.00015 0.02556 D3 0.01175 0.00065 0.00008 -0.00002 0.00006 0.01181 D4 -3.12268 -0.00046 -0.00008 -0.00003 -0.00011 -3.12280 D5 -0.01790 0.00021 0.00005 0.00002 0.00008 -0.01783 D6 3.13719 0.00015 0.00002 0.00001 0.00002 3.13722 D7 3.13070 0.00013 0.00004 0.00000 0.00003 3.13074 D8 0.00261 0.00006 0.00000 -0.00001 -0.00002 0.00259 D9 -2.57611 -0.00372 0.00000 0.00000 0.00000 -2.57611 D10 0.55803 -0.00257 0.00017 0.00000 0.00018 0.55821 D11 -0.01847 0.00054 0.00009 0.00004 0.00013 -0.01834 D12 3.13187 0.00048 0.00013 0.00006 0.00019 3.13206 D13 3.13083 -0.00065 -0.00009 0.00004 -0.00005 3.13077 D14 -0.00201 -0.00071 -0.00005 0.00006 0.00000 -0.00201 D15 2.89813 0.00000 0.00061 0.00033 0.00093 2.89906 D16 -1.31838 0.00001 0.00063 0.00033 0.00096 -1.31742 D17 0.81816 0.00001 0.00064 0.00035 0.00098 0.81914 D18 0.00286 0.00011 0.00001 0.00001 0.00002 0.00288 D19 -3.13395 -0.00003 -0.00001 0.00002 0.00001 -3.13394 D20 3.13086 0.00018 0.00005 0.00003 0.00007 3.13094 D21 -0.00595 0.00003 0.00003 0.00004 0.00007 -0.00588 D22 0.00440 -0.00011 -0.00003 -0.00002 -0.00004 0.00436 D23 -3.13838 -0.00018 -0.00006 -0.00001 -0.00007 -3.13845 D24 3.14121 0.00004 0.00000 -0.00003 -0.00004 3.14118 D25 -0.00157 -0.00004 -0.00004 -0.00002 -0.00006 -0.00163 D26 0.00344 -0.00022 -0.00002 -0.00001 -0.00003 0.00341 D27 3.13633 -0.00016 -0.00006 -0.00003 -0.00009 3.13624 D28 -3.13698 -0.00014 0.00001 -0.00002 -0.00001 -3.13698 D29 -0.00408 -0.00008 -0.00003 -0.00004 -0.00007 -0.00415 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001631 0.001800 YES RMS Displacement 0.000405 0.001200 YES Predicted change in Energy=-1.694440D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4008 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3921 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0856 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3706 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3996 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4209 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0923 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0985 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0975 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3983 -DE/DX = 0.0 ! ! R11 R(5,12) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3942 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0862 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3974 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0871 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0851 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.9291 -DE/DX = 0.0 ! ! A2 A(2,1,13) 118.5187 -DE/DX = 0.0 ! ! A3 A(5,1,13) 121.5511 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.3867 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9317 -DE/DX = 0.0 ! ! A6 A(3,2,8) 123.6802 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.6202 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.0993 -DE/DX = 0.0 ! ! A9 A(3,4,15) 112.1095 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.2698 -DE/DX = 0.0 ! ! A11 A(14,4,15) 108.6121 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.6239 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.042 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.4997 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.4145 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0812 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.3151 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.3461 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.3383 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.7747 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0593 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.166 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.5356 -DE/DX = 0.0 ! ! A24 A(2,8,9) 120.5357 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.9268 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -178.9372 -DE/DX = 0.0006 ! ! D2 D(5,1,2,8) 1.4729 -DE/DX = -0.0005 ! ! D3 D(13,1,2,3) 0.6732 -DE/DX = 0.0007 ! ! D4 D(13,1,2,8) -178.9167 -DE/DX = -0.0005 ! ! D5 D(2,1,5,6) -1.0256 -DE/DX = 0.0002 ! ! D6 D(2,1,5,12) 179.7479 -DE/DX = 0.0001 ! ! D7 D(13,1,5,6) 179.376 -DE/DX = 0.0001 ! ! D8 D(13,1,5,12) 0.1496 -DE/DX = 0.0001 ! ! D9 D(1,2,3,4) -147.6 -DE/DX = -0.0037 ! ! D10 D(8,2,3,4) 31.9729 -DE/DX = -0.0026 ! ! D11 D(1,2,8,7) -1.0583 -DE/DX = 0.0005 ! ! D12 D(1,2,8,9) 179.4432 -DE/DX = 0.0005 ! ! D13 D(3,2,8,7) 179.3832 -DE/DX = -0.0006 ! ! D14 D(3,2,8,9) -0.1153 -DE/DX = -0.0007 ! ! D15 D(2,3,4,14) 166.0505 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -75.5377 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 46.8769 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) 0.1638 -DE/DX = 0.0001 ! ! D19 D(1,5,6,11) -179.5623 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.3851 -DE/DX = 0.0002 ! ! D21 D(12,5,6,11) -0.3409 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.2521 -DE/DX = -0.0001 ! ! D23 D(5,6,7,10) -179.816 -DE/DX = -0.0002 ! ! D24 D(11,6,7,8) 179.9782 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.09 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) 0.197 -DE/DX = -0.0002 ! ! D27 D(6,7,8,9) 179.6986 -DE/DX = -0.0002 ! ! D28 D(10,7,8,2) -179.7355 -DE/DX = -0.0001 ! ! D29 D(10,7,8,9) -0.2339 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01593281 RMS(Int)= 0.00480357 Iteration 2 RMS(Cart)= 0.00019784 RMS(Int)= 0.00480134 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00480134 Iteration 1 RMS(Cart)= 0.00652704 RMS(Int)= 0.00196275 Iteration 2 RMS(Cart)= 0.00267059 RMS(Int)= 0.00218706 Iteration 3 RMS(Cart)= 0.00109196 RMS(Int)= 0.00238744 Iteration 4 RMS(Cart)= 0.00044638 RMS(Int)= 0.00248276 Iteration 5 RMS(Cart)= 0.00018246 RMS(Int)= 0.00252365 Iteration 6 RMS(Cart)= 0.00007458 RMS(Int)= 0.00254066 Iteration 7 RMS(Cart)= 0.00003048 RMS(Int)= 0.00254767 Iteration 8 RMS(Cart)= 0.00001246 RMS(Int)= 0.00255054 Iteration 9 RMS(Cart)= 0.00000509 RMS(Int)= 0.00255171 Iteration 10 RMS(Cart)= 0.00000208 RMS(Int)= 0.00255219 Iteration 11 RMS(Cart)= 0.00000085 RMS(Int)= 0.00255239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.172637 -0.673582 -0.455043 2 6 0 0.288243 0.057515 0.647464 3 8 0 1.644207 0.068572 0.847286 4 6 0 2.112416 0.059647 2.188898 5 6 0 -1.535669 -0.725808 -0.733277 6 6 0 -2.454528 -0.073932 0.094997 7 6 0 -1.992041 0.632013 1.204792 8 6 0 -0.625901 0.699551 1.490777 9 1 0 -0.280937 1.254954 2.356778 10 1 0 -2.696158 1.138413 1.860131 11 1 0 -3.518103 -0.122623 -0.120096 12 1 0 -1.883503 -1.290316 -1.594598 13 1 0 0.554560 -1.183125 -1.079662 14 1 0 3.176493 -0.181677 2.136679 15 1 0 1.998343 1.039048 2.673233 16 1 0 1.591458 -0.698649 2.787420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400870 0.000000 3 O 2.355372 1.370653 0.000000 4 C 3.570647 2.388228 1.420993 0.000000 5 C 1.392120 2.417994 3.638795 4.739681 0.000000 6 C 2.422633 2.800944 4.169637 5.025857 1.398314 7 C 2.787447 2.416683 3.696969 4.259418 2.409992 8 C 2.424285 1.399659 2.442459 2.897453 2.793875 9 H 3.411351 2.163233 2.718869 2.680500 3.878944 10 H 3.874469 3.397874 4.583578 4.939049 3.398208 11 H 3.407035 3.887141 5.255648 6.088302 2.160988 12 H 2.146161 3.399996 4.500457 5.666093 1.086983 13 H 1.085633 2.143147 2.543070 3.828170 2.167528 14 H 4.263293 3.258368 2.018182 1.092348 5.544114 15 H 4.175209 2.826940 2.097932 1.098553 5.216155 16 H 3.691372 2.617167 2.086991 1.097560 4.709031 6 7 8 9 10 6 C 0.000000 7 C 1.394237 0.000000 8 C 2.427005 1.397386 0.000000 9 H 3.406771 2.154764 1.085095 0.000000 10 H 2.154962 1.087056 2.148252 2.468508 0.000000 11 H 1.086199 2.157236 3.411116 4.302542 2.487389 12 H 2.158794 3.397603 3.880807 4.965882 4.300498 13 H 3.415369 3.872807 3.397810 4.295509 4.959747 14 H 5.990699 5.314532 3.956255 3.750490 6.025541 15 H 5.264417 4.271436 2.898296 2.311250 4.765433 16 H 4.899941 4.137251 2.924539 2.740051 4.755872 11 12 13 14 15 11 H 0.000000 12 H 2.491903 0.000000 13 H 4.316482 2.494153 0.000000 14 H 7.064994 6.383969 4.268756 0.000000 15 H 6.291530 6.221659 4.594212 1.779353 0.000000 16 H 5.907036 5.623834 4.032890 1.789709 1.788346 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9593273 1.5560435 1.2156437 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0424446570 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.80D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000059 0.014788 -0.001886 Rot= 0.999999 0.000492 -0.000285 -0.000985 Ang= 0.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.768801489 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000163814 0.002823794 -0.001748181 2 6 -0.000941747 -0.004049092 0.003162700 3 8 0.000719493 -0.002203539 -0.001138306 4 6 -0.000214966 0.002913358 0.000176803 5 6 -0.000193249 0.000109738 -0.000199330 6 6 0.000099898 -0.000152368 -0.000050320 7 6 0.000073277 0.000159201 0.000105016 8 6 0.000106099 0.000426882 -0.000407467 9 1 0.000139700 0.000046139 0.000028415 10 1 -0.000005380 0.000000116 0.000003119 11 1 0.000000160 0.000008813 0.000002277 12 1 -0.000030811 -0.000015803 0.000013708 13 1 -0.000005194 -0.000007372 0.000021706 14 1 0.000031971 0.000014991 0.000020842 15 1 0.000087557 -0.000103697 0.000071558 16 1 -0.000030625 0.000028839 -0.000062541 ------------------------------------------------------------------- Cartesian Forces: Max 0.004049092 RMS 0.001062202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004185478 RMS 0.000676332 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 61 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00593 0.01704 0.01961 0.02083 0.02155 Eigenvalues --- 0.02252 0.02427 0.02557 0.02761 0.02880 Eigenvalues --- 0.09874 0.10152 0.12102 0.12396 0.14690 Eigenvalues --- 0.14809 0.15703 0.15971 0.18951 0.19716 Eigenvalues --- 0.20662 0.21220 0.22272 0.24295 0.27605 Eigenvalues --- 0.33376 0.33553 0.33978 0.34605 0.35171 Eigenvalues --- 0.35179 0.35300 0.35447 0.35803 0.37885 Eigenvalues --- 0.40605 0.42286 0.45906 0.47926 0.49413 Eigenvalues --- 0.522831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.18539969D-05 EMin= 5.92559751D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00418789 RMS(Int)= 0.00002886 Iteration 2 RMS(Cart)= 0.00004261 RMS(Int)= 0.00001569 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001569 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64726 -0.00004 0.00000 -0.00080 -0.00079 2.64647 R2 2.63072 0.00014 0.00000 0.00068 0.00068 2.63140 R3 2.05155 -0.00001 0.00000 -0.00002 -0.00002 2.05153 R4 2.59016 0.00045 0.00000 0.00162 0.00162 2.59178 R5 2.64497 -0.00019 0.00000 -0.00010 -0.00010 2.64488 R6 2.68529 0.00015 0.00000 0.00071 0.00071 2.68600 R7 2.06424 0.00002 0.00000 0.00011 0.00011 2.06435 R8 2.07596 -0.00007 0.00000 -0.00021 -0.00021 2.07576 R9 2.07409 -0.00004 0.00000 -0.00017 -0.00017 2.07392 R10 2.64243 -0.00006 0.00000 -0.00045 -0.00045 2.64198 R11 2.05410 0.00001 0.00000 -0.00001 -0.00001 2.05409 R12 2.63473 0.00013 0.00000 0.00057 0.00056 2.63528 R13 2.05262 0.00000 0.00000 0.00001 0.00001 2.05263 R14 2.64068 -0.00007 0.00000 -0.00055 -0.00055 2.64013 R15 2.05424 0.00000 0.00000 -0.00001 -0.00001 2.05423 R16 2.05053 0.00009 0.00000 0.00021 0.00021 2.05074 A1 2.09324 0.00001 0.00000 -0.00012 -0.00011 2.09313 A2 2.06847 -0.00001 0.00000 0.00018 0.00018 2.06865 A3 2.12145 0.00001 0.00000 -0.00005 -0.00006 2.12139 A4 2.03132 0.00063 0.00000 0.00272 0.00265 2.03397 A5 2.09290 0.00007 0.00000 0.00045 0.00041 2.09331 A6 2.15866 -0.00065 0.00000 -0.00269 -0.00276 2.15589 A7 2.05280 -0.00052 0.00000 -0.00216 -0.00216 2.05063 A8 1.85170 0.00003 0.00000 0.00017 0.00017 1.85187 A9 1.95675 0.00022 0.00000 0.00112 0.00112 1.95786 A10 1.94207 -0.00013 0.00000 -0.00042 -0.00042 1.94165 A11 1.89567 -0.00009 0.00000 -0.00068 -0.00068 1.89499 A12 1.91325 0.00002 0.00000 -0.00003 -0.00003 1.91322 A13 1.90313 -0.00004 0.00000 -0.00017 -0.00017 1.90295 A14 2.10309 -0.00010 0.00000 -0.00030 -0.00030 2.10279 A15 2.08423 0.00007 0.00000 0.00029 0.00029 2.08452 A16 2.09578 0.00003 0.00000 0.00002 0.00002 2.09580 A17 2.08238 0.00006 0.00000 0.00048 0.00047 2.08286 A18 2.10045 -0.00003 0.00000 -0.00018 -0.00018 2.10028 A19 2.10032 -0.00003 0.00000 -0.00028 -0.00028 2.10004 A20 2.10793 -0.00005 0.00000 -0.00053 -0.00053 2.10739 A21 2.09541 0.00002 0.00000 -0.00011 -0.00011 2.09530 A22 2.07985 0.00003 0.00000 0.00064 0.00064 2.08049 A23 2.08637 0.00004 0.00000 0.00025 0.00026 2.08664 A24 2.10367 -0.00013 0.00000 -0.00126 -0.00127 2.10241 A25 2.09310 0.00009 0.00000 0.00101 0.00101 2.09410 D1 -3.13261 0.00094 0.00000 0.01168 0.01171 -3.12090 D2 0.03458 -0.00078 0.00000 -0.00852 -0.00853 0.02606 D3 0.00087 0.00103 0.00000 0.01246 0.01248 0.01335 D4 -3.11512 -0.00069 0.00000 -0.00774 -0.00775 -3.12287 D5 -0.02133 0.00027 0.00000 0.00269 0.00269 -0.01864 D6 3.13476 0.00021 0.00000 0.00200 0.00200 3.13676 D7 3.12863 0.00018 0.00000 0.00189 0.00190 3.13052 D8 0.00154 0.00012 0.00000 0.00119 0.00120 0.00273 D9 -2.51328 -0.00419 0.00000 0.00000 0.00000 -2.51327 D10 0.60165 -0.00239 0.00000 0.02110 0.02109 0.62274 D11 -0.02745 0.00081 0.00000 0.00921 0.00921 -0.01823 D12 3.12403 0.00075 0.00000 0.00879 0.00878 3.13281 D13 -3.14147 -0.00106 0.00000 -0.01262 -0.01259 3.12912 D14 0.01000 -0.00112 0.00000 -0.01304 -0.01302 -0.00302 D15 2.89905 -0.00004 0.00000 -0.00524 -0.00524 2.89381 D16 -1.31744 -0.00001 0.00000 -0.00535 -0.00535 -1.32279 D17 0.81916 -0.00001 0.00000 -0.00508 -0.00508 0.81408 D18 0.00098 0.00021 0.00000 0.00240 0.00240 0.00338 D19 -3.13340 -0.00003 0.00000 -0.00008 -0.00008 -3.13349 D20 3.12798 0.00027 0.00000 0.00310 0.00310 3.13108 D21 -0.00641 0.00003 0.00000 0.00062 0.00062 -0.00579 D22 0.00614 -0.00018 0.00000 -0.00167 -0.00167 0.00448 D23 -3.13536 -0.00030 0.00000 -0.00345 -0.00345 -3.13881 D24 3.14053 0.00006 0.00000 0.00081 0.00081 3.14134 D25 -0.00097 -0.00006 0.00000 -0.00097 -0.00096 -0.00194 D26 0.00712 -0.00033 0.00000 -0.00414 -0.00414 0.00298 D27 3.13889 -0.00027 0.00000 -0.00374 -0.00372 3.13517 D28 -3.13456 -0.00021 0.00000 -0.00238 -0.00237 -3.13694 D29 -0.00279 -0.00015 0.00000 -0.00197 -0.00196 -0.00475 Item Value Threshold Converged? Maximum Force 0.000651 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.013085 0.001800 NO RMS Displacement 0.004197 0.001200 NO Predicted change in Energy=-2.096584D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.173356 -0.676108 -0.453568 2 6 0 0.286789 0.050591 0.651618 3 8 0 1.644018 0.074013 0.847614 4 6 0 2.113593 0.060129 2.189107 5 6 0 -1.536538 -0.726476 -0.733198 6 6 0 -2.454925 -0.074247 0.094916 7 6 0 -1.992530 0.632749 1.204452 8 6 0 -0.626693 0.698843 1.490797 9 1 0 -0.279987 1.257504 2.354144 10 1 0 -2.696625 1.141996 1.857598 11 1 0 -3.518381 -0.121340 -0.121154 12 1 0 -1.884472 -1.289159 -1.595663 13 1 0 0.553919 -1.184522 -1.079001 14 1 0 3.178928 -0.175386 2.134819 15 1 0 1.995486 1.035721 2.679869 16 1 0 1.597016 -0.704310 2.783431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400450 0.000000 3 O 2.357669 1.371508 0.000000 4 C 3.571541 2.387714 1.421371 0.000000 5 C 1.392478 2.417864 3.640836 4.741525 0.000000 6 C 2.422526 2.800446 4.170117 5.027429 1.398074 7 C 2.787746 2.416573 3.696484 4.261183 2.410374 8 C 2.424162 1.399608 2.441357 2.899096 2.793834 9 H 3.410787 2.162514 2.715157 2.681448 3.879017 10 H 3.874775 3.397987 4.582776 4.941511 3.398413 11 H 3.406972 3.886650 5.256143 6.090103 2.160668 12 H 2.146656 3.399937 4.503119 5.668296 1.086976 13 H 1.085624 2.142873 2.546384 3.829134 2.167809 14 H 4.264771 3.258132 2.018674 1.092407 5.546606 15 H 4.177638 2.829122 2.098944 1.098442 5.218194 16 H 3.689604 2.613657 2.086956 1.097470 4.710237 6 7 8 9 10 6 C 0.000000 7 C 1.394533 0.000000 8 C 2.426641 1.397094 0.000000 9 H 3.407055 2.155206 1.085207 0.000000 10 H 2.155159 1.087053 2.148382 2.469826 0.000000 11 H 1.086205 2.157337 3.410711 4.302965 2.487320 12 H 2.158585 3.397948 3.880773 4.965968 4.300596 13 H 3.415251 3.873116 3.397760 4.294808 4.960075 14 H 5.992640 5.316261 3.957498 3.750382 6.027808 15 H 5.264995 4.271242 2.898827 2.309342 4.764801 16 H 4.903399 4.143156 2.929953 2.748844 4.764596 11 12 13 14 15 11 H 0.000000 12 H 2.491513 0.000000 13 H 4.316417 2.494722 0.000000 14 H 7.067268 6.387097 4.270558 0.000000 15 H 6.291840 6.224091 4.597466 1.778874 0.000000 16 H 5.911325 5.624880 4.029521 1.789665 1.788074 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9617066 1.5550063 1.2151821 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0054405249 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.79D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000628 -0.000639 0.000973 Rot= 1.000000 0.000138 -0.000004 -0.000127 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.768822980 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000222066 0.002218035 -0.001517876 2 6 -0.000375203 -0.002016326 0.002218595 3 8 0.000150492 -0.002889692 -0.000836867 4 6 -0.000064992 0.002649787 0.000101064 5 6 -0.000022712 0.000008288 -0.000012691 6 6 0.000006961 -0.000012778 -0.000000759 7 6 -0.000013571 0.000012590 0.000022227 8 6 0.000058009 0.000015743 0.000011248 9 1 0.000016163 0.000001258 0.000018924 10 1 0.000009726 0.000006212 0.000007551 11 1 -0.000006245 0.000009817 0.000002678 12 1 0.000002359 -0.000002108 0.000005963 13 1 -0.000002513 -0.000007775 -0.000006859 14 1 0.000013041 -0.000008033 0.000012180 15 1 -0.000008268 0.000006524 -0.000017036 16 1 0.000014686 0.000008457 -0.000008341 ------------------------------------------------------------------- Cartesian Forces: Max 0.002889692 RMS 0.000823083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003785266 RMS 0.000588935 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 61 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.15D-05 DEPred=-2.10D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.95D-02 DXNew= 6.1328D-01 1.1857D-01 Trust test= 1.03D+00 RLast= 3.95D-02 DXMaxT set to 3.65D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00593 0.01704 0.01970 0.02079 0.02157 Eigenvalues --- 0.02254 0.02430 0.02530 0.02760 0.02875 Eigenvalues --- 0.09871 0.10151 0.12094 0.12392 0.14689 Eigenvalues --- 0.14813 0.15703 0.15971 0.18979 0.19738 Eigenvalues --- 0.20670 0.21247 0.22250 0.24235 0.27184 Eigenvalues --- 0.33333 0.33543 0.33956 0.34606 0.35171 Eigenvalues --- 0.35179 0.35300 0.35449 0.35740 0.37911 Eigenvalues --- 0.40604 0.42275 0.45898 0.47935 0.49403 Eigenvalues --- 0.522591000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.40993764D-07 EMin= 5.93237404D-03 Quartic linear search produced a step of 0.02895. Iteration 1 RMS(Cart)= 0.00043528 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000047 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64647 -0.00003 -0.00002 -0.00010 -0.00012 2.64635 R2 2.63140 0.00001 0.00002 0.00006 0.00008 2.63148 R3 2.05153 0.00001 0.00000 0.00002 0.00002 2.05155 R4 2.59178 -0.00002 0.00005 0.00004 0.00009 2.59186 R5 2.64488 -0.00002 0.00000 0.00000 -0.00001 2.64487 R6 2.68600 0.00006 0.00002 0.00017 0.00019 2.68620 R7 2.06435 0.00001 0.00000 0.00003 0.00003 2.06438 R8 2.07576 0.00000 -0.00001 -0.00001 -0.00001 2.07574 R9 2.07392 -0.00001 0.00000 -0.00005 -0.00006 2.07386 R10 2.64198 0.00002 -0.00001 0.00001 0.00000 2.64197 R11 2.05409 0.00000 0.00000 -0.00001 -0.00001 2.05408 R12 2.63528 0.00003 0.00002 0.00008 0.00009 2.63538 R13 2.05263 0.00000 0.00000 0.00001 0.00002 2.05265 R14 2.64013 0.00000 -0.00002 0.00000 -0.00002 2.64011 R15 2.05423 0.00000 0.00000 0.00000 0.00000 2.05423 R16 2.05074 0.00002 0.00001 0.00003 0.00003 2.05078 A1 2.09313 -0.00003 0.00000 -0.00013 -0.00014 2.09299 A2 2.06865 0.00002 0.00001 0.00011 0.00012 2.06877 A3 2.12139 0.00001 0.00000 0.00002 0.00002 2.12140 A4 2.03397 0.00005 0.00008 0.00011 0.00019 2.03415 A5 2.09331 0.00006 0.00001 0.00018 0.00020 2.09351 A6 2.15589 -0.00011 -0.00008 -0.00030 -0.00038 2.15551 A7 2.05063 -0.00011 -0.00006 -0.00029 -0.00035 2.05028 A8 1.85187 0.00004 0.00000 0.00016 0.00016 1.85203 A9 1.95786 -0.00004 0.00003 -0.00020 -0.00017 1.95769 A10 1.94165 0.00001 -0.00001 0.00002 0.00000 1.94165 A11 1.89499 0.00000 -0.00002 0.00003 0.00001 1.89500 A12 1.91322 -0.00001 0.00000 -0.00005 -0.00005 1.91318 A13 1.90295 0.00000 0.00000 0.00004 0.00004 1.90299 A14 2.10279 0.00000 -0.00001 0.00001 0.00001 2.10280 A15 2.08452 -0.00001 0.00001 -0.00007 -0.00006 2.08446 A16 2.09580 0.00001 0.00000 0.00005 0.00005 2.09585 A17 2.08286 0.00001 0.00001 0.00005 0.00006 2.08292 A18 2.10028 0.00000 -0.00001 -0.00002 -0.00002 2.10025 A19 2.10004 -0.00001 -0.00001 -0.00003 -0.00004 2.10000 A20 2.10739 -0.00002 -0.00002 -0.00006 -0.00008 2.10732 A21 2.09530 0.00002 0.00000 0.00007 0.00007 2.09537 A22 2.08049 0.00000 0.00002 -0.00001 0.00001 2.08050 A23 2.08664 -0.00002 0.00001 -0.00006 -0.00006 2.08658 A24 2.10241 0.00000 -0.00004 0.00002 -0.00001 2.10239 A25 2.09410 0.00001 0.00003 0.00004 0.00007 2.09417 D1 -3.12090 0.00059 0.00034 0.00022 0.00056 -3.12034 D2 0.02606 -0.00054 -0.00025 0.00043 0.00019 0.02624 D3 0.01335 0.00067 0.00036 0.00013 0.00049 0.01384 D4 -3.12287 -0.00046 -0.00022 0.00034 0.00012 -3.12276 D5 -0.01864 0.00021 0.00008 -0.00017 -0.00010 -0.01873 D6 3.13676 0.00015 0.00006 -0.00009 -0.00004 3.13672 D7 3.13052 0.00013 0.00005 -0.00008 -0.00002 3.13050 D8 0.00273 0.00007 0.00003 0.00000 0.00004 0.00277 D9 -2.51327 -0.00379 0.00000 0.00000 0.00000 -2.51327 D10 0.62274 -0.00261 0.00061 -0.00022 0.00039 0.62313 D11 -0.01823 0.00055 0.00027 -0.00039 -0.00013 -0.01836 D12 3.13281 0.00048 0.00025 -0.00041 -0.00016 3.13266 D13 3.12912 -0.00067 -0.00036 -0.00017 -0.00053 3.12859 D14 -0.00302 -0.00073 -0.00038 -0.00018 -0.00056 -0.00358 D15 2.89381 0.00000 -0.00015 0.00029 0.00014 2.89395 D16 -1.32279 0.00001 -0.00015 0.00032 0.00016 -1.32262 D17 0.81408 -0.00001 -0.00015 0.00024 0.00010 0.81418 D18 0.00338 0.00011 0.00007 -0.00012 -0.00005 0.00333 D19 -3.13349 -0.00004 0.00000 -0.00017 -0.00018 -3.13366 D20 3.13108 0.00018 0.00009 -0.00020 -0.00011 3.13097 D21 -0.00579 0.00003 0.00002 -0.00026 -0.00024 -0.00603 D22 0.00448 -0.00011 -0.00005 0.00016 0.00011 0.00458 D23 -3.13881 -0.00019 -0.00010 0.00009 -0.00001 -3.13881 D24 3.14134 0.00004 0.00002 0.00021 0.00024 3.14158 D25 -0.00194 -0.00004 -0.00003 0.00015 0.00012 -0.00181 D26 0.00298 -0.00022 -0.00012 0.00010 -0.00002 0.00296 D27 3.13517 -0.00016 -0.00011 0.00012 0.00001 3.13517 D28 -3.13694 -0.00014 -0.00007 0.00016 0.00009 -3.13685 D29 -0.00475 -0.00008 -0.00006 0.00018 0.00012 -0.00463 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001902 0.001800 NO RMS Displacement 0.000435 0.001200 YES Predicted change in Energy=-8.963099D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.173343 -0.676404 -0.453657 2 6 0 0.286815 0.050245 0.651474 3 8 0 1.644095 0.074187 0.847382 4 6 0 2.113334 0.060309 2.189100 5 6 0 -1.536591 -0.726477 -0.733230 6 6 0 -2.454809 -0.074113 0.094964 7 6 0 -1.992293 0.632722 1.204613 8 6 0 -0.626431 0.698574 1.490846 9 1 0 -0.279489 1.257057 2.354235 10 1 0 -2.696252 1.142076 1.857820 11 1 0 -3.518274 -0.120855 -0.121175 12 1 0 -1.884627 -1.289097 -1.595690 13 1 0 0.553815 -1.184945 -1.079139 14 1 0 3.178834 -0.174630 2.135246 15 1 0 1.994480 1.035808 2.679850 16 1 0 1.596977 -0.704455 2.783143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400386 0.000000 3 O 2.357789 1.371555 0.000000 4 C 3.571527 2.387586 1.421473 0.000000 5 C 1.392521 2.417750 3.640901 4.741413 0.000000 6 C 2.422566 2.800298 4.170029 5.027067 1.398073 7 C 2.787875 2.416521 3.696335 4.260639 2.410461 8 C 2.424241 1.399604 2.441146 2.898491 2.793864 9 H 3.410835 2.162519 2.714768 2.680499 3.879066 10 H 3.874902 3.397948 4.582574 4.940858 3.398506 11 H 3.407014 3.886511 5.256063 6.089762 2.160661 12 H 2.146654 3.399815 4.503223 5.668265 1.086972 13 H 1.085634 2.142897 2.546685 3.829379 2.167866 14 H 4.265124 3.258208 2.018893 1.092423 5.546884 15 H 4.177319 2.828738 2.098910 1.098435 5.217588 16 H 3.689403 2.613448 2.087025 1.097440 4.710055 6 7 8 9 10 6 C 0.000000 7 C 1.394581 0.000000 8 C 2.426622 1.397084 0.000000 9 H 3.407101 2.155255 1.085225 0.000000 10 H 2.155243 1.087051 2.148377 2.469897 0.000000 11 H 1.086213 2.157362 3.410694 4.303025 2.487396 12 H 2.158612 3.398040 3.880798 4.966012 4.300706 13 H 3.415301 3.873255 3.397859 4.294861 4.960211 14 H 5.992561 5.315867 3.956991 3.749357 6.027214 15 H 5.264003 4.270030 2.897694 2.307793 4.763401 16 H 4.903122 4.142784 2.929516 2.748202 4.764212 11 12 13 14 15 11 H 0.000000 12 H 2.491543 0.000000 13 H 4.316467 2.494729 0.000000 14 H 7.067219 6.387531 4.271268 0.000000 15 H 6.290792 6.223575 4.597527 1.778890 0.000000 16 H 5.911129 5.624727 4.029427 1.789624 1.788069 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9613161 1.5551842 1.2152609 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0084325459 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.79D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000042 -0.000069 -0.000066 Rot= 1.000000 0.000004 -0.000011 -0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.768823071 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000182517 0.002208708 -0.001534027 2 6 -0.000298269 -0.001944534 0.002252600 3 8 0.000157832 -0.002943089 -0.000777439 4 6 -0.000050293 0.002667236 0.000049547 5 6 -0.000001714 0.000001411 0.000004100 6 6 0.000001561 0.000003178 0.000009167 7 6 -0.000005287 -0.000002418 -0.000002720 8 6 0.000011771 0.000005192 0.000003592 9 1 0.000003320 -0.000001508 -0.000000715 10 1 0.000003243 0.000002144 0.000004223 11 1 -0.000002058 0.000003432 0.000006621 12 1 -0.000005871 0.000000833 0.000003931 13 1 -0.000005239 0.000002454 -0.000002405 14 1 0.000001366 -0.000003374 -0.000007105 15 1 0.000003223 0.000001097 -0.000006509 16 1 0.000003898 -0.000000763 -0.000002861 ------------------------------------------------------------------- Cartesian Forces: Max 0.002943089 RMS 0.000824371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003771943 RMS 0.000586350 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 61 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.09D-08 DEPred=-8.96D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.49D-03 DXMaxT set to 3.65D-01 ITU= 0 1 0 Eigenvalues --- 0.00595 0.01738 0.01967 0.02069 0.02157 Eigenvalues --- 0.02256 0.02429 0.02550 0.02765 0.02883 Eigenvalues --- 0.09869 0.10151 0.12135 0.12405 0.14678 Eigenvalues --- 0.14814 0.15700 0.15972 0.18824 0.19733 Eigenvalues --- 0.20633 0.20839 0.22260 0.24250 0.27350 Eigenvalues --- 0.33126 0.33466 0.33899 0.34615 0.35171 Eigenvalues --- 0.35178 0.35301 0.35456 0.35729 0.37681 Eigenvalues --- 0.40590 0.42274 0.46059 0.47932 0.49410 Eigenvalues --- 0.516271000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.61748750D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01987 -0.01987 Iteration 1 RMS(Cart)= 0.00007968 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64635 0.00000 0.00000 0.00000 0.00000 2.64635 R2 2.63148 0.00000 0.00000 -0.00001 -0.00001 2.63148 R3 2.05155 0.00000 0.00000 0.00000 0.00000 2.05155 R4 2.59186 0.00000 0.00000 -0.00001 -0.00001 2.59186 R5 2.64487 0.00000 0.00000 -0.00001 -0.00001 2.64486 R6 2.68620 0.00001 0.00000 0.00002 0.00002 2.68622 R7 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R8 2.07574 0.00000 0.00000 0.00001 0.00001 2.07575 R9 2.07386 0.00000 0.00000 0.00000 -0.00001 2.07386 R10 2.64197 0.00000 0.00000 0.00000 0.00000 2.64198 R11 2.05408 0.00000 0.00000 0.00000 0.00000 2.05408 R12 2.63538 -0.00001 0.00000 -0.00002 -0.00001 2.63536 R13 2.05265 0.00000 0.00000 0.00000 0.00000 2.05265 R14 2.64011 0.00000 0.00000 0.00001 0.00001 2.64012 R15 2.05423 0.00000 0.00000 0.00000 0.00000 2.05423 R16 2.05078 0.00000 0.00000 -0.00001 -0.00001 2.05077 A1 2.09299 0.00000 0.00000 -0.00002 -0.00002 2.09297 A2 2.06877 0.00000 0.00000 0.00000 0.00000 2.06877 A3 2.12140 0.00000 0.00000 0.00001 0.00001 2.12142 A4 2.03415 0.00000 0.00000 -0.00001 -0.00001 2.03414 A5 2.09351 0.00001 0.00000 0.00002 0.00003 2.09353 A6 2.15551 0.00000 -0.00001 -0.00001 -0.00002 2.15550 A7 2.05028 0.00000 -0.00001 -0.00001 -0.00001 2.05027 A8 1.85203 0.00000 0.00000 0.00000 0.00000 1.85203 A9 1.95769 -0.00001 0.00000 -0.00003 -0.00004 1.95766 A10 1.94165 0.00000 0.00000 0.00002 0.00002 1.94167 A11 1.89500 0.00000 0.00000 0.00001 0.00001 1.89501 A12 1.91318 0.00000 0.00000 0.00000 0.00000 1.91318 A13 1.90299 0.00000 0.00000 0.00001 0.00001 1.90301 A14 2.10280 0.00000 0.00000 0.00000 0.00000 2.10280 A15 2.08446 0.00000 0.00000 0.00000 0.00000 2.08446 A16 2.09585 0.00000 0.00000 0.00000 0.00000 2.09584 A17 2.08292 0.00000 0.00000 0.00001 0.00001 2.08293 A18 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A19 2.10000 0.00000 0.00000 -0.00001 -0.00001 2.09999 A20 2.10732 0.00000 0.00000 0.00000 0.00000 2.10732 A21 2.09537 0.00000 0.00000 0.00000 0.00000 2.09537 A22 2.08050 0.00000 0.00000 0.00000 0.00000 2.08050 A23 2.08658 0.00000 0.00000 -0.00002 -0.00002 2.08656 A24 2.10239 0.00000 0.00000 0.00001 0.00001 2.10240 A25 2.09417 0.00000 0.00000 0.00001 0.00001 2.09418 D1 -3.12034 0.00058 0.00001 -0.00005 -0.00004 -3.12038 D2 0.02624 -0.00054 0.00000 -0.00008 -0.00008 0.02617 D3 0.01384 0.00066 0.00001 -0.00007 -0.00006 0.01378 D4 -3.12276 -0.00046 0.00000 -0.00010 -0.00010 -3.12285 D5 -0.01873 0.00021 0.00000 0.00005 0.00004 -0.01869 D6 3.13672 0.00015 0.00000 0.00004 0.00004 3.13676 D7 3.13050 0.00013 0.00000 0.00006 0.00006 3.13056 D8 0.00277 0.00006 0.00000 0.00006 0.00006 0.00283 D9 -2.51327 -0.00377 0.00000 0.00000 0.00000 -2.51327 D10 0.62313 -0.00261 0.00001 0.00003 0.00004 0.62317 D11 -0.01836 0.00055 0.00000 0.00006 0.00006 -0.01831 D12 3.13266 0.00048 0.00000 0.00004 0.00003 3.13269 D13 3.12859 -0.00065 -0.00001 0.00002 0.00001 3.12860 D14 -0.00358 -0.00072 -0.00001 0.00000 -0.00001 -0.00359 D15 2.89395 0.00000 0.00000 -0.00019 -0.00018 2.89377 D16 -1.32262 0.00000 0.00000 -0.00020 -0.00020 -1.32282 D17 0.81418 0.00000 0.00000 -0.00020 -0.00020 0.81398 D18 0.00333 0.00011 0.00000 0.00001 0.00001 0.00335 D19 -3.13366 -0.00003 0.00000 -0.00002 -0.00002 -3.13368 D20 3.13097 0.00018 0.00000 0.00002 0.00002 3.13099 D21 -0.00603 0.00003 0.00000 -0.00001 -0.00002 -0.00604 D22 0.00458 -0.00011 0.00000 -0.00004 -0.00004 0.00455 D23 -3.13881 -0.00019 0.00000 -0.00004 -0.00004 -3.13885 D24 3.14158 0.00004 0.00000 -0.00001 0.00000 3.14158 D25 -0.00181 -0.00004 0.00000 -0.00001 0.00000 -0.00182 D26 0.00296 -0.00022 0.00000 0.00000 0.00000 0.00296 D27 3.13517 -0.00016 0.00000 0.00003 0.00003 3.13520 D28 -3.13685 -0.00015 0.00000 0.00000 0.00000 -3.13684 D29 -0.00463 -0.00008 0.00000 0.00003 0.00003 -0.00460 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000341 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-6.335429D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4004 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3925 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0856 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3716 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3996 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4215 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0924 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0984 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0974 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3981 -DE/DX = 0.0 ! ! R11 R(5,12) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3946 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0862 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3971 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0871 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0852 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.9195 -DE/DX = 0.0 ! ! A2 A(2,1,13) 118.5316 -DE/DX = 0.0 ! ! A3 A(5,1,13) 121.5475 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.5483 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9491 -DE/DX = 0.0 ! ! A6 A(3,2,8) 123.5019 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.4725 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.1134 -DE/DX = 0.0 ! ! A9 A(3,4,15) 112.1675 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.2484 -DE/DX = 0.0 ! ! A11 A(14,4,15) 108.5755 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.6169 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.0335 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.4813 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.4306 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0833 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.3427 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.3357 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.3211 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.7404 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0558 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.2037 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.5522 -DE/DX = 0.0 ! ! A24 A(2,8,9) 120.4584 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.9872 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -178.7825 -DE/DX = 0.0006 ! ! D2 D(5,1,2,8) 1.5037 -DE/DX = -0.0005 ! ! D3 D(13,1,2,3) 0.7929 -DE/DX = 0.0007 ! ! D4 D(13,1,2,8) -178.9209 -DE/DX = -0.0005 ! ! D5 D(2,1,5,6) -1.0733 -DE/DX = 0.0002 ! ! D6 D(2,1,5,12) 179.721 -DE/DX = 0.0001 ! ! D7 D(13,1,5,6) 179.3644 -DE/DX = 0.0001 ! ! D8 D(13,1,5,12) 0.1587 -DE/DX = 0.0001 ! ! D9 D(1,2,3,4) -144.0 -DE/DX = -0.0038 ! ! D10 D(8,2,3,4) 35.7026 -DE/DX = -0.0026 ! ! D11 D(1,2,8,7) -1.0521 -DE/DX = 0.0005 ! ! D12 D(1,2,8,9) 179.488 -DE/DX = 0.0005 ! ! D13 D(3,2,8,7) 179.2549 -DE/DX = -0.0007 ! ! D14 D(3,2,8,9) -0.205 -DE/DX = -0.0007 ! ! D15 D(2,3,4,14) 165.8111 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -75.7808 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 46.649 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) 0.1909 -DE/DX = 0.0001 ! ! D19 D(1,5,6,11) -179.5457 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.3914 -DE/DX = 0.0002 ! ! D21 D(12,5,6,11) -0.3452 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.2626 -DE/DX = -0.0001 ! ! D23 D(5,6,7,10) -179.8406 -DE/DX = -0.0002 ! ! D24 D(11,6,7,8) 179.9993 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.1039 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) 0.1696 -DE/DX = -0.0002 ! ! D27 D(6,7,8,9) 179.6322 -DE/DX = -0.0002 ! ! D28 D(10,7,8,2) -179.728 -DE/DX = -0.0001 ! ! D29 D(10,7,8,9) -0.2655 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01598524 RMS(Int)= 0.00480386 Iteration 2 RMS(Cart)= 0.00019574 RMS(Int)= 0.00480165 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00480165 Iteration 1 RMS(Cart)= 0.00654965 RMS(Int)= 0.00196312 Iteration 2 RMS(Cart)= 0.00268023 RMS(Int)= 0.00218748 Iteration 3 RMS(Cart)= 0.00109605 RMS(Int)= 0.00238793 Iteration 4 RMS(Cart)= 0.00044811 RMS(Int)= 0.00248330 Iteration 5 RMS(Cart)= 0.00018319 RMS(Int)= 0.00252422 Iteration 6 RMS(Cart)= 0.00007489 RMS(Int)= 0.00254125 Iteration 7 RMS(Cart)= 0.00003061 RMS(Int)= 0.00254826 Iteration 8 RMS(Cart)= 0.00001251 RMS(Int)= 0.00255113 Iteration 9 RMS(Cart)= 0.00000512 RMS(Int)= 0.00255231 Iteration 10 RMS(Cart)= 0.00000209 RMS(Int)= 0.00255279 Iteration 11 RMS(Cart)= 0.00000085 RMS(Int)= 0.00255298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.168446 -0.668680 -0.446696 2 6 0 0.287798 0.080291 0.645122 3 8 0 1.644485 0.109590 0.844367 4 6 0 2.111901 0.043690 2.185258 5 6 0 -1.531811 -0.735199 -0.722297 6 6 0 -2.454181 -0.080463 0.099366 7 6 0 -1.995868 0.643474 1.199670 8 6 0 -0.630025 0.725706 1.481761 9 1 0 -0.286612 1.295340 2.339260 10 1 0 -2.703229 1.152537 1.849420 11 1 0 -3.517698 -0.140386 -0.113268 12 1 0 -1.876649 -1.313287 -1.575778 13 1 0 0.561861 -1.180245 -1.066012 14 1 0 3.179767 -0.178226 2.123485 15 1 0 1.982621 0.996451 2.716538 16 1 0 1.602329 -0.750594 2.745583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400422 0.000000 3 O 2.357810 1.371552 0.000000 4 C 3.554523 2.387615 1.421551 0.000000 5 C 1.392532 2.417816 3.641011 4.726222 0.000000 6 C 2.422553 2.800382 4.170156 5.021499 1.398061 7 C 2.787784 2.416574 3.696409 4.266718 2.410403 8 C 2.424111 1.399616 2.441160 2.911737 2.793803 9 H 3.410702 2.162497 2.714745 2.709835 3.879013 10 H 3.874803 3.397983 4.582628 4.952555 3.398454 11 H 3.407015 3.886599 5.256204 6.083542 2.160663 12 H 2.146696 3.399895 4.503339 5.647593 1.086981 13 H 1.085633 2.142905 2.546625 3.804129 2.167872 14 H 4.249342 3.258201 2.018929 1.092429 5.532419 15 H 4.172026 2.828876 2.099019 1.098511 5.213006 16 H 3.651438 2.613483 2.087179 1.097503 4.674319 6 7 8 9 10 6 C 0.000000 7 C 1.394562 0.000000 8 C 2.426616 1.397091 0.000000 9 H 3.407097 2.155261 1.085228 0.000000 10 H 2.155226 1.087051 2.148379 2.469894 0.000000 11 H 1.086219 2.157361 3.410702 4.303036 2.487398 12 H 2.158588 3.397975 3.880735 4.965951 4.300639 13 H 3.415279 3.873144 3.397704 4.294683 4.960083 14 H 5.987319 5.321262 3.967798 3.772763 6.037855 15 H 5.262561 4.272453 2.902395 2.319718 4.767961 16 H 4.889459 4.156957 2.959748 2.814079 4.791956 11 12 13 14 15 11 H 0.000000 12 H 2.491520 0.000000 13 H 4.316460 2.494773 0.000000 14 H 7.061199 6.367123 4.246218 0.000000 15 H 6.289174 6.217140 4.589581 1.778971 0.000000 16 H 5.895766 5.576206 3.974347 1.789672 1.788192 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9460439 1.5549203 1.2184919 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0066125433 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.80D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000130 0.014816 -0.001217 Rot= 0.999999 0.000482 -0.000245 -0.000987 Ang= 0.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.768401464 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114047 0.002815666 -0.001786734 2 6 -0.000914688 -0.004075706 0.003319129 3 8 0.000822389 -0.002134492 -0.001363137 4 6 -0.000271482 0.002878014 0.000322211 5 6 -0.000201206 0.000087052 -0.000196597 6 6 0.000111525 -0.000152881 -0.000043665 7 6 0.000060286 0.000153870 0.000101238 8 6 0.000126197 0.000443807 -0.000414950 9 1 0.000147041 0.000066026 0.000021243 10 1 -0.000006221 -0.000001678 0.000003403 11 1 -0.000000139 0.000011880 0.000000466 12 1 -0.000032843 -0.000010594 0.000010481 13 1 -0.000005523 0.000001690 0.000015279 14 1 0.000032046 0.000006508 0.000021854 15 1 0.000028312 -0.000100035 0.000047031 16 1 -0.000009743 0.000010874 -0.000057252 ------------------------------------------------------------------- Cartesian Forces: Max 0.004075706 RMS 0.001077636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004151231 RMS 0.000674700 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 62 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00595 0.01738 0.01967 0.02069 0.02157 Eigenvalues --- 0.02256 0.02429 0.02550 0.02765 0.02883 Eigenvalues --- 0.09869 0.10151 0.12134 0.12404 0.14677 Eigenvalues --- 0.14813 0.15700 0.15972 0.18823 0.19734 Eigenvalues --- 0.20630 0.20828 0.22260 0.24253 0.27349 Eigenvalues --- 0.33125 0.33466 0.33899 0.34615 0.35171 Eigenvalues --- 0.35178 0.35301 0.35456 0.35729 0.37681 Eigenvalues --- 0.40588 0.42273 0.46057 0.47932 0.49409 Eigenvalues --- 0.516281000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.61987559D-05 EMin= 5.95235835D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00601842 RMS(Int)= 0.00004382 Iteration 2 RMS(Cart)= 0.00005750 RMS(Int)= 0.00001783 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001783 Iteration 1 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64641 -0.00003 0.00000 -0.00089 -0.00088 2.64553 R2 2.63150 0.00015 0.00000 0.00071 0.00071 2.63221 R3 2.05155 -0.00001 0.00000 -0.00004 -0.00004 2.05151 R4 2.59186 0.00045 0.00000 0.00178 0.00178 2.59363 R5 2.64489 -0.00020 0.00000 -0.00017 -0.00017 2.64473 R6 2.68634 0.00013 0.00000 0.00101 0.00101 2.68735 R7 2.06439 0.00003 0.00000 0.00010 0.00010 2.06449 R8 2.07588 -0.00006 0.00000 -0.00022 -0.00022 2.07567 R9 2.07398 -0.00003 0.00000 -0.00019 -0.00019 2.07379 R10 2.64195 -0.00006 0.00000 -0.00046 -0.00047 2.64148 R11 2.05410 0.00001 0.00000 -0.00003 -0.00003 2.05407 R12 2.63534 0.00013 0.00000 0.00049 0.00049 2.63583 R13 2.05266 0.00000 0.00000 0.00003 0.00003 2.05268 R14 2.64012 -0.00006 0.00000 -0.00047 -0.00047 2.63965 R15 2.05423 0.00000 0.00000 -0.00002 -0.00002 2.05421 R16 2.05078 0.00010 0.00000 0.00018 0.00018 2.05096 A1 2.09303 0.00001 0.00000 -0.00032 -0.00031 2.09272 A2 2.06873 -0.00001 0.00000 0.00028 0.00028 2.06900 A3 2.12140 0.00000 0.00000 0.00004 0.00004 2.12144 A4 2.03414 0.00069 0.00000 0.00292 0.00284 2.03698 A5 2.09326 0.00007 0.00000 0.00079 0.00074 2.09400 A6 2.15552 -0.00072 0.00000 -0.00324 -0.00332 2.15221 A7 2.05023 -0.00063 0.00000 -0.00294 -0.00294 2.04729 A8 1.85198 0.00004 0.00000 0.00026 0.00026 1.85224 A9 1.95767 0.00015 0.00000 0.00054 0.00054 1.95820 A10 1.94170 -0.00012 0.00000 -0.00024 -0.00024 1.94146 A11 1.89502 -0.00004 0.00000 -0.00036 -0.00036 1.89466 A12 1.91316 0.00000 0.00000 -0.00016 -0.00016 1.91300 A13 1.90301 -0.00004 0.00000 -0.00004 -0.00004 1.90297 A14 2.10278 -0.00011 0.00000 -0.00032 -0.00032 2.10246 A15 2.08450 0.00008 0.00000 0.00031 0.00031 2.08481 A16 2.09581 0.00003 0.00000 0.00002 0.00002 2.09584 A17 2.08288 0.00006 0.00000 0.00063 0.00062 2.08350 A18 2.10027 -0.00003 0.00000 -0.00022 -0.00021 2.10005 A19 2.10002 -0.00003 0.00000 -0.00040 -0.00039 2.09963 A20 2.10732 -0.00005 0.00000 -0.00059 -0.00059 2.10673 A21 2.09537 0.00002 0.00000 -0.00006 -0.00006 2.09531 A22 2.08049 0.00003 0.00000 0.00065 0.00065 2.08114 A23 2.08663 0.00004 0.00000 0.00008 0.00009 2.08672 A24 2.10234 -0.00014 0.00000 -0.00115 -0.00116 2.10118 A25 2.09417 0.00010 0.00000 0.00108 0.00108 2.09525 D1 -3.13000 0.00093 0.00000 0.01173 0.01177 -3.11823 D2 0.03520 -0.00079 0.00000 -0.00967 -0.00967 0.02552 D3 0.00282 0.00103 0.00000 0.01224 0.01228 0.01509 D4 -3.11517 -0.00070 0.00000 -0.00916 -0.00917 -3.12434 D5 -0.02220 0.00028 0.00000 0.00328 0.00329 -0.01891 D6 3.13431 0.00021 0.00000 0.00228 0.00228 3.13659 D7 3.12844 0.00018 0.00000 0.00275 0.00276 3.13120 D8 0.00177 0.00012 0.00000 0.00175 0.00176 0.00352 D9 -2.45044 -0.00415 0.00000 0.00000 0.00000 -2.45044 D10 0.66662 -0.00234 0.00000 0.02230 0.02229 0.68891 D11 -0.02741 0.00082 0.00000 0.01014 0.01015 -0.01726 D12 3.12466 0.00076 0.00000 0.00953 0.00953 3.13419 D13 3.13951 -0.00106 0.00000 -0.01290 -0.01287 3.12664 D14 0.00840 -0.00111 0.00000 -0.01352 -0.01349 -0.00509 D15 2.89375 -0.00001 0.00000 0.00010 0.00010 2.89385 D16 -1.32284 0.00005 0.00000 0.00011 0.00011 -1.32273 D17 0.81400 0.00003 0.00000 0.00027 0.00027 0.81427 D18 0.00145 0.00021 0.00000 0.00258 0.00258 0.00403 D19 -3.13315 -0.00004 0.00000 -0.00048 -0.00049 -3.13363 D20 3.12803 0.00027 0.00000 0.00359 0.00360 3.13162 D21 -0.00657 0.00003 0.00000 0.00052 0.00053 -0.00604 D22 0.00634 -0.00018 0.00000 -0.00206 -0.00207 0.00427 D23 -3.13576 -0.00030 0.00000 -0.00399 -0.00399 -3.13975 D24 3.14094 0.00006 0.00000 0.00100 0.00100 -3.14125 D25 -0.00117 -0.00006 0.00000 -0.00093 -0.00092 -0.00209 D26 0.00667 -0.00033 0.00000 -0.00431 -0.00430 0.00237 D27 3.13783 -0.00028 0.00000 -0.00371 -0.00369 3.13414 D28 -3.13442 -0.00021 0.00000 -0.00239 -0.00239 -3.13681 D29 -0.00326 -0.00016 0.00000 -0.00179 -0.00179 -0.00504 Item Value Threshold Converged? Maximum Force 0.000715 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.021187 0.001800 NO RMS Displacement 0.006024 0.001200 NO Predicted change in Energy=-2.315898D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.169238 -0.671701 -0.445093 2 6 0 0.286362 0.072791 0.649454 3 8 0 1.644236 0.114656 0.844805 4 6 0 2.112827 0.043534 2.185586 5 6 0 -1.532862 -0.736245 -0.721781 6 6 0 -2.454428 -0.080589 0.099625 7 6 0 -1.995997 0.645026 1.199100 8 6 0 -0.630360 0.725531 1.481458 9 1 0 -0.284922 1.298839 2.335811 10 1 0 -2.703143 1.157735 1.846191 11 1 0 -3.517877 -0.138522 -0.113976 12 1 0 -1.878113 -1.312610 -1.576239 13 1 0 0.561031 -1.181882 -1.065555 14 1 0 3.182954 -0.167014 2.122243 15 1 0 1.974209 0.990607 2.724392 16 1 0 1.611564 -0.760154 2.739761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399955 0.000000 3 O 2.360272 1.372492 0.000000 4 C 3.555257 2.386740 1.422086 0.000000 5 C 1.392907 2.417520 3.643100 4.727778 0.000000 6 C 2.422442 2.799602 4.170427 5.022595 1.397812 7 C 2.788223 2.416346 3.695688 4.268182 2.410848 8 C 2.424147 1.399528 2.439730 2.913072 2.793844 9 H 3.410255 2.161795 2.710542 2.710638 3.879148 10 H 3.875241 3.398003 4.581538 4.954815 3.398706 11 H 3.406948 3.885835 5.256498 6.084895 2.160321 12 H 2.147209 3.399706 4.506161 5.649607 1.086965 13 H 1.085610 2.142639 2.550259 3.805211 2.168215 14 H 4.252425 3.258351 2.019613 1.092481 5.536372 15 H 4.171723 2.827822 2.099767 1.098396 5.211302 16 H 3.649984 2.611387 2.087396 1.097401 4.676565 6 7 8 9 10 6 C 0.000000 7 C 1.394819 0.000000 8 C 2.426215 1.396843 0.000000 9 H 3.407361 2.155774 1.085324 0.000000 10 H 2.155411 1.087039 2.148548 2.471321 0.000000 11 H 1.086234 2.157367 3.410242 4.303424 2.487233 12 H 2.158364 3.398344 3.880776 4.966091 4.300733 13 H 3.415184 3.873583 3.397780 4.294054 4.960534 14 H 5.989869 5.322887 3.968451 3.771007 6.039644 15 H 5.258297 4.267139 2.898091 2.312936 4.762015 16 H 4.895347 4.166853 2.969312 2.828301 4.805566 11 12 13 14 15 11 H 0.000000 12 H 2.491089 0.000000 13 H 4.316432 2.495458 0.000000 14 H 7.064178 6.372249 4.250470 0.000000 15 H 6.284447 6.216158 4.591348 1.778689 0.000000 16 H 5.902661 5.577716 3.970127 1.789528 1.787991 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9478771 1.5540696 1.2181593 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9741418278 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.78D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000549 -0.001202 0.001119 Rot= 1.000000 0.000245 0.000002 -0.000027 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.768425074 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000134351 0.002197445 -0.001513447 2 6 -0.000267881 -0.001925189 0.002316323 3 8 0.000278792 -0.002899403 -0.000947032 4 6 -0.000113946 0.002681669 0.000139088 5 6 -0.000015470 -0.000003038 -0.000016469 6 6 -0.000028847 -0.000010282 -0.000034829 7 6 0.000040949 0.000027377 0.000057615 8 6 -0.000042719 -0.000025645 -0.000015295 9 1 0.000014907 0.000020169 0.000007046 10 1 0.000000474 0.000002128 0.000010453 11 1 -0.000003583 -0.000001044 0.000003397 12 1 -0.000003067 0.000003658 -0.000004317 13 1 -0.000000248 -0.000027575 0.000001889 14 1 0.000009575 0.000000599 -0.000001825 15 1 -0.000007367 -0.000027743 0.000010378 16 1 0.000004079 -0.000013124 -0.000012975 ------------------------------------------------------------------- Cartesian Forces: Max 0.002899403 RMS 0.000827896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003707348 RMS 0.000576555 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 62 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.36D-05 DEPred=-2.32D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.07D-02 DXNew= 6.1328D-01 1.2203D-01 Trust test= 1.02D+00 RLast= 4.07D-02 DXMaxT set to 3.65D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00595 0.01740 0.01964 0.02081 0.02163 Eigenvalues --- 0.02264 0.02411 0.02519 0.02765 0.02877 Eigenvalues --- 0.09870 0.10150 0.12125 0.12397 0.14677 Eigenvalues --- 0.14816 0.15702 0.15972 0.18780 0.19736 Eigenvalues --- 0.20634 0.20858 0.22254 0.24206 0.27194 Eigenvalues --- 0.33151 0.33453 0.33902 0.34616 0.35171 Eigenvalues --- 0.35178 0.35301 0.35461 0.35709 0.37643 Eigenvalues --- 0.40589 0.42275 0.46047 0.47912 0.49398 Eigenvalues --- 0.516371000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.02550611D-07 EMin= 5.95428164D-03 Quartic linear search produced a step of 0.02389. Iteration 1 RMS(Cart)= 0.00176932 RMS(Int)= 0.00000341 Iteration 2 RMS(Cart)= 0.00000351 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64553 0.00000 -0.00002 -0.00002 -0.00004 2.64549 R2 2.63221 0.00002 0.00002 0.00004 0.00006 2.63227 R3 2.05151 0.00001 0.00000 0.00004 0.00004 2.05155 R4 2.59363 0.00004 0.00004 0.00012 0.00016 2.59380 R5 2.64473 0.00002 0.00000 0.00005 0.00005 2.64477 R6 2.68735 -0.00003 0.00002 -0.00014 -0.00011 2.68724 R7 2.06449 0.00001 0.00000 0.00000 0.00001 2.06450 R8 2.07567 -0.00001 -0.00001 -0.00007 -0.00008 2.07559 R9 2.07379 0.00000 0.00000 0.00007 0.00006 2.07385 R10 2.64148 0.00001 -0.00001 0.00001 -0.00001 2.64148 R11 2.05407 0.00000 0.00000 0.00001 0.00001 2.05408 R12 2.63583 0.00005 0.00001 0.00013 0.00015 2.63597 R13 2.05268 0.00000 0.00000 0.00000 0.00000 2.05269 R14 2.63965 -0.00002 -0.00001 -0.00007 -0.00008 2.63957 R15 2.05421 0.00000 0.00000 0.00001 0.00001 2.05422 R16 2.05096 0.00002 0.00000 0.00004 0.00004 2.05101 A1 2.09272 0.00002 -0.00001 0.00009 0.00008 2.09280 A2 2.06900 0.00000 0.00001 0.00001 0.00002 2.06902 A3 2.12144 -0.00002 0.00000 -0.00010 -0.00010 2.12134 A4 2.03698 0.00004 0.00007 0.00007 0.00014 2.03711 A5 2.09400 -0.00002 0.00002 -0.00011 -0.00010 2.09390 A6 2.15221 -0.00002 -0.00008 0.00004 -0.00004 2.15217 A7 2.04729 -0.00003 -0.00007 -0.00007 -0.00014 2.04715 A8 1.85224 0.00001 0.00001 -0.00002 -0.00001 1.85222 A9 1.95820 0.00003 0.00001 0.00031 0.00032 1.95852 A10 1.94146 -0.00003 -0.00001 -0.00018 -0.00019 1.94127 A11 1.89466 0.00000 -0.00001 0.00004 0.00003 1.89470 A12 1.91300 0.00000 0.00000 -0.00005 -0.00005 1.91295 A13 1.90297 -0.00001 0.00000 -0.00010 -0.00010 1.90287 A14 2.10246 0.00000 -0.00001 -0.00001 -0.00002 2.10244 A15 2.08481 0.00000 0.00001 -0.00002 -0.00002 2.08479 A16 2.09584 0.00001 0.00000 0.00004 0.00004 2.09587 A17 2.08350 -0.00001 0.00001 -0.00005 -0.00004 2.08346 A18 2.10005 0.00000 -0.00001 0.00001 0.00000 2.10006 A19 2.09963 0.00001 -0.00001 0.00004 0.00004 2.09966 A20 2.10673 0.00000 -0.00001 0.00000 -0.00001 2.10672 A21 2.09531 0.00000 0.00000 0.00000 -0.00001 2.09530 A22 2.08114 0.00000 0.00002 0.00000 0.00002 2.08116 A23 2.08672 0.00002 0.00000 0.00008 0.00008 2.08680 A24 2.10118 -0.00001 -0.00003 -0.00004 -0.00007 2.10111 A25 2.09525 -0.00001 0.00003 -0.00004 -0.00002 2.09523 D1 -3.11823 0.00058 0.00028 0.00040 0.00069 -3.11754 D2 0.02552 -0.00053 -0.00023 0.00049 0.00026 0.02578 D3 0.01509 0.00067 0.00029 0.00062 0.00092 0.01601 D4 -3.12434 -0.00045 -0.00022 0.00071 0.00049 -3.12385 D5 -0.01891 0.00020 0.00008 -0.00026 -0.00018 -0.01910 D6 3.13659 0.00014 0.00005 -0.00027 -0.00022 3.13637 D7 3.13120 0.00012 0.00007 -0.00049 -0.00042 3.13078 D8 0.00352 0.00006 0.00004 -0.00050 -0.00046 0.00307 D9 -2.45044 -0.00371 0.00000 0.00000 0.00000 -2.45044 D10 0.68891 -0.00255 0.00053 -0.00009 0.00044 0.68935 D11 -0.01726 0.00054 0.00024 -0.00033 -0.00009 -0.01735 D12 3.13419 0.00048 0.00023 -0.00003 0.00020 3.13439 D13 3.12664 -0.00065 -0.00031 -0.00023 -0.00054 3.12610 D14 -0.00509 -0.00071 -0.00032 0.00007 -0.00026 -0.00535 D15 2.89385 0.00001 0.00000 0.00400 0.00400 2.89785 D16 -1.32273 0.00004 0.00000 0.00421 0.00421 -1.31852 D17 0.81427 0.00003 0.00001 0.00417 0.00418 0.81845 D18 0.00403 0.00011 0.00006 -0.00014 -0.00008 0.00396 D19 -3.13363 -0.00003 -0.00001 0.00011 0.00010 -3.13354 D20 3.13162 0.00017 0.00009 -0.00012 -0.00004 3.13158 D21 -0.00604 0.00003 0.00001 0.00012 0.00013 -0.00591 D22 0.00427 -0.00010 -0.00005 0.00030 0.00025 0.00452 D23 -3.13975 -0.00018 -0.00010 0.00021 0.00011 -3.13964 D24 -3.14125 0.00004 0.00002 0.00006 0.00008 -3.14117 D25 -0.00209 -0.00004 -0.00002 -0.00004 -0.00006 -0.00215 D26 0.00237 -0.00022 -0.00010 -0.00007 -0.00017 0.00220 D27 3.13414 -0.00017 -0.00009 -0.00037 -0.00046 3.13368 D28 -3.13681 -0.00014 -0.00006 0.00003 -0.00003 -3.13684 D29 -0.00504 -0.00009 -0.00004 -0.00027 -0.00032 -0.00536 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.007730 0.001800 NO RMS Displacement 0.001769 0.001200 NO Predicted change in Energy=-2.169697D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.169453 -0.672271 -0.444746 2 6 0 0.286384 0.072341 0.649594 3 8 0 1.644361 0.114351 0.844793 4 6 0 2.112903 0.043428 2.185538 5 6 0 -1.533080 -0.736257 -0.721697 6 6 0 -2.454493 -0.080042 0.099431 7 6 0 -1.995856 0.645499 1.198967 8 6 0 -0.630244 0.725557 1.481370 9 1 0 -0.284632 1.299142 2.335494 10 1 0 -2.702867 1.158570 1.845930 11 1 0 -3.517938 -0.137596 -0.114296 12 1 0 -1.878403 -1.312592 -1.576154 13 1 0 0.560618 -1.183246 -1.064826 14 1 0 3.183848 -0.162923 2.122172 15 1 0 1.970477 0.989072 2.725777 16 1 0 1.614618 -0.763032 2.738435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399935 0.000000 3 O 2.360425 1.372578 0.000000 4 C 3.555245 2.386657 1.422027 0.000000 5 C 1.392937 2.417585 3.643289 4.727908 0.000000 6 C 2.422451 2.799697 4.170606 5.022767 1.397809 7 C 2.788200 2.416389 3.695772 4.268220 2.410884 8 C 2.424083 1.399553 2.439802 2.913075 2.793836 9 H 3.410201 2.161794 2.710522 2.710622 3.879161 10 H 3.875225 3.398048 4.581600 4.954847 3.398747 11 H 3.406967 3.885931 5.256677 6.085094 2.160322 12 H 2.147232 3.399750 4.506331 5.649747 1.086972 13 H 1.085632 2.142648 2.550471 3.805152 2.168204 14 H 4.253603 3.258702 2.019554 1.092484 5.537663 15 H 4.170321 2.826146 2.099902 1.098356 5.209294 16 H 3.650176 2.612529 2.087239 1.097434 4.677738 6 7 8 9 10 6 C 0.000000 7 C 1.394897 0.000000 8 C 2.426237 1.396802 0.000000 9 H 3.407406 2.155743 1.085345 0.000000 10 H 2.155483 1.087046 2.148527 2.471294 0.000000 11 H 1.086235 2.157460 3.410272 4.303482 2.487343 12 H 2.158390 3.398414 3.880774 4.966111 4.300820 13 H 3.415179 3.873580 3.397763 4.294051 4.960538 14 H 5.990762 5.323081 3.968290 3.770079 6.039542 15 H 5.255573 4.263916 2.895123 2.309541 4.758466 16 H 4.897803 4.170065 2.972459 2.832326 4.809344 11 12 13 14 15 11 H 0.000000 12 H 2.491129 0.000000 13 H 4.316423 2.495397 0.000000 14 H 7.065151 6.373832 4.251982 0.000000 15 H 6.281567 6.214350 4.590788 1.778680 0.000000 16 H 5.905283 5.578431 3.968915 1.789524 1.787922 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9481325 1.5539848 1.2181010 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9702735287 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.78D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000013 -0.000341 0.000023 Rot= 1.000000 0.000068 0.000004 0.000073 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.768425333 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000159118 0.002158217 -0.001522632 2 6 -0.000268430 -0.001896050 0.002309902 3 8 0.000219101 -0.002874644 -0.000968885 4 6 -0.000106713 0.002601866 0.000169096 5 6 -0.000012046 0.000003859 0.000003692 6 6 -0.000002473 -0.000003763 0.000002184 7 6 0.000004479 0.000005741 0.000005800 8 6 -0.000002772 -0.000004297 -0.000002074 9 1 -0.000002834 0.000004563 -0.000000302 10 1 0.000003898 0.000000898 0.000005720 11 1 -0.000002184 0.000003810 0.000005151 12 1 -0.000002948 0.000002609 0.000003681 13 1 -0.000004453 -0.000001640 -0.000002520 14 1 0.000002454 0.000001573 -0.000005241 15 1 0.000004879 -0.000001698 0.000000428 16 1 0.000010927 -0.000001043 -0.000004000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002874644 RMS 0.000817326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003690239 RMS 0.000573691 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 62 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.59D-07 DEPred=-2.17D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 7.39D-03 DXMaxT set to 3.65D-01 ITU= 0 1 0 Eigenvalues --- 0.00444 0.01762 0.01961 0.02076 0.02165 Eigenvalues --- 0.02272 0.02416 0.02517 0.02773 0.02877 Eigenvalues --- 0.09890 0.10166 0.12115 0.12444 0.14689 Eigenvalues --- 0.14818 0.15698 0.15971 0.18886 0.19746 Eigenvalues --- 0.20638 0.20827 0.22274 0.24337 0.27748 Eigenvalues --- 0.33133 0.33574 0.33963 0.34616 0.35171 Eigenvalues --- 0.35186 0.35301 0.35451 0.35846 0.37975 Eigenvalues --- 0.40651 0.42279 0.46360 0.48045 0.49470 Eigenvalues --- 0.516441000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.33073358D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24588 -0.24588 Iteration 1 RMS(Cart)= 0.00064379 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64549 -0.00001 -0.00001 -0.00001 -0.00002 2.64547 R2 2.63227 0.00000 0.00001 0.00000 0.00002 2.63229 R3 2.05155 0.00000 0.00001 -0.00001 0.00000 2.05155 R4 2.59380 0.00000 0.00004 -0.00003 0.00000 2.59380 R5 2.64477 0.00001 0.00001 0.00000 0.00001 2.64478 R6 2.68724 0.00001 -0.00003 0.00001 -0.00002 2.68722 R7 2.06450 0.00000 0.00000 -0.00001 -0.00001 2.06449 R8 2.07559 0.00000 -0.00002 0.00002 0.00000 2.07559 R9 2.07385 0.00000 0.00002 -0.00001 0.00000 2.07385 R10 2.64148 -0.00001 0.00000 -0.00001 -0.00001 2.64146 R11 2.05408 0.00000 0.00000 -0.00001 -0.00001 2.05407 R12 2.63597 0.00000 0.00004 -0.00002 0.00002 2.63599 R13 2.05269 0.00000 0.00000 0.00000 0.00000 2.05269 R14 2.63957 0.00000 -0.00002 0.00000 -0.00002 2.63956 R15 2.05422 0.00000 0.00000 0.00000 0.00000 2.05422 R16 2.05101 0.00000 0.00001 -0.00001 0.00000 2.05101 A1 2.09280 0.00001 0.00002 0.00000 0.00002 2.09281 A2 2.06902 0.00000 0.00000 -0.00001 0.00000 2.06902 A3 2.12134 0.00000 -0.00002 0.00001 -0.00001 2.12133 A4 2.03711 -0.00001 0.00003 -0.00008 -0.00005 2.03706 A5 2.09390 0.00000 -0.00002 0.00001 -0.00002 2.09388 A6 2.15217 0.00002 -0.00001 0.00008 0.00007 2.15224 A7 2.04715 0.00002 -0.00004 0.00009 0.00006 2.04721 A8 1.85222 0.00000 0.00000 -0.00003 -0.00003 1.85219 A9 1.95852 0.00000 0.00008 0.00001 0.00009 1.95861 A10 1.94127 0.00001 -0.00005 0.00007 0.00003 1.94130 A11 1.89470 0.00000 0.00001 -0.00006 -0.00005 1.89465 A12 1.91295 0.00000 -0.00001 -0.00002 -0.00003 1.91292 A13 1.90287 0.00000 -0.00002 0.00001 -0.00001 1.90286 A14 2.10244 0.00000 -0.00001 0.00001 0.00000 2.10244 A15 2.08479 -0.00001 0.00000 -0.00001 -0.00002 2.08477 A16 2.09587 0.00000 0.00001 0.00001 0.00001 2.09589 A17 2.08346 0.00000 -0.00001 -0.00001 -0.00002 2.08344 A18 2.10006 0.00000 0.00000 0.00001 0.00001 2.10007 A19 2.09966 0.00000 0.00001 0.00000 0.00000 2.09967 A20 2.10672 0.00000 0.00000 0.00001 0.00001 2.10673 A21 2.09530 0.00000 0.00000 0.00000 0.00000 2.09530 A22 2.08116 0.00000 0.00000 -0.00001 -0.00001 2.08115 A23 2.08680 0.00001 0.00002 -0.00001 0.00001 2.08681 A24 2.10111 0.00001 -0.00002 0.00007 0.00005 2.10116 A25 2.09523 -0.00001 0.00000 -0.00006 -0.00006 2.09517 D1 -3.11754 0.00057 0.00017 -0.00008 0.00008 -3.11746 D2 0.02578 -0.00053 0.00006 -0.00013 -0.00006 0.02572 D3 0.01601 0.00065 0.00023 -0.00012 0.00011 0.01612 D4 -3.12385 -0.00045 0.00012 -0.00016 -0.00004 -3.12388 D5 -0.01910 0.00021 -0.00004 0.00006 0.00002 -0.01908 D6 3.13637 0.00014 -0.00005 0.00003 -0.00002 3.13635 D7 3.13078 0.00013 -0.00010 0.00010 -0.00001 3.13077 D8 0.00307 0.00006 -0.00011 0.00007 -0.00004 0.00302 D9 -2.45044 -0.00369 0.00000 0.00000 0.00000 -2.45044 D10 0.68935 -0.00255 0.00011 0.00004 0.00015 0.68950 D11 -0.01735 0.00054 -0.00002 0.00008 0.00005 -0.01730 D12 3.13439 0.00047 0.00005 0.00010 0.00015 3.13454 D13 3.12610 -0.00064 -0.00013 0.00003 -0.00010 3.12600 D14 -0.00535 -0.00070 -0.00006 0.00006 0.00000 -0.00535 D15 2.89785 0.00001 0.00098 0.00060 0.00158 2.89944 D16 -1.31852 0.00000 0.00104 0.00052 0.00155 -1.31696 D17 0.81845 0.00001 0.00103 0.00060 0.00162 0.82007 D18 0.00396 0.00011 -0.00002 0.00005 0.00003 0.00399 D19 -3.13354 -0.00003 0.00002 -0.00004 -0.00002 -3.13356 D20 3.13158 0.00017 -0.00001 0.00008 0.00007 3.13166 D21 -0.00591 0.00003 0.00003 -0.00002 0.00002 -0.00589 D22 0.00452 -0.00011 0.00006 -0.00010 -0.00004 0.00448 D23 -3.13964 -0.00018 0.00003 -0.00006 -0.00003 -3.13968 D24 -3.14117 0.00004 0.00002 0.00000 0.00001 -3.14115 D25 -0.00215 -0.00004 -0.00001 0.00003 0.00002 -0.00213 D26 0.00220 -0.00022 -0.00004 0.00004 0.00000 0.00220 D27 3.13368 -0.00016 -0.00011 0.00001 -0.00010 3.13358 D28 -3.13684 -0.00014 -0.00001 0.00000 -0.00001 -3.13685 D29 -0.00536 -0.00008 -0.00008 -0.00003 -0.00010 -0.00546 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002664 0.001800 NO RMS Displacement 0.000644 0.001200 YES Predicted change in Energy=-2.485804D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.169523 -0.672414 -0.444599 2 6 0 0.286339 0.072231 0.649695 3 8 0 1.644329 0.114159 0.844839 4 6 0 2.112991 0.043276 2.185535 5 6 0 -1.533149 -0.736292 -0.721625 6 6 0 -2.454542 -0.079911 0.099379 7 6 0 -1.995873 0.645721 1.198852 8 6 0 -0.630277 0.725661 1.481324 9 1 0 -0.284707 1.299411 2.335355 10 1 0 -2.702858 1.158955 1.845712 11 1 0 -3.517982 -0.137358 -0.114406 12 1 0 -1.878457 -1.312648 -1.576070 13 1 0 0.560524 -1.183531 -1.064594 14 1 0 3.184224 -0.161514 2.122018 15 1 0 1.969290 0.988430 2.726292 16 1 0 1.615912 -0.764177 2.738073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399923 0.000000 3 O 2.360383 1.372580 0.000000 4 C 3.555233 2.386692 1.422017 0.000000 5 C 1.392947 2.417594 3.643274 4.727963 0.000000 6 C 2.422455 2.799719 4.170626 5.022905 1.397802 7 C 2.788183 2.416393 3.695802 4.268400 2.410872 8 C 2.424065 1.399559 2.439853 2.913259 2.793827 9 H 3.410206 2.161832 2.710653 2.710954 3.879152 10 H 3.875207 3.398048 4.581635 4.955060 3.398735 11 H 3.406977 3.885954 5.256697 6.085245 2.160324 12 H 2.147227 3.399744 4.506285 5.649766 1.086969 13 H 1.085635 2.142639 2.550406 3.805068 2.168206 14 H 4.253958 3.258851 2.019519 1.092481 5.538076 15 H 4.169829 2.825598 2.099955 1.098355 5.208635 16 H 3.650424 2.613171 2.087250 1.097436 4.678341 6 7 8 9 10 6 C 0.000000 7 C 1.394905 0.000000 8 C 2.426244 1.396793 0.000000 9 H 3.407390 2.155699 1.085346 0.000000 10 H 2.155488 1.087045 2.148514 2.471222 0.000000 11 H 1.086236 2.157470 3.410278 4.303453 2.487351 12 H 2.158390 3.398410 3.880763 4.966099 4.300820 13 H 3.415177 3.873566 3.397753 4.294074 4.960523 14 H 5.991111 5.323276 3.968374 3.770052 6.039679 15 H 5.254742 4.262985 2.894261 2.308689 4.757465 16 H 4.898930 4.171571 2.973953 2.834241 4.811083 11 12 13 14 15 11 H 0.000000 12 H 2.491146 0.000000 13 H 4.316427 2.495377 0.000000 14 H 7.065532 6.374301 4.252389 0.000000 15 H 6.280694 6.213730 4.590518 1.778646 0.000000 16 H 5.906471 5.578823 3.968623 1.789505 1.787916 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9482604 1.5539260 1.2180704 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9685927861 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.78D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000027 -0.000148 0.000033 Rot= 1.000000 0.000028 0.000005 0.000031 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.768425359 A.U. after 6 cycles NFock= 6 Conv=0.63D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000149991 0.002147143 -0.001525990 2 6 -0.000272321 -0.001893465 0.002308123 3 8 0.000224104 -0.002859196 -0.000961917 4 6 -0.000101665 0.002599336 0.000174385 5 6 -0.000004704 0.000003290 0.000002633 6 6 -0.000000310 0.000001482 0.000005726 7 6 -0.000001896 0.000000423 0.000001015 8 6 0.000004254 0.000000688 0.000001009 9 1 0.000000804 -0.000001050 0.000000185 10 1 0.000003572 0.000001648 0.000005723 11 1 -0.000001756 0.000003006 0.000005514 12 1 -0.000005045 0.000000718 0.000002908 13 1 -0.000005225 0.000000048 -0.000001951 14 1 0.000002117 -0.000002157 -0.000007335 15 1 0.000004421 -0.000001036 -0.000004664 16 1 0.000003659 -0.000000879 -0.000005362 ------------------------------------------------------------------- Cartesian Forces: Max 0.002859196 RMS 0.000815173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003686735 RMS 0.000573129 Search for a local minimum. Step number 4 out of a maximum of 80 on scan point 62 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.58D-08 DEPred=-2.49D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 2.77D-03 DXMaxT set to 3.65D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00431 0.01764 0.01976 0.02074 0.02168 Eigenvalues --- 0.02291 0.02397 0.02510 0.02775 0.02873 Eigenvalues --- 0.09888 0.10174 0.12089 0.12434 0.14752 Eigenvalues --- 0.14767 0.15704 0.15971 0.18892 0.19748 Eigenvalues --- 0.20635 0.20813 0.22260 0.24305 0.27471 Eigenvalues --- 0.33003 0.33547 0.33867 0.34616 0.35174 Eigenvalues --- 0.35187 0.35301 0.35453 0.35766 0.37936 Eigenvalues --- 0.40620 0.42275 0.46371 0.48005 0.49440 Eigenvalues --- 0.514501000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.27329877D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09672 -0.11752 0.02080 Iteration 1 RMS(Cart)= 0.00003381 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64547 0.00000 0.00000 0.00001 0.00000 2.64548 R2 2.63229 0.00000 0.00000 0.00000 0.00000 2.63229 R3 2.05155 0.00000 0.00000 0.00000 0.00000 2.05155 R4 2.59380 0.00000 0.00000 0.00000 0.00000 2.59380 R5 2.64478 0.00000 0.00000 0.00000 0.00000 2.64478 R6 2.68722 0.00000 0.00000 0.00000 0.00000 2.68722 R7 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R8 2.07559 0.00000 0.00000 0.00000 0.00000 2.07559 R9 2.07385 0.00000 0.00000 0.00000 0.00000 2.07385 R10 2.64146 0.00000 0.00000 0.00000 0.00000 2.64146 R11 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R12 2.63599 0.00000 0.00000 0.00000 0.00000 2.63598 R13 2.05269 0.00000 0.00000 0.00000 0.00000 2.05269 R14 2.63956 0.00000 0.00000 0.00000 0.00000 2.63956 R15 2.05422 0.00000 0.00000 0.00000 0.00000 2.05422 R16 2.05101 0.00000 0.00000 0.00000 0.00000 2.05100 A1 2.09281 0.00001 0.00000 0.00001 0.00000 2.09282 A2 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A3 2.12133 0.00000 0.00000 -0.00001 -0.00001 2.12132 A4 2.03706 0.00000 -0.00001 0.00000 -0.00001 2.03705 A5 2.09388 0.00000 0.00000 -0.00001 -0.00001 2.09388 A6 2.15224 0.00001 0.00001 0.00001 0.00002 2.15225 A7 2.04721 0.00001 0.00001 0.00001 0.00002 2.04722 A8 1.85219 0.00000 0.00000 0.00000 -0.00001 1.85218 A9 1.95861 0.00000 0.00000 -0.00001 0.00000 1.95861 A10 1.94130 0.00000 0.00001 -0.00001 0.00000 1.94129 A11 1.89465 0.00000 -0.00001 0.00000 0.00000 1.89465 A12 1.91292 0.00000 0.00000 0.00001 0.00001 1.91292 A13 1.90286 0.00000 0.00000 0.00001 0.00001 1.90287 A14 2.10244 0.00000 0.00000 0.00000 0.00000 2.10244 A15 2.08477 0.00000 0.00000 0.00000 -0.00001 2.08477 A16 2.09589 0.00000 0.00000 0.00000 0.00001 2.09589 A17 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A18 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A19 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A20 2.10673 0.00000 0.00000 0.00000 0.00000 2.10673 A21 2.09530 0.00000 0.00000 0.00001 0.00001 2.09531 A22 2.08115 0.00000 0.00000 -0.00001 -0.00001 2.08114 A23 2.08681 0.00000 0.00000 0.00000 0.00000 2.08681 A24 2.10116 0.00000 0.00001 0.00001 0.00002 2.10118 A25 2.09517 -0.00001 -0.00001 -0.00001 -0.00002 2.09515 D1 -3.11746 0.00057 -0.00001 0.00001 0.00001 -3.11745 D2 0.02572 -0.00053 -0.00001 0.00003 0.00002 0.02574 D3 0.01612 0.00065 -0.00001 0.00001 0.00000 0.01612 D4 -3.12388 -0.00045 -0.00001 0.00002 0.00001 -3.12388 D5 -0.01908 0.00021 0.00001 -0.00001 -0.00001 -0.01909 D6 3.13635 0.00014 0.00000 0.00000 0.00001 3.13636 D7 3.13077 0.00013 0.00001 -0.00001 0.00000 3.13078 D8 0.00302 0.00006 0.00001 0.00001 0.00002 0.00304 D9 -2.45044 -0.00369 0.00000 0.00000 0.00000 -2.45044 D10 0.68950 -0.00255 0.00001 -0.00002 -0.00001 0.68949 D11 -0.01730 0.00053 0.00001 -0.00002 -0.00002 -0.01731 D12 3.13454 0.00047 0.00001 -0.00003 -0.00002 3.13452 D13 3.12600 -0.00064 0.00000 -0.00001 0.00000 3.12599 D14 -0.00535 -0.00070 0.00000 -0.00002 -0.00001 -0.00536 D15 2.89944 0.00000 0.00007 0.00001 0.00008 2.89952 D16 -1.31696 0.00000 0.00006 0.00001 0.00007 -1.31689 D17 0.82007 0.00000 0.00007 0.00001 0.00008 0.82015 D18 0.00399 0.00011 0.00000 -0.00001 0.00000 0.00399 D19 -3.13356 -0.00003 0.00000 0.00000 -0.00001 -3.13357 D20 3.13166 0.00017 0.00001 -0.00002 -0.00002 3.13164 D21 -0.00589 0.00003 0.00000 -0.00002 -0.00002 -0.00592 D22 0.00448 -0.00010 -0.00001 0.00001 0.00000 0.00449 D23 -3.13968 -0.00018 -0.00001 0.00002 0.00001 -3.13966 D24 -3.14115 0.00004 0.00000 0.00001 0.00001 -3.14114 D25 -0.00213 -0.00004 0.00000 0.00002 0.00002 -0.00211 D26 0.00220 -0.00022 0.00000 0.00000 0.00001 0.00220 D27 3.13358 -0.00015 0.00000 0.00001 0.00001 3.13360 D28 -3.13685 -0.00014 0.00000 0.00000 0.00000 -3.13685 D29 -0.00546 -0.00008 0.00000 0.00001 0.00000 -0.00546 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000147 0.001800 YES RMS Displacement 0.000034 0.001200 YES Predicted change in Energy=-2.418400D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3999 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3929 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0856 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3726 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3996 -DE/DX = 0.0 ! ! R6 R(3,4) 1.422 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0925 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0984 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0974 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3978 -DE/DX = 0.0 ! ! R11 R(5,12) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3949 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0862 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3968 -DE/DX = 0.0 ! ! R15 R(7,10) 1.087 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0853 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.9094 -DE/DX = 0.0 ! ! A2 A(2,1,13) 118.5459 -DE/DX = 0.0 ! ! A3 A(5,1,13) 121.5431 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.7151 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9707 -DE/DX = 0.0 ! ! A6 A(3,2,8) 123.3141 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.2963 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.1226 -DE/DX = 0.0 ! ! A9 A(3,4,15) 112.2201 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.2282 -DE/DX = 0.0 ! ! A11 A(14,4,15) 108.5553 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.6022 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.026 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.461 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.4486 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0856 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.3725 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.3251 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.302 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.7067 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0519 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.2412 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.5654 -DE/DX = 0.0 ! ! A24 A(2,8,9) 120.3877 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.0442 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -178.6173 -DE/DX = 0.0006 ! ! D2 D(5,1,2,8) 1.4739 -DE/DX = -0.0005 ! ! D3 D(13,1,2,3) 0.9235 -DE/DX = 0.0006 ! ! D4 D(13,1,2,8) -178.9853 -DE/DX = -0.0005 ! ! D5 D(2,1,5,6) -1.0931 -DE/DX = 0.0002 ! ! D6 D(2,1,5,12) 179.6998 -DE/DX = 0.0001 ! ! D7 D(13,1,5,6) 179.3802 -DE/DX = 0.0001 ! ! D8 D(13,1,5,12) 0.1731 -DE/DX = 0.0001 ! ! D9 D(1,2,3,4) -140.4 -DE/DX = -0.0037 ! ! D10 D(8,2,3,4) 39.5055 -DE/DX = -0.0026 ! ! D11 D(1,2,8,7) -0.991 -DE/DX = 0.0005 ! ! D12 D(1,2,8,9) 179.5959 -DE/DX = 0.0005 ! ! D13 D(3,2,8,7) 179.1064 -DE/DX = -0.0006 ! ! D14 D(3,2,8,9) -0.3066 -DE/DX = -0.0007 ! ! D15 D(2,3,4,14) 166.1254 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -75.4564 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 46.9866 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) 0.2286 -DE/DX = 0.0001 ! ! D19 D(1,5,6,11) -179.5397 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.4306 -DE/DX = 0.0002 ! ! D21 D(12,5,6,11) -0.3376 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.2568 -DE/DX = -0.0001 ! ! D23 D(5,6,7,10) -179.8903 -DE/DX = -0.0002 ! ! D24 D(11,6,7,8) -179.9749 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.122 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) 0.1259 -DE/DX = -0.0002 ! ! D27 D(6,7,8,9) 179.541 -DE/DX = -0.0002 ! ! D28 D(10,7,8,2) -179.7282 -DE/DX = -0.0001 ! ! D29 D(10,7,8,9) -0.313 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01604049 RMS(Int)= 0.00480423 Iteration 2 RMS(Cart)= 0.00019356 RMS(Int)= 0.00480203 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00480203 Iteration 1 RMS(Cart)= 0.00657318 RMS(Int)= 0.00196351 Iteration 2 RMS(Cart)= 0.00269024 RMS(Int)= 0.00218793 Iteration 3 RMS(Cart)= 0.00110030 RMS(Int)= 0.00238846 Iteration 4 RMS(Cart)= 0.00044991 RMS(Int)= 0.00248388 Iteration 5 RMS(Cart)= 0.00018396 RMS(Int)= 0.00252483 Iteration 6 RMS(Cart)= 0.00007521 RMS(Int)= 0.00254187 Iteration 7 RMS(Cart)= 0.00003075 RMS(Int)= 0.00254889 Iteration 8 RMS(Cart)= 0.00001257 RMS(Int)= 0.00255177 Iteration 9 RMS(Cart)= 0.00000514 RMS(Int)= 0.00255294 Iteration 10 RMS(Cart)= 0.00000210 RMS(Int)= 0.00255343 Iteration 11 RMS(Cart)= 0.00000086 RMS(Int)= 0.00255362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.164356 -0.664715 -0.436611 2 6 0 0.286908 0.102061 0.644264 3 8 0 1.644153 0.149217 0.843355 4 6 0 2.111739 0.026462 2.180748 5 6 0 -1.527830 -0.744776 -0.710226 6 6 0 -2.453757 -0.085942 0.103670 7 6 0 -1.999930 0.656601 1.193813 8 6 0 -0.634630 0.752665 1.472681 9 1 0 -0.293091 1.337458 2.320828 10 1 0 -2.710602 1.169579 1.836826 11 1 0 -3.517036 -0.156366 -0.107036 12 1 0 -1.869423 -1.336461 -1.555654 13 1 0 0.569128 -1.178959 -1.049930 14 1 0 3.185068 -0.164731 2.110463 15 1 0 1.957811 0.946510 2.760714 16 1 0 1.622093 -0.808602 2.697874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399955 0.000000 3 O 2.360403 1.372580 0.000000 4 C 3.536792 2.386735 1.422085 0.000000 5 C 1.392959 2.417653 3.643393 4.711581 0.000000 6 C 2.422445 2.799791 4.170767 5.017034 1.397795 7 C 2.788098 2.416433 3.695889 4.275153 2.410830 8 C 2.423947 1.399569 2.439887 2.927673 2.793782 9 H 3.410094 2.161822 2.710675 2.742543 3.879119 10 H 3.875116 3.398068 4.581705 4.967894 3.398703 11 H 3.406979 3.886030 5.256852 6.078692 2.160326 12 H 2.147266 3.399815 4.506406 5.627424 1.086980 13 H 1.085636 2.142651 2.550345 3.777561 2.168212 14 H 4.237478 3.258873 2.019542 1.092488 5.523056 15 H 4.162034 2.825663 2.100077 1.098428 5.201688 16 H 3.610693 2.613301 2.087378 1.097500 4.641253 6 7 8 9 10 6 C 0.000000 7 C 1.394898 0.000000 8 C 2.426247 1.396797 0.000000 9 H 3.407394 2.155697 1.085350 0.000000 10 H 2.155489 1.087046 2.148507 2.471194 0.000000 11 H 1.086241 2.157484 3.410295 4.303470 2.487382 12 H 2.158379 3.398366 3.880718 4.966062 4.300784 13 H 3.415159 3.873464 3.397613 4.293925 4.960406 14 H 5.985798 5.329075 3.979758 3.794525 6.050966 15 H 5.252406 4.266490 2.901267 2.326564 4.764180 16 H 4.885149 4.186654 3.005237 2.900977 4.840129 11 12 13 14 15 11 H 0.000000 12 H 2.491134 0.000000 13 H 4.316420 2.495415 0.000000 14 H 7.059432 6.353051 4.226097 0.000000 15 H 6.278079 6.204088 4.578981 1.778719 0.000000 16 H 5.890975 5.528274 3.910490 1.789557 1.788036 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9323878 1.5536449 1.2214796 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9677000284 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.79D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000191 0.014688 -0.000534 Rot= 0.999999 0.000497 -0.000201 -0.000958 Ang= 0.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.768017030 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058502 0.002726130 -0.001769951 2 6 -0.000862182 -0.004033863 0.003393396 3 8 0.000898214 -0.001943214 -0.001532024 4 6 -0.000322598 0.002727256 0.000436027 5 6 -0.000206844 0.000064176 -0.000191129 6 6 0.000122210 -0.000152548 -0.000034461 7 6 0.000045099 0.000148860 0.000091815 8 6 0.000140084 0.000461059 -0.000424688 9 1 0.000156661 0.000076798 0.000013718 10 1 -0.000006449 -0.000002590 0.000002594 11 1 -0.000000266 0.000014935 -0.000002501 12 1 -0.000033762 -0.000006644 0.000008266 13 1 -0.000005784 0.000008331 0.000008877 14 1 0.000032566 -0.000000057 0.000023578 15 1 -0.000025962 -0.000087338 0.000028823 16 1 0.000010510 -0.000001290 -0.000052339 ------------------------------------------------------------------- Cartesian Forces: Max 0.004033863 RMS 0.001064332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003986152 RMS 0.000653795 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 63 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00431 0.01764 0.01976 0.02074 0.02168 Eigenvalues --- 0.02292 0.02397 0.02510 0.02775 0.02873 Eigenvalues --- 0.09888 0.10174 0.12088 0.12433 0.14752 Eigenvalues --- 0.14765 0.15704 0.15971 0.18891 0.19749 Eigenvalues --- 0.20632 0.20802 0.22260 0.24308 0.27470 Eigenvalues --- 0.33002 0.33547 0.33867 0.34616 0.35174 Eigenvalues --- 0.35187 0.35301 0.35453 0.35766 0.37936 Eigenvalues --- 0.40618 0.42275 0.46369 0.48004 0.49439 Eigenvalues --- 0.514511000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.35611592D-05 EMin= 4.30739997D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01150270 RMS(Int)= 0.00013840 Iteration 2 RMS(Cart)= 0.00014858 RMS(Int)= 0.00002009 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002009 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64553 -0.00002 0.00000 -0.00090 -0.00089 2.64464 R2 2.63231 0.00015 0.00000 0.00079 0.00079 2.63310 R3 2.05155 -0.00001 0.00000 -0.00001 -0.00001 2.05154 R4 2.59380 0.00044 0.00000 0.00203 0.00203 2.59583 R5 2.64480 -0.00021 0.00000 -0.00009 -0.00009 2.64472 R6 2.68735 0.00009 0.00000 0.00081 0.00081 2.68816 R7 2.06450 0.00003 0.00000 0.00006 0.00006 2.06457 R8 2.07573 -0.00005 0.00000 -0.00030 -0.00030 2.07543 R9 2.07397 -0.00003 0.00000 -0.00012 -0.00012 2.07385 R10 2.64145 -0.00006 0.00000 -0.00056 -0.00057 2.64088 R11 2.05409 0.00001 0.00000 -0.00002 -0.00002 2.05408 R12 2.63598 0.00012 0.00000 0.00059 0.00058 2.63656 R13 2.05270 0.00000 0.00000 0.00002 0.00002 2.05272 R14 2.63956 -0.00005 0.00000 -0.00052 -0.00052 2.63904 R15 2.05422 0.00000 0.00000 -0.00002 -0.00002 2.05420 R16 2.05101 0.00010 0.00000 0.00017 0.00017 2.05118 A1 2.09284 0.00001 0.00000 -0.00007 -0.00006 2.09278 A2 2.06899 -0.00001 0.00000 0.00028 0.00028 2.06926 A3 2.12132 0.00000 0.00000 -0.00021 -0.00021 2.12110 A4 2.03705 0.00074 0.00000 0.00302 0.00293 2.03998 A5 2.09366 0.00006 0.00000 0.00047 0.00041 2.09408 A6 2.15228 -0.00077 0.00000 -0.00306 -0.00315 2.14912 A7 2.04719 -0.00073 0.00000 -0.00310 -0.00310 2.04409 A8 1.85213 0.00006 0.00000 0.00006 0.00006 1.85219 A9 1.95862 0.00009 0.00000 0.00089 0.00089 1.95951 A10 1.94133 -0.00010 0.00000 -0.00042 -0.00042 1.94091 A11 1.89466 0.00000 0.00000 -0.00022 -0.00022 1.89444 A12 1.91291 -0.00001 0.00000 -0.00028 -0.00028 1.91263 A13 1.90288 -0.00003 0.00000 -0.00006 -0.00006 1.90282 A14 2.10242 -0.00011 0.00000 -0.00035 -0.00035 2.10207 A15 2.08480 0.00008 0.00000 0.00022 0.00022 2.08503 A16 2.09587 0.00003 0.00000 0.00014 0.00014 2.09601 A17 2.08340 0.00007 0.00000 0.00053 0.00051 2.08391 A18 2.10008 -0.00003 0.00000 -0.00021 -0.00021 2.09987 A19 2.09969 -0.00003 0.00000 -0.00030 -0.00029 2.09940 A20 2.10674 -0.00005 0.00000 -0.00054 -0.00054 2.10620 A21 2.09531 0.00002 0.00000 0.00001 0.00002 2.09533 A22 2.08113 0.00004 0.00000 0.00052 0.00052 2.08166 A23 2.08685 0.00004 0.00000 0.00024 0.00025 2.08710 A24 2.10113 -0.00015 0.00000 -0.00094 -0.00094 2.10018 A25 2.09515 0.00011 0.00000 0.00070 0.00070 2.09585 D1 -3.12711 0.00091 0.00000 0.01293 0.01297 -3.11413 D2 0.03478 -0.00078 0.00000 -0.01010 -0.01010 0.02467 D3 0.00512 0.00100 0.00000 0.01358 0.01361 0.01873 D4 -3.11618 -0.00069 0.00000 -0.00945 -0.00946 -3.12565 D5 -0.02260 0.00028 0.00000 0.00341 0.00342 -0.01919 D6 3.13391 0.00021 0.00000 0.00213 0.00213 3.13604 D7 3.12864 0.00019 0.00000 0.00274 0.00275 3.13139 D8 0.00197 0.00012 0.00000 0.00146 0.00147 0.00344 D9 -2.38761 -0.00399 0.00000 0.00000 0.00000 -2.38761 D10 0.73295 -0.00222 0.00000 0.02393 0.02392 0.75687 D11 -0.02642 0.00081 0.00000 0.01067 0.01067 -0.01575 D12 3.12650 0.00076 0.00000 0.01039 0.01038 3.13688 D13 3.13687 -0.00103 0.00000 -0.01403 -0.01399 3.12287 D14 0.00660 -0.00108 0.00000 -0.01431 -0.01428 -0.00768 D15 2.89951 0.00002 0.00000 0.01417 0.01417 2.91367 D16 -1.31691 0.00010 0.00000 0.01443 0.01443 -1.30247 D17 0.82017 0.00006 0.00000 0.01470 0.01470 0.83487 D18 0.00210 0.00021 0.00000 0.00266 0.00266 0.00476 D19 -3.13302 -0.00004 0.00000 -0.00066 -0.00066 -3.13369 D20 3.12868 0.00028 0.00000 0.00395 0.00395 3.13262 D21 -0.00645 0.00003 0.00000 0.00063 0.00063 -0.00582 D22 0.00627 -0.00018 0.00000 -0.00205 -0.00206 0.00422 D23 -3.13658 -0.00030 0.00000 -0.00402 -0.00402 -3.14060 D24 3.14140 0.00007 0.00000 0.00126 0.00126 -3.14052 D25 -0.00146 -0.00005 0.00000 -0.00070 -0.00070 -0.00216 D26 0.00591 -0.00032 0.00000 -0.00461 -0.00460 0.00131 D27 3.13621 -0.00028 0.00000 -0.00434 -0.00432 3.13189 D28 -3.13443 -0.00021 0.00000 -0.00265 -0.00265 -3.13708 D29 -0.00412 -0.00016 0.00000 -0.00239 -0.00238 -0.00650 Item Value Threshold Converged? Maximum Force 0.000771 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.046000 0.001800 NO RMS Displacement 0.011505 0.001200 NO Predicted change in Energy=-2.685682D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.165863 -0.669199 -0.433625 2 6 0 0.285329 0.093422 0.649604 3 8 0 1.643811 0.152925 0.844316 4 6 0 2.113471 0.025203 2.180974 5 6 0 -1.529588 -0.746131 -0.709014 6 6 0 -2.454394 -0.084688 0.103520 7 6 0 -2.000059 0.660085 1.192323 8 6 0 -0.634999 0.753264 1.471959 9 1 0 -0.291560 1.342701 2.316229 10 1 0 -2.710171 1.178093 1.831900 11 1 0 -3.517574 -0.152061 -0.108746 12 1 0 -1.871668 -1.336330 -1.555271 13 1 0 0.567172 -1.183505 -1.047417 14 1 0 3.190998 -0.140388 2.109419 15 1 0 1.938251 0.933921 2.772354 16 1 0 1.643086 -0.827313 2.687256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399482 0.000000 3 O 2.363037 1.373655 0.000000 4 C 3.537469 2.385760 1.422515 0.000000 5 C 1.393378 2.417564 3.645764 4.713689 0.000000 6 C 2.422302 2.799288 4.171393 5.019290 1.397492 7 C 2.788365 2.416331 3.695418 4.278041 2.411196 8 C 2.423786 1.399523 2.438713 2.930335 2.793764 9 H 3.409580 2.161282 2.706983 2.745590 3.879178 10 H 3.875383 3.398141 4.580770 4.971773 3.398920 11 H 3.406896 3.885541 5.257494 6.081357 2.159937 12 H 2.147771 3.399750 4.509378 5.629799 1.086971 13 H 1.085630 2.142395 2.554182 3.778164 2.168459 14 H 4.244435 3.260159 2.019976 1.092523 5.531222 15 H 4.156392 2.818627 2.100947 1.098271 5.193111 16 H 3.610706 2.615966 2.087414 1.097436 4.648344 6 7 8 9 10 6 C 0.000000 7 C 1.395205 0.000000 8 C 2.425898 1.396520 0.000000 9 H 3.407546 2.155945 1.085439 0.000000 10 H 2.155768 1.087037 2.148575 2.472114 0.000000 11 H 1.086255 2.157594 3.409909 4.303717 2.487432 12 H 2.158186 3.398740 3.880705 4.966131 4.300970 13 H 3.414954 3.873749 3.397579 4.293396 4.960704 14 H 5.991425 5.331876 3.980355 3.790849 6.053033 15 H 5.239806 4.252267 2.888820 2.312403 4.748884 16 H 4.900665 4.209476 3.027349 2.930781 4.868689 11 12 13 14 15 11 H 0.000000 12 H 2.490770 0.000000 13 H 4.316264 2.495839 0.000000 14 H 7.065786 6.363239 4.235347 0.000000 15 H 6.264672 6.196601 4.577553 1.778482 0.000000 16 H 5.908130 5.532778 3.902850 1.789355 1.787822 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9356078 1.5522670 1.2208691 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9206106552 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.77D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000690 -0.002446 0.001500 Rot= 1.000000 0.000497 0.000036 0.000241 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.768044943 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000124784 0.002029882 -0.001479187 2 6 -0.000294783 -0.001829778 0.002275401 3 8 0.000289307 -0.002640472 -0.001102156 4 6 -0.000149734 0.002462734 0.000259031 5 6 0.000017340 -0.000023492 -0.000005095 6 6 -0.000015630 0.000009644 -0.000003476 7 6 0.000013982 -0.000001702 0.000027098 8 6 0.000009007 0.000007507 0.000011842 9 1 0.000037510 0.000015835 0.000000116 10 1 -0.000003997 0.000005343 -0.000004245 11 1 -0.000006462 0.000001614 0.000011040 12 1 -0.000008518 0.000008692 0.000002893 13 1 0.000004085 -0.000005234 -0.000002897 14 1 0.000002348 -0.000011157 0.000000137 15 1 -0.000027858 -0.000011060 -0.000001300 16 1 0.000008617 -0.000018356 0.000010797 ------------------------------------------------------------------- Cartesian Forces: Max 0.002640472 RMS 0.000782193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003466516 RMS 0.000539324 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 63 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.79D-05 DEPred=-2.69D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 5.03D-02 DXNew= 6.1328D-01 1.5083D-01 Trust test= 1.04D+00 RLast= 5.03D-02 DXMaxT set to 3.65D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00418 0.01764 0.01968 0.02077 0.02171 Eigenvalues --- 0.02283 0.02402 0.02512 0.02774 0.02884 Eigenvalues --- 0.09889 0.10173 0.12094 0.12425 0.14746 Eigenvalues --- 0.14771 0.15704 0.15971 0.18904 0.19751 Eigenvalues --- 0.20634 0.20813 0.22254 0.24267 0.27243 Eigenvalues --- 0.32931 0.33539 0.33857 0.34616 0.35174 Eigenvalues --- 0.35187 0.35301 0.35453 0.35728 0.37931 Eigenvalues --- 0.40616 0.42271 0.46356 0.48005 0.49433 Eigenvalues --- 0.514111000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.03772187D-07 EMin= 4.17581901D-03 Quartic linear search produced a step of 0.04859. Iteration 1 RMS(Cart)= 0.00203633 RMS(Int)= 0.00000466 Iteration 2 RMS(Cart)= 0.00000470 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000100 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64464 -0.00001 -0.00004 -0.00002 -0.00006 2.64457 R2 2.63310 0.00000 0.00004 -0.00001 0.00002 2.63313 R3 2.05154 0.00001 0.00000 0.00002 0.00002 2.05156 R4 2.59583 -0.00001 0.00010 0.00003 0.00013 2.59596 R5 2.64472 -0.00002 0.00000 -0.00001 -0.00002 2.64470 R6 2.68816 -0.00001 0.00004 -0.00005 -0.00001 2.68815 R7 2.06457 0.00000 0.00000 -0.00002 -0.00002 2.06455 R8 2.07543 0.00000 -0.00001 -0.00002 -0.00004 2.07539 R9 2.07385 0.00002 -0.00001 0.00008 0.00007 2.07392 R10 2.64088 0.00003 -0.00003 0.00006 0.00003 2.64091 R11 2.05408 0.00000 0.00000 -0.00001 -0.00001 2.05406 R12 2.63656 0.00002 0.00003 0.00003 0.00005 2.63661 R13 2.05272 0.00000 0.00000 0.00001 0.00001 2.05273 R14 2.63904 0.00000 -0.00003 0.00000 -0.00003 2.63901 R15 2.05420 0.00000 0.00000 0.00000 0.00000 2.05420 R16 2.05118 0.00002 0.00001 0.00001 0.00002 2.05120 A1 2.09278 -0.00002 0.00000 -0.00007 -0.00007 2.09271 A2 2.06926 0.00001 0.00001 0.00000 0.00001 2.06928 A3 2.12110 0.00001 -0.00001 0.00007 0.00006 2.12117 A4 2.03998 0.00005 0.00014 -0.00007 0.00007 2.04005 A5 2.09408 0.00004 0.00002 0.00013 0.00014 2.09422 A6 2.14912 -0.00009 -0.00015 -0.00006 -0.00022 2.14891 A7 2.04409 -0.00010 -0.00015 -0.00010 -0.00025 2.04383 A8 1.85219 0.00002 0.00000 -0.00002 -0.00002 1.85217 A9 1.95951 -0.00001 0.00004 0.00007 0.00011 1.95963 A10 1.94091 0.00001 -0.00002 0.00004 0.00002 1.94093 A11 1.89444 0.00002 -0.00001 0.00012 0.00011 1.89456 A12 1.91263 -0.00002 -0.00001 -0.00010 -0.00012 1.91251 A13 1.90282 -0.00001 0.00000 -0.00010 -0.00011 1.90271 A14 2.10207 0.00000 -0.00002 0.00000 -0.00002 2.10205 A15 2.08503 0.00001 0.00001 0.00003 0.00004 2.08507 A16 2.09601 0.00000 0.00001 -0.00003 -0.00002 2.09598 A17 2.08391 0.00000 0.00003 0.00002 0.00004 2.08396 A18 2.09987 0.00000 -0.00001 0.00002 0.00001 2.09988 A19 2.09940 -0.00001 -0.00001 -0.00004 -0.00005 2.09935 A20 2.10620 -0.00001 -0.00003 0.00000 -0.00003 2.10617 A21 2.09533 -0.00001 0.00000 -0.00006 -0.00006 2.09527 A22 2.08166 0.00001 0.00003 0.00006 0.00008 2.08174 A23 2.08710 -0.00001 0.00001 -0.00007 -0.00006 2.08705 A24 2.10018 -0.00002 -0.00005 -0.00003 -0.00008 2.10010 A25 2.09585 0.00003 0.00003 0.00010 0.00013 2.09598 D1 -3.11413 0.00054 0.00063 -0.00034 0.00029 -3.11384 D2 0.02467 -0.00051 -0.00049 -0.00004 -0.00053 0.02414 D3 0.01873 0.00061 0.00066 -0.00018 0.00048 0.01922 D4 -3.12565 -0.00043 -0.00046 0.00012 -0.00034 -3.12599 D5 -0.01919 0.00020 0.00017 0.00011 0.00028 -0.01891 D6 3.13604 0.00014 0.00010 -0.00005 0.00006 3.13610 D7 3.13139 0.00012 0.00013 -0.00005 0.00008 3.13148 D8 0.00344 0.00006 0.00007 -0.00021 -0.00014 0.00330 D9 -2.38761 -0.00347 0.00000 0.00000 0.00000 -2.38761 D10 0.75687 -0.00239 0.00116 -0.00031 0.00085 0.75772 D11 -0.01575 0.00051 0.00052 -0.00005 0.00047 -0.01528 D12 3.13688 0.00045 0.00050 0.00020 0.00070 3.13758 D13 3.12287 -0.00060 -0.00068 0.00027 -0.00041 3.12247 D14 -0.00768 -0.00066 -0.00069 0.00051 -0.00018 -0.00786 D15 2.91367 0.00001 0.00069 0.00393 0.00462 2.91829 D16 -1.30247 0.00004 0.00070 0.00410 0.00480 -1.29767 D17 0.83487 0.00002 0.00071 0.00404 0.00476 0.83963 D18 0.00476 0.00010 0.00013 -0.00009 0.00004 0.00480 D19 -3.13369 -0.00003 -0.00003 -0.00001 -0.00005 -3.13373 D20 3.13262 0.00017 0.00019 0.00007 0.00026 3.13289 D21 -0.00582 0.00003 0.00003 0.00015 0.00018 -0.00564 D22 0.00422 -0.00010 -0.00010 0.00000 -0.00010 0.00411 D23 -3.14060 -0.00018 -0.00020 -0.00015 -0.00035 -3.14095 D24 -3.14052 0.00004 0.00006 -0.00008 -0.00002 -3.14054 D25 -0.00216 -0.00004 -0.00003 -0.00023 -0.00027 -0.00242 D26 0.00131 -0.00021 -0.00022 0.00007 -0.00016 0.00115 D27 3.13189 -0.00015 -0.00021 -0.00017 -0.00038 3.13151 D28 -3.13708 -0.00013 -0.00013 0.00022 0.00009 -3.13699 D29 -0.00650 -0.00008 -0.00012 -0.00002 -0.00014 -0.00664 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.008652 0.001800 NO RMS Displacement 0.002036 0.001200 NO Predicted change in Energy=-2.150496D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.166005 -0.669657 -0.433461 2 6 0 0.285305 0.092937 0.649694 3 8 0 1.643871 0.152583 0.844273 4 6 0 2.113344 0.024836 2.180987 5 6 0 -1.529776 -0.746326 -0.708762 6 6 0 -2.454363 -0.084362 0.103623 7 6 0 -1.999805 0.660711 1.192162 8 6 0 -0.634725 0.753565 1.471739 9 1 0 -0.290924 1.343479 2.315540 10 1 0 -2.709796 1.179349 1.831363 11 1 0 -3.517580 -0.151478 -0.108572 12 1 0 -1.872077 -1.336530 -1.554918 13 1 0 0.566930 -1.184274 -1.047132 14 1 0 3.191621 -0.135881 2.109758 15 1 0 1.933673 0.931702 2.773834 16 1 0 1.646550 -0.830654 2.685653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399448 0.000000 3 O 2.363119 1.373725 0.000000 4 C 3.537385 2.385628 1.422508 0.000000 5 C 1.393391 2.417495 3.645817 4.713561 0.000000 6 C 2.422316 2.799180 4.171358 5.019095 1.397507 7 C 2.788432 2.416271 3.695347 4.277862 2.411264 8 C 2.423849 1.399514 2.438625 2.930181 2.793809 9 H 3.409593 2.161235 2.706712 2.745437 3.879231 10 H 3.875452 3.398126 4.580722 4.971702 3.398956 11 H 3.406922 3.885439 5.257465 6.081157 2.159963 12 H 2.147805 3.399703 4.509485 5.629732 1.086964 13 H 1.085641 2.142382 2.554291 3.778107 2.168518 14 H 4.245766 3.260493 2.019949 1.092514 5.532475 15 H 4.154484 2.816490 2.101004 1.098251 5.190349 16 H 3.611115 2.617467 2.087449 1.097474 4.649538 6 7 8 9 10 6 C 0.000000 7 C 1.395233 0.000000 8 C 2.425891 1.396506 0.000000 9 H 3.407606 2.156020 1.085448 0.000000 10 H 2.155759 1.087038 2.148614 2.472308 0.000000 11 H 1.086260 2.157592 3.409888 4.303780 2.487361 12 H 2.158180 3.398785 3.880745 4.966179 4.300967 13 H 3.415005 3.873827 3.397632 4.293368 4.960785 14 H 5.992026 5.331739 3.979837 3.789323 6.052608 15 H 5.236151 4.248219 2.885109 2.308338 4.744616 16 H 4.903195 4.213144 3.031097 2.935582 4.873158 11 12 13 14 15 11 H 0.000000 12 H 2.490772 0.000000 13 H 4.316340 2.495953 0.000000 14 H 7.066443 6.364938 4.237226 0.000000 15 H 6.260807 6.194086 4.576584 1.778529 0.000000 16 H 5.910771 5.533451 3.901834 1.789305 1.787768 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9353614 1.5523351 1.2209150 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9216100967 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.77D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000022 -0.000427 0.000037 Rot= 1.000000 0.000084 0.000001 0.000082 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.768045181 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000116916 0.001990209 -0.001455967 2 6 -0.000244589 -0.001762663 0.002251199 3 8 0.000269426 -0.002636041 -0.001078633 4 6 -0.000142889 0.002422451 0.000266562 5 6 0.000004292 -0.000004389 0.000004308 6 6 -0.000006165 0.000004968 -0.000000967 7 6 0.000007398 -0.000001009 0.000008290 8 6 -0.000006967 -0.000003327 0.000004325 9 1 0.000012553 0.000003252 -0.000002170 10 1 -0.000000080 0.000001749 0.000002401 11 1 -0.000001869 0.000000753 0.000007943 12 1 -0.000007451 0.000003319 0.000001373 13 1 -0.000004153 -0.000000580 -0.000000739 14 1 0.000002834 -0.000005515 -0.000004123 15 1 -0.000000666 -0.000006314 -0.000003451 16 1 0.000001409 -0.000006864 -0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.002636041 RMS 0.000770206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003435042 RMS 0.000534034 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 63 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.39D-07 DEPred=-2.15D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 8.38D-03 DXMaxT set to 3.65D-01 ITU= 0 1 0 Eigenvalues --- 0.00384 0.01763 0.01940 0.02079 0.02168 Eigenvalues --- 0.02283 0.02425 0.02535 0.02775 0.02892 Eigenvalues --- 0.09867 0.10144 0.12061 0.12386 0.14639 Eigenvalues --- 0.14761 0.15706 0.15971 0.18933 0.19739 Eigenvalues --- 0.20628 0.20822 0.22262 0.24245 0.27235 Eigenvalues --- 0.32858 0.33508 0.33813 0.34618 0.35174 Eigenvalues --- 0.35188 0.35301 0.35452 0.35684 0.37919 Eigenvalues --- 0.40593 0.42271 0.46230 0.47998 0.49428 Eigenvalues --- 0.511111000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.33206855D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12958 -0.12958 Iteration 1 RMS(Cart)= 0.00025349 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64457 0.00000 -0.00001 0.00001 0.00000 2.64458 R2 2.63313 0.00000 0.00000 -0.00001 -0.00001 2.63312 R3 2.05156 0.00000 0.00000 0.00000 0.00000 2.05156 R4 2.59596 0.00000 0.00002 -0.00001 0.00001 2.59597 R5 2.64470 0.00000 0.00000 0.00000 0.00000 2.64470 R6 2.68815 -0.00001 0.00000 -0.00002 -0.00002 2.68813 R7 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R8 2.07539 0.00000 0.00000 -0.00001 -0.00001 2.07538 R9 2.07392 0.00001 0.00001 0.00001 0.00002 2.07395 R10 2.64091 0.00000 0.00000 0.00000 0.00001 2.64091 R11 2.05406 0.00000 0.00000 0.00000 0.00000 2.05407 R12 2.63661 0.00000 0.00001 0.00000 0.00001 2.63662 R13 2.05273 0.00000 0.00000 0.00000 0.00000 2.05273 R14 2.63901 0.00000 0.00000 0.00000 -0.00001 2.63900 R15 2.05420 0.00000 0.00000 0.00000 0.00000 2.05421 R16 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 A1 2.09271 0.00000 -0.00001 0.00000 -0.00001 2.09270 A2 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A3 2.12117 0.00000 0.00001 0.00000 0.00001 2.12117 A4 2.04005 0.00000 0.00001 -0.00001 0.00000 2.04005 A5 2.09422 0.00000 0.00002 0.00000 0.00001 2.09423 A6 2.14891 -0.00001 -0.00003 0.00001 -0.00001 2.14889 A7 2.04383 -0.00001 -0.00003 0.00001 -0.00002 2.04381 A8 1.85217 0.00000 0.00000 0.00001 0.00001 1.85218 A9 1.95963 0.00000 0.00001 0.00002 0.00003 1.95966 A10 1.94093 0.00000 0.00000 -0.00001 -0.00001 1.94092 A11 1.89456 0.00000 0.00001 0.00002 0.00003 1.89459 A12 1.91251 0.00000 -0.00002 -0.00002 -0.00003 1.91248 A13 1.90271 0.00000 -0.00001 -0.00002 -0.00003 1.90268 A14 2.10205 0.00000 0.00000 0.00000 0.00000 2.10205 A15 2.08507 0.00000 0.00001 0.00001 0.00002 2.08509 A16 2.09598 0.00000 0.00000 -0.00001 -0.00002 2.09597 A17 2.08396 0.00000 0.00001 0.00000 0.00000 2.08396 A18 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A19 2.09935 0.00000 -0.00001 0.00000 -0.00001 2.09934 A20 2.10617 0.00000 0.00000 0.00000 0.00000 2.10616 A21 2.09527 0.00000 -0.00001 -0.00001 -0.00002 2.09525 A22 2.08174 0.00000 0.00001 0.00001 0.00002 2.08177 A23 2.08705 0.00000 -0.00001 0.00000 0.00000 2.08704 A24 2.10010 -0.00001 -0.00001 -0.00004 -0.00005 2.10006 A25 2.09598 0.00001 0.00002 0.00004 0.00005 2.09603 D1 -3.11384 0.00053 0.00004 -0.00010 -0.00006 -3.11390 D2 0.02414 -0.00049 -0.00007 0.00000 -0.00007 0.02407 D3 0.01922 0.00060 0.00006 -0.00007 -0.00001 0.01921 D4 -3.12599 -0.00042 -0.00004 0.00003 -0.00002 -3.12600 D5 -0.01891 0.00019 0.00004 0.00000 0.00004 -0.01887 D6 3.13610 0.00013 0.00001 -0.00001 -0.00001 3.13610 D7 3.13148 0.00012 0.00001 -0.00003 -0.00002 3.13146 D8 0.00330 0.00006 -0.00002 -0.00005 -0.00006 0.00324 D9 -2.38761 -0.00344 0.00000 0.00000 0.00000 -2.38761 D10 0.75772 -0.00238 0.00011 -0.00010 0.00001 0.75773 D11 -0.01528 0.00050 0.00006 0.00000 0.00006 -0.01521 D12 3.13758 0.00044 0.00009 0.00005 0.00014 3.13772 D13 3.12247 -0.00059 -0.00005 0.00011 0.00005 3.12252 D14 -0.00786 -0.00065 -0.00002 0.00015 0.00013 -0.00774 D15 2.91829 0.00000 0.00060 0.00001 0.00060 2.91889 D16 -1.29767 0.00001 0.00062 0.00004 0.00067 -1.29701 D17 0.83963 0.00000 0.00062 0.00002 0.00064 0.84027 D18 0.00480 0.00010 0.00001 -0.00001 0.00000 0.00479 D19 -3.13373 -0.00003 -0.00001 0.00004 0.00004 -3.13369 D20 3.13289 0.00016 0.00003 0.00001 0.00004 3.13293 D21 -0.00564 0.00003 0.00002 0.00006 0.00009 -0.00556 D22 0.00411 -0.00010 -0.00001 0.00001 0.00000 0.00411 D23 -3.14095 -0.00017 -0.00005 -0.00001 -0.00005 -3.14101 D24 -3.14054 0.00003 0.00000 -0.00004 -0.00004 -3.14058 D25 -0.00242 -0.00004 -0.00003 -0.00006 -0.00009 -0.00252 D26 0.00115 -0.00020 -0.00002 -0.00001 -0.00003 0.00112 D27 3.13151 -0.00014 -0.00005 -0.00005 -0.00010 3.13141 D28 -3.13699 -0.00013 0.00001 0.00001 0.00002 -3.13697 D29 -0.00664 -0.00007 -0.00002 -0.00004 -0.00005 -0.00669 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001138 0.001800 YES RMS Displacement 0.000254 0.001200 YES Predicted change in Energy=-9.838403D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3994 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3934 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0856 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3737 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3995 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4225 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0925 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0983 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0975 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3975 -DE/DX = 0.0 ! ! R11 R(5,12) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3952 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0863 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3965 -DE/DX = 0.0 ! ! R15 R(7,10) 1.087 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0854 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.9035 -DE/DX = 0.0 ! ! A2 A(2,1,13) 118.5608 -DE/DX = 0.0 ! ! A3 A(5,1,13) 121.5338 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.8864 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9899 -DE/DX = 0.0 ! ! A6 A(3,2,8) 123.1234 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.103 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.1216 -DE/DX = 0.0 ! ! A9 A(3,4,15) 112.2784 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.207 -DE/DX = 0.0 ! ! A11 A(14,4,15) 108.55 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.5787 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.0175 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.4388 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.4656 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0911 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.4019 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.3142 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.2837 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.6745 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0502 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.2751 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.5789 -DE/DX = 0.0 ! ! A24 A(2,8,9) 120.3271 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.0909 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -178.41 -DE/DX = 0.0005 ! ! D2 D(5,1,2,8) 1.3829 -DE/DX = -0.0005 ! ! D3 D(13,1,2,3) 1.1011 -DE/DX = 0.0006 ! ! D4 D(13,1,2,8) -179.1059 -DE/DX = -0.0004 ! ! D5 D(2,1,5,6) -1.0834 -DE/DX = 0.0002 ! ! D6 D(2,1,5,12) 179.6854 -DE/DX = 0.0001 ! ! D7 D(13,1,5,6) 179.4203 -DE/DX = 0.0001 ! ! D8 D(13,1,5,12) 0.1891 -DE/DX = 0.0001 ! ! D9 D(1,2,3,4) -136.8 -DE/DX = -0.0034 ! ! D10 D(8,2,3,4) 43.4142 -DE/DX = -0.0024 ! ! D11 D(1,2,8,7) -0.8754 -DE/DX = 0.0005 ! ! D12 D(1,2,8,9) 179.7699 -DE/DX = 0.0004 ! ! D13 D(3,2,8,7) 178.9041 -DE/DX = -0.0006 ! ! D14 D(3,2,8,9) -0.4506 -DE/DX = -0.0006 ! ! D15 D(2,3,4,14) 167.2057 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -74.3511 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 48.1074 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) 0.2748 -DE/DX = 0.0001 ! ! D19 D(1,5,6,11) -179.5497 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.5012 -DE/DX = 0.0002 ! ! D21 D(12,5,6,11) -0.3233 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.2358 -DE/DX = -0.0001 ! ! D23 D(5,6,7,10) -179.9634 -DE/DX = -0.0002 ! ! D24 D(11,6,7,8) -179.9397 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.1388 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) 0.0659 -DE/DX = -0.0002 ! ! D27 D(6,7,8,9) 179.4221 -DE/DX = -0.0001 ! ! D28 D(10,7,8,2) -179.7364 -DE/DX = -0.0001 ! ! D29 D(10,7,8,9) -0.3802 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01609656 RMS(Int)= 0.00480447 Iteration 2 RMS(Cart)= 0.00019126 RMS(Int)= 0.00480228 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00480228 Iteration 1 RMS(Cart)= 0.00659712 RMS(Int)= 0.00196395 Iteration 2 RMS(Cart)= 0.00270040 RMS(Int)= 0.00218843 Iteration 3 RMS(Cart)= 0.00110461 RMS(Int)= 0.00238904 Iteration 4 RMS(Cart)= 0.00045175 RMS(Int)= 0.00248452 Iteration 5 RMS(Cart)= 0.00018474 RMS(Int)= 0.00252550 Iteration 6 RMS(Cart)= 0.00007554 RMS(Int)= 0.00254256 Iteration 7 RMS(Cart)= 0.00003089 RMS(Int)= 0.00254959 Iteration 8 RMS(Cart)= 0.00001263 RMS(Int)= 0.00255247 Iteration 9 RMS(Cart)= 0.00000517 RMS(Int)= 0.00255365 Iteration 10 RMS(Cart)= 0.00000211 RMS(Int)= 0.00255413 Iteration 11 RMS(Cart)= 0.00000086 RMS(Int)= 0.00255433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.160556 -0.661989 -0.424520 2 6 0 0.285501 0.122482 0.645130 3 8 0 1.643175 0.187190 0.844298 4 6 0 2.112169 0.007816 2.175295 5 6 0 -1.523941 -0.754603 -0.696867 6 6 0 -2.453393 -0.090100 0.107872 7 6 0 -2.004253 0.671740 1.187027 8 6 0 -0.639711 0.780464 1.463469 9 1 0 -0.300277 1.381395 2.301253 10 1 0 -2.718219 1.190228 1.821912 11 1 0 -3.516275 -0.170030 -0.101569 12 1 0 -1.862117 -1.359943 -1.533955 13 1 0 0.576093 -1.179787 -1.031031 14 1 0 3.192161 -0.138571 2.099213 15 1 0 1.922226 0.886866 2.805763 16 1 0 1.653659 -0.873159 2.642492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399469 0.000000 3 O 2.363143 1.373729 0.000000 4 C 3.517522 2.385638 1.422563 0.000000 5 C 1.393402 2.417501 3.645927 4.695944 0.000000 6 C 2.422314 2.799175 4.171460 5.012803 1.397516 7 C 2.788393 2.416259 3.695400 4.285138 2.411267 8 C 2.423791 1.399513 2.438629 2.945594 2.793805 9 H 3.409513 2.161189 2.706630 2.778935 3.879247 10 H 3.875410 3.398121 4.580782 4.985542 3.398958 11 H 3.406930 3.885437 5.257584 6.074136 2.159977 12 H 2.147859 3.399744 4.509632 5.605734 1.086976 13 H 1.085643 2.142397 2.554241 3.748395 2.168545 14 H 4.228936 3.260549 2.019973 1.092520 5.517171 15 H 4.143870 2.816289 2.101134 1.098315 5.180628 16 H 3.569668 2.617749 2.087571 1.097553 4.611129 6 7 8 9 10 6 C 0.000000 7 C 1.395243 0.000000 8 C 2.425896 1.396502 0.000000 9 H 3.407657 2.156071 1.085456 0.000000 10 H 2.155761 1.087040 2.148623 2.472399 0.000000 11 H 1.086265 2.157607 3.409898 4.303849 2.487363 12 H 2.158171 3.398776 3.880744 4.966195 4.300944 13 H 3.415012 3.873773 3.397543 4.293226 4.960720 14 H 5.986658 5.337735 3.991496 3.814216 6.064255 15 H 5.232507 4.252508 2.894235 2.332082 4.753285 16 H 4.889311 4.229115 3.063349 3.002886 4.903492 11 12 13 14 15 11 H 0.000000 12 H 2.490754 0.000000 13 H 4.316362 2.496048 0.000000 14 H 7.060279 6.343295 4.210270 0.000000 15 H 6.256749 6.180822 4.561153 1.778615 0.000000 16 H 5.895123 5.480907 3.840565 1.789347 1.787869 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9188826 1.5521182 1.2245058 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9239126478 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.79D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000219 0.014500 0.000134 Rot= 0.999999 0.000517 -0.000157 -0.000922 Ang= 0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.767668210 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004444 0.002536560 -0.001685380 2 6 -0.000778125 -0.003901056 0.003345236 3 8 0.000933636 -0.001610502 -0.001600584 4 6 -0.000361540 0.002456754 0.000489184 5 6 -0.000204502 0.000039927 -0.000181530 6 6 0.000130889 -0.000148495 -0.000024186 7 6 0.000028313 0.000141382 0.000076999 8 6 0.000152460 0.000473261 -0.000428701 9 1 0.000176398 0.000081453 0.000008230 10 1 -0.000007567 -0.000003971 0.000000745 11 1 -0.000000068 0.000016786 -0.000004932 12 1 -0.000035199 -0.000002779 0.000005702 13 1 -0.000006450 0.000014335 0.000002188 14 1 0.000031723 -0.000007998 0.000023947 15 1 -0.000082694 -0.000073048 0.000019494 16 1 0.000027171 -0.000012608 -0.000046412 ------------------------------------------------------------------- Cartesian Forces: Max 0.003901056 RMS 0.001013993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003650980 RMS 0.000609470 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 64 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00384 0.01763 0.01940 0.02079 0.02168 Eigenvalues --- 0.02283 0.02425 0.02535 0.02775 0.02893 Eigenvalues --- 0.09867 0.10144 0.12060 0.12386 0.14638 Eigenvalues --- 0.14760 0.15706 0.15971 0.18932 0.19740 Eigenvalues --- 0.20624 0.20812 0.22262 0.24248 0.27235 Eigenvalues --- 0.32857 0.33508 0.33813 0.34618 0.35174 Eigenvalues --- 0.35188 0.35301 0.35452 0.35684 0.37919 Eigenvalues --- 0.40591 0.42270 0.46227 0.47998 0.49428 Eigenvalues --- 0.511121000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.39893655D-05 EMin= 3.84416730D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01724195 RMS(Int)= 0.00031691 Iteration 2 RMS(Cart)= 0.00033176 RMS(Int)= 0.00002211 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00002211 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64461 0.00000 0.00000 -0.00087 -0.00086 2.64375 R2 2.63315 0.00015 0.00000 0.00076 0.00076 2.63391 R3 2.05157 -0.00001 0.00000 -0.00001 -0.00001 2.05156 R4 2.59597 0.00041 0.00000 0.00218 0.00218 2.59815 R5 2.64470 -0.00022 0.00000 -0.00010 -0.00010 2.64460 R6 2.68825 0.00004 0.00000 0.00046 0.00046 2.68871 R7 2.06456 0.00003 0.00000 0.00002 0.00002 2.06459 R8 2.07552 -0.00003 0.00000 -0.00042 -0.00042 2.07509 R9 2.07407 -0.00002 0.00000 0.00018 0.00018 2.07425 R10 2.64092 -0.00006 0.00000 -0.00054 -0.00054 2.64038 R11 2.05409 0.00001 0.00000 -0.00001 -0.00001 2.05408 R12 2.63663 0.00011 0.00000 0.00064 0.00063 2.63726 R13 2.05274 0.00000 0.00000 0.00001 0.00001 2.05276 R14 2.63901 -0.00004 0.00000 -0.00060 -0.00060 2.63840 R15 2.05421 0.00000 0.00000 0.00000 0.00000 2.05420 R16 2.05121 0.00011 0.00000 0.00019 0.00019 2.05140 A1 2.09268 0.00001 0.00000 -0.00008 -0.00006 2.09262 A2 2.06927 -0.00001 0.00000 0.00029 0.00028 2.06955 A3 2.12119 0.00000 0.00000 -0.00020 -0.00021 2.12099 A4 2.04006 0.00081 0.00000 0.00318 0.00308 2.04313 A5 2.09411 0.00006 0.00000 0.00049 0.00042 2.09453 A6 2.14891 -0.00084 0.00000 -0.00333 -0.00343 2.14548 A7 2.04378 -0.00083 0.00000 -0.00359 -0.00359 2.04019 A8 1.85213 0.00007 0.00000 0.00008 0.00008 1.85221 A9 1.95967 0.00003 0.00000 0.00121 0.00121 1.96088 A10 1.94095 -0.00008 0.00000 -0.00050 -0.00050 1.94045 A11 1.89460 0.00004 0.00000 0.00031 0.00031 1.89491 A12 1.91246 -0.00002 0.00000 -0.00069 -0.00069 1.91177 A13 1.90269 -0.00003 0.00000 -0.00042 -0.00042 1.90227 A14 2.10203 -0.00011 0.00000 -0.00036 -0.00036 2.10167 A15 2.08513 0.00008 0.00000 0.00040 0.00040 2.08552 A16 2.09594 0.00003 0.00000 -0.00001 -0.00001 2.09593 A17 2.08394 0.00007 0.00000 0.00054 0.00052 2.08446 A18 2.09988 -0.00003 0.00000 -0.00016 -0.00016 2.09972 A19 2.09935 -0.00004 0.00000 -0.00036 -0.00035 2.09900 A20 2.10617 -0.00005 0.00000 -0.00055 -0.00056 2.10561 A21 2.09526 0.00001 0.00000 -0.00019 -0.00019 2.09506 A22 2.08176 0.00004 0.00000 0.00074 0.00074 2.08250 A23 2.08704 0.00004 0.00000 0.00025 0.00027 2.08730 A24 2.10002 -0.00017 0.00000 -0.00141 -0.00142 2.09860 A25 2.09606 0.00012 0.00000 0.00115 0.00115 2.09721 D1 -3.12359 0.00086 0.00000 0.01268 0.01273 -3.11086 D2 0.03310 -0.00075 0.00000 -0.01154 -0.01155 0.02155 D3 0.00819 0.00095 0.00000 0.01394 0.01398 0.02217 D4 -3.11830 -0.00066 0.00000 -0.01029 -0.01030 -3.12860 D5 -0.02239 0.00027 0.00000 0.00426 0.00427 -0.01812 D6 3.13365 0.00020 0.00000 0.00216 0.00216 3.13581 D7 3.12931 0.00018 0.00000 0.00297 0.00298 3.13230 D8 0.00217 0.00011 0.00000 0.00086 0.00087 0.00304 D9 -2.32478 -0.00365 0.00000 0.00000 0.00000 -2.32478 D10 0.80120 -0.00197 0.00000 0.02509 0.02509 0.82628 D11 -0.02432 0.00077 0.00000 0.01184 0.01184 -0.01248 D12 3.12971 0.00072 0.00000 0.01232 0.01231 -3.14116 D13 3.13336 -0.00097 0.00000 -0.01402 -0.01398 3.11938 D14 0.00420 -0.00101 0.00000 -0.01354 -0.01350 -0.00931 D15 2.91888 0.00005 0.00000 0.02861 0.02861 2.94750 D16 -1.29702 0.00016 0.00000 0.02971 0.02971 -1.26731 D17 0.84029 0.00008 0.00000 0.02967 0.02967 0.86997 D18 0.00291 0.00019 0.00000 0.00266 0.00266 0.00557 D19 -3.13315 -0.00005 0.00000 -0.00055 -0.00055 -3.13370 D20 3.12997 0.00027 0.00000 0.00478 0.00479 3.13476 D21 -0.00609 0.00003 0.00000 0.00157 0.00158 -0.00452 D22 0.00590 -0.00018 0.00000 -0.00233 -0.00233 0.00357 D23 -3.13793 -0.00029 0.00000 -0.00477 -0.00477 3.14048 D24 -3.14122 0.00006 0.00000 0.00088 0.00088 -3.14035 D25 -0.00187 -0.00005 0.00000 -0.00156 -0.00156 -0.00343 D26 0.00482 -0.00030 0.00000 -0.00492 -0.00491 -0.00009 D27 3.13401 -0.00026 0.00000 -0.00542 -0.00540 3.12861 D28 -3.13455 -0.00019 0.00000 -0.00249 -0.00249 -3.13704 D29 -0.00536 -0.00015 0.00000 -0.00299 -0.00298 -0.00835 Item Value Threshold Converged? Maximum Force 0.000843 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.070604 0.001800 NO RMS Displacement 0.017261 0.001200 NO Predicted change in Energy=-3.215616D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.162560 -0.667431 -0.420867 2 6 0 0.284006 0.113093 0.650860 3 8 0 1.642890 0.189522 0.845534 4 6 0 2.113908 0.005308 2.175415 5 6 0 -1.526298 -0.756496 -0.694681 6 6 0 -2.454128 -0.087948 0.108077 7 6 0 -2.003863 0.677109 1.184915 8 6 0 -0.639489 0.782239 1.461967 9 1 0 -0.297142 1.389212 2.294318 10 1 0 -2.717019 1.202186 1.815276 11 1 0 -3.517025 -0.164546 -0.102569 12 1 0 -1.865587 -1.360473 -1.532298 13 1 0 0.573266 -1.186234 -1.027513 14 1 0 3.198690 -0.101209 2.101063 15 1 0 1.890364 0.865384 2.820476 16 1 0 1.686229 -0.899715 2.625807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399013 0.000000 3 O 2.365964 1.374883 0.000000 4 C 3.517892 2.384204 1.422806 0.000000 5 C 1.393804 2.417409 3.648419 4.697754 0.000000 6 C 2.422162 2.798644 4.172096 5.014931 1.397228 7 C 2.788678 2.416128 3.694824 4.288175 2.411675 8 C 2.423647 1.399462 2.437325 2.948529 2.793790 9 H 3.408831 2.160363 2.702213 2.782533 3.879305 10 H 3.875702 3.398255 4.579813 4.989997 3.399137 11 H 3.406853 3.884916 5.258230 6.076633 2.159628 12 H 2.148461 3.399753 4.512868 5.607929 1.086972 13 H 1.085641 2.142161 2.558339 3.748612 2.168784 14 H 4.240134 3.262575 2.020246 1.092532 5.529113 15 H 4.131625 2.802421 2.102006 1.098093 5.163372 16 H 3.571302 2.625343 2.087507 1.097647 4.622389 6 7 8 9 10 6 C 0.000000 7 C 1.395576 0.000000 8 C 2.425522 1.396183 0.000000 9 H 3.407967 2.156562 1.085554 0.000000 10 H 2.155941 1.087038 2.148793 2.473917 0.000000 11 H 1.086273 2.157697 3.409455 4.304286 2.487186 12 H 2.157900 3.399134 3.880741 4.966264 4.300978 13 H 3.414808 3.874078 3.397524 4.292446 4.961045 14 H 5.993874 5.339631 3.990055 3.805200 6.064332 15 H 5.209661 4.227944 2.872737 2.310070 4.727773 16 H 4.913297 4.263722 3.097169 3.046774 4.946063 11 12 13 14 15 11 H 0.000000 12 H 2.490304 0.000000 13 H 4.316231 2.496632 0.000000 14 H 7.068298 6.358770 4.225886 0.000000 15 H 6.232560 6.165083 4.555316 1.778644 0.000000 16 H 5.921010 5.487944 3.829820 1.788996 1.787496 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9221559 1.5507405 1.2239411 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8805885425 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.77D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000695 -0.003589 0.001753 Rot= 1.000000 0.000739 0.000042 0.000492 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.767702515 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104744 0.001763740 -0.001304201 2 6 -0.000269497 -0.001696445 0.002086937 3 8 0.000290301 -0.002201905 -0.001164108 4 6 -0.000153192 0.002025110 0.000382919 5 6 -0.000032264 0.000015553 -0.000020093 6 6 0.000021920 -0.000016884 0.000029488 7 6 -0.000039285 0.000012343 -0.000008350 8 6 0.000080819 0.000042960 -0.000002646 9 1 -0.000012918 0.000000676 0.000015016 10 1 0.000014188 0.000002134 0.000010592 11 1 -0.000006305 0.000012650 -0.000005578 12 1 0.000009009 -0.000004357 0.000009795 13 1 0.000001773 -0.000001213 -0.000010269 14 1 0.000001174 0.000007154 -0.000005202 15 1 -0.000029025 0.000024083 -0.000003708 16 1 0.000018558 0.000014401 -0.000010591 ------------------------------------------------------------------- Cartesian Forces: Max 0.002201905 RMS 0.000687756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003036275 RMS 0.000472472 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 64 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.43D-05 DEPred=-3.22D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 6.85D-02 DXNew= 6.1328D-01 2.0551D-01 Trust test= 1.07D+00 RLast= 6.85D-02 DXMaxT set to 3.65D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00368 0.01763 0.01951 0.02076 0.02168 Eigenvalues --- 0.02275 0.02400 0.02509 0.02774 0.02880 Eigenvalues --- 0.09865 0.10145 0.12059 0.12391 0.14652 Eigenvalues --- 0.14758 0.15705 0.15971 0.18949 0.19740 Eigenvalues --- 0.20624 0.20824 0.22248 0.24250 0.27057 Eigenvalues --- 0.32808 0.33516 0.33819 0.34618 0.35174 Eigenvalues --- 0.35188 0.35301 0.35455 0.35670 0.37938 Eigenvalues --- 0.40594 0.42271 0.46226 0.48016 0.49424 Eigenvalues --- 0.510961000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.27002598D-07 EMin= 3.67858139D-03 Quartic linear search produced a step of 0.08430. Iteration 1 RMS(Cart)= 0.00267313 RMS(Int)= 0.00000805 Iteration 2 RMS(Cart)= 0.00000807 RMS(Int)= 0.00000199 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000199 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64375 -0.00001 -0.00007 -0.00003 -0.00010 2.64365 R2 2.63391 0.00001 0.00006 0.00001 0.00008 2.63398 R3 2.05156 0.00001 0.00000 0.00002 0.00002 2.05158 R4 2.59815 0.00000 0.00018 -0.00003 0.00015 2.59830 R5 2.64460 -0.00001 -0.00001 0.00001 0.00001 2.64460 R6 2.68871 0.00003 0.00004 0.00003 0.00007 2.68878 R7 2.06459 0.00000 0.00000 -0.00002 -0.00002 2.06456 R8 2.07509 0.00003 -0.00004 0.00007 0.00003 2.07513 R9 2.07425 -0.00002 0.00002 -0.00004 -0.00002 2.07423 R10 2.64038 0.00001 -0.00005 0.00002 -0.00003 2.64035 R11 2.05408 -0.00001 0.00000 -0.00002 -0.00002 2.05406 R12 2.63726 0.00000 0.00005 -0.00002 0.00003 2.63729 R13 2.05276 0.00001 0.00000 0.00002 0.00002 2.05278 R14 2.63840 0.00001 -0.00005 0.00005 0.00000 2.63841 R15 2.05420 0.00000 0.00000 -0.00001 -0.00001 2.05419 R16 2.05140 0.00001 0.00002 -0.00002 0.00000 2.05140 A1 2.09262 -0.00001 -0.00001 -0.00007 -0.00007 2.09254 A2 2.06955 0.00001 0.00002 0.00005 0.00007 2.06962 A3 2.12099 0.00000 -0.00002 0.00002 0.00000 2.12099 A4 2.04313 0.00005 0.00026 -0.00007 0.00018 2.04331 A5 2.09453 0.00002 0.00004 0.00010 0.00013 2.09466 A6 2.14548 -0.00008 -0.00029 -0.00002 -0.00032 2.14516 A7 2.04019 -0.00006 -0.00030 0.00007 -0.00023 2.03996 A8 1.85221 0.00001 0.00001 -0.00004 -0.00004 1.85217 A9 1.96088 -0.00005 0.00010 -0.00017 -0.00006 1.96082 A10 1.94045 0.00002 -0.00004 0.00007 0.00003 1.94048 A11 1.89491 0.00002 0.00003 0.00003 0.00006 1.89497 A12 1.91177 0.00000 -0.00006 0.00008 0.00002 1.91179 A13 1.90227 0.00001 -0.00004 0.00003 0.00000 1.90226 A14 2.10167 0.00000 -0.00003 0.00002 -0.00001 2.10166 A15 2.08552 -0.00001 0.00003 -0.00011 -0.00007 2.08545 A16 2.09593 0.00001 0.00000 0.00008 0.00008 2.09601 A17 2.08446 0.00001 0.00004 0.00001 0.00005 2.08452 A18 2.09972 -0.00001 -0.00001 -0.00001 -0.00003 2.09970 A19 2.09900 0.00000 -0.00003 0.00000 -0.00003 2.09897 A20 2.10561 -0.00001 -0.00005 0.00000 -0.00004 2.10556 A21 2.09506 0.00002 -0.00002 0.00010 0.00009 2.09515 A22 2.08250 -0.00001 0.00006 -0.00010 -0.00004 2.08246 A23 2.08730 -0.00001 0.00002 -0.00007 -0.00004 2.08726 A24 2.09860 0.00002 -0.00012 0.00028 0.00016 2.09877 A25 2.09721 -0.00002 0.00010 -0.00022 -0.00012 2.09709 D1 -3.11086 0.00049 0.00107 0.00007 0.00114 -3.10972 D2 0.02155 -0.00045 -0.00097 0.00034 -0.00064 0.02092 D3 0.02217 0.00055 0.00118 -0.00007 0.00111 0.02328 D4 -3.12860 -0.00038 -0.00087 0.00020 -0.00067 -3.12927 D5 -0.01812 0.00017 0.00036 -0.00008 0.00028 -0.01784 D6 3.13581 0.00012 0.00018 0.00003 0.00021 3.13602 D7 3.13230 0.00011 0.00025 0.00006 0.00031 3.13261 D8 0.00304 0.00006 0.00007 0.00017 0.00025 0.00329 D9 -2.32478 -0.00304 0.00000 0.00000 0.00000 -2.32478 D10 0.82628 -0.00207 0.00212 -0.00028 0.00183 0.82812 D11 -0.01248 0.00045 0.00100 -0.00043 0.00057 -0.01191 D12 -3.14116 0.00040 0.00104 -0.00046 0.00058 -3.14058 D13 3.11938 -0.00055 -0.00118 -0.00014 -0.00132 3.11806 D14 -0.00931 -0.00060 -0.00114 -0.00017 -0.00130 -0.01061 D15 2.94750 0.00003 0.00241 0.00335 0.00576 2.95326 D16 -1.26731 0.00002 0.00250 0.00327 0.00577 -1.26154 D17 0.86997 0.00001 0.00250 0.00324 0.00574 0.87571 D18 0.00557 0.00010 0.00022 -0.00007 0.00015 0.00572 D19 -3.13370 -0.00003 -0.00005 -0.00030 -0.00034 -3.13404 D20 3.13476 0.00015 0.00040 -0.00019 0.00021 3.13497 D21 -0.00452 0.00002 0.00013 -0.00042 -0.00028 -0.00480 D22 0.00357 -0.00009 -0.00020 -0.00002 -0.00022 0.00335 D23 3.14048 -0.00015 -0.00040 0.00011 -0.00029 3.14019 D24 -3.14035 0.00004 0.00007 0.00020 0.00028 -3.14007 D25 -0.00343 -0.00003 -0.00013 0.00033 0.00020 -0.00323 D26 -0.00009 -0.00018 -0.00041 0.00027 -0.00014 -0.00023 D27 3.12861 -0.00013 -0.00046 0.00030 -0.00015 3.12845 D28 -3.13704 -0.00012 -0.00021 0.00014 -0.00007 -3.13711 D29 -0.00835 -0.00006 -0.00025 0.00017 -0.00008 -0.00842 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.011600 0.001800 NO RMS Displacement 0.002673 0.001200 NO Predicted change in Energy=-3.198566D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.162848 -0.668276 -0.420389 2 6 0 0.283852 0.112118 0.651305 3 8 0 1.642835 0.189244 0.845571 4 6 0 2.114092 0.004883 2.175385 5 6 0 -1.526637 -0.756714 -0.694360 6 6 0 -2.454200 -0.087391 0.108037 7 6 0 -2.003714 0.677977 1.184584 8 6 0 -0.639324 0.782415 1.461828 9 1 0 -0.296870 1.389760 2.293865 10 1 0 -2.716619 1.203891 1.814520 11 1 0 -3.517095 -0.163252 -0.102935 12 1 0 -1.866054 -1.360770 -1.531853 13 1 0 0.572811 -1.187459 -1.026932 14 1 0 3.199516 -0.095071 2.101467 15 1 0 1.885024 0.862250 2.822145 16 1 0 1.691475 -0.903605 2.623541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398958 0.000000 3 O 2.366112 1.374963 0.000000 4 C 3.517904 2.384135 1.422842 0.000000 5 C 1.393844 2.417344 3.648530 4.697912 0.000000 6 C 2.422180 2.798548 4.172071 5.015151 1.397214 7 C 2.788750 2.416101 3.694741 4.288481 2.411716 8 C 2.423691 1.399465 2.437186 2.948732 2.793813 9 H 3.408907 2.160465 2.702082 2.782923 3.879324 10 H 3.875767 3.398215 4.579652 4.990352 3.399192 11 H 3.406875 3.884830 5.258212 6.076947 2.159607 12 H 2.148444 3.399658 4.512980 5.608047 1.086961 13 H 1.085652 2.142166 2.558618 3.748608 2.168831 14 H 4.241912 3.262973 2.020239 1.092520 5.530908 15 H 4.129203 2.799821 2.102008 1.098110 5.160065 16 H 3.572031 2.627320 2.087549 1.097634 4.624531 6 7 8 9 10 6 C 0.000000 7 C 1.395593 0.000000 8 C 2.425508 1.396185 0.000000 9 H 3.407915 2.156491 1.085553 0.000000 10 H 2.156005 1.087032 2.148764 2.473763 0.000000 11 H 1.086283 2.157706 3.409448 4.304224 2.487263 12 H 2.157927 3.399187 3.880753 4.966273 4.301065 13 H 3.414835 3.874163 3.397588 4.292562 4.961124 14 H 5.994859 5.339652 3.989463 3.803480 6.063852 15 H 5.205484 4.223487 2.868652 2.306081 4.723044 16 H 4.917376 4.269241 3.102396 3.053150 4.952509 11 12 13 14 15 11 H 0.000000 12 H 2.490339 0.000000 13 H 4.316260 2.496607 0.000000 14 H 7.069434 6.361054 4.228448 0.000000 15 H 6.228213 6.161956 4.553965 1.778687 0.000000 16 H 5.925453 5.489291 3.828568 1.788988 1.787497 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9224040 1.5506527 1.2238914 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8772810067 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.77D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000071 -0.000622 0.000140 Rot= 1.000000 0.000115 0.000004 0.000107 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.767702854 A.U. after 7 cycles NFock= 7 Conv=0.87D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083305 0.001714058 -0.001283021 2 6 -0.000207585 -0.001538287 0.002037505 3 8 0.000277319 -0.002241714 -0.001114149 4 6 -0.000151156 0.002057789 0.000359639 5 6 -0.000006982 0.000006295 -0.000000812 6 6 0.000002670 0.000000289 0.000009658 7 6 -0.000009720 -0.000004969 -0.000002823 8 6 0.000016750 0.000003928 0.000001421 9 1 -0.000006677 -0.000002965 0.000002615 10 1 0.000004607 0.000000983 0.000006279 11 1 -0.000001814 0.000003041 0.000002333 12 1 -0.000001582 -0.000000671 0.000002836 13 1 -0.000002634 0.000002210 -0.000002760 14 1 -0.000000010 -0.000000471 -0.000007115 15 1 -0.000000285 -0.000001552 -0.000005609 16 1 0.000003795 0.000002035 -0.000005997 ------------------------------------------------------------------- Cartesian Forces: Max 0.002241714 RMS 0.000675201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002980529 RMS 0.000463401 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 64 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.39D-07 DEPred=-3.20D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.06D-02 DXMaxT set to 3.65D-01 ITU= 0 1 0 Eigenvalues --- 0.00344 0.01762 0.01944 0.02075 0.02168 Eigenvalues --- 0.02273 0.02405 0.02518 0.02775 0.02883 Eigenvalues --- 0.09865 0.10144 0.12047 0.12392 0.14554 Eigenvalues --- 0.14750 0.15701 0.15970 0.18884 0.19740 Eigenvalues --- 0.20658 0.20837 0.22261 0.24273 0.27273 Eigenvalues --- 0.32901 0.33488 0.33822 0.34619 0.35175 Eigenvalues --- 0.35188 0.35301 0.35454 0.35707 0.37938 Eigenvalues --- 0.40603 0.42276 0.46298 0.48012 0.49429 Eigenvalues --- 0.512981000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.77108276D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05575 -0.05575 Iteration 1 RMS(Cart)= 0.00020048 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64365 0.00000 -0.00001 0.00001 0.00000 2.64365 R2 2.63398 0.00000 0.00000 -0.00001 0.00000 2.63398 R3 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R4 2.59830 0.00000 0.00001 -0.00001 0.00000 2.59830 R5 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R6 2.68878 0.00001 0.00000 0.00003 0.00003 2.68881 R7 2.06456 0.00000 0.00000 -0.00001 -0.00001 2.06456 R8 2.07513 0.00000 0.00000 -0.00001 -0.00001 2.07512 R9 2.07423 0.00000 0.00000 -0.00001 -0.00001 2.07422 R10 2.64035 -0.00001 0.00000 0.00000 0.00000 2.64035 R11 2.05406 0.00000 0.00000 0.00000 0.00000 2.05406 R12 2.63729 -0.00001 0.00000 -0.00001 -0.00001 2.63728 R13 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R14 2.63841 0.00001 0.00000 0.00002 0.00002 2.63842 R15 2.05419 0.00000 0.00000 0.00000 0.00000 2.05419 R16 2.05140 0.00000 0.00000 -0.00001 -0.00001 2.05139 A1 2.09254 0.00001 0.00000 0.00002 0.00001 2.09255 A2 2.06962 0.00000 0.00000 -0.00001 -0.00001 2.06961 A3 2.12099 -0.00001 0.00000 0.00000 0.00000 2.12099 A4 2.04331 0.00000 0.00001 -0.00002 -0.00001 2.04330 A5 2.09466 -0.00001 0.00001 -0.00001 -0.00001 2.09465 A6 2.14516 0.00001 -0.00002 0.00004 0.00002 2.14518 A7 2.03996 0.00001 -0.00001 0.00005 0.00004 2.04000 A8 1.85217 0.00000 0.00000 -0.00001 -0.00001 1.85216 A9 1.96082 -0.00001 0.00000 -0.00002 -0.00002 1.96080 A10 1.94048 0.00000 0.00000 -0.00001 -0.00001 1.94047 A11 1.89497 0.00000 0.00000 0.00002 0.00002 1.89500 A12 1.91179 0.00000 0.00000 0.00002 0.00002 1.91181 A13 1.90226 0.00000 0.00000 0.00000 0.00000 1.90227 A14 2.10166 0.00000 0.00000 0.00000 0.00000 2.10165 A15 2.08545 0.00000 0.00000 -0.00001 -0.00002 2.08544 A16 2.09601 0.00000 0.00000 0.00001 0.00002 2.09603 A17 2.08452 0.00000 0.00000 -0.00001 0.00000 2.08451 A18 2.09970 0.00000 0.00000 0.00000 -0.00001 2.09969 A19 2.09897 0.00000 0.00000 0.00001 0.00001 2.09898 A20 2.10556 0.00000 0.00000 0.00001 0.00001 2.10557 A21 2.09515 0.00000 0.00000 0.00002 0.00002 2.09517 A22 2.08246 0.00000 0.00000 -0.00003 -0.00003 2.08243 A23 2.08726 0.00001 0.00000 -0.00001 -0.00001 2.08725 A24 2.09877 0.00001 0.00001 0.00006 0.00007 2.09883 A25 2.09709 -0.00001 -0.00001 -0.00005 -0.00006 2.09703 D1 -3.10972 0.00046 0.00006 0.00000 0.00006 -3.10966 D2 0.02092 -0.00043 -0.00004 0.00004 0.00000 0.02092 D3 0.02328 0.00052 0.00006 -0.00001 0.00005 0.02332 D4 -3.12927 -0.00037 -0.00004 0.00003 -0.00001 -3.12929 D5 -0.01784 0.00017 0.00002 -0.00001 0.00000 -0.01784 D6 3.13602 0.00012 0.00001 0.00004 0.00005 3.13607 D7 3.13261 0.00010 0.00002 0.00000 0.00001 3.13262 D8 0.00329 0.00005 0.00001 0.00005 0.00006 0.00335 D9 -2.32478 -0.00298 0.00000 0.00000 0.00000 -2.32478 D10 0.82812 -0.00206 0.00010 -0.00004 0.00006 0.82818 D11 -0.01191 0.00043 0.00003 -0.00003 0.00000 -0.01191 D12 -3.14058 0.00038 0.00003 -0.00006 -0.00003 -3.14061 D13 3.11806 -0.00051 -0.00007 0.00001 -0.00006 3.11800 D14 -0.01061 -0.00057 -0.00007 -0.00002 -0.00010 -0.01071 D15 2.95326 0.00000 0.00032 0.00015 0.00047 2.95373 D16 -1.26154 0.00000 0.00032 0.00015 0.00048 -1.26106 D17 0.87571 0.00000 0.00032 0.00014 0.00046 0.87617 D18 0.00572 0.00009 0.00001 -0.00001 0.00000 0.00572 D19 -3.13404 -0.00003 -0.00002 -0.00004 -0.00006 -3.13410 D20 3.13497 0.00014 0.00001 -0.00006 -0.00005 3.13492 D21 -0.00480 0.00002 -0.00002 -0.00009 -0.00010 -0.00490 D22 0.00335 -0.00008 -0.00001 0.00001 0.00000 0.00335 D23 3.14019 -0.00015 -0.00002 0.00001 -0.00001 3.14018 D24 -3.14007 0.00003 0.00002 0.00004 0.00005 -3.14001 D25 -0.00323 -0.00003 0.00001 0.00003 0.00004 -0.00318 D26 -0.00023 -0.00018 -0.00001 0.00001 0.00000 -0.00023 D27 3.12845 -0.00012 -0.00001 0.00004 0.00003 3.12848 D28 -3.13711 -0.00011 0.00000 0.00002 0.00001 -3.13710 D29 -0.00842 -0.00006 0.00000 0.00005 0.00004 -0.00838 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000850 0.001800 YES RMS Displacement 0.000201 0.001200 YES Predicted change in Energy=-7.949542D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.399 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3938 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0857 -DE/DX = 0.0 ! ! R4 R(2,3) 1.375 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3995 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4228 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0925 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0981 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0976 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3972 -DE/DX = 0.0 ! ! R11 R(5,12) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3956 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0863 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3962 -DE/DX = 0.0 ! ! R15 R(7,10) 1.087 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.8938 -DE/DX = 0.0 ! ! A2 A(2,1,13) 118.5806 -DE/DX = 0.0 ! ! A3 A(5,1,13) 121.5237 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.073 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.0152 -DE/DX = 0.0 ! ! A6 A(3,2,8) 122.9086 -DE/DX = 0.0 ! ! A7 A(2,3,4) 116.8812 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.1216 -DE/DX = 0.0 ! ! A9 A(3,4,15) 112.3467 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.1811 -DE/DX = 0.0 ! ! A11 A(14,4,15) 108.574 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.5376 -DE/DX = 0.0 ! ! A13 A(15,4,16) 108.9917 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.4162 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.4877 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0924 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.434 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.3038 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.2621 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.6399 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0433 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.3162 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.5911 -DE/DX = 0.0 ! ! A24 A(2,8,9) 120.2505 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.1542 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -178.1737 -DE/DX = 0.0005 ! ! D2 D(5,1,2,8) 1.1984 -DE/DX = -0.0004 ! ! D3 D(13,1,2,3) 1.3336 -DE/DX = 0.0005 ! ! D4 D(13,1,2,8) -179.2942 -DE/DX = -0.0004 ! ! D5 D(2,1,5,6) -1.0224 -DE/DX = 0.0002 ! ! D6 D(2,1,5,12) 179.6808 -DE/DX = 0.0001 ! ! D7 D(13,1,5,6) 179.4852 -DE/DX = 0.0001 ! ! D8 D(13,1,5,12) 0.1883 -DE/DX = 0.0001 ! ! D9 D(1,2,3,4) -133.2 -DE/DX = -0.003 ! ! D10 D(8,2,3,4) 47.4476 -DE/DX = -0.0021 ! ! D11 D(1,2,8,7) -0.6823 -DE/DX = 0.0004 ! ! D12 D(1,2,8,9) -179.942 -DE/DX = 0.0004 ! ! D13 D(3,2,8,7) 178.6518 -DE/DX = -0.0005 ! ! D14 D(3,2,8,9) -0.6079 -DE/DX = -0.0006 ! ! D15 D(2,3,4,14) 169.2091 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -72.281 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 50.1743 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) 0.3279 -DE/DX = 0.0001 ! ! D19 D(1,5,6,11) -179.5675 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.6204 -DE/DX = 0.0001 ! ! D21 D(12,5,6,11) -0.2749 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.1919 -DE/DX = -0.0001 ! ! D23 D(5,6,7,10) 179.9197 -DE/DX = -0.0001 ! ! D24 D(11,6,7,8) -179.9127 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.1849 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) -0.0134 -DE/DX = -0.0002 ! ! D27 D(6,7,8,9) 179.2471 -DE/DX = -0.0001 ! ! D28 D(10,7,8,2) -179.7431 -DE/DX = -0.0001 ! ! D29 D(10,7,8,9) -0.4827 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01615248 RMS(Int)= 0.00480483 Iteration 2 RMS(Cart)= 0.00018888 RMS(Int)= 0.00480265 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00480265 Iteration 1 RMS(Cart)= 0.00662081 RMS(Int)= 0.00196445 Iteration 2 RMS(Cart)= 0.00271049 RMS(Int)= 0.00218899 Iteration 3 RMS(Cart)= 0.00110893 RMS(Int)= 0.00238971 Iteration 4 RMS(Cart)= 0.00045360 RMS(Int)= 0.00248526 Iteration 5 RMS(Cart)= 0.00018553 RMS(Int)= 0.00252627 Iteration 6 RMS(Cart)= 0.00007588 RMS(Int)= 0.00254335 Iteration 7 RMS(Cart)= 0.00003103 RMS(Int)= 0.00255039 Iteration 8 RMS(Cart)= 0.00001269 RMS(Int)= 0.00255327 Iteration 9 RMS(Cart)= 0.00000519 RMS(Int)= 0.00255445 Iteration 10 RMS(Cart)= 0.00000212 RMS(Int)= 0.00255494 Iteration 11 RMS(Cart)= 0.00000087 RMS(Int)= 0.00255514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.157153 -0.660683 -0.410415 2 6 0 0.283650 0.141304 0.647700 3 8 0 1.641596 0.223374 0.847136 4 6 0 2.113155 -0.012249 2.168813 5 6 0 -1.520325 -0.764729 -0.682028 6 6 0 -2.453108 -0.092793 0.112120 7 6 0 -2.008646 0.689077 1.179290 8 6 0 -0.645015 0.809056 1.454015 9 1 0 -0.307504 1.427159 2.280129 10 1 0 -2.725781 1.214881 1.804499 11 1 0 -3.515485 -0.181136 -0.096626 12 1 0 -1.855136 -1.383777 -1.510392 13 1 0 0.582504 -1.183067 -1.009304 14 1 0 3.199627 -0.097968 2.092428 15 1 0 1.874571 0.814710 2.850879 16 1 0 1.699291 -0.943161 2.577538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398964 0.000000 3 O 2.366114 1.374965 0.000000 4 C 3.496739 2.384208 1.422925 0.000000 5 C 1.393856 2.417312 3.648621 4.679284 0.000000 6 C 2.422179 2.798481 4.172148 5.008716 1.397231 7 C 2.788735 2.416043 3.694790 4.296540 2.411745 8 C 2.423684 1.399448 2.437195 2.965296 2.793858 9 H 3.408918 2.160488 2.702139 2.818488 3.879392 10 H 3.875750 3.398151 4.579696 5.005385 3.399235 11 H 3.406879 3.884768 5.258308 6.069788 2.159616 12 H 2.148478 3.399653 4.513093 5.582560 1.086971 13 H 1.085655 2.142181 2.558540 3.716738 2.168872 14 H 4.224790 3.263037 2.020266 1.092522 5.515444 15 H 4.115912 2.799732 2.102127 1.098179 5.147949 16 H 3.529029 2.627618 2.087683 1.097696 4.585034 6 7 8 9 10 6 C 0.000000 7 C 1.395607 0.000000 8 C 2.425534 1.396194 0.000000 9 H 3.407952 2.156501 1.085555 0.000000 10 H 2.156040 1.087032 2.148748 2.473732 0.000000 11 H 1.086289 2.157730 3.409482 4.304268 2.487323 12 H 2.157951 3.399217 3.880801 4.966344 4.301110 13 H 3.414855 3.874136 3.397543 4.292525 4.961088 14 H 5.989580 5.345968 4.001443 3.828996 6.075931 15 H 5.201267 4.229583 2.880899 2.337156 4.734795 16 H 4.903451 4.285802 3.135019 3.119951 4.983573 11 12 13 14 15 11 H 0.000000 12 H 2.490349 0.000000 13 H 4.316290 2.496690 0.000000 14 H 7.063399 6.339105 4.200895 0.000000 15 H 6.223520 6.145302 4.534486 1.778764 0.000000 16 H 5.909799 5.435004 3.764333 1.789047 1.787610 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9057279 1.5504358 1.2275677 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8802801690 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.78D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000276 0.014311 0.000817 Rot= 0.999999 0.000528 -0.000111 -0.000893 Ang= 0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.767376860 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074413 0.002234825 -0.001514155 2 6 -0.000659357 -0.003660006 0.003143513 3 8 0.000915723 -0.001139745 -0.001551692 4 6 -0.000366072 0.002055827 0.000485990 5 6 -0.000197604 0.000019818 -0.000171612 6 6 0.000139672 -0.000139826 -0.000005216 7 6 0.000001179 0.000126143 0.000050632 8 6 0.000179774 0.000476957 -0.000425898 9 1 0.000191457 0.000078276 0.000011392 10 1 -0.000007490 -0.000006550 0.000000633 11 1 0.000000354 0.000018747 -0.000008793 12 1 -0.000034337 0.000000236 0.000003460 13 1 -0.000005975 0.000022343 -0.000007005 14 1 0.000027667 -0.000014799 0.000018864 15 1 -0.000136186 -0.000053118 0.000009216 16 1 0.000025606 -0.000019129 -0.000039328 ------------------------------------------------------------------- Cartesian Forces: Max 0.003660006 RMS 0.000921784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003149258 RMS 0.000542932 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 65 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00344 0.01762 0.01944 0.02075 0.02168 Eigenvalues --- 0.02273 0.02405 0.02518 0.02775 0.02883 Eigenvalues --- 0.09865 0.10144 0.12047 0.12392 0.14553 Eigenvalues --- 0.14750 0.15701 0.15970 0.18883 0.19741 Eigenvalues --- 0.20655 0.20826 0.22261 0.24277 0.27275 Eigenvalues --- 0.32900 0.33488 0.33822 0.34619 0.35175 Eigenvalues --- 0.35188 0.35301 0.35454 0.35707 0.37938 Eigenvalues --- 0.40601 0.42276 0.46296 0.48012 0.49429 Eigenvalues --- 0.512981000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.36151820D-05 EMin= 3.44211977D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02224548 RMS(Int)= 0.00053102 Iteration 2 RMS(Cart)= 0.00055457 RMS(Int)= 0.00002550 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00002550 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64366 0.00002 0.00000 -0.00085 -0.00085 2.64281 R2 2.63401 0.00014 0.00000 0.00077 0.00077 2.63478 R3 2.05159 -0.00001 0.00000 0.00002 0.00002 2.05161 R4 2.59831 0.00035 0.00000 0.00222 0.00222 2.60053 R5 2.64457 -0.00023 0.00000 -0.00012 -0.00011 2.64446 R6 2.68894 -0.00002 0.00000 0.00066 0.00066 2.68960 R7 2.06457 0.00003 0.00000 -0.00010 -0.00010 2.06447 R8 2.07526 0.00000 0.00000 -0.00040 -0.00040 2.07486 R9 2.07434 -0.00001 0.00000 0.00012 0.00012 2.07447 R10 2.64038 -0.00006 0.00000 -0.00062 -0.00062 2.63976 R11 2.05408 0.00001 0.00000 -0.00003 -0.00003 2.05405 R12 2.63732 0.00009 0.00000 0.00048 0.00048 2.63779 R13 2.05279 0.00000 0.00000 0.00004 0.00004 2.05283 R14 2.63842 -0.00002 0.00000 -0.00041 -0.00041 2.63801 R15 2.05419 0.00000 0.00000 -0.00003 -0.00003 2.05417 R16 2.05140 0.00011 0.00000 0.00012 0.00012 2.05152 A1 2.09247 0.00001 0.00000 0.00008 0.00009 2.09257 A2 2.06963 -0.00001 0.00000 0.00023 0.00023 2.06986 A3 2.12103 -0.00001 0.00000 -0.00030 -0.00031 2.12072 A4 2.04330 0.00087 0.00000 0.00335 0.00323 2.04653 A5 2.09466 0.00005 0.00000 0.00033 0.00025 2.09491 A6 2.14519 -0.00091 0.00000 -0.00349 -0.00361 2.14159 A7 2.03996 -0.00095 0.00000 -0.00370 -0.00370 2.03626 A8 1.85211 0.00009 0.00000 -0.00006 -0.00006 1.85205 A9 1.96081 -0.00004 0.00000 0.00073 0.00073 1.96154 A10 1.94050 -0.00007 0.00000 -0.00055 -0.00055 1.93994 A11 1.89500 0.00008 0.00000 0.00083 0.00083 1.89583 A12 1.91180 -0.00002 0.00000 -0.00046 -0.00046 1.91134 A13 1.90227 -0.00003 0.00000 -0.00046 -0.00046 1.90182 A14 2.10162 -0.00011 0.00000 -0.00039 -0.00039 2.10123 A15 2.08548 0.00009 0.00000 0.00019 0.00019 2.08567 A16 2.09601 0.00003 0.00000 0.00022 0.00022 2.09623 A17 2.08452 0.00007 0.00000 0.00050 0.00048 2.08500 A18 2.09968 -0.00004 0.00000 -0.00024 -0.00024 2.09944 A19 2.09898 -0.00004 0.00000 -0.00024 -0.00024 2.09874 A20 2.10557 -0.00005 0.00000 -0.00047 -0.00047 2.10510 A21 2.09519 0.00001 0.00000 0.00010 0.00010 2.09529 A22 2.08242 0.00004 0.00000 0.00036 0.00036 2.08278 A23 2.08719 0.00004 0.00000 0.00023 0.00025 2.08743 A24 2.09883 -0.00018 0.00000 -0.00073 -0.00074 2.09809 A25 2.09709 0.00014 0.00000 0.00050 0.00049 2.09758 D1 -3.11938 0.00078 0.00000 0.01390 0.01395 -3.10543 D2 0.02996 -0.00068 0.00000 -0.01229 -0.01230 0.01766 D3 0.01227 0.00086 0.00000 0.01498 0.01503 0.02730 D4 -3.12157 -0.00061 0.00000 -0.01121 -0.01122 -3.13279 D5 -0.02137 0.00025 0.00000 0.00474 0.00475 -0.01662 D6 3.13362 0.00018 0.00000 0.00277 0.00277 3.13640 D7 3.13046 0.00017 0.00000 0.00362 0.00364 3.13410 D8 0.00227 0.00010 0.00000 0.00165 0.00166 0.00393 D9 -2.26195 -0.00315 0.00000 0.00000 0.00000 -2.26195 D10 0.87166 -0.00163 0.00000 0.02703 0.02703 0.89868 D11 -0.02101 0.00069 0.00000 0.01235 0.01235 -0.00867 D12 3.13457 0.00066 0.00000 0.01247 0.01246 -3.13615 D13 3.12880 -0.00087 0.00000 -0.01546 -0.01541 3.11338 D14 0.00120 -0.00091 0.00000 -0.01534 -0.01530 -0.01410 D15 2.95372 0.00007 0.00000 0.04081 0.04081 2.99453 D16 -1.26108 0.00019 0.00000 0.04218 0.04218 -1.21890 D17 0.87618 0.00008 0.00000 0.04171 0.04171 0.91789 D18 0.00384 0.00017 0.00000 0.00269 0.00268 0.00653 D19 -3.13355 -0.00005 0.00000 -0.00149 -0.00150 -3.13505 D20 3.13196 0.00025 0.00000 0.00467 0.00467 3.13663 D21 -0.00544 0.00002 0.00000 0.00049 0.00049 -0.00495 D22 0.00514 -0.00016 0.00000 -0.00260 -0.00260 0.00254 D23 -3.13994 -0.00026 0.00000 -0.00511 -0.00511 3.13814 D24 -3.14065 0.00006 0.00000 0.00158 0.00158 -3.13907 D25 -0.00254 -0.00004 0.00000 -0.00093 -0.00093 -0.00347 D26 0.00346 -0.00027 0.00000 -0.00491 -0.00490 -0.00145 D27 3.13107 -0.00024 0.00000 -0.00505 -0.00503 3.12604 D28 -3.13468 -0.00017 0.00000 -0.00242 -0.00242 -3.13709 D29 -0.00706 -0.00014 0.00000 -0.00255 -0.00254 -0.00960 Item Value Threshold Converged? Maximum Force 0.000952 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.092400 0.001800 NO RMS Displacement 0.022285 0.001200 NO Predicted change in Energy=-3.709885D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.159920 -0.667396 -0.405534 2 6 0 0.281954 0.130764 0.654436 3 8 0 1.641076 0.224727 0.848658 4 6 0 2.115881 -0.015730 2.168675 5 6 0 -1.523473 -0.766999 -0.678981 6 6 0 -2.454246 -0.089523 0.112231 7 6 0 -2.008239 0.696075 1.176344 8 6 0 -0.644661 0.811335 1.452245 9 1 0 -0.304673 1.435731 2.272673 10 1 0 -2.723991 1.229965 1.796240 11 1 0 -3.516617 -0.173162 -0.098589 12 1 0 -1.859478 -1.385315 -1.507390 13 1 0 0.578617 -1.191541 -1.004286 14 1 0 3.205527 -0.049072 2.097605 15 1 0 1.834324 0.783833 2.866501 16 1 0 1.744162 -0.973692 2.554954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398517 0.000000 3 O 2.369065 1.376141 0.000000 4 C 3.497212 2.382786 1.423272 0.000000 5 C 1.394264 2.417343 3.651243 4.681715 0.000000 6 C 2.421973 2.798089 4.172858 5.012032 1.396900 7 C 2.788849 2.415978 3.694191 4.301134 2.412015 8 C 2.423420 1.399390 2.435780 2.969495 2.793846 9 H 3.408356 2.160037 2.698202 2.824294 3.879402 10 H 3.875855 3.398185 4.578452 5.011469 3.399387 11 H 3.406743 3.884399 5.259029 6.073739 2.159194 12 H 2.148951 3.399664 4.516312 5.585042 1.086956 13 H 1.085665 2.141929 2.562819 3.716638 2.169065 14 H 4.239607 3.265327 2.020481 1.092470 5.530669 15 H 4.097473 2.780212 2.102768 1.097969 5.123507 16 H 3.533247 2.640046 2.087649 1.097760 4.602010 6 7 8 9 10 6 C 0.000000 7 C 1.395859 0.000000 8 C 2.425238 1.395976 0.000000 9 H 3.408016 2.156656 1.085617 0.000000 10 H 2.156315 1.087019 2.148766 2.474353 0.000000 11 H 1.086311 2.157830 3.409171 4.304416 2.487448 12 H 2.157777 3.399521 3.880785 4.966346 4.301284 13 H 3.414574 3.874283 3.397421 4.291995 4.961236 14 H 5.998031 5.346711 3.997592 3.815337 6.073379 15 H 5.171129 4.198764 2.854162 2.313636 4.703480 16 H 4.937132 4.332343 3.179428 3.175331 5.039458 11 12 13 14 15 11 H 0.000000 12 H 2.490009 0.000000 13 H 4.316054 2.496991 0.000000 14 H 7.072898 6.358916 4.222277 0.000000 15 H 6.191943 6.122115 4.523483 1.779081 0.000000 16 H 5.946253 5.445942 3.751552 1.788764 1.787200 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9104478 1.5486104 1.2267487 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8271026087 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.76D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000962 -0.004692 0.002135 Rot= 0.999999 0.000952 0.000041 0.000706 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.767415984 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063658 0.001410566 -0.001104421 2 6 -0.000177992 -0.001364976 0.001746670 3 8 0.000276154 -0.001743186 -0.000975043 4 6 -0.000205663 0.001715122 0.000257862 5 6 0.000039702 -0.000036814 -0.000000878 6 6 -0.000029810 0.000009901 -0.000022905 7 6 0.000042212 0.000023544 0.000042895 8 6 -0.000041046 -0.000003461 0.000018203 9 1 0.000082602 0.000024826 0.000001214 10 1 -0.000016048 -0.000007695 -0.000005016 11 1 -0.000002443 -0.000005193 0.000021251 12 1 -0.000012362 0.000021633 -0.000007656 13 1 -0.000001116 -0.000001882 -0.000007004 14 1 0.000021668 -0.000013347 0.000017132 15 1 -0.000040018 0.000004414 0.000003320 16 1 0.000000501 -0.000033451 0.000014376 ------------------------------------------------------------------- Cartesian Forces: Max 0.001746670 RMS 0.000564558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002454362 RMS 0.000383918 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 65 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.91D-05 DEPred=-3.71D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.73D-02 DXNew= 6.1328D-01 2.6181D-01 Trust test= 1.05D+00 RLast= 8.73D-02 DXMaxT set to 3.65D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00332 0.01763 0.01936 0.02078 0.02168 Eigenvalues --- 0.02272 0.02415 0.02517 0.02775 0.02889 Eigenvalues --- 0.09864 0.10142 0.12051 0.12368 0.14553 Eigenvalues --- 0.14749 0.15703 0.15971 0.18885 0.19734 Eigenvalues --- 0.20655 0.20841 0.22244 0.24240 0.26916 Eigenvalues --- 0.32742 0.33474 0.33820 0.34619 0.35175 Eigenvalues --- 0.35188 0.35301 0.35450 0.35658 0.37909 Eigenvalues --- 0.40566 0.42268 0.46269 0.48002 0.49411 Eigenvalues --- 0.511891000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.38512524D-07 EMin= 3.31716772D-03 Quartic linear search produced a step of 0.07615. Iteration 1 RMS(Cart)= 0.00259265 RMS(Int)= 0.00000753 Iteration 2 RMS(Cart)= 0.00000749 RMS(Int)= 0.00000203 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000203 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64281 0.00001 -0.00006 -0.00001 -0.00007 2.64274 R2 2.63478 0.00000 0.00006 -0.00001 0.00004 2.63482 R3 2.05161 0.00001 0.00000 0.00001 0.00002 2.05163 R4 2.60053 -0.00005 0.00017 -0.00006 0.00011 2.60064 R5 2.64446 -0.00002 -0.00001 0.00002 0.00001 2.64448 R6 2.68960 -0.00008 0.00005 -0.00021 -0.00016 2.68944 R7 2.06447 0.00002 -0.00001 0.00003 0.00002 2.06449 R8 2.07486 0.00002 -0.00003 0.00003 0.00000 2.07486 R9 2.07447 0.00003 0.00001 0.00013 0.00014 2.07460 R10 2.63976 0.00005 -0.00005 0.00010 0.00006 2.63981 R11 2.05405 0.00000 0.00000 -0.00001 -0.00001 2.05404 R12 2.63779 0.00003 0.00004 0.00006 0.00009 2.63789 R13 2.05283 0.00000 0.00000 -0.00001 0.00000 2.05283 R14 2.63801 -0.00003 -0.00003 -0.00007 -0.00010 2.63791 R15 2.05417 0.00000 0.00000 0.00001 0.00001 2.05417 R16 2.05152 0.00004 0.00001 0.00005 0.00006 2.05158 A1 2.09257 -0.00004 0.00001 -0.00020 -0.00019 2.09238 A2 2.06986 0.00002 0.00002 0.00014 0.00015 2.07001 A3 2.12072 0.00001 -0.00002 0.00006 0.00004 2.12076 A4 2.04653 0.00012 0.00025 0.00014 0.00038 2.04691 A5 2.09491 0.00005 0.00002 0.00020 0.00021 2.09512 A6 2.14159 -0.00018 -0.00027 -0.00033 -0.00062 2.14097 A7 2.03626 -0.00018 -0.00028 -0.00021 -0.00049 2.03577 A8 1.85205 0.00005 0.00000 0.00019 0.00018 1.85223 A9 1.96154 -0.00004 0.00006 -0.00007 -0.00001 1.96153 A10 1.93994 0.00001 -0.00004 0.00004 0.00000 1.93994 A11 1.89583 0.00002 0.00006 0.00009 0.00016 1.89599 A12 1.91134 -0.00002 -0.00004 -0.00011 -0.00015 1.91119 A13 1.90182 -0.00001 -0.00003 -0.00013 -0.00017 1.90165 A14 2.10123 0.00000 -0.00003 0.00006 0.00003 2.10126 A15 2.08567 0.00001 0.00001 0.00006 0.00007 2.08574 A16 2.09623 -0.00001 0.00002 -0.00012 -0.00010 2.09613 A17 2.08500 0.00001 0.00004 0.00005 0.00008 2.08508 A18 2.09944 0.00001 -0.00002 0.00005 0.00003 2.09948 A19 2.09874 -0.00002 -0.00002 -0.00010 -0.00012 2.09863 A20 2.10510 -0.00002 -0.00004 -0.00008 -0.00012 2.10498 A21 2.09529 -0.00001 0.00001 -0.00012 -0.00011 2.09517 A22 2.08278 0.00003 0.00003 0.00021 0.00023 2.08302 A23 2.08743 0.00000 0.00002 -0.00003 -0.00001 2.08743 A24 2.09809 -0.00007 -0.00006 -0.00039 -0.00045 2.09764 A25 2.09758 0.00007 0.00004 0.00041 0.00045 2.09803 D1 -3.10543 0.00038 0.00106 -0.00058 0.00049 -3.10494 D2 0.01766 -0.00036 -0.00094 0.00009 -0.00084 0.01682 D3 0.02730 0.00044 0.00114 -0.00051 0.00064 0.02794 D4 -3.13279 -0.00031 -0.00085 0.00016 -0.00070 -3.13349 D5 -0.01662 0.00014 0.00036 0.00000 0.00036 -0.01625 D6 3.13640 0.00009 0.00021 -0.00030 -0.00009 3.13631 D7 3.13410 0.00009 0.00028 -0.00006 0.00021 3.13432 D8 0.00393 0.00004 0.00013 -0.00037 -0.00024 0.00369 D9 -2.26195 -0.00245 0.00000 0.00000 0.00000 -2.26195 D10 0.89868 -0.00169 0.00206 -0.00069 0.00136 0.90005 D11 -0.00867 0.00036 0.00094 -0.00015 0.00079 -0.00787 D12 -3.13615 0.00033 0.00095 0.00028 0.00122 -3.13493 D13 3.11338 -0.00042 -0.00117 0.00056 -0.00061 3.11278 D14 -0.01410 -0.00046 -0.00116 0.00099 -0.00017 -0.01428 D15 2.99453 0.00001 0.00311 0.00239 0.00550 3.00003 D16 -1.21890 0.00004 0.00321 0.00259 0.00580 -1.21310 D17 0.91789 0.00000 0.00318 0.00240 0.00557 0.92346 D18 0.00653 0.00008 0.00020 -0.00004 0.00017 0.00669 D19 -3.13505 -0.00002 -0.00011 0.00027 0.00016 -3.13489 D20 3.13663 0.00013 0.00036 0.00027 0.00062 3.13725 D21 -0.00495 0.00003 0.00004 0.00057 0.00061 -0.00433 D22 0.00254 -0.00007 -0.00020 -0.00001 -0.00021 0.00232 D23 3.13814 -0.00012 -0.00039 -0.00004 -0.00043 3.13771 D24 -3.13907 0.00002 0.00012 -0.00032 -0.00020 -3.13928 D25 -0.00347 -0.00003 -0.00007 -0.00035 -0.00042 -0.00389 D26 -0.00145 -0.00015 -0.00037 0.00011 -0.00027 -0.00171 D27 3.12604 -0.00011 -0.00038 -0.00032 -0.00070 3.12534 D28 -3.13709 -0.00009 -0.00018 0.00014 -0.00005 -3.13714 D29 -0.00960 -0.00006 -0.00019 -0.00029 -0.00049 -0.01009 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.011177 0.001800 NO RMS Displacement 0.002593 0.001200 NO Predicted change in Energy=-4.100638D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.160047 -0.668054 -0.405488 2 6 0 0.282040 0.129981 0.654435 3 8 0 1.641190 0.224504 0.848596 4 6 0 2.115501 -0.016068 2.168680 5 6 0 -1.523716 -0.767254 -0.678626 6 6 0 -2.454133 -0.089194 0.112557 7 6 0 -2.007746 0.696806 1.176280 8 6 0 -0.644124 0.811609 1.451878 9 1 0 -0.303216 1.436684 2.271451 10 1 0 -2.723341 1.231383 1.795770 11 1 0 -3.516583 -0.172631 -0.097927 12 1 0 -1.860159 -1.385352 -1.507012 13 1 0 0.578225 -1.192487 -1.004331 14 1 0 3.205430 -0.043380 2.099205 15 1 0 1.828409 0.780377 2.867816 16 1 0 1.748512 -0.976924 2.552495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398477 0.000000 3 O 2.369355 1.376198 0.000000 4 C 3.497077 2.382403 1.423189 0.000000 5 C 1.394287 2.417196 3.651386 4.681381 0.000000 6 C 2.422041 2.797912 4.172748 5.011441 1.396930 7 C 2.789055 2.415934 3.693939 4.300491 2.412143 8 C 2.423540 1.399397 2.435427 2.968903 2.793839 9 H 3.408287 2.159800 2.697149 2.823339 3.879422 10 H 3.876065 3.398242 4.578217 5.010947 3.399454 11 H 3.406813 3.884220 5.258921 6.073088 2.159238 12 H 2.149012 3.399575 4.516633 5.584937 1.086951 13 H 1.085674 2.141997 2.563415 3.716877 2.169115 14 H 4.241479 3.265520 2.020552 1.092482 5.532193 15 H 4.094683 2.777287 2.102688 1.097971 5.119487 16 H 3.533789 2.641667 2.087634 1.097833 4.603431 6 7 8 9 10 6 C 0.000000 7 C 1.395909 0.000000 8 C 2.425151 1.395923 0.000000 9 H 3.408162 2.156906 1.085650 0.000000 10 H 2.156294 1.087022 2.148863 2.474959 0.000000 11 H 1.086309 2.157803 3.409054 4.304600 2.487284 12 H 2.157739 3.399591 3.880775 4.966361 4.301251 13 H 3.414658 3.874498 3.397573 4.291879 4.961456 14 H 5.998293 5.345735 3.996137 3.811936 6.071855 15 H 5.166020 4.193372 2.849434 2.308726 4.697990 16 H 4.939999 4.336452 3.183538 3.180263 5.044474 11 12 13 14 15 11 H 0.000000 12 H 2.489971 0.000000 13 H 4.316147 2.497119 0.000000 14 H 7.073158 6.361280 4.225469 0.000000 15 H 6.186501 6.118418 4.522021 1.779193 0.000000 16 H 5.949189 5.446918 3.750606 1.788739 1.787153 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9099452 1.5488322 1.2268906 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8341930833 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.76D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000071 -0.000537 0.000042 Rot= 1.000000 0.000104 -0.000007 0.000090 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.767416443 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059057 0.001371033 -0.001058304 2 6 -0.000150532 -0.001239116 0.001696129 3 8 0.000257607 -0.001767086 -0.000992400 4 6 -0.000174379 0.001655716 0.000321368 5 6 0.000003047 -0.000003827 0.000007149 6 6 -0.000004094 -0.000002834 -0.000013123 7 6 0.000017848 0.000006455 0.000017930 8 6 -0.000023087 -0.000012976 0.000010199 9 1 0.000018862 0.000006743 -0.000002320 10 1 -0.000003650 -0.000005744 0.000002962 11 1 -0.000001281 -0.000002925 0.000006804 12 1 -0.000006552 0.000007591 -0.000003461 13 1 -0.000003674 0.000002235 -0.000000465 14 1 0.000008656 -0.000003491 0.000006022 15 1 0.000000097 -0.000005135 0.000001070 16 1 0.000002077 -0.000006636 0.000000441 ------------------------------------------------------------------- Cartesian Forces: Max 0.001767086 RMS 0.000549425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002395464 RMS 0.000372516 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 65 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.58D-07 DEPred=-4.10D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.03D-02 DXMaxT set to 3.65D-01 ITU= 0 1 0 Eigenvalues --- 0.00326 0.01760 0.01882 0.02081 0.02168 Eigenvalues --- 0.02277 0.02440 0.02548 0.02776 0.02905 Eigenvalues --- 0.09827 0.10137 0.11999 0.12229 0.14198 Eigenvalues --- 0.14761 0.15701 0.15970 0.18930 0.19551 Eigenvalues --- 0.20555 0.20851 0.22227 0.24245 0.26544 Eigenvalues --- 0.32800 0.33421 0.33820 0.34599 0.35175 Eigenvalues --- 0.35188 0.35300 0.35430 0.35606 0.37868 Eigenvalues --- 0.40426 0.42273 0.46012 0.47964 0.49376 Eigenvalues --- 0.505591000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.15127068D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11961 -0.11961 Iteration 1 RMS(Cart)= 0.00021853 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64274 0.00000 -0.00001 0.00000 -0.00001 2.64273 R2 2.63482 0.00000 0.00001 0.00000 0.00001 2.63483 R3 2.05163 0.00000 0.00000 -0.00001 -0.00001 2.05162 R4 2.60064 -0.00001 0.00001 -0.00002 -0.00001 2.60063 R5 2.64448 0.00000 0.00000 0.00001 0.00001 2.64449 R6 2.68944 -0.00002 -0.00002 -0.00004 -0.00006 2.68938 R7 2.06449 0.00001 0.00000 0.00001 0.00002 2.06451 R8 2.07486 0.00000 0.00000 -0.00001 -0.00001 2.07486 R9 2.07460 0.00001 0.00002 0.00001 0.00003 2.07463 R10 2.63981 0.00000 0.00001 -0.00001 -0.00001 2.63981 R11 2.05404 0.00000 0.00000 0.00000 0.00000 2.05404 R12 2.63789 0.00001 0.00001 0.00002 0.00003 2.63792 R13 2.05283 0.00000 0.00000 0.00000 0.00000 2.05282 R14 2.63791 -0.00001 -0.00001 -0.00003 -0.00004 2.63787 R15 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 R16 2.05158 0.00001 0.00001 0.00001 0.00002 2.05160 A1 2.09238 0.00000 -0.00002 -0.00001 -0.00004 2.09234 A2 2.07001 0.00000 0.00002 0.00001 0.00003 2.07004 A3 2.12076 0.00000 0.00000 0.00000 0.00001 2.12077 A4 2.04691 0.00001 0.00005 0.00001 0.00005 2.04696 A5 2.09512 -0.00001 0.00003 0.00001 0.00003 2.09516 A6 2.14097 -0.00002 -0.00007 -0.00001 -0.00009 2.14089 A7 2.03577 -0.00002 -0.00006 0.00002 -0.00004 2.03573 A8 1.85223 0.00002 0.00002 0.00007 0.00009 1.85232 A9 1.96153 0.00000 0.00000 0.00003 0.00003 1.96155 A10 1.93994 0.00000 0.00000 0.00000 0.00000 1.93995 A11 1.89599 0.00000 0.00002 -0.00003 -0.00001 1.89598 A12 1.91119 -0.00001 -0.00002 -0.00004 -0.00006 1.91113 A13 1.90165 -0.00001 -0.00002 -0.00004 -0.00006 1.90159 A14 2.10126 0.00000 0.00000 0.00001 0.00001 2.10127 A15 2.08574 0.00000 0.00001 0.00002 0.00003 2.08577 A16 2.09613 0.00000 -0.00001 -0.00003 -0.00004 2.09609 A17 2.08508 0.00000 0.00001 0.00000 0.00001 2.08510 A18 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A19 2.09863 0.00000 -0.00001 0.00000 -0.00002 2.09861 A20 2.10498 0.00000 -0.00001 -0.00001 -0.00003 2.10495 A21 2.09517 0.00000 -0.00001 -0.00002 -0.00004 2.09514 A22 2.08302 0.00001 0.00003 0.00003 0.00006 2.08308 A23 2.08743 0.00001 0.00000 0.00000 0.00000 2.08743 A24 2.09764 -0.00002 -0.00005 -0.00008 -0.00013 2.09751 A25 2.09803 0.00001 0.00005 0.00007 0.00012 2.09815 D1 -3.10494 0.00037 0.00006 -0.00017 -0.00011 -3.10505 D2 0.01682 -0.00034 -0.00010 0.00003 -0.00007 0.01675 D3 0.02794 0.00042 0.00008 -0.00010 -0.00003 0.02791 D4 -3.13349 -0.00029 -0.00008 0.00010 0.00001 -3.13348 D5 -0.01625 0.00013 0.00004 -0.00003 0.00001 -0.01624 D6 3.13631 0.00009 -0.00001 -0.00006 -0.00007 3.13624 D7 3.13432 0.00008 0.00003 -0.00010 -0.00007 3.13424 D8 0.00369 0.00004 -0.00003 -0.00012 -0.00015 0.00354 D9 -2.26195 -0.00240 0.00000 0.00000 0.00000 -2.26195 D10 0.90005 -0.00166 0.00016 -0.00021 -0.00004 0.90000 D11 -0.00787 0.00035 0.00009 -0.00001 0.00008 -0.00779 D12 -3.13493 0.00031 0.00015 0.00012 0.00027 -3.13466 D13 3.11278 -0.00041 -0.00007 0.00020 0.00013 3.11290 D14 -0.01428 -0.00044 -0.00002 0.00033 0.00031 -0.01396 D15 3.00003 0.00000 0.00066 -0.00029 0.00037 3.00040 D16 -1.21310 0.00001 0.00069 -0.00026 0.00043 -1.21267 D17 0.92346 0.00000 0.00067 -0.00029 0.00038 0.92384 D18 0.00669 0.00007 0.00002 0.00001 0.00003 0.00672 D19 -3.13489 -0.00002 0.00002 0.00007 0.00009 -3.13481 D20 3.13725 0.00011 0.00007 0.00003 0.00011 3.13736 D21 -0.00433 0.00002 0.00007 0.00009 0.00017 -0.00417 D22 0.00232 -0.00007 -0.00003 0.00002 -0.00001 0.00232 D23 3.13771 -0.00012 -0.00005 0.00001 -0.00004 3.13767 D24 -3.13928 0.00002 -0.00002 -0.00004 -0.00007 -3.13934 D25 -0.00389 -0.00003 -0.00005 -0.00005 -0.00010 -0.00399 D26 -0.00171 -0.00014 -0.00003 -0.00001 -0.00005 -0.00176 D27 3.12534 -0.00010 -0.00008 -0.00015 -0.00023 3.12511 D28 -3.13714 -0.00009 -0.00001 -0.00001 -0.00002 -3.13716 D29 -0.01009 -0.00005 -0.00006 -0.00015 -0.00021 -0.01030 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000991 0.001800 YES RMS Displacement 0.000219 0.001200 YES Predicted change in Energy=-1.550399D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3985 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3943 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0857 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3762 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3994 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4232 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0925 -DE/DX = 0.0 ! ! R8 R(4,15) 1.098 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0978 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3969 -DE/DX = 0.0 ! ! R11 R(5,12) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3959 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0863 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3959 -DE/DX = 0.0 ! ! R15 R(7,10) 1.087 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0857 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.8844 -DE/DX = 0.0 ! ! A2 A(2,1,13) 118.603 -DE/DX = 0.0 ! ! A3 A(5,1,13) 121.5107 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.2793 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.0417 -DE/DX = 0.0 ! ! A6 A(3,2,8) 122.6687 -DE/DX = 0.0 ! ! A7 A(2,3,4) 116.641 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.125 -DE/DX = 0.0 ! ! A9 A(3,4,15) 112.3872 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.1506 -DE/DX = 0.0 ! ! A11 A(14,4,15) 108.6322 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.503 -DE/DX = 0.0 ! ! A13 A(15,4,16) 108.9564 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.3933 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.5042 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0995 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.4666 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.2911 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.2424 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.6065 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0445 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.3481 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.6007 -DE/DX = 0.0 ! ! A24 A(2,8,9) 120.1859 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.2081 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -177.8999 -DE/DX = 0.0004 ! ! D2 D(5,1,2,8) 0.9636 -DE/DX = -0.0003 ! ! D3 D(13,1,2,3) 1.6006 -DE/DX = 0.0004 ! ! D4 D(13,1,2,8) -179.5359 -DE/DX = -0.0003 ! ! D5 D(2,1,5,6) -0.9313 -DE/DX = 0.0001 ! ! D6 D(2,1,5,12) 179.6972 -DE/DX = 0.0001 ! ! D7 D(13,1,5,6) 179.5831 -DE/DX = 0.0001 ! ! D8 D(13,1,5,12) 0.2116 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -129.6 -DE/DX = -0.0024 ! ! D10 D(8,2,3,4) 51.5688 -DE/DX = -0.0017 ! ! D11 D(1,2,8,7) -0.4511 -DE/DX = 0.0003 ! ! D12 D(1,2,8,9) -179.618 -DE/DX = 0.0003 ! ! D13 D(3,2,8,7) 178.3489 -DE/DX = -0.0004 ! ! D14 D(3,2,8,9) -0.818 -DE/DX = -0.0004 ! ! D15 D(2,3,4,14) 171.8891 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -69.5058 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 52.9105 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) 0.3834 -DE/DX = 0.0001 ! ! D19 D(1,5,6,11) -179.6162 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.7511 -DE/DX = 0.0001 ! ! D21 D(12,5,6,11) -0.2484 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.1332 -DE/DX = -0.0001 ! ! D23 D(5,6,7,10) 179.7776 -DE/DX = -0.0001 ! ! D24 D(11,6,7,8) -179.8673 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.2229 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) -0.098 -DE/DX = -0.0001 ! ! D27 D(6,7,8,9) 179.0687 -DE/DX = -0.0001 ! ! D28 D(10,7,8,2) -179.7449 -DE/DX = -0.0001 ! ! D29 D(10,7,8,9) -0.5782 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01620614 RMS(Int)= 0.00480527 Iteration 2 RMS(Cart)= 0.00018647 RMS(Int)= 0.00480311 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00480311 Iteration 1 RMS(Cart)= 0.00664345 RMS(Int)= 0.00196502 Iteration 2 RMS(Cart)= 0.00272020 RMS(Int)= 0.00218965 Iteration 3 RMS(Cart)= 0.00111312 RMS(Int)= 0.00239048 Iteration 4 RMS(Cart)= 0.00045541 RMS(Int)= 0.00248611 Iteration 5 RMS(Cart)= 0.00018631 RMS(Int)= 0.00252717 Iteration 6 RMS(Cart)= 0.00007621 RMS(Int)= 0.00254427 Iteration 7 RMS(Cart)= 0.00003118 RMS(Int)= 0.00255132 Iteration 8 RMS(Cart)= 0.00001275 RMS(Int)= 0.00255421 Iteration 9 RMS(Cart)= 0.00000522 RMS(Int)= 0.00255539 Iteration 10 RMS(Cart)= 0.00000213 RMS(Int)= 0.00255587 Iteration 11 RMS(Cart)= 0.00000087 RMS(Int)= 0.00255607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.154040 -0.660487 -0.394687 2 6 0 0.281561 0.158814 0.651586 3 8 0 1.639509 0.258082 0.851660 4 6 0 2.114502 -0.033260 2.161267 5 6 0 -1.516916 -0.775011 -0.665858 6 6 0 -2.452830 -0.094348 0.116618 7 6 0 -2.012965 0.707932 1.170933 8 6 0 -0.650306 0.838012 1.444400 9 1 0 -0.314456 1.473821 2.257800 10 1 0 -2.733090 1.242374 1.785272 11 1 0 -3.514633 -0.190157 -0.091876 12 1 0 -1.848466 -1.407759 -1.485122 13 1 0 0.588443 -1.188158 -0.985424 14 1 0 3.204755 -0.046860 2.092608 15 1 0 1.818573 0.730115 2.892957 16 1 0 1.756604 -1.013109 2.503645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398460 0.000000 3 O 2.369382 1.376193 0.000000 4 C 3.474564 2.382373 1.423224 0.000000 5 C 1.394303 2.417066 3.651461 4.661547 0.000000 6 C 2.422062 2.797709 4.172737 5.004482 1.396962 7 C 2.789147 2.415802 3.693896 4.308841 2.412257 8 C 2.423639 1.399371 2.435347 2.986164 2.793930 9 H 3.408327 2.159723 2.696893 2.860149 3.879553 10 H 3.876158 3.398156 4.578219 5.026705 3.399552 11 H 3.406831 3.884019 5.258932 6.065346 2.159255 12 H 2.149080 3.399513 4.516807 5.557923 1.086963 13 H 1.085674 2.142035 2.563441 3.682975 2.169183 14 H 4.224296 3.265564 2.020627 1.092497 5.516658 15 H 4.078429 2.777145 2.102801 1.098038 5.104513 16 H 3.489303 2.641833 2.087748 1.097915 4.562716 6 7 8 9 10 6 C 0.000000 7 C 1.395964 0.000000 8 C 2.425158 1.395903 0.000000 9 H 3.408292 2.157035 1.085664 0.000000 10 H 2.156334 1.087024 2.148881 2.475205 0.000000 11 H 1.086313 2.157836 3.409053 4.304757 2.487295 12 H 2.157748 3.399682 3.880873 4.966503 4.301307 13 H 3.414712 3.874579 3.397633 4.291837 4.961535 14 H 5.992917 5.351990 4.008075 3.837265 6.083961 15 H 5.160686 4.200779 2.864494 2.346559 4.712432 16 H 4.925582 4.352902 3.215877 3.245698 5.075492 11 12 13 14 15 11 H 0.000000 12 H 2.489940 0.000000 13 H 4.316210 2.497289 0.000000 14 H 7.067013 6.339340 4.197848 0.000000 15 H 6.180551 6.097972 4.498315 1.779255 0.000000 16 H 5.932952 5.390968 3.683591 1.788778 1.787242 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8928716 1.5488039 1.2307074 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8436536891 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.77D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000257 0.014113 0.001447 Rot= 0.999999 0.000536 -0.000069 -0.000864 Ang= 0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.767153068 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000142983 0.001863558 -0.001286136 2 6 -0.000514167 -0.003338231 0.002814392 3 8 0.000848857 -0.000608488 -0.001377108 4 6 -0.000361257 0.001581310 0.000415385 5 6 -0.000182430 -0.000001851 -0.000156274 6 6 0.000145592 -0.000128270 0.000009617 7 6 -0.000021174 0.000112856 0.000023116 8 6 0.000193420 0.000466659 -0.000417849 9 1 0.000213283 0.000071663 0.000013835 10 1 -0.000009709 -0.000012139 -0.000000081 11 1 0.000000890 0.000018272 -0.000011491 12 1 -0.000035014 0.000004619 -0.000000045 13 1 -0.000005845 0.000029403 -0.000015049 14 1 0.000030013 -0.000018021 0.000018527 15 1 -0.000180693 -0.000020579 -0.000003534 16 1 0.000021217 -0.000020762 -0.000027303 ------------------------------------------------------------------- Cartesian Forces: Max 0.003338231 RMS 0.000802293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002560774 RMS 0.000468331 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 66 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00326 0.01760 0.01882 0.02081 0.02168 Eigenvalues --- 0.02277 0.02440 0.02548 0.02776 0.02905 Eigenvalues --- 0.09827 0.10137 0.11998 0.12228 0.14196 Eigenvalues --- 0.14760 0.15701 0.15970 0.18929 0.19551 Eigenvalues --- 0.20554 0.20840 0.22227 0.24249 0.26549 Eigenvalues --- 0.32800 0.33421 0.33820 0.34599 0.35175 Eigenvalues --- 0.35188 0.35300 0.35430 0.35606 0.37868 Eigenvalues --- 0.40424 0.42273 0.46009 0.47965 0.49376 Eigenvalues --- 0.505601000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.64741087D-05 EMin= 3.26204950D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02387942 RMS(Int)= 0.00061803 Iteration 2 RMS(Cart)= 0.00064518 RMS(Int)= 0.00002584 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00002584 Iteration 1 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64271 0.00004 0.00000 -0.00087 -0.00086 2.64184 R2 2.63485 0.00013 0.00000 0.00079 0.00079 2.63564 R3 2.05163 -0.00001 0.00000 -0.00002 -0.00002 2.05161 R4 2.60063 0.00027 0.00000 0.00200 0.00200 2.60263 R5 2.64443 -0.00025 0.00000 -0.00004 -0.00003 2.64440 R6 2.68950 -0.00010 0.00000 0.00000 0.00000 2.68950 R7 2.06452 0.00003 0.00000 0.00004 0.00004 2.06456 R8 2.07499 0.00003 0.00000 -0.00034 -0.00034 2.07465 R9 2.07476 0.00000 0.00000 0.00039 0.00039 2.07515 R10 2.63988 -0.00006 0.00000 -0.00064 -0.00065 2.63923 R11 2.05406 0.00001 0.00000 -0.00001 -0.00001 2.05406 R12 2.63799 0.00007 0.00000 0.00069 0.00068 2.63867 R13 2.05283 0.00000 0.00000 0.00002 0.00002 2.05286 R14 2.63787 0.00000 0.00000 -0.00070 -0.00070 2.63718 R15 2.05418 0.00000 0.00000 -0.00002 -0.00002 2.05415 R16 2.05161 0.00012 0.00000 0.00026 0.00026 2.05187 A1 2.09219 0.00001 0.00000 -0.00022 -0.00020 2.09199 A2 2.07010 0.00000 0.00000 0.00054 0.00053 2.07063 A3 2.12085 -0.00001 0.00000 -0.00031 -0.00031 2.12054 A4 2.04697 0.00093 0.00000 0.00407 0.00396 2.05093 A5 2.09532 0.00004 0.00000 0.00048 0.00041 2.09572 A6 2.14089 -0.00098 0.00000 -0.00458 -0.00469 2.13621 A7 2.03569 -0.00107 0.00000 -0.00445 -0.00445 2.03124 A8 1.85228 0.00010 0.00000 0.00085 0.00084 1.85312 A9 1.96157 -0.00012 0.00000 0.00049 0.00049 1.96206 A10 1.93997 -0.00005 0.00000 -0.00042 -0.00042 1.93955 A11 1.89598 0.00011 0.00000 0.00097 0.00097 1.89695 A12 1.91113 -0.00002 0.00000 -0.00088 -0.00088 1.91024 A13 1.90160 -0.00002 0.00000 -0.00095 -0.00095 1.90065 A14 2.10123 -0.00011 0.00000 -0.00027 -0.00028 2.10095 A15 2.08581 0.00009 0.00000 0.00046 0.00046 2.08627 A16 2.09608 0.00002 0.00000 -0.00015 -0.00015 2.09593 A17 2.08514 0.00008 0.00000 0.00060 0.00059 2.08573 A18 2.09945 -0.00004 0.00000 -0.00022 -0.00021 2.09924 A19 2.09859 -0.00004 0.00000 -0.00038 -0.00037 2.09822 A20 2.10495 -0.00005 0.00000 -0.00071 -0.00071 2.10423 A21 2.09516 0.00001 0.00000 -0.00023 -0.00022 2.09493 A22 2.08307 0.00004 0.00000 0.00092 0.00092 2.08400 A23 2.08730 0.00004 0.00000 0.00035 0.00036 2.08766 A24 2.09753 -0.00021 0.00000 -0.00208 -0.00208 2.09545 A25 2.09825 0.00016 0.00000 0.00171 0.00170 2.09995 D1 -3.11481 0.00068 0.00000 0.01264 0.01271 -3.10210 D2 0.02579 -0.00060 0.00000 -0.01292 -0.01293 0.01286 D3 0.01683 0.00074 0.00000 0.01423 0.01428 0.03111 D4 -3.12576 -0.00054 0.00000 -0.01134 -0.01136 -3.13711 D5 -0.01977 0.00022 0.00000 0.00498 0.00499 -0.01479 D6 3.13380 0.00015 0.00000 0.00205 0.00204 3.13584 D7 3.13207 0.00016 0.00000 0.00334 0.00337 3.13544 D8 0.00245 0.00009 0.00000 0.00041 0.00042 0.00288 D9 -2.19912 -0.00256 0.00000 0.00000 0.00000 -2.19911 D10 0.94350 -0.00125 0.00000 0.02628 0.02627 0.96977 D11 -0.01689 0.00060 0.00000 0.01299 0.01299 -0.00390 D12 3.14054 0.00057 0.00000 0.01449 0.01447 -3.12817 D13 3.12366 -0.00075 0.00000 -0.01400 -0.01394 3.10972 D14 -0.00210 -0.00078 0.00000 -0.01250 -0.01245 -0.01455 D15 3.00039 0.00008 0.00000 0.04535 0.04535 3.04574 D16 -1.21269 0.00021 0.00000 0.04733 0.04733 -1.16537 D17 0.92386 0.00006 0.00000 0.04614 0.04614 0.96999 D18 0.00485 0.00015 0.00000 0.00284 0.00283 0.00768 D19 -3.13426 -0.00004 0.00000 -0.00084 -0.00084 -3.13510 D20 3.13439 0.00022 0.00000 0.00579 0.00580 3.14019 D21 -0.00471 0.00002 0.00000 0.00212 0.00212 -0.00259 D22 0.00411 -0.00014 0.00000 -0.00274 -0.00275 0.00136 D23 3.14074 -0.00023 0.00000 -0.00533 -0.00532 3.13541 D24 -3.13998 0.00005 0.00000 0.00094 0.00093 -3.13905 D25 -0.00335 -0.00003 0.00000 -0.00165 -0.00165 -0.00499 D26 0.00193 -0.00023 0.00000 -0.00516 -0.00515 -0.00322 D27 3.12767 -0.00020 0.00000 -0.00670 -0.00667 3.12100 D28 -3.13474 -0.00015 0.00000 -0.00259 -0.00259 -3.13732 D29 -0.00899 -0.00012 0.00000 -0.00412 -0.00411 -0.01310 Item Value Threshold Converged? Maximum Force 0.001066 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.098341 0.001800 NO RMS Displacement 0.023932 0.001200 NO Predicted change in Energy=-3.858831D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.156713 -0.667231 -0.390436 2 6 0 0.280422 0.148319 0.657517 3 8 0 1.639202 0.259198 0.853082 4 6 0 2.116129 -0.036843 2.160928 5 6 0 -1.520230 -0.777446 -0.662316 6 6 0 -2.453621 -0.091288 0.117757 7 6 0 -2.011600 0.715122 1.168493 8 6 0 -0.648886 0.840584 1.441962 9 1 0 -0.308511 1.483713 2.247878 10 1 0 -2.730290 1.257540 1.777476 11 1 0 -3.515616 -0.183047 -0.091649 12 1 0 -1.853873 -1.408824 -1.481784 13 1 0 0.584143 -1.196899 -0.981412 14 1 0 3.206360 0.005179 2.104086 15 1 0 1.774368 0.693073 2.906391 16 1 0 1.804958 -1.041151 2.477808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398003 0.000000 3 O 2.372746 1.377252 0.000000 4 C 3.474573 2.379989 1.423222 0.000000 5 C 1.394720 2.416888 3.654186 4.662865 0.000000 6 C 2.421932 2.797096 4.173098 5.006009 1.396620 7 C 2.789581 2.415725 3.692656 4.311441 2.412688 8 C 2.423514 1.399357 2.433133 2.988662 2.793787 9 H 3.407389 2.158557 2.690442 2.863308 3.879476 10 H 3.876581 3.398392 4.576423 5.030928 3.399705 11 H 3.406748 3.883421 5.259301 6.067292 2.158828 12 H 2.149733 3.399488 4.520561 5.559910 1.086960 13 H 1.085666 2.141949 2.568802 3.683343 2.169366 14 H 4.240877 3.267133 2.021266 1.092520 5.532281 15 H 4.055683 2.754281 2.102996 1.097858 5.074689 16 H 3.494967 2.655656 2.087611 1.098124 4.581135 6 7 8 9 10 6 C 0.000000 7 C 1.396326 0.000000 8 C 2.424659 1.395533 0.000000 9 H 3.408745 2.157850 1.085804 0.000000 10 H 2.156513 1.087011 2.149107 2.477387 0.000000 11 H 1.086325 2.157946 3.408507 4.305461 2.487097 12 H 2.157344 3.399999 3.880737 4.966416 4.301206 13 H 3.414464 3.875022 3.397711 4.290784 4.961975 14 H 5.999183 5.348500 3.999904 3.815895 6.076092 15 H 5.125192 4.165852 2.835220 2.323173 4.678142 16 H 4.960602 4.400558 3.261173 3.300690 5.132535 11 12 13 14 15 11 H 0.000000 12 H 2.489256 0.000000 13 H 4.315970 2.497840 0.000000 14 H 7.074011 6.361118 4.223898 0.000000 15 H 6.143269 6.069446 4.483708 1.779745 0.000000 16 H 5.970507 5.403757 3.671628 1.788408 1.786659 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8963910 1.5476967 1.2303297 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8203055557 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.76D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000773 -0.004896 0.002059 Rot= 0.999999 0.000994 -0.000003 0.000738 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.767193175 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002188 0.001035300 -0.000822502 2 6 -0.000161427 -0.001086432 0.001377434 3 8 0.000224686 -0.001202737 -0.000931048 4 6 -0.000057437 0.001137000 0.000439312 5 6 0.000000099 0.000005198 -0.000048112 6 6 0.000006448 0.000022715 0.000082348 7 6 -0.000098998 -0.000031904 -0.000056194 8 6 0.000145077 0.000064907 -0.000013440 9 1 -0.000026361 -0.000027376 0.000037854 10 1 0.000014720 0.000008770 0.000010404 11 1 -0.000003161 0.000013562 -0.000007383 12 1 0.000021712 -0.000014674 0.000014476 13 1 0.000015045 0.000007156 -0.000019664 14 1 -0.000012116 0.000010470 -0.000027796 15 1 -0.000063103 0.000041226 -0.000020664 16 1 -0.000007372 0.000016819 -0.000015025 ------------------------------------------------------------------- Cartesian Forces: Max 0.001377434 RMS 0.000427369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001859309 RMS 0.000290660 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 66 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.01D-05 DEPred=-3.86D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 9.38D-02 DXNew= 6.1328D-01 2.8150D-01 Trust test= 1.04D+00 RLast= 9.38D-02 DXMaxT set to 3.65D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00322 0.01761 0.01903 0.02075 0.02168 Eigenvalues --- 0.02274 0.02426 0.02524 0.02775 0.02891 Eigenvalues --- 0.09824 0.10137 0.12003 0.12234 0.14237 Eigenvalues --- 0.14743 0.15698 0.15970 0.18921 0.19542 Eigenvalues --- 0.20545 0.20855 0.22209 0.24249 0.26270 Eigenvalues --- 0.32620 0.33427 0.33819 0.34599 0.35175 Eigenvalues --- 0.35188 0.35300 0.35429 0.35585 0.37891 Eigenvalues --- 0.40428 0.42267 0.46005 0.47993 0.49360 Eigenvalues --- 0.505481000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.61252891D-07 EMin= 3.21803274D-03 Quartic linear search produced a step of 0.05365. Iteration 1 RMS(Cart)= 0.00170176 RMS(Int)= 0.00000341 Iteration 2 RMS(Cart)= 0.00000319 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000147 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64184 0.00001 -0.00005 0.00003 -0.00002 2.64183 R2 2.63564 0.00000 0.00004 -0.00002 0.00002 2.63566 R3 2.05161 0.00002 0.00000 0.00005 0.00004 2.05166 R4 2.60263 0.00000 0.00011 -0.00002 0.00009 2.60272 R5 2.64440 -0.00002 0.00000 -0.00003 -0.00003 2.64437 R6 2.68950 0.00005 0.00000 0.00023 0.00023 2.68973 R7 2.06456 -0.00001 0.00000 -0.00005 -0.00005 2.06451 R8 2.07465 0.00003 -0.00002 0.00009 0.00007 2.07472 R9 2.07515 -0.00002 0.00002 -0.00007 -0.00004 2.07511 R10 2.63923 0.00005 -0.00003 0.00012 0.00009 2.63932 R11 2.05406 -0.00001 0.00000 -0.00003 -0.00003 2.05403 R12 2.63867 -0.00005 0.00004 -0.00014 -0.00010 2.63857 R13 2.05286 0.00000 0.00000 0.00001 0.00001 2.05287 R14 2.63718 0.00006 -0.00004 0.00017 0.00013 2.63731 R15 2.05415 0.00000 0.00000 0.00000 0.00000 2.05415 R16 2.05187 0.00000 0.00001 -0.00002 -0.00001 2.05187 A1 2.09199 0.00000 -0.00001 -0.00004 -0.00005 2.09193 A2 2.07063 0.00000 0.00003 0.00000 0.00003 2.07066 A3 2.12054 0.00000 -0.00002 0.00004 0.00002 2.12056 A4 2.05093 0.00009 0.00021 0.00016 0.00037 2.05130 A5 2.09572 0.00001 0.00002 0.00005 0.00007 2.09580 A6 2.13621 -0.00011 -0.00025 -0.00021 -0.00047 2.13574 A7 2.03124 -0.00008 -0.00024 -0.00005 -0.00029 2.03095 A8 1.85312 -0.00001 0.00005 -0.00013 -0.00008 1.85304 A9 1.96206 -0.00010 0.00003 -0.00054 -0.00051 1.96155 A10 1.93955 0.00000 -0.00002 -0.00007 -0.00009 1.93946 A11 1.89695 0.00005 0.00005 0.00028 0.00033 1.89728 A12 1.91024 0.00003 -0.00005 0.00034 0.00029 1.91053 A13 1.90065 0.00003 -0.00005 0.00014 0.00009 1.90073 A14 2.10095 0.00000 -0.00001 0.00002 0.00000 2.10095 A15 2.08627 -0.00002 0.00002 -0.00016 -0.00013 2.08614 A16 2.09593 0.00002 -0.00001 0.00014 0.00013 2.09606 A17 2.08573 0.00000 0.00003 0.00001 0.00004 2.08577 A18 2.09924 0.00000 -0.00001 -0.00001 -0.00002 2.09922 A19 2.09822 -0.00001 -0.00002 0.00000 -0.00002 2.09820 A20 2.10423 0.00000 -0.00004 0.00000 -0.00004 2.10420 A21 2.09493 0.00002 -0.00001 0.00017 0.00016 2.09509 A22 2.08400 -0.00002 0.00005 -0.00018 -0.00013 2.08387 A23 2.08766 0.00000 0.00002 -0.00004 -0.00002 2.08764 A24 2.09545 0.00003 -0.00011 0.00032 0.00021 2.09566 A25 2.09995 -0.00003 0.00009 -0.00027 -0.00018 2.09977 D1 -3.10210 0.00031 0.00068 0.00032 0.00101 -3.10109 D2 0.01286 -0.00027 -0.00069 0.00045 -0.00025 0.01262 D3 0.03111 0.00034 0.00077 -0.00013 0.00064 0.03175 D4 -3.13711 -0.00024 -0.00061 0.00000 -0.00061 -3.13773 D5 -0.01479 0.00011 0.00027 -0.00008 0.00019 -0.01460 D6 3.13584 0.00008 0.00011 0.00022 0.00033 3.13617 D7 3.13544 0.00008 0.00018 0.00038 0.00056 3.13600 D8 0.00288 0.00005 0.00002 0.00069 0.00071 0.00359 D9 -2.19911 -0.00186 0.00000 0.00000 0.00000 -2.19911 D10 0.96977 -0.00127 0.00141 -0.00013 0.00127 0.97104 D11 -0.00390 0.00027 0.00070 -0.00057 0.00013 -0.00378 D12 -3.12817 0.00022 0.00078 -0.00123 -0.00045 -3.12862 D13 3.10972 -0.00034 -0.00075 -0.00043 -0.00117 3.10854 D14 -0.01455 -0.00038 -0.00067 -0.00109 -0.00175 -0.01630 D15 3.04574 0.00002 0.00243 0.00099 0.00342 3.04917 D16 -1.16537 0.00002 0.00254 0.00096 0.00349 -1.16187 D17 0.96999 -0.00001 0.00247 0.00070 0.00318 0.97317 D18 0.00768 0.00006 0.00015 -0.00016 0.00000 0.00768 D19 -3.13510 -0.00002 -0.00005 -0.00040 -0.00044 -3.13554 D20 3.14019 0.00008 0.00031 -0.00047 -0.00015 3.14004 D21 -0.00259 0.00000 0.00011 -0.00071 -0.00059 -0.00318 D22 0.00136 -0.00006 -0.00015 0.00003 -0.00012 0.00124 D23 3.13541 -0.00009 -0.00029 0.00016 -0.00013 3.13529 D24 -3.13905 0.00002 0.00005 0.00027 0.00032 -3.13872 D25 -0.00499 -0.00001 -0.00009 0.00040 0.00031 -0.00468 D26 -0.00322 -0.00011 -0.00028 0.00033 0.00006 -0.00317 D27 3.12100 -0.00006 -0.00036 0.00099 0.00064 3.12164 D28 -3.13732 -0.00007 -0.00014 0.00020 0.00006 -3.13726 D29 -0.01310 -0.00002 -0.00022 0.00087 0.00065 -0.01246 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.007545 0.001800 NO RMS Displacement 0.001702 0.001200 NO Predicted change in Energy=-2.861435D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.156938 -0.667948 -0.390180 2 6 0 0.280418 0.147523 0.657729 3 8 0 1.639219 0.259186 0.853028 4 6 0 2.116268 -0.036956 2.160940 5 6 0 -1.520500 -0.777627 -0.662106 6 6 0 -2.453661 -0.090824 0.117758 7 6 0 -2.011407 0.715647 1.168278 8 6 0 -0.648593 0.840471 1.441898 9 1 0 -0.308198 1.483246 2.248083 10 1 0 -2.729782 1.258690 1.777076 11 1 0 -3.515664 -0.181852 -0.091957 12 1 0 -1.854248 -1.409208 -1.481355 13 1 0 0.583780 -1.197699 -0.981300 14 1 0 3.206347 0.009172 2.104914 15 1 0 1.770906 0.690918 2.906792 16 1 0 1.808295 -1.042739 2.476185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397994 0.000000 3 O 2.373041 1.377299 0.000000 4 C 3.474742 2.379921 1.423345 0.000000 5 C 1.394731 2.416851 3.654372 4.663074 0.000000 6 C 2.421985 2.797063 4.173104 5.006171 1.396667 7 C 2.789656 2.415758 3.692535 4.311553 2.412709 8 C 2.423543 1.399342 2.432848 2.988538 2.793795 9 H 3.407484 2.158668 2.690155 2.862978 3.879487 10 H 3.876655 3.398371 4.576138 5.030929 3.399788 11 H 3.406797 3.883394 5.259309 6.067553 2.158865 12 H 2.149649 3.399396 4.520752 5.560071 1.086946 13 H 1.085689 2.141978 2.569285 3.683683 2.169409 14 H 4.242131 3.267193 2.021291 1.092492 5.533402 15 H 4.053779 2.752293 2.102780 1.097894 5.072180 16 H 3.495520 2.656674 2.087638 1.098101 4.582579 6 7 8 9 10 6 C 0.000000 7 C 1.396272 0.000000 8 C 2.424649 1.395604 0.000000 9 H 3.408664 2.157802 1.085801 0.000000 10 H 2.156563 1.087011 2.149092 2.477164 0.000000 11 H 1.086332 2.157889 3.408511 4.305366 2.487178 12 H 2.157452 3.400039 3.880730 4.966414 4.301350 13 H 3.414549 3.875122 3.397759 4.290921 4.962073 14 H 5.999540 5.348024 3.998902 3.813846 6.075064 15 H 5.122186 4.162804 2.832359 2.320421 4.674913 16 H 4.963123 4.403711 3.263821 3.303358 5.136095 11 12 13 14 15 11 H 0.000000 12 H 2.489403 0.000000 13 H 4.316052 2.497753 0.000000 14 H 7.074473 6.362606 4.226005 0.000000 15 H 6.140199 6.066969 4.482567 1.779966 0.000000 16 H 5.973359 5.404688 3.671192 1.788549 1.786725 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8965870 1.5476564 1.2302946 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8177580641 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.76D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000005 -0.000431 0.000063 Rot= 1.000000 0.000078 -0.000004 0.000063 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.767193482 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023962 0.001030785 -0.000814656 2 6 -0.000124829 -0.000945632 0.001355092 3 8 0.000227163 -0.001294399 -0.000893466 4 6 -0.000131121 0.001218803 0.000366380 5 6 0.000002766 0.000002229 -0.000006336 6 6 -0.000000806 0.000003895 0.000011464 7 6 -0.000013012 -0.000016554 -0.000004771 8 6 0.000023105 0.000004267 -0.000003200 9 1 -0.000010534 -0.000004736 0.000006467 10 1 0.000002270 0.000000293 0.000002985 11 1 -0.000000404 -0.000001123 -0.000000436 12 1 0.000004054 -0.000002670 0.000001532 13 1 0.000002454 0.000003870 -0.000003710 14 1 -0.000003998 0.000001414 -0.000007435 15 1 -0.000004198 -0.000003896 -0.000007172 16 1 0.000003128 0.000003454 -0.000002739 ------------------------------------------------------------------- Cartesian Forces: Max 0.001355092 RMS 0.000424185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001817606 RMS 0.000282664 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 66 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.08D-07 DEPred=-2.86D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 6.78D-03 DXMaxT set to 3.65D-01 ITU= 0 1 0 Eigenvalues --- 0.00314 0.01760 0.01846 0.02061 0.02172 Eigenvalues --- 0.02272 0.02433 0.02544 0.02778 0.02908 Eigenvalues --- 0.09823 0.10154 0.11962 0.12229 0.13744 Eigenvalues --- 0.14727 0.15686 0.15970 0.18716 0.19582 Eigenvalues --- 0.20713 0.20846 0.22252 0.24242 0.26449 Eigenvalues --- 0.32625 0.33361 0.33854 0.34576 0.35175 Eigenvalues --- 0.35188 0.35300 0.35431 0.35593 0.37886 Eigenvalues --- 0.40488 0.42268 0.46078 0.47979 0.49393 Eigenvalues --- 0.506431000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.80481085D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08220 -0.08220 Iteration 1 RMS(Cart)= 0.00015770 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64183 0.00001 0.00000 0.00001 0.00001 2.64184 R2 2.63566 -0.00001 0.00000 -0.00002 -0.00002 2.63564 R3 2.05166 0.00000 0.00000 0.00000 0.00001 2.05166 R4 2.60272 0.00000 0.00001 0.00000 0.00001 2.60273 R5 2.64437 0.00000 0.00000 -0.00002 -0.00002 2.64435 R6 2.68973 0.00003 0.00002 0.00007 0.00009 2.68982 R7 2.06451 0.00000 0.00000 -0.00001 -0.00002 2.06449 R8 2.07472 -0.00001 0.00001 -0.00003 -0.00002 2.07470 R9 2.07511 0.00000 0.00000 -0.00001 -0.00001 2.07510 R10 2.63932 0.00000 0.00001 0.00000 0.00001 2.63933 R11 2.05403 0.00000 0.00000 0.00000 0.00000 2.05403 R12 2.63857 -0.00001 -0.00001 -0.00001 -0.00002 2.63855 R13 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 R14 2.63731 0.00001 0.00001 0.00002 0.00003 2.63734 R15 2.05415 0.00000 0.00000 0.00000 0.00000 2.05415 R16 2.05187 0.00000 0.00000 0.00000 0.00000 2.05186 A1 2.09193 0.00001 0.00000 0.00003 0.00002 2.09196 A2 2.07066 -0.00001 0.00000 -0.00003 -0.00003 2.07063 A3 2.12056 -0.00001 0.00000 0.00000 0.00000 2.12056 A4 2.05130 0.00000 0.00003 -0.00005 -0.00002 2.05128 A5 2.09580 -0.00002 0.00001 -0.00001 -0.00001 2.09579 A6 2.13574 0.00001 -0.00004 0.00006 0.00002 2.13576 A7 2.03095 0.00000 -0.00002 0.00000 -0.00002 2.03093 A8 1.85304 -0.00001 -0.00001 -0.00004 -0.00004 1.85300 A9 1.96155 -0.00001 -0.00004 -0.00001 -0.00005 1.96150 A10 1.93946 0.00000 -0.00001 0.00000 -0.00001 1.93945 A11 1.89728 0.00001 0.00003 0.00004 0.00007 1.89735 A12 1.91053 0.00000 0.00002 0.00000 0.00002 1.91055 A13 1.90073 0.00000 0.00001 0.00000 0.00001 1.90074 A14 2.10095 0.00000 0.00000 -0.00001 -0.00001 2.10094 A15 2.08614 0.00000 -0.00001 -0.00001 -0.00002 2.08612 A16 2.09606 0.00000 0.00001 0.00002 0.00003 2.09609 A17 2.08577 -0.00001 0.00000 -0.00001 -0.00001 2.08576 A18 2.09922 0.00000 0.00000 0.00000 0.00000 2.09922 A19 2.09820 0.00000 0.00000 0.00001 0.00001 2.09821 A20 2.10420 0.00000 0.00000 0.00003 0.00002 2.10422 A21 2.09509 0.00000 0.00001 0.00001 0.00003 2.09512 A22 2.08387 -0.00001 -0.00001 -0.00004 -0.00005 2.08382 A23 2.08764 0.00001 0.00000 -0.00002 -0.00002 2.08762 A24 2.09566 0.00001 0.00002 0.00008 0.00010 2.09575 A25 2.09977 -0.00001 -0.00001 -0.00006 -0.00008 2.09969 D1 -3.10109 0.00028 0.00008 -0.00004 0.00005 -3.10105 D2 0.01262 -0.00026 -0.00002 0.00002 0.00000 0.01262 D3 0.03175 0.00032 0.00005 -0.00002 0.00003 0.03178 D4 -3.13773 -0.00022 -0.00005 0.00004 -0.00002 -3.13774 D5 -0.01460 0.00010 0.00002 0.00000 0.00002 -0.01459 D6 3.13617 0.00007 0.00003 0.00005 0.00008 3.13626 D7 3.13600 0.00006 0.00005 -0.00001 0.00003 3.13603 D8 0.00359 0.00003 0.00006 0.00004 0.00010 0.00369 D9 -2.19911 -0.00182 0.00000 0.00000 0.00000 -2.19911 D10 0.97104 -0.00126 0.00010 -0.00006 0.00005 0.97109 D11 -0.00378 0.00026 0.00001 -0.00001 0.00000 -0.00378 D12 -3.12862 0.00023 -0.00004 -0.00006 -0.00010 -3.12872 D13 3.10854 -0.00031 -0.00010 0.00004 -0.00005 3.10849 D14 -0.01630 -0.00034 -0.00014 -0.00001 -0.00015 -0.01645 D15 3.04917 0.00000 0.00028 0.00008 0.00036 3.04953 D16 -1.16187 0.00000 0.00029 0.00010 0.00038 -1.16149 D17 0.97317 0.00000 0.00026 0.00010 0.00036 0.97353 D18 0.00768 0.00005 0.00000 -0.00003 -0.00003 0.00765 D19 -3.13554 -0.00002 -0.00004 -0.00003 -0.00007 -3.13561 D20 3.14004 0.00008 -0.00001 -0.00008 -0.00009 3.13994 D21 -0.00318 0.00001 -0.00005 -0.00009 -0.00014 -0.00332 D22 0.00124 -0.00005 -0.00001 0.00003 0.00002 0.00127 D23 3.13529 -0.00009 -0.00001 -0.00005 -0.00006 3.13523 D24 -3.13872 0.00002 0.00003 0.00004 0.00007 -3.13866 D25 -0.00468 -0.00002 0.00003 -0.00004 -0.00001 -0.00469 D26 -0.00317 -0.00011 0.00000 -0.00001 -0.00001 -0.00318 D27 3.12164 -0.00007 0.00005 0.00004 0.00009 3.12173 D28 -3.13726 -0.00007 0.00001 0.00007 0.00007 -3.13719 D29 -0.01246 -0.00003 0.00005 0.00012 0.00017 -0.01228 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000660 0.001800 YES RMS Displacement 0.000158 0.001200 YES Predicted change in Energy=-7.562405D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.398 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3947 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0857 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3773 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3993 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4233 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0925 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0979 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0981 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3967 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0869 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3963 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0863 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3956 -DE/DX = 0.0 ! ! R15 R(7,10) 1.087 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0858 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.859 -DE/DX = 0.0 ! ! A2 A(2,1,13) 118.6399 -DE/DX = 0.0 ! ! A3 A(5,1,13) 121.4991 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.5307 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.0803 -DE/DX = 0.0 ! ! A6 A(3,2,8) 122.3688 -DE/DX = 0.0 ! ! A7 A(2,3,4) 116.3651 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.1714 -DE/DX = 0.0 ! ! A9 A(3,4,15) 112.3884 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.1229 -DE/DX = 0.0 ! ! A11 A(14,4,15) 108.7064 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.4653 -DE/DX = 0.0 ! ! A13 A(15,4,16) 108.9041 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.3758 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.5269 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0952 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.5057 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.2764 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.2179 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.5617 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.04 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.3969 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.6127 -DE/DX = 0.0 ! ! A24 A(2,8,9) 120.0723 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.308 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -177.6796 -DE/DX = 0.0003 ! ! D2 D(5,1,2,8) 0.7229 -DE/DX = -0.0003 ! ! D3 D(13,1,2,3) 1.8189 -DE/DX = 0.0003 ! ! D4 D(13,1,2,8) -179.7786 -DE/DX = -0.0002 ! ! D5 D(2,1,5,6) -0.8365 -DE/DX = 0.0001 ! ! D6 D(2,1,5,12) 179.6895 -DE/DX = 0.0001 ! ! D7 D(13,1,5,6) 179.6797 -DE/DX = 0.0001 ! ! D8 D(13,1,5,12) 0.2058 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -126.0 -DE/DX = -0.0018 ! ! D10 D(8,2,3,4) 55.6367 -DE/DX = -0.0013 ! ! D11 D(1,2,8,7) -0.2164 -DE/DX = 0.0003 ! ! D12 D(1,2,8,9) -179.2569 -DE/DX = 0.0002 ! ! D13 D(3,2,8,7) 178.1063 -DE/DX = -0.0003 ! ! D14 D(3,2,8,9) -0.9342 -DE/DX = -0.0003 ! ! D15 D(2,3,4,14) 174.7045 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -66.5703 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 55.7585 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) 0.4398 -DE/DX = 0.0001 ! ! D19 D(1,5,6,11) -179.6534 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.9108 -DE/DX = 0.0001 ! ! D21 D(12,5,6,11) -0.1825 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.0712 -DE/DX = -0.0001 ! ! D23 D(5,6,7,10) 179.6388 -DE/DX = -0.0001 ! ! D24 D(11,6,7,8) -179.8356 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.2681 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) -0.1815 -DE/DX = -0.0001 ! ! D27 D(6,7,8,9) 178.8567 -DE/DX = -0.0001 ! ! D28 D(10,7,8,2) -179.7518 -DE/DX = -0.0001 ! ! D29 D(10,7,8,9) -0.7136 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01625549 RMS(Int)= 0.00480581 Iteration 2 RMS(Cart)= 0.00018410 RMS(Int)= 0.00480366 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00480366 Iteration 1 RMS(Cart)= 0.00666434 RMS(Int)= 0.00196570 Iteration 2 RMS(Cart)= 0.00272925 RMS(Int)= 0.00219043 Iteration 3 RMS(Cart)= 0.00111708 RMS(Int)= 0.00239140 Iteration 4 RMS(Cart)= 0.00045714 RMS(Int)= 0.00248712 Iteration 5 RMS(Cart)= 0.00018706 RMS(Int)= 0.00252823 Iteration 6 RMS(Cart)= 0.00007654 RMS(Int)= 0.00254536 Iteration 7 RMS(Cart)= 0.00003132 RMS(Int)= 0.00255242 Iteration 8 RMS(Cart)= 0.00001282 RMS(Int)= 0.00255531 Iteration 9 RMS(Cart)= 0.00000524 RMS(Int)= 0.00255650 Iteration 10 RMS(Cart)= 0.00000215 RMS(Int)= 0.00255698 Iteration 11 RMS(Cart)= 0.00000088 RMS(Int)= 0.00255718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.150756 -0.660512 -0.378306 2 6 0 0.279566 0.175906 0.655888 3 8 0 1.637057 0.292117 0.857602 4 6 0 2.115558 -0.054215 2.152717 5 6 0 -1.513299 -0.785121 -0.648921 6 6 0 -2.452283 -0.095567 0.121573 7 6 0 -2.017082 0.726852 1.162683 8 6 0 -0.655409 0.866556 1.434875 9 1 0 -0.320717 1.519664 2.235126 10 1 0 -2.740182 1.269914 1.765847 11 1 0 -3.513475 -0.198537 -0.086747 12 1 0 -1.841691 -1.431263 -1.458941 13 1 0 0.594451 -1.193521 -0.960804 14 1 0 3.205184 0.004902 2.100263 15 1 0 1.762187 0.638233 2.928051 16 1 0 1.817132 -1.075408 2.424874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397974 0.000000 3 O 2.373025 1.377307 0.000000 4 C 3.451066 2.379983 1.423458 0.000000 5 C 1.394734 2.416705 3.654421 4.642413 0.000000 6 C 2.421996 2.796818 4.173097 4.999242 1.396724 7 C 2.789731 2.415570 3.692533 4.320758 2.412835 8 C 2.423682 1.399285 2.432822 3.006888 2.793961 9 H 3.407651 2.158708 2.690227 2.901607 3.879693 10 H 3.876734 3.398197 4.576157 5.047890 3.399929 11 H 3.406802 3.883153 5.259326 6.059871 2.158894 12 H 2.149671 3.399297 4.520851 5.531740 1.086955 13 H 1.085696 2.142002 2.569192 3.647711 2.169486 14 H 4.224739 3.267217 2.021317 1.092489 5.517811 15 H 4.034612 2.752206 2.102906 1.097952 5.054649 16 H 3.450006 2.656917 2.087796 1.098163 4.541393 6 7 8 9 10 6 C 0.000000 7 C 1.396311 0.000000 8 C 2.424705 1.395621 0.000000 9 H 3.408761 2.157855 1.085805 0.000000 10 H 2.156632 1.087012 2.149073 2.477177 0.000000 11 H 1.086337 2.157919 3.408562 4.305463 2.487255 12 H 2.157528 3.400167 3.880902 4.966634 4.301500 13 H 3.414620 3.875195 3.397844 4.291022 4.962148 14 H 5.994351 5.354655 4.011156 3.839880 6.087649 15 H 5.116302 4.172200 2.850698 2.365493 4.692661 16 H 4.949059 4.420686 3.296177 3.367611 5.167587 11 12 13 14 15 11 H 0.000000 12 H 2.489456 0.000000 13 H 4.316135 2.497889 0.000000 14 H 7.068577 6.340462 4.197890 0.000000 15 H 6.133661 6.042884 4.454450 1.780051 0.000000 16 H 5.957559 5.347676 3.601627 1.788612 1.786833 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8797282 1.5476475 1.2340918 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8267106405 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.77D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000303 0.013859 0.002121 Rot= 1.000000 0.000548 -0.000021 -0.000827 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766989856 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000209729 0.001502877 -0.001060136 2 6 -0.000376393 -0.003004693 0.002464835 3 8 0.000751051 -0.000115742 -0.001162664 4 6 -0.000313595 0.001143548 0.000348768 5 6 -0.000155610 -0.000022850 -0.000144313 6 6 0.000144442 -0.000107032 0.000035221 7 6 -0.000052896 0.000088048 -0.000018187 8 6 0.000219970 0.000458089 -0.000411465 9 1 0.000222732 0.000048033 0.000019641 10 1 -0.000010196 -0.000014196 -0.000001738 11 1 0.000002256 0.000017219 -0.000015356 12 1 -0.000032238 0.000003272 -0.000000738 13 1 -0.000004211 0.000033620 -0.000024276 14 1 0.000027488 -0.000024885 0.000009693 15 1 -0.000219756 0.000009231 -0.000024285 16 1 0.000006683 -0.000014539 -0.000015001 ------------------------------------------------------------------- Cartesian Forces: Max 0.003004693 RMS 0.000688493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002012122 RMS 0.000402639 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 67 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00314 0.01760 0.01846 0.02061 0.02172 Eigenvalues --- 0.02272 0.02432 0.02544 0.02778 0.02908 Eigenvalues --- 0.09823 0.10154 0.11962 0.12228 0.13742 Eigenvalues --- 0.14727 0.15686 0.15970 0.18715 0.19583 Eigenvalues --- 0.20711 0.20836 0.22252 0.24246 0.26456 Eigenvalues --- 0.32624 0.33361 0.33854 0.34576 0.35175 Eigenvalues --- 0.35188 0.35300 0.35431 0.35593 0.37886 Eigenvalues --- 0.40486 0.42268 0.46075 0.47980 0.49394 Eigenvalues --- 0.506431000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.99759276D-05 EMin= 3.14424526D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02249946 RMS(Int)= 0.00054957 Iteration 2 RMS(Cart)= 0.00057424 RMS(Int)= 0.00002440 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00002440 Iteration 1 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64179 0.00008 0.00000 -0.00065 -0.00064 2.64115 R2 2.63566 0.00011 0.00000 0.00057 0.00057 2.63624 R3 2.05167 -0.00001 0.00000 0.00006 0.00006 2.05173 R4 2.60273 0.00021 0.00000 0.00187 0.00187 2.60460 R5 2.64426 -0.00027 0.00000 -0.00025 -0.00024 2.64402 R6 2.68995 -0.00014 0.00000 0.00078 0.00078 2.69073 R7 2.06450 0.00003 0.00000 -0.00011 -0.00011 2.06439 R8 2.07483 0.00006 0.00000 -0.00037 -0.00037 2.07446 R9 2.07523 0.00001 0.00000 0.00022 0.00022 2.07545 R10 2.63943 -0.00006 0.00000 -0.00045 -0.00046 2.63896 R11 2.05405 0.00001 0.00000 -0.00004 -0.00004 2.05401 R12 2.63865 0.00004 0.00000 0.00032 0.00031 2.63895 R13 2.05288 0.00000 0.00000 0.00004 0.00004 2.05292 R14 2.63734 0.00002 0.00000 -0.00029 -0.00029 2.63706 R15 2.05416 0.00000 0.00000 -0.00002 -0.00002 2.05413 R16 2.05187 0.00011 0.00000 0.00021 0.00021 2.05208 A1 2.09175 0.00001 0.00000 0.00001 0.00002 2.09177 A2 2.07072 0.00000 0.00000 0.00034 0.00033 2.07105 A3 2.12068 -0.00001 0.00000 -0.00034 -0.00035 2.12033 A4 2.05129 0.00097 0.00000 0.00418 0.00408 2.05537 A5 2.09609 0.00003 0.00000 0.00027 0.00020 2.09629 A6 2.13576 -0.00101 0.00000 -0.00466 -0.00476 2.13100 A7 2.03090 -0.00114 0.00000 -0.00485 -0.00485 2.02604 A8 1.85295 0.00011 0.00000 0.00056 0.00056 1.85351 A9 1.96152 -0.00021 0.00000 -0.00076 -0.00076 1.96076 A10 1.93948 -0.00003 0.00000 -0.00039 -0.00039 1.93909 A11 1.89735 0.00014 0.00000 0.00183 0.00183 1.89917 A12 1.91055 -0.00001 0.00000 -0.00039 -0.00039 1.91016 A13 1.90075 0.00000 0.00000 -0.00075 -0.00075 1.90000 A14 2.10089 -0.00011 0.00000 -0.00034 -0.00034 2.10055 A15 2.08616 0.00009 0.00000 0.00021 0.00021 2.08637 A16 2.09609 0.00002 0.00000 0.00015 0.00015 2.09624 A17 2.08583 0.00007 0.00000 0.00049 0.00048 2.08631 A18 2.09918 -0.00004 0.00000 -0.00025 -0.00025 2.09893 A19 2.09818 -0.00004 0.00000 -0.00024 -0.00023 2.09795 A20 2.10421 -0.00005 0.00000 -0.00051 -0.00052 2.10369 A21 2.09515 0.00001 0.00000 0.00010 0.00010 2.09525 A22 2.08381 0.00004 0.00000 0.00039 0.00039 2.08421 A23 2.08742 0.00004 0.00000 0.00026 0.00028 2.08769 A24 2.09580 -0.00022 0.00000 -0.00133 -0.00134 2.09447 A25 2.09983 0.00018 0.00000 0.00107 0.00106 2.10089 D1 -3.11085 0.00058 0.00000 0.01248 0.01254 -3.09832 D2 0.02167 -0.00051 0.00000 -0.01225 -0.01225 0.00941 D3 0.02066 0.00063 0.00000 0.01346 0.01351 0.03417 D4 -3.13001 -0.00046 0.00000 -0.01127 -0.01128 -3.14129 D5 -0.01813 0.00019 0.00000 0.00499 0.00500 -0.01312 D6 3.13381 0.00013 0.00000 0.00270 0.00270 3.13651 D7 3.13384 0.00014 0.00000 0.00398 0.00400 3.13784 D8 0.00260 0.00008 0.00000 0.00169 0.00170 0.00429 D9 -2.13628 -0.00201 0.00000 0.00000 0.00000 -2.13628 D10 1.01460 -0.00090 0.00000 0.02530 0.02529 1.03989 D11 -0.01288 0.00051 0.00000 0.01211 0.01211 -0.00077 D12 -3.13670 0.00047 0.00000 0.01198 0.01197 -3.12473 D13 3.11919 -0.00063 0.00000 -0.01380 -0.01374 3.10545 D14 -0.00463 -0.00066 0.00000 -0.01393 -0.01388 -0.01851 D15 3.04952 0.00007 0.00000 0.04258 0.04258 3.09211 D16 -1.16151 0.00020 0.00000 0.04473 0.04473 -1.11678 D17 0.97354 0.00003 0.00000 0.04293 0.04293 1.01647 D18 0.00579 0.00013 0.00000 0.00234 0.00234 0.00812 D19 -3.13506 -0.00004 0.00000 -0.00168 -0.00169 -3.13675 D20 3.13697 0.00019 0.00000 0.00465 0.00465 -3.14156 D21 -0.00387 0.00002 0.00000 0.00062 0.00062 -0.00325 D22 0.00306 -0.00013 0.00000 -0.00246 -0.00246 0.00059 D23 3.13828 -0.00019 0.00000 -0.00534 -0.00533 3.13295 D24 -3.13928 0.00004 0.00000 0.00157 0.00156 -3.13772 D25 -0.00406 -0.00002 0.00000 -0.00131 -0.00130 -0.00536 D26 0.00050 -0.00019 0.00000 -0.00475 -0.00474 -0.00424 D27 3.12427 -0.00016 0.00000 -0.00465 -0.00463 3.11965 D28 -3.13477 -0.00013 0.00000 -0.00189 -0.00189 -3.13666 D29 -0.01099 -0.00009 0.00000 -0.00179 -0.00178 -0.01277 Item Value Threshold Converged? Maximum Force 0.001145 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.091220 0.001800 NO RMS Displacement 0.022544 0.001200 NO Predicted change in Energy=-3.526793D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.153507 -0.666952 -0.374048 2 6 0 0.278588 0.165936 0.661797 3 8 0 1.636734 0.293739 0.858799 4 6 0 2.117508 -0.057414 2.152228 5 6 0 -1.516590 -0.787581 -0.645310 6 6 0 -2.453167 -0.092597 0.122791 7 6 0 -2.015783 0.733468 1.160313 8 6 0 -0.653854 0.868716 1.432700 9 1 0 -0.315540 1.527497 2.226907 10 1 0 -2.737127 1.284538 1.758271 11 1 0 -3.514528 -0.191155 -0.086900 12 1 0 -1.846767 -1.433043 -1.455117 13 1 0 0.590193 -1.201452 -0.957160 14 1 0 3.203653 0.053173 2.114004 15 1 0 1.722083 0.600286 2.937173 16 1 0 1.864345 -1.097159 2.399332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397635 0.000000 3 O 2.376510 1.378297 0.000000 4 C 3.451248 2.377582 1.423872 0.000000 5 C 1.395037 2.416689 3.657191 4.643924 0.000000 6 C 2.421810 2.796400 4.173518 5.001092 1.396480 7 C 2.789894 2.415523 3.691226 4.323596 2.413101 8 C 2.423419 1.399157 2.430381 3.009300 2.793878 9 H 3.406879 2.157870 2.684260 2.904693 3.879656 10 H 3.876878 3.398244 4.573991 5.052081 3.400086 11 H 3.406654 3.882755 5.259749 6.062294 2.158541 12 H 2.150055 3.399293 4.524462 5.533604 1.086934 13 H 1.085726 2.141932 2.574597 3.648261 2.169580 14 H 4.240225 3.267663 2.022040 1.092429 5.531851 15 H 4.010974 2.729409 2.102593 1.097757 5.024874 16 H 3.456652 2.670030 2.087977 1.098281 4.560308 6 7 8 9 10 6 C 0.000000 7 C 1.396475 0.000000 8 C 2.424358 1.395470 0.000000 9 H 3.409025 2.158455 1.085916 0.000000 10 H 2.156833 1.087000 2.149170 2.478454 0.000000 11 H 1.086357 2.157940 3.408220 4.305925 2.487302 12 H 2.157385 3.400414 3.880802 4.966563 4.301610 13 H 3.414366 3.875400 3.397747 4.290198 4.962336 14 H 5.998815 5.349284 4.001205 3.817210 6.077473 15 H 5.082671 4.140846 2.824990 2.348638 4.662892 16 H 4.983241 4.465620 3.337719 3.416203 5.220823 11 12 13 14 15 11 H 0.000000 12 H 2.489122 0.000000 13 H 4.315876 2.498074 0.000000 14 H 7.073728 6.360362 4.223305 0.000000 15 H 6.098646 6.013596 4.437710 1.781009 0.000000 16 H 5.994536 5.361152 3.591710 1.788413 1.786290 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8836226 1.5465059 1.2336781 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8018519165 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.75D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000804 -0.004541 0.002045 Rot= 0.999999 0.000936 -0.000035 0.000663 Ang= 0.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.767025325 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044368 0.000745308 -0.000634404 2 6 -0.000032153 -0.000812279 0.000959075 3 8 0.000144577 -0.000885434 -0.000535173 4 6 -0.000135556 0.000906424 0.000103127 5 6 0.000015329 -0.000024490 0.000007344 6 6 -0.000010744 -0.000006729 -0.000016710 7 6 0.000017415 0.000059684 0.000012212 8 6 -0.000064254 -0.000003518 0.000046098 9 1 0.000083962 0.000009224 0.000003341 10 1 -0.000019143 -0.000026451 0.000003553 11 1 -0.000000155 -0.000006829 0.000012757 12 1 -0.000009239 0.000015239 -0.000011102 13 1 -0.000003337 0.000000446 -0.000004635 14 1 0.000036507 -0.000003776 0.000036164 15 1 -0.000048903 0.000050545 0.000012815 16 1 -0.000018673 -0.000017364 0.000005538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000959075 RMS 0.000306576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001378979 RMS 0.000219306 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 67 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.55D-05 DEPred=-3.53D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 8.85D-02 DXNew= 6.1328D-01 2.6552D-01 Trust test= 1.01D+00 RLast= 8.85D-02 DXMaxT set to 3.65D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00327 0.01759 0.01844 0.02065 0.02172 Eigenvalues --- 0.02278 0.02438 0.02543 0.02777 0.02903 Eigenvalues --- 0.09817 0.10155 0.11951 0.12184 0.13756 Eigenvalues --- 0.14705 0.15689 0.15970 0.18696 0.19512 Eigenvalues --- 0.20698 0.20849 0.22206 0.24269 0.25965 Eigenvalues --- 0.32445 0.33329 0.33849 0.34573 0.35175 Eigenvalues --- 0.35189 0.35299 0.35417 0.35566 0.37808 Eigenvalues --- 0.40386 0.42262 0.46029 0.47982 0.49333 Eigenvalues --- 0.505371000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.61237824D-07 EMin= 3.27238781D-03 Quartic linear search produced a step of 0.01255. Iteration 1 RMS(Cart)= 0.00096806 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64115 0.00001 -0.00001 -0.00004 -0.00005 2.64110 R2 2.63624 0.00002 0.00001 0.00008 0.00008 2.63632 R3 2.05173 0.00000 0.00000 0.00000 0.00000 2.05172 R4 2.60460 -0.00007 0.00002 -0.00013 -0.00011 2.60449 R5 2.64402 0.00001 0.00000 0.00012 0.00011 2.64414 R6 2.69073 -0.00014 0.00001 -0.00036 -0.00035 2.69038 R7 2.06439 0.00003 0.00000 0.00010 0.00009 2.06449 R8 2.07446 0.00006 0.00000 0.00016 0.00016 2.07462 R9 2.07545 0.00002 0.00000 0.00007 0.00008 2.07553 R10 2.63896 0.00004 -0.00001 0.00005 0.00005 2.63901 R11 2.05401 0.00000 0.00000 0.00001 0.00001 2.05401 R12 2.63895 0.00003 0.00000 0.00008 0.00008 2.63903 R13 2.05292 0.00000 0.00000 -0.00001 -0.00001 2.05291 R14 2.63706 -0.00002 0.00000 -0.00010 -0.00010 2.63695 R15 2.05413 0.00000 0.00000 0.00000 0.00000 2.05414 R16 2.05208 0.00003 0.00000 0.00007 0.00007 2.05216 A1 2.09177 -0.00005 0.00000 -0.00029 -0.00029 2.09148 A2 2.07105 0.00003 0.00000 0.00027 0.00027 2.07132 A3 2.12033 0.00002 0.00000 0.00002 0.00002 2.12034 A4 2.05537 0.00014 0.00005 0.00056 0.00061 2.05598 A5 2.09629 0.00004 0.00000 0.00019 0.00019 2.09648 A6 2.13100 -0.00019 -0.00006 -0.00074 -0.00080 2.13021 A7 2.02604 -0.00012 -0.00006 -0.00017 -0.00023 2.02582 A8 1.85351 0.00008 0.00001 0.00051 0.00051 1.85402 A9 1.96076 -0.00008 -0.00001 -0.00041 -0.00042 1.96034 A10 1.93909 -0.00001 0.00000 0.00001 0.00000 1.93909 A11 1.89917 0.00000 0.00002 0.00001 0.00003 1.89920 A12 1.91016 0.00000 0.00000 0.00001 0.00000 1.91017 A13 1.90000 0.00001 -0.00001 -0.00010 -0.00011 1.89989 A14 2.10055 0.00001 0.00000 0.00012 0.00011 2.10067 A15 2.08637 0.00001 0.00000 0.00005 0.00005 2.08642 A16 2.09624 -0.00002 0.00000 -0.00016 -0.00016 2.09608 A17 2.08631 0.00002 0.00001 0.00011 0.00012 2.08642 A18 2.09893 0.00000 0.00000 0.00000 -0.00001 2.09892 A19 2.09795 -0.00002 0.00000 -0.00011 -0.00011 2.09784 A20 2.10369 -0.00003 -0.00001 -0.00021 -0.00022 2.10347 A21 2.09525 0.00000 0.00000 -0.00009 -0.00009 2.09516 A22 2.08421 0.00004 0.00000 0.00031 0.00031 2.08452 A23 2.08769 0.00001 0.00000 0.00008 0.00008 2.08777 A24 2.09447 -0.00009 -0.00002 -0.00072 -0.00073 2.09373 A25 2.10089 0.00007 0.00001 0.00064 0.00065 2.10154 D1 -3.09832 0.00021 0.00016 -0.00024 -0.00008 -3.09840 D2 0.00941 -0.00019 -0.00015 0.00011 -0.00004 0.00937 D3 0.03417 0.00024 0.00017 -0.00036 -0.00019 0.03397 D4 -3.14129 -0.00017 -0.00014 -0.00001 -0.00015 -3.14144 D5 -0.01312 0.00008 0.00006 -0.00009 -0.00002 -0.01315 D6 3.13651 0.00005 0.00003 -0.00034 -0.00031 3.13620 D7 3.13784 0.00005 0.00005 0.00004 0.00009 3.13793 D8 0.00429 0.00002 0.00002 -0.00022 -0.00020 0.00410 D9 -2.13628 -0.00138 0.00000 0.00000 0.00000 -2.13628 D10 1.03989 -0.00097 0.00032 -0.00038 -0.00006 1.03983 D11 -0.00077 0.00019 0.00015 -0.00014 0.00001 -0.00076 D12 -3.12473 0.00017 0.00015 0.00005 0.00020 -3.12453 D13 3.10545 -0.00023 -0.00017 0.00026 0.00008 3.10553 D14 -0.01851 -0.00025 -0.00017 0.00045 0.00027 -0.01824 D15 3.09211 0.00001 0.00053 -0.00236 -0.00182 3.09028 D16 -1.11678 0.00002 0.00056 -0.00226 -0.00170 -1.11848 D17 1.01647 -0.00004 0.00054 -0.00267 -0.00214 1.01433 D18 0.00812 0.00004 0.00003 0.00009 0.00012 0.00825 D19 -3.13675 -0.00001 -0.00002 0.00028 0.00026 -3.13649 D20 -3.14156 0.00007 0.00006 0.00035 0.00041 -3.14115 D21 -0.00325 0.00002 0.00001 0.00054 0.00055 -0.00270 D22 0.00059 -0.00004 -0.00003 -0.00012 -0.00015 0.00044 D23 3.13295 -0.00006 -0.00007 0.00038 0.00031 3.13326 D24 -3.13772 0.00001 0.00002 -0.00031 -0.00029 -3.13801 D25 -0.00536 -0.00001 -0.00002 0.00019 0.00017 -0.00519 D26 -0.00424 -0.00008 -0.00006 0.00014 0.00008 -0.00416 D27 3.11965 -0.00005 -0.00006 -0.00006 -0.00012 3.11953 D28 -3.13666 -0.00006 -0.00002 -0.00035 -0.00037 -3.13703 D29 -0.01277 -0.00004 -0.00002 -0.00055 -0.00058 -0.01334 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.004222 0.001800 NO RMS Displacement 0.000968 0.001200 YES Predicted change in Energy=-3.371892D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.153261 -0.667033 -0.374626 2 6 0 0.278850 0.165716 0.661286 3 8 0 1.636804 0.294127 0.858807 4 6 0 2.116895 -0.057011 2.152291 5 6 0 -1.516490 -0.787568 -0.645424 6 6 0 -2.452900 -0.092778 0.123099 7 6 0 -2.015399 0.733262 1.160649 8 6 0 -0.653425 0.868394 1.432593 9 1 0 -0.314122 1.527018 2.226561 10 1 0 -2.736791 1.283860 1.758987 11 1 0 -3.514321 -0.191528 -0.086169 12 1 0 -1.847018 -1.432623 -1.455417 13 1 0 0.590226 -1.201354 -0.958172 14 1 0 3.203267 0.052044 2.114706 15 1 0 1.721818 0.601739 2.936649 16 1 0 1.862111 -1.096267 2.399961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397607 0.000000 3 O 2.376872 1.378239 0.000000 4 C 3.451239 2.377207 1.423688 0.000000 5 C 1.395081 2.416503 3.657326 4.643534 0.000000 6 C 2.421949 2.796234 4.173325 5.000193 1.396504 7 C 2.790243 2.415585 3.690872 4.322469 2.413241 8 C 2.423580 1.399217 2.429848 3.008158 2.793786 9 H 3.406745 2.157509 2.682701 2.902501 3.879599 10 H 3.877231 3.398424 4.573645 5.050831 3.400168 11 H 3.406764 3.882584 5.259556 6.061303 2.158555 12 H 2.150127 3.399181 4.524855 5.533577 1.086937 13 H 1.085724 2.142074 2.575500 3.649003 2.169627 14 H 4.240299 3.267655 2.022300 1.092479 5.531670 15 H 4.011266 2.729387 2.102209 1.097841 5.024745 16 H 3.456053 2.668765 2.087849 1.098321 4.559014 6 7 8 9 10 6 C 0.000000 7 C 1.396517 0.000000 8 C 2.424198 1.395416 0.000000 9 H 3.409202 2.158833 1.085955 0.000000 10 H 2.156817 1.087002 2.149316 2.479329 0.000000 11 H 1.086352 2.157906 3.408049 4.306204 2.487152 12 H 2.157310 3.400472 3.880714 4.966508 4.301554 13 H 3.414484 3.875748 3.397982 4.290033 4.962689 14 H 5.998308 5.348716 4.000723 3.815769 6.076858 15 H 5.081997 4.139839 2.824017 2.346363 4.661692 16 H 4.981005 4.462976 3.335209 3.412871 5.217831 11 12 13 14 15 11 H 0.000000 12 H 2.488987 0.000000 13 H 4.315953 2.498178 0.000000 14 H 7.073131 6.360456 4.223929 0.000000 15 H 6.097857 6.013773 4.438613 1.781136 0.000000 16 H 5.992113 5.360477 3.592463 1.788488 1.786321 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8829161 1.5468787 1.2338858 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8145926312 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.75D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000179 0.000090 -0.000107 Rot= 1.000000 -0.000022 -0.000007 -0.000037 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.767025684 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026172 0.000769354 -0.000620054 2 6 -0.000088552 -0.000723355 0.001038197 3 8 0.000213024 -0.000945780 -0.000708314 4 6 -0.000159239 0.000902827 0.000257055 5 6 -0.000006708 -0.000001976 0.000002699 6 6 0.000008610 -0.000012305 -0.000011491 7 6 0.000006534 0.000011302 0.000011352 8 6 -0.000010134 -0.000009259 0.000011515 9 1 0.000004406 0.000004146 -0.000001739 10 1 -0.000003224 -0.000008126 0.000000459 11 1 -0.000001358 -0.000005348 -0.000001186 12 1 0.000000757 0.000001913 -0.000002199 13 1 0.000002191 0.000001997 0.000002726 14 1 -0.000000066 0.000008953 0.000003588 15 1 0.000004123 0.000004925 0.000013861 16 1 0.000003464 0.000000732 0.000003532 ------------------------------------------------------------------- Cartesian Forces: Max 0.001038197 RMS 0.000320666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001362961 RMS 0.000212052 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 67 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.59D-07 DEPred=-3.37D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 3.93D-03 DXMaxT set to 3.65D-01 ITU= 0 1 0 Eigenvalues --- 0.00331 0.01759 0.01818 0.02060 0.02177 Eigenvalues --- 0.02278 0.02445 0.02550 0.02777 0.02912 Eigenvalues --- 0.09914 0.10144 0.11767 0.12150 0.13396 Eigenvalues --- 0.14798 0.15683 0.15974 0.18761 0.19778 Eigenvalues --- 0.20597 0.20980 0.22086 0.24317 0.25516 Eigenvalues --- 0.32524 0.33184 0.33774 0.34578 0.35175 Eigenvalues --- 0.35188 0.35292 0.35418 0.35546 0.37542 Eigenvalues --- 0.40007 0.42310 0.45757 0.47985 0.49173 Eigenvalues --- 0.500441000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.06048862D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06927 -0.06927 Iteration 1 RMS(Cart)= 0.00014291 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64110 0.00000 0.00000 -0.00003 -0.00003 2.64106 R2 2.63632 0.00000 0.00001 0.00001 0.00002 2.63634 R3 2.05172 0.00000 0.00000 -0.00001 -0.00001 2.05172 R4 2.60449 -0.00001 -0.00001 0.00003 0.00002 2.60452 R5 2.64414 0.00000 0.00001 0.00000 0.00001 2.64415 R6 2.69038 -0.00002 -0.00002 -0.00006 -0.00008 2.69030 R7 2.06449 0.00000 0.00001 0.00000 0.00001 2.06450 R8 2.07462 0.00001 0.00001 0.00002 0.00003 2.07465 R9 2.07553 0.00000 0.00001 0.00001 0.00001 2.07554 R10 2.63901 -0.00001 0.00000 -0.00003 -0.00002 2.63899 R11 2.05401 0.00000 0.00000 0.00000 0.00000 2.05401 R12 2.63903 0.00001 0.00001 0.00003 0.00004 2.63907 R13 2.05291 0.00000 0.00000 0.00001 0.00001 2.05291 R14 2.63695 -0.00001 -0.00001 -0.00002 -0.00003 2.63693 R15 2.05414 0.00000 0.00000 0.00000 0.00000 2.05413 R16 2.05216 0.00000 0.00001 0.00000 0.00001 2.05216 A1 2.09148 0.00000 -0.00002 -0.00001 -0.00003 2.09146 A2 2.07132 0.00000 0.00002 -0.00001 0.00001 2.07133 A3 2.12034 0.00000 0.00000 0.00002 0.00002 2.12036 A4 2.05598 0.00001 0.00004 -0.00001 0.00003 2.05601 A5 2.09648 0.00000 0.00001 0.00003 0.00004 2.09652 A6 2.13021 -0.00001 -0.00006 -0.00001 -0.00007 2.13014 A7 2.02582 -0.00003 -0.00002 -0.00010 -0.00011 2.02570 A8 1.85402 0.00000 0.00004 -0.00003 0.00001 1.85403 A9 1.96034 0.00001 -0.00003 0.00012 0.00009 1.96043 A10 1.93909 0.00001 0.00000 0.00005 0.00005 1.93914 A11 1.89920 -0.00001 0.00000 -0.00010 -0.00010 1.89911 A12 1.91017 0.00000 0.00000 -0.00003 -0.00003 1.91013 A13 1.89989 -0.00001 -0.00001 -0.00002 -0.00002 1.89987 A14 2.10067 0.00000 0.00001 -0.00001 -0.00001 2.10066 A15 2.08642 0.00000 0.00000 0.00002 0.00002 2.08644 A16 2.09608 0.00000 -0.00001 -0.00001 -0.00002 2.09606 A17 2.08642 0.00000 0.00001 0.00002 0.00003 2.08645 A18 2.09892 0.00000 0.00000 -0.00001 -0.00001 2.09891 A19 2.09784 0.00000 -0.00001 -0.00001 -0.00002 2.09782 A20 2.10347 0.00000 -0.00002 -0.00001 -0.00003 2.10345 A21 2.09516 0.00000 -0.00001 -0.00002 -0.00002 2.09514 A22 2.08452 0.00001 0.00002 0.00003 0.00005 2.08457 A23 2.08777 0.00001 0.00001 -0.00001 -0.00001 2.08777 A24 2.09373 -0.00001 -0.00005 -0.00001 -0.00006 2.09367 A25 2.10154 0.00000 0.00005 0.00002 0.00007 2.10161 D1 -3.09840 0.00021 -0.00001 -0.00003 -0.00004 -3.09844 D2 0.00937 -0.00019 0.00000 0.00005 0.00005 0.00941 D3 0.03397 0.00024 -0.00001 0.00000 -0.00001 0.03396 D4 -3.14144 -0.00017 -0.00001 0.00008 0.00007 -3.14137 D5 -0.01315 0.00008 0.00000 -0.00003 -0.00003 -0.01318 D6 3.13620 0.00005 -0.00002 -0.00006 -0.00008 3.13612 D7 3.13793 0.00005 0.00001 -0.00007 -0.00006 3.13787 D8 0.00410 0.00002 -0.00001 -0.00010 -0.00011 0.00399 D9 -2.13628 -0.00136 0.00000 0.00000 0.00000 -2.13628 D10 1.03983 -0.00095 0.00000 -0.00009 -0.00009 1.03974 D11 -0.00076 0.00020 0.00000 -0.00004 -0.00004 -0.00080 D12 -3.12453 0.00017 0.00001 0.00011 0.00013 -3.12440 D13 3.10553 -0.00023 0.00001 0.00004 0.00005 3.10558 D14 -0.01824 -0.00025 0.00002 0.00020 0.00022 -0.01802 D15 3.09028 0.00000 -0.00013 0.00036 0.00024 3.09052 D16 -1.11848 0.00000 -0.00012 0.00029 0.00017 -1.11830 D17 1.01433 0.00000 -0.00015 0.00039 0.00024 1.01458 D18 0.00825 0.00004 0.00001 0.00001 0.00001 0.00826 D19 -3.13649 -0.00001 0.00002 0.00001 0.00003 -3.13646 D20 -3.14115 0.00007 0.00003 0.00004 0.00007 -3.14108 D21 -0.00270 0.00001 0.00004 0.00004 0.00008 -0.00262 D22 0.00044 -0.00004 -0.00001 0.00000 -0.00001 0.00043 D23 3.13326 -0.00006 0.00002 0.00002 0.00004 3.13330 D24 -3.13801 0.00001 -0.00002 0.00000 -0.00002 -3.13803 D25 -0.00519 -0.00001 0.00001 0.00001 0.00002 -0.00517 D26 -0.00416 -0.00008 0.00001 0.00002 0.00002 -0.00414 D27 3.11953 -0.00006 -0.00001 -0.00014 -0.00015 3.11938 D28 -3.13703 -0.00005 -0.00003 0.00000 -0.00002 -3.13706 D29 -0.01334 -0.00003 -0.00004 -0.00015 -0.00019 -0.01354 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000598 0.001800 YES RMS Displacement 0.000143 0.001200 YES Predicted change in Energy=-9.924785D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3976 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3951 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0857 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3782 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3992 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4237 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0925 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0978 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0983 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3965 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0869 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3965 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0864 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3954 -DE/DX = 0.0 ! ! R15 R(7,10) 1.087 -DE/DX = 0.0 ! ! R16 R(8,9) 1.086 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.8331 -DE/DX = 0.0 ! ! A2 A(2,1,13) 118.678 -DE/DX = 0.0 ! ! A3 A(5,1,13) 121.4868 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.7988 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.1197 -DE/DX = 0.0 ! ! A6 A(3,2,8) 122.0519 -DE/DX = 0.0 ! ! A7 A(2,3,4) 116.0708 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.2276 -DE/DX = 0.0 ! ! A9 A(3,4,15) 112.3193 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.1018 -DE/DX = 0.0 ! ! A11 A(14,4,15) 108.8164 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.4444 -DE/DX = 0.0 ! ! A13 A(15,4,16) 108.8556 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.3593 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.5428 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0963 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.5432 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.2594 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.1971 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.5202 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0438 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.4341 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.6207 -DE/DX = 0.0 ! ! A24 A(2,8,9) 119.962 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.4094 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -177.5252 -DE/DX = 0.0002 ! ! D2 D(5,1,2,8) 0.5368 -DE/DX = -0.0002 ! ! D3 D(13,1,2,3) 1.9465 -DE/DX = 0.0002 ! ! D4 D(13,1,2,8) -179.9915 -DE/DX = -0.0002 ! ! D5 D(2,1,5,6) -0.7532 -DE/DX = 0.0001 ! ! D6 D(2,1,5,12) 179.6913 -DE/DX = 0.0001 ! ! D7 D(13,1,5,6) 179.7903 -DE/DX = 0.0 ! ! D8 D(13,1,5,12) 0.2348 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -122.4 -DE/DX = -0.0014 ! ! D10 D(8,2,3,4) 59.5778 -DE/DX = -0.0009 ! ! D11 D(1,2,8,7) -0.0436 -DE/DX = 0.0002 ! ! D12 D(1,2,8,9) -179.0223 -DE/DX = 0.0002 ! ! D13 D(3,2,8,7) 177.9338 -DE/DX = -0.0002 ! ! D14 D(3,2,8,9) -1.045 -DE/DX = -0.0003 ! ! D15 D(2,3,4,14) 177.0603 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -64.0839 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 58.117 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) 0.4724 -DE/DX = 0.0 ! ! D19 D(1,5,6,11) -179.7076 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) -179.9746 -DE/DX = 0.0001 ! ! D21 D(12,5,6,11) -0.1546 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.0255 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 179.5227 -DE/DX = -0.0001 ! ! D24 D(11,6,7,8) -179.7946 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.2974 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) -0.2384 -DE/DX = -0.0001 ! ! D27 D(6,7,8,9) 178.7357 -DE/DX = -0.0001 ! ! D28 D(10,7,8,2) -179.7387 -DE/DX = -0.0001 ! ! D29 D(10,7,8,9) -0.7646 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01630017 RMS(Int)= 0.00480639 Iteration 2 RMS(Cart)= 0.00018188 RMS(Int)= 0.00480426 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00480426 Iteration 1 RMS(Cart)= 0.00668330 RMS(Int)= 0.00196646 Iteration 2 RMS(Cart)= 0.00273753 RMS(Int)= 0.00219129 Iteration 3 RMS(Cart)= 0.00112074 RMS(Int)= 0.00239241 Iteration 4 RMS(Cart)= 0.00045876 RMS(Int)= 0.00248823 Iteration 5 RMS(Cart)= 0.00018777 RMS(Int)= 0.00252940 Iteration 6 RMS(Cart)= 0.00007685 RMS(Int)= 0.00254655 Iteration 7 RMS(Cart)= 0.00003146 RMS(Int)= 0.00255362 Iteration 8 RMS(Cart)= 0.00001287 RMS(Int)= 0.00255652 Iteration 9 RMS(Cart)= 0.00000527 RMS(Int)= 0.00255771 Iteration 10 RMS(Cart)= 0.00000216 RMS(Int)= 0.00255820 Iteration 11 RMS(Cart)= 0.00000088 RMS(Int)= 0.00255840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.146827 -0.659717 -0.361908 2 6 0 0.277747 0.193619 0.660205 3 8 0 1.634242 0.326352 0.864862 4 6 0 2.116102 -0.074238 2.143257 5 6 0 -1.508882 -0.794782 -0.631855 6 6 0 -2.451322 -0.097220 0.126811 7 6 0 -2.021315 0.744493 1.154968 8 6 0 -0.660675 0.894111 1.425936 9 1 0 -0.327178 1.562993 2.213779 10 1 0 -2.747685 1.295024 1.747314 11 1 0 -3.511808 -0.207688 -0.081377 12 1 0 -1.833807 -1.454012 -1.432664 13 1 0 0.601320 -1.197375 -0.936363 14 1 0 3.201433 0.046655 2.112011 15 1 0 1.713875 0.547221 2.954087 16 1 0 1.871024 -1.125435 2.346718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397555 0.000000 3 O 2.376869 1.378253 0.000000 4 C 3.426294 2.377129 1.423711 0.000000 5 C 1.395101 2.416278 3.657367 4.621790 0.000000 6 C 2.421971 2.795874 4.173244 4.992789 1.396553 7 C 2.790416 2.415354 3.690813 4.331888 2.413440 8 C 2.423801 1.399168 2.429774 3.027002 2.793980 9 H 3.406923 2.157478 2.682541 2.941957 3.879840 10 H 3.877408 3.398255 4.573656 5.068340 3.400349 11 H 3.406776 3.882231 5.259505 6.053113 2.158568 12 H 2.150191 3.399036 4.525007 5.503887 1.086947 13 H 1.085725 2.142100 2.575478 3.611103 2.169737 14 H 4.222568 3.267611 2.022300 1.092490 5.515785 15 H 3.989327 2.729357 2.102375 1.097926 5.004609 16 H 3.409585 2.668850 2.087977 1.098397 4.517189 6 7 8 9 10 6 C 0.000000 7 C 1.396600 0.000000 8 C 2.424227 1.395403 0.000000 9 H 3.409358 2.158963 1.085964 0.000000 10 H 2.156897 1.087002 2.149331 2.479566 0.000000 11 H 1.086359 2.157954 3.408065 4.306380 2.487195 12 H 2.157353 3.400650 3.880917 4.966769 4.301702 13 H 3.414572 3.875917 3.398148 4.290120 4.962863 14 H 5.992942 5.355372 4.013074 3.841970 6.089617 15 H 5.075200 4.150589 2.845007 2.397029 4.681989 16 H 4.966678 4.479643 3.366884 3.475257 5.248846 11 12 13 14 15 11 H 0.000000 12 H 2.488974 0.000000 13 H 4.316052 2.498403 0.000000 14 H 7.067053 6.338009 4.195329 0.000000 15 H 6.090294 5.986197 4.406472 1.781148 0.000000 16 H 5.976017 5.302590 3.520788 1.788539 1.786440 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8660687 1.5471173 1.2377442 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8310840710 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.76D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000280 0.013600 0.002736 Rot= 1.000000 0.000552 0.000023 -0.000796 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766868766 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000259748 0.001217754 -0.000882963 2 6 -0.000258244 -0.002724607 0.002165943 3 8 0.000650615 0.000251240 -0.000941672 4 6 -0.000279623 0.000796402 0.000248804 5 6 -0.000129866 -0.000042337 -0.000129828 6 6 0.000143348 -0.000088697 0.000055144 7 6 -0.000077032 0.000072421 -0.000055603 8 6 0.000237219 0.000453258 -0.000394327 9 1 0.000223484 0.000024798 0.000019975 10 1 -0.000010137 -0.000017409 -0.000002690 11 1 0.000002747 0.000015721 -0.000019547 12 1 -0.000030465 0.000001986 -0.000000850 13 1 -0.000002951 0.000035278 -0.000033504 14 1 0.000027739 -0.000027193 0.000005883 15 1 -0.000236775 0.000038768 -0.000038893 16 1 -0.000000313 -0.000007384 0.000004128 ------------------------------------------------------------------- Cartesian Forces: Max 0.002724607 RMS 0.000599887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001588003 RMS 0.000353398 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 68 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00331 0.01759 0.01818 0.02060 0.02177 Eigenvalues --- 0.02278 0.02445 0.02550 0.02777 0.02912 Eigenvalues --- 0.09913 0.10143 0.11766 0.12150 0.13394 Eigenvalues --- 0.14798 0.15683 0.15974 0.18759 0.19779 Eigenvalues --- 0.20588 0.20977 0.22087 0.24318 0.25526 Eigenvalues --- 0.32523 0.33184 0.33774 0.34578 0.35175 Eigenvalues --- 0.35188 0.35292 0.35418 0.35545 0.37542 Eigenvalues --- 0.40005 0.42312 0.45754 0.47985 0.49174 Eigenvalues --- 0.500441000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.15722577D-05 EMin= 3.30741223D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01853984 RMS(Int)= 0.00037305 Iteration 2 RMS(Cart)= 0.00039122 RMS(Int)= 0.00002239 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00002239 Iteration 1 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64100 0.00010 0.00000 -0.00065 -0.00065 2.64035 R2 2.63636 0.00009 0.00000 0.00061 0.00061 2.63697 R3 2.05172 0.00000 0.00000 0.00004 0.00004 2.05176 R4 2.60452 0.00015 0.00000 0.00160 0.00160 2.60612 R5 2.64404 -0.00028 0.00000 -0.00012 -0.00012 2.64393 R6 2.69042 -0.00019 0.00000 0.00011 0.00011 2.69053 R7 2.06451 0.00002 0.00000 0.00003 0.00003 2.06453 R8 2.07478 0.00008 0.00000 -0.00001 -0.00001 2.07477 R9 2.07567 0.00001 0.00000 0.00026 0.00026 2.07593 R10 2.63910 -0.00005 0.00000 -0.00045 -0.00046 2.63865 R11 2.05403 0.00001 0.00000 -0.00003 -0.00003 2.05400 R12 2.63919 0.00002 0.00000 0.00041 0.00040 2.63960 R13 2.05292 0.00000 0.00000 0.00005 0.00005 2.05297 R14 2.63693 0.00005 0.00000 -0.00037 -0.00037 2.63656 R15 2.05414 0.00000 0.00000 -0.00004 -0.00004 2.05410 R16 2.05217 0.00010 0.00000 0.00026 0.00026 2.05244 A1 2.09120 0.00002 0.00000 -0.00029 -0.00028 2.09092 A2 2.07144 0.00000 0.00000 0.00061 0.00060 2.07204 A3 2.12050 -0.00002 0.00000 -0.00031 -0.00031 2.12018 A4 2.05602 0.00098 0.00000 0.00477 0.00468 2.06070 A5 2.09693 0.00002 0.00000 0.00044 0.00038 2.09731 A6 2.13014 -0.00101 0.00000 -0.00552 -0.00560 2.12454 A7 2.02567 -0.00116 0.00000 -0.00535 -0.00535 2.02032 A8 1.85398 0.00011 0.00000 0.00113 0.00113 1.85511 A9 1.96046 -0.00027 0.00000 -0.00132 -0.00132 1.95914 A10 1.93916 0.00001 0.00000 0.00004 0.00004 1.93920 A11 1.89910 0.00016 0.00000 0.00148 0.00148 1.90058 A12 1.91013 0.00000 0.00000 -0.00041 -0.00041 1.90973 A13 1.89987 0.00001 0.00000 -0.00082 -0.00082 1.89905 A14 2.10061 -0.00010 0.00000 -0.00023 -0.00023 2.10038 A15 2.08648 0.00008 0.00000 0.00033 0.00033 2.08680 A16 2.09606 0.00002 0.00000 -0.00008 -0.00008 2.09598 A17 2.08654 0.00007 0.00000 0.00065 0.00063 2.08718 A18 2.09886 -0.00004 0.00000 -0.00031 -0.00030 2.09856 A19 2.09778 -0.00003 0.00000 -0.00034 -0.00034 2.09744 A20 2.10343 -0.00004 0.00000 -0.00077 -0.00077 2.10266 A21 2.09517 0.00001 0.00000 -0.00004 -0.00004 2.09513 A22 2.08456 0.00003 0.00000 0.00079 0.00079 2.08536 A23 2.08752 0.00004 0.00000 0.00033 0.00034 2.08787 A24 2.09374 -0.00023 0.00000 -0.00224 -0.00225 2.09149 A25 2.10176 0.00019 0.00000 0.00191 0.00190 2.10366 D1 -3.10830 0.00050 0.00000 0.01123 0.01130 -3.09700 D2 0.01846 -0.00044 0.00000 -0.01138 -0.01138 0.00708 D3 0.02280 0.00053 0.00000 0.01196 0.01202 0.03482 D4 -3.13362 -0.00041 0.00000 -0.01064 -0.01066 3.13890 D5 -0.01673 0.00017 0.00000 0.00468 0.00469 -0.01204 D6 3.13368 0.00011 0.00000 0.00200 0.00200 3.13568 D7 3.13566 0.00013 0.00000 0.00392 0.00394 3.13961 D8 0.00289 0.00008 0.00000 0.00124 0.00125 0.00414 D9 -2.07345 -0.00159 0.00000 0.00000 0.00000 -2.07345 D10 1.08327 -0.00064 0.00000 0.02301 0.02300 1.10627 D11 -0.00990 0.00043 0.00000 0.01110 0.01110 0.00120 D12 -3.13236 0.00039 0.00000 0.01120 0.01119 -3.12117 D13 3.11622 -0.00053 0.00000 -0.01240 -0.01234 3.10388 D14 -0.00624 -0.00057 0.00000 -0.01230 -0.01225 -0.01849 D15 3.09052 0.00007 0.00000 0.03345 0.03345 3.12397 D16 -1.11833 0.00018 0.00000 0.03522 0.03522 -1.08311 D17 1.01459 -0.00001 0.00000 0.03324 0.03324 1.04783 D18 0.00641 0.00011 0.00000 0.00224 0.00223 0.00864 D19 -3.13590 -0.00004 0.00000 -0.00140 -0.00141 -3.13731 D20 3.13913 0.00017 0.00000 0.00494 0.00494 -3.13911 D21 -0.00317 0.00002 0.00000 0.00130 0.00130 -0.00187 D22 0.00223 -0.00011 0.00000 -0.00250 -0.00250 -0.00028 D23 3.13635 -0.00016 0.00000 -0.00439 -0.00438 3.13196 D24 -3.13865 0.00004 0.00000 0.00114 0.00114 -3.13752 D25 -0.00453 -0.00001 0.00000 -0.00075 -0.00074 -0.00528 D26 -0.00047 -0.00016 0.00000 -0.00416 -0.00415 -0.00461 D27 3.12190 -0.00012 0.00000 -0.00431 -0.00428 3.11762 D28 -3.13463 -0.00011 0.00000 -0.00227 -0.00227 -3.13690 D29 -0.01226 -0.00008 0.00000 -0.00242 -0.00241 -0.01467 Item Value Threshold Converged? Maximum Force 0.001158 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.073079 0.001800 NO RMS Displacement 0.018568 0.001200 NO Predicted change in Energy=-3.095657D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.148909 -0.665331 -0.358768 2 6 0 0.277238 0.184514 0.665129 3 8 0 1.633949 0.329014 0.866050 4 6 0 2.116971 -0.076341 2.142567 5 6 0 -1.511640 -0.797047 -0.628632 6 6 0 -2.451727 -0.095150 0.128510 7 6 0 -2.019721 0.749804 1.153454 8 6 0 -0.658773 0.895468 1.424027 9 1 0 -0.320711 1.569103 2.206043 10 1 0 -2.744676 1.306624 1.741606 11 1 0 -3.512450 -0.202029 -0.080469 12 1 0 -1.838588 -1.454990 -1.429651 13 1 0 0.597698 -1.203736 -0.934569 14 1 0 3.197334 0.085327 2.126901 15 1 0 1.680873 0.514360 2.958850 16 1 0 1.909375 -1.139591 2.324733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397213 0.000000 3 O 2.380648 1.379099 0.000000 4 C 3.426047 2.373918 1.423769 0.000000 5 C 1.395425 2.416064 3.660167 4.622313 0.000000 6 C 2.421883 2.795250 4.173324 4.992973 1.396312 7 C 2.790943 2.415375 3.689033 4.332791 2.413861 8 C 2.423719 1.399107 2.426682 3.027453 2.793814 9 H 3.405946 2.156165 2.674715 2.941735 3.879738 10 H 3.877910 3.398514 4.571069 5.070401 3.400564 11 H 3.406686 3.881632 5.259594 6.053765 2.158187 12 H 2.150667 3.398941 4.528955 5.505258 1.086929 13 H 1.085747 2.142187 2.581737 3.612198 2.169861 14 H 4.235490 3.267043 2.023190 1.092504 5.526842 15 H 3.968169 2.709270 2.101515 1.097919 4.978148 16 H 3.415060 2.677949 2.088161 1.098536 4.532444 6 7 8 9 10 6 C 0.000000 7 C 1.396814 0.000000 8 C 2.423710 1.395208 0.000000 9 H 3.409855 2.160053 1.086103 0.000000 10 H 2.157051 1.086982 2.149627 2.481976 0.000000 11 H 1.086383 2.157961 3.407562 4.307232 2.487060 12 H 2.157074 3.400935 3.880734 4.966625 4.301671 13 H 3.414394 3.876472 3.398286 4.289003 4.963393 14 H 5.994833 5.348531 4.002489 3.818965 6.078445 15 H 5.045861 4.124231 2.823981 2.384437 4.657773 16 H 4.993342 4.514366 3.398253 3.510611 5.290008 11 12 13 14 15 11 H 0.000000 12 H 2.488376 0.000000 13 H 4.315810 2.498745 0.000000 14 H 7.069388 6.354695 4.218102 0.000000 15 H 6.059808 5.960192 4.391336 1.782094 0.000000 16 H 6.005015 5.314330 3.513924 1.788407 1.786021 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8688715 1.5467000 1.2377207 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8328396684 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.75D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000561 -0.003660 0.001829 Rot= 1.000000 0.000765 -0.000059 0.000472 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766899165 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020415 0.000549539 -0.000487563 2 6 -0.000042992 -0.000544210 0.000779994 3 8 0.000080936 -0.000638284 -0.000569091 4 6 -0.000024773 0.000628776 0.000292551 5 6 0.000035838 -0.000009496 -0.000014125 6 6 -0.000019417 0.000030172 0.000037115 7 6 -0.000033960 -0.000038752 -0.000030545 8 6 0.000036393 0.000024165 0.000003936 9 1 0.000011324 -0.000015913 0.000018412 10 1 -0.000000406 0.000002731 -0.000000642 11 1 0.000004057 -0.000002156 -0.000001014 12 1 0.000009532 -0.000011154 0.000003815 13 1 0.000005793 0.000000533 -0.000008887 14 1 0.000009234 -0.000007632 0.000006037 15 1 -0.000040994 0.000021664 -0.000032253 16 1 -0.000010150 0.000010016 0.000002260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000779994 RMS 0.000236305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001031718 RMS 0.000161604 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 68 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.04D-05 DEPred=-3.10D-05 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 7.29D-02 DXNew= 6.1328D-01 2.1866D-01 Trust test= 9.82D-01 RLast= 7.29D-02 DXMaxT set to 3.65D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00342 0.01760 0.01821 0.02056 0.02177 Eigenvalues --- 0.02278 0.02444 0.02573 0.02777 0.02918 Eigenvalues --- 0.09911 0.10141 0.11762 0.12145 0.13404 Eigenvalues --- 0.14776 0.15684 0.15974 0.18717 0.19687 Eigenvalues --- 0.20572 0.20952 0.22080 0.24346 0.25316 Eigenvalues --- 0.32373 0.33188 0.33770 0.34576 0.35175 Eigenvalues --- 0.35188 0.35292 0.35408 0.35536 0.37574 Eigenvalues --- 0.40004 0.42304 0.45744 0.47990 0.49159 Eigenvalues --- 0.500391000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.93316754D-07 EMin= 3.41756143D-03 Quartic linear search produced a step of -0.01374. Iteration 1 RMS(Cart)= 0.00102063 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64035 0.00002 0.00001 0.00005 0.00005 2.64040 R2 2.63697 -0.00002 -0.00001 -0.00004 -0.00005 2.63692 R3 2.05176 0.00001 0.00000 0.00002 0.00002 2.05178 R4 2.60612 -0.00003 -0.00002 -0.00008 -0.00010 2.60602 R5 2.64393 -0.00001 0.00000 -0.00003 -0.00002 2.64390 R6 2.69053 0.00003 0.00000 0.00016 0.00015 2.69069 R7 2.06453 0.00001 0.00000 0.00000 0.00000 2.06454 R8 2.07477 0.00000 0.00000 0.00001 0.00001 2.07477 R9 2.07593 0.00000 0.00000 -0.00004 -0.00004 2.07589 R10 2.63865 0.00004 0.00001 0.00008 0.00009 2.63873 R11 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R12 2.63960 -0.00003 -0.00001 -0.00008 -0.00008 2.63951 R13 2.05297 0.00000 0.00000 -0.00001 -0.00001 2.05296 R14 2.63656 0.00002 0.00001 0.00007 0.00007 2.63663 R15 2.05410 0.00000 0.00000 0.00001 0.00001 2.05410 R16 2.05244 0.00001 0.00000 0.00002 0.00001 2.05245 A1 2.09092 0.00000 0.00000 -0.00004 -0.00004 2.09088 A2 2.07204 0.00001 -0.00001 0.00004 0.00003 2.07208 A3 2.12018 0.00000 0.00000 0.00000 0.00001 2.12019 A4 2.06070 0.00005 -0.00006 0.00027 0.00020 2.06090 A5 2.09731 0.00000 -0.00001 0.00004 0.00003 2.09734 A6 2.12454 -0.00006 0.00008 -0.00030 -0.00022 2.12433 A7 2.02032 -0.00001 0.00007 -0.00007 0.00000 2.02032 A8 1.85511 0.00004 -0.00002 0.00019 0.00017 1.85528 A9 1.95914 -0.00009 0.00002 -0.00053 -0.00051 1.95863 A10 1.93920 0.00000 0.00000 0.00000 0.00000 1.93920 A11 1.90058 0.00003 -0.00002 0.00023 0.00021 1.90079 A12 1.90973 0.00000 0.00001 0.00012 0.00012 1.90985 A13 1.89905 0.00001 0.00001 0.00001 0.00003 1.89907 A14 2.10038 0.00000 0.00000 0.00002 0.00003 2.10041 A15 2.08680 -0.00001 0.00000 -0.00005 -0.00005 2.08675 A16 2.09598 0.00001 0.00000 0.00002 0.00002 2.09601 A17 2.08718 0.00000 -0.00001 0.00001 0.00000 2.08718 A18 2.09856 0.00000 0.00000 -0.00002 -0.00002 2.09854 A19 2.09744 0.00000 0.00000 0.00001 0.00001 2.09746 A20 2.10266 0.00000 0.00001 -0.00001 0.00000 2.10266 A21 2.09513 0.00000 0.00000 0.00004 0.00004 2.09518 A22 2.08536 -0.00001 -0.00001 -0.00003 -0.00004 2.08531 A23 2.08787 0.00000 0.00000 -0.00001 -0.00001 2.08785 A24 2.09149 -0.00001 0.00003 -0.00011 -0.00008 2.09141 A25 2.10366 0.00001 -0.00003 0.00013 0.00010 2.10376 D1 -3.09700 0.00016 -0.00016 -0.00015 -0.00030 -3.09731 D2 0.00708 -0.00014 0.00016 0.00000 0.00015 0.00723 D3 0.03482 0.00018 -0.00017 -0.00018 -0.00034 0.03447 D4 3.13890 -0.00012 0.00015 -0.00003 0.00011 3.13901 D5 -0.01204 0.00006 -0.00006 0.00007 0.00000 -0.01203 D6 3.13568 0.00004 -0.00003 0.00023 0.00020 3.13588 D7 3.13961 0.00004 -0.00005 0.00010 0.00005 3.13965 D8 0.00414 0.00002 -0.00002 0.00026 0.00024 0.00438 D9 -2.07345 -0.00103 0.00000 0.00000 0.00000 -2.07345 D10 1.10627 -0.00073 -0.00032 -0.00015 -0.00047 1.10580 D11 0.00120 0.00014 -0.00015 -0.00004 -0.00020 0.00100 D12 -3.12117 0.00011 -0.00015 -0.00054 -0.00070 -3.12187 D13 3.10388 -0.00016 0.00017 0.00012 0.00029 3.10417 D14 -0.01849 -0.00019 0.00017 -0.00038 -0.00021 -0.01870 D15 3.12397 0.00000 -0.00046 -0.00187 -0.00233 3.12164 D16 -1.08311 0.00001 -0.00048 -0.00177 -0.00225 -1.08536 D17 1.04783 -0.00003 -0.00046 -0.00212 -0.00258 1.04525 D18 0.00864 0.00003 -0.00003 -0.00009 -0.00012 0.00852 D19 -3.13731 -0.00001 0.00002 -0.00009 -0.00007 -3.13738 D20 -3.13911 0.00004 -0.00007 -0.00025 -0.00032 -3.13943 D21 -0.00187 0.00001 -0.00002 -0.00025 -0.00027 -0.00214 D22 -0.00028 -0.00003 0.00003 0.00004 0.00007 -0.00020 D23 3.13196 -0.00005 0.00006 0.00004 0.00010 3.13206 D24 -3.13752 0.00001 -0.00002 0.00004 0.00003 -3.13749 D25 -0.00528 -0.00001 0.00001 0.00004 0.00005 -0.00523 D26 -0.00461 -0.00006 0.00006 0.00003 0.00008 -0.00453 D27 3.11762 -0.00003 0.00006 0.00053 0.00058 3.11820 D28 -3.13690 -0.00004 0.00003 0.00003 0.00006 -3.13685 D29 -0.01467 -0.00001 0.00003 0.00053 0.00056 -0.01411 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.004650 0.001800 NO RMS Displacement 0.001021 0.001200 YES Predicted change in Energy=-1.028348D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.148786 -0.665123 -0.359160 2 6 0 0.277370 0.184691 0.664798 3 8 0 1.633979 0.329277 0.865994 4 6 0 2.116795 -0.076091 2.142676 5 6 0 -1.511517 -0.796989 -0.628808 6 6 0 -2.451630 -0.095295 0.128574 7 6 0 -2.019623 0.749476 1.153610 8 6 0 -0.658623 0.895277 1.424040 9 1 0 -0.320476 1.568363 2.206502 10 1 0 -2.744547 1.306071 1.742018 11 1 0 -3.512356 -0.202270 -0.080315 12 1 0 -1.838467 -1.455041 -1.429737 13 1 0 0.597811 -1.203330 -0.935174 14 1 0 3.197489 0.083317 2.126568 15 1 0 1.681908 0.516361 2.958339 16 1 0 1.906914 -1.138694 2.325855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397242 0.000000 3 O 2.380774 1.379048 0.000000 4 C 3.426223 2.373945 1.423851 0.000000 5 C 1.395397 2.416036 3.660198 4.622279 0.000000 6 C 2.421916 2.795240 4.173278 4.992743 1.396358 7 C 2.790984 2.415387 3.688915 4.332409 2.413864 8 C 2.423754 1.399094 2.426478 3.027035 2.793811 9 H 3.405959 2.156111 2.674357 2.940849 3.879749 10 H 3.877954 3.398511 4.570890 5.069867 3.400594 11 H 3.406697 3.881618 5.259544 6.053507 2.158215 12 H 2.150610 3.398906 4.529023 5.505246 1.086929 13 H 1.085756 2.142241 2.582002 3.612636 2.169847 14 H 4.235158 3.267130 2.023390 1.092506 5.526461 15 H 3.969024 2.709808 2.101240 1.097923 4.979004 16 H 3.414599 2.676915 2.088212 1.098513 4.531277 6 7 8 9 10 6 C 0.000000 7 C 1.396770 0.000000 8 C 2.423703 1.395245 0.000000 9 H 3.409891 2.160152 1.086110 0.000000 10 H 2.157042 1.086985 2.149637 2.482069 0.000000 11 H 1.086378 2.157926 3.407563 4.307293 2.487071 12 H 2.157130 3.400940 3.880730 4.966639 4.301715 13 H 3.414438 3.876523 3.398333 4.289016 4.963447 14 H 5.994700 5.348707 4.002802 3.819401 6.078717 15 H 5.046566 4.124647 2.824135 2.383591 4.657959 16 H 4.991355 4.511877 3.395923 3.507658 5.287138 11 12 13 14 15 11 H 0.000000 12 H 2.488429 0.000000 13 H 4.315828 2.498679 0.000000 14 H 7.069223 6.354109 4.217588 0.000000 15 H 6.060546 5.961097 4.392272 1.782234 0.000000 16 H 6.002918 5.313419 3.514575 1.788467 1.786022 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8685479 1.5468097 1.2377856 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8354042286 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.75D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000098 0.000218 -0.000115 Rot= 1.000000 -0.000041 -0.000002 -0.000041 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766899264 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012063 0.000575048 -0.000483130 2 6 -0.000064358 -0.000545594 0.000834450 3 8 0.000170209 -0.000693870 -0.000606408 4 6 -0.000115694 0.000678791 0.000264788 5 6 0.000008107 -0.000004931 -0.000002070 6 6 -0.000005988 0.000003276 0.000001654 7 6 -0.000001530 -0.000006272 -0.000002545 8 6 -0.000002530 -0.000002279 0.000000622 9 1 -0.000002761 -0.000000802 -0.000000201 10 1 -0.000003583 -0.000002457 -0.000001630 11 1 0.000001068 -0.000005424 0.000000027 12 1 0.000004288 -0.000002267 -0.000001455 13 1 0.000002892 0.000000940 -0.000001575 14 1 -0.000002243 0.000004688 -0.000002477 15 1 -0.000001757 0.000001003 0.000000514 16 1 0.000001817 0.000000150 -0.000000565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000834450 RMS 0.000249379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001036175 RMS 0.000161161 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 68 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.91D-08 DEPred=-1.03D-07 R= 9.63D-01 Trust test= 9.63D-01 RLast= 4.45D-03 DXMaxT set to 3.65D-01 ITU= 0 1 0 Eigenvalues --- 0.00357 0.01760 0.01815 0.02050 0.02177 Eigenvalues --- 0.02278 0.02444 0.02565 0.02776 0.02912 Eigenvalues --- 0.09922 0.10194 0.11763 0.12143 0.13293 Eigenvalues --- 0.14704 0.15688 0.15973 0.18680 0.19781 Eigenvalues --- 0.20591 0.21022 0.22083 0.24443 0.25803 Eigenvalues --- 0.31876 0.33175 0.33719 0.34609 0.35177 Eigenvalues --- 0.35190 0.35292 0.35407 0.35519 0.37598 Eigenvalues --- 0.40017 0.42273 0.45656 0.47971 0.49175 Eigenvalues --- 0.500061000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.81934921D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96216 0.03784 Iteration 1 RMS(Cart)= 0.00008702 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64040 0.00000 0.00000 0.00001 0.00001 2.64041 R2 2.63692 0.00000 0.00000 -0.00001 0.00000 2.63692 R3 2.05178 0.00000 0.00000 0.00000 0.00000 2.05178 R4 2.60602 0.00000 0.00000 0.00000 0.00001 2.60603 R5 2.64390 0.00000 0.00000 0.00000 0.00000 2.64390 R6 2.69069 0.00000 -0.00001 0.00001 0.00001 2.69070 R7 2.06454 0.00000 0.00000 0.00000 0.00000 2.06453 R8 2.07477 0.00000 0.00000 -0.00001 -0.00001 2.07477 R9 2.07589 0.00000 0.00000 0.00001 0.00001 2.07590 R10 2.63873 0.00000 0.00000 0.00002 0.00002 2.63875 R11 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R12 2.63951 -0.00001 0.00000 -0.00001 -0.00001 2.63951 R13 2.05296 0.00000 0.00000 0.00000 0.00000 2.05296 R14 2.63663 0.00000 0.00000 0.00001 0.00001 2.63664 R15 2.05410 0.00000 0.00000 0.00000 0.00000 2.05411 R16 2.05245 0.00000 0.00000 0.00000 0.00000 2.05245 A1 2.09088 0.00001 0.00000 0.00000 0.00000 2.09088 A2 2.07208 0.00000 0.00000 0.00001 0.00001 2.07208 A3 2.12019 0.00000 0.00000 -0.00001 -0.00001 2.12018 A4 2.06090 0.00000 -0.00001 0.00000 -0.00001 2.06089 A5 2.09734 -0.00001 0.00000 0.00000 0.00000 2.09734 A6 2.12433 0.00000 0.00001 0.00001 0.00002 2.12434 A7 2.02032 -0.00001 0.00000 -0.00004 -0.00004 2.02029 A8 1.85528 -0.00001 -0.00001 -0.00003 -0.00003 1.85525 A9 1.95863 0.00000 0.00002 0.00000 0.00002 1.95865 A10 1.93920 0.00000 0.00000 -0.00002 -0.00002 1.93918 A11 1.90079 0.00000 -0.00001 0.00003 0.00002 1.90081 A12 1.90985 0.00000 0.00000 0.00000 -0.00001 1.90984 A13 1.89907 0.00000 0.00000 0.00002 0.00001 1.89909 A14 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A15 2.08675 0.00000 0.00000 -0.00001 -0.00001 2.08674 A16 2.09601 0.00000 0.00000 0.00000 0.00000 2.09601 A17 2.08718 0.00000 0.00000 -0.00001 -0.00001 2.08717 A18 2.09854 0.00000 0.00000 0.00001 0.00001 2.09855 A19 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A20 2.10266 0.00000 0.00000 0.00000 0.00000 2.10266 A21 2.09518 0.00000 0.00000 0.00000 0.00000 2.09517 A22 2.08531 0.00000 0.00000 0.00000 0.00000 2.08531 A23 2.08785 0.00001 0.00000 0.00000 0.00000 2.08786 A24 2.09141 0.00000 0.00000 0.00000 0.00000 2.09142 A25 2.10376 0.00000 0.00000 0.00000 -0.00001 2.10376 D1 -3.09731 0.00016 0.00001 -0.00002 -0.00001 -3.09731 D2 0.00723 -0.00015 -0.00001 0.00002 0.00001 0.00725 D3 0.03447 0.00018 0.00001 -0.00005 -0.00003 0.03444 D4 3.13901 -0.00013 0.00000 -0.00001 -0.00001 3.13900 D5 -0.01203 0.00006 0.00000 0.00001 0.00000 -0.01203 D6 3.13588 0.00004 -0.00001 0.00000 -0.00001 3.13587 D7 3.13965 0.00004 0.00000 0.00003 0.00003 3.13968 D8 0.00438 0.00002 -0.00001 0.00003 0.00002 0.00440 D9 -2.07345 -0.00104 0.00000 0.00000 0.00000 -2.07345 D10 1.10580 -0.00072 0.00002 -0.00004 -0.00002 1.10578 D11 0.00100 0.00015 0.00001 -0.00003 -0.00002 0.00098 D12 -3.12187 0.00013 0.00003 -0.00004 -0.00001 -3.12188 D13 3.10417 -0.00017 -0.00001 0.00001 0.00000 3.10416 D14 -0.01870 -0.00019 0.00001 0.00000 0.00001 -0.01869 D15 3.12164 0.00000 0.00009 0.00012 0.00021 3.12185 D16 -1.08536 0.00000 0.00009 0.00015 0.00023 -1.08513 D17 1.04525 0.00000 0.00010 0.00015 0.00025 1.04550 D18 0.00852 0.00003 0.00000 -0.00002 -0.00001 0.00851 D19 -3.13738 -0.00001 0.00000 0.00002 0.00002 -3.13736 D20 -3.13943 0.00005 0.00001 -0.00001 0.00000 -3.13942 D21 -0.00214 0.00001 0.00001 0.00003 0.00004 -0.00211 D22 -0.00020 -0.00003 0.00000 0.00001 0.00000 -0.00020 D23 3.13206 -0.00005 0.00000 -0.00001 -0.00001 3.13205 D24 -3.13749 0.00001 0.00000 -0.00003 -0.00003 -3.13752 D25 -0.00523 -0.00001 0.00000 -0.00005 -0.00005 -0.00528 D26 -0.00453 -0.00006 0.00000 0.00002 0.00002 -0.00452 D27 3.11820 -0.00004 -0.00002 0.00002 0.00000 3.11820 D28 -3.13685 -0.00004 0.00000 0.00003 0.00003 -3.13681 D29 -0.01411 -0.00002 -0.00002 0.00004 0.00002 -0.01409 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000350 0.001800 YES RMS Displacement 0.000087 0.001200 YES Predicted change in Energy=-1.624862D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3972 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3954 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0858 -DE/DX = 0.0 ! ! R4 R(2,3) 1.379 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3991 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4239 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0925 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0979 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0985 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3964 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0869 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3968 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0864 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3952 -DE/DX = 0.0 ! ! R15 R(7,10) 1.087 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0861 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.7984 -DE/DX = 0.0 ! ! A2 A(2,1,13) 118.7213 -DE/DX = 0.0 ! ! A3 A(5,1,13) 121.4779 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.0811 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.1688 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.7149 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.756 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.2999 -DE/DX = 0.0 ! ! A9 A(3,4,15) 112.2214 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.1077 -DE/DX = 0.0 ! ! A11 A(14,4,15) 108.9072 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.4263 -DE/DX = 0.0 ! ! A13 A(15,4,16) 108.8088 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.3445 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.5621 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0924 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.5865 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.2377 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.1754 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.4734 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0448 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.4797 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.6252 -DE/DX = 0.0 ! ! A24 A(2,8,9) 119.8292 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.5368 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -177.4626 -DE/DX = 0.0002 ! ! D2 D(5,1,2,8) 0.4145 -DE/DX = -0.0001 ! ! D3 D(13,1,2,3) 1.9752 -DE/DX = 0.0002 ! ! D4 D(13,1,2,8) 179.8522 -DE/DX = -0.0001 ! ! D5 D(2,1,5,6) -0.6893 -DE/DX = 0.0001 ! ! D6 D(2,1,5,12) 179.6729 -DE/DX = 0.0 ! ! D7 D(13,1,5,6) 179.8888 -DE/DX = 0.0 ! ! D8 D(13,1,5,12) 0.251 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -118.8 -DE/DX = -0.001 ! ! D10 D(8,2,3,4) 63.3576 -DE/DX = -0.0007 ! ! D11 D(1,2,8,7) 0.0576 -DE/DX = 0.0001 ! ! D12 D(1,2,8,9) -178.8698 -DE/DX = 0.0001 ! ! D13 D(3,2,8,7) 177.8557 -DE/DX = -0.0002 ! ! D14 D(3,2,8,9) -1.0717 -DE/DX = -0.0002 ! ! D15 D(2,3,4,14) 178.8566 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -62.1864 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 59.8884 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) 0.4883 -DE/DX = 0.0 ! ! D19 D(1,5,6,11) -179.7586 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) -179.8759 -DE/DX = 0.0 ! ! D21 D(12,5,6,11) -0.1227 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.0116 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 179.4537 -DE/DX = -0.0001 ! ! D24 D(11,6,7,8) -179.7649 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.2996 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) -0.2597 -DE/DX = -0.0001 ! ! D27 D(6,7,8,9) 178.6599 -DE/DX = 0.0 ! ! D28 D(10,7,8,2) -179.728 -DE/DX = 0.0 ! ! D29 D(10,7,8,9) -0.8084 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01633967 RMS(Int)= 0.00480704 Iteration 2 RMS(Cart)= 0.00017987 RMS(Int)= 0.00480492 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00480492 Iteration 1 RMS(Cart)= 0.00669999 RMS(Int)= 0.00196724 Iteration 2 RMS(Cart)= 0.00274488 RMS(Int)= 0.00219217 Iteration 3 RMS(Cart)= 0.00112403 RMS(Int)= 0.00239346 Iteration 4 RMS(Cart)= 0.00046023 RMS(Int)= 0.00248938 Iteration 5 RMS(Cart)= 0.00018843 RMS(Int)= 0.00253060 Iteration 6 RMS(Cart)= 0.00007714 RMS(Int)= 0.00254779 Iteration 7 RMS(Cart)= 0.00003158 RMS(Int)= 0.00255487 Iteration 8 RMS(Cart)= 0.00001293 RMS(Int)= 0.00255778 Iteration 9 RMS(Cart)= 0.00000529 RMS(Int)= 0.00255897 Iteration 10 RMS(Cart)= 0.00000217 RMS(Int)= 0.00255946 Iteration 11 RMS(Cart)= 0.00000089 RMS(Int)= 0.00255966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.142220 -0.657956 -0.345464 2 6 0 0.275962 0.212063 0.664669 3 8 0 1.630971 0.360703 0.873583 4 6 0 2.116243 -0.093308 2.132924 5 6 0 -1.503571 -0.803933 -0.614855 6 6 0 -2.449990 -0.099348 0.132057 7 6 0 -2.025901 0.760756 1.147693 8 6 0 -0.666409 0.920628 1.417770 9 1 0 -0.334470 1.603682 2.194235 10 1 0 -2.755961 1.317438 1.729641 11 1 0 -3.509632 -0.217705 -0.076211 12 1 0 -1.824547 -1.475953 -1.406562 13 1 0 0.609221 -1.199541 -0.911947 14 1 0 3.195388 0.076879 2.125051 15 1 0 1.674854 0.460277 2.972146 16 1 0 1.916305 -1.164680 2.271051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397203 0.000000 3 O 2.380745 1.379053 0.000000 4 C 3.400277 2.373954 1.423922 0.000000 5 C 1.395406 2.415815 3.660215 4.599818 0.000000 6 C 2.421957 2.794900 4.173218 4.985377 1.396434 7 C 2.791150 2.415150 3.688887 4.342518 2.414053 8 C 2.423984 1.399032 2.426440 3.046746 2.794014 9 H 3.406177 2.156109 2.674337 2.981531 3.879999 10 H 3.878129 3.398320 4.570924 5.088341 3.400787 11 H 3.406726 3.881279 5.259512 6.045347 2.158259 12 H 2.150644 3.398754 4.529124 5.474440 1.086939 13 H 1.085762 2.142289 2.581947 3.572969 2.169944 14 H 4.216995 3.267115 2.023395 1.092510 5.510274 15 H 3.944457 2.709790 2.101382 1.097986 4.956530 16 H 3.367558 2.677053 2.088331 1.098587 4.489336 6 7 8 9 10 6 C 0.000000 7 C 1.396834 0.000000 8 C 2.423751 1.395249 0.000000 9 H 3.410032 2.160258 1.086115 0.000000 10 H 2.157121 1.086989 2.149639 2.482217 0.000000 11 H 1.086382 2.157959 3.407594 4.307440 2.487124 12 H 2.157214 3.401122 3.880945 4.966913 4.301899 13 H 3.414548 3.876693 3.398519 4.289170 4.963629 14 H 5.989438 5.355817 4.015673 3.846532 6.092117 15 H 5.039209 4.136969 2.847722 2.439243 4.680884 16 H 4.977425 4.528822 3.427391 3.568714 5.318281 11 12 13 14 15 11 H 0.000000 12 H 2.488480 0.000000 13 H 4.315947 2.498854 0.000000 14 H 7.063259 6.331138 4.188181 0.000000 15 H 6.052358 5.930251 4.356231 1.782298 0.000000 16 H 5.987253 5.255064 3.441099 1.788529 1.786146 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8522042 1.5471425 1.2415593 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8532825922 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.75D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000299 0.013305 0.003396 Rot= 1.000000 0.000560 0.000073 -0.000758 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766775795 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000299035 0.001007071 -0.000763576 2 6 -0.000167977 -0.002489746 0.001954228 3 8 0.000556069 0.000500951 -0.000761640 4 6 -0.000245173 0.000551103 0.000170103 5 6 -0.000093812 -0.000061108 -0.000116898 6 6 0.000130458 -0.000064501 0.000074632 7 6 -0.000096000 0.000055273 -0.000093032 8 6 0.000253915 0.000448666 -0.000381565 9 1 0.000215919 -0.000003100 0.000016015 10 1 -0.000010054 -0.000018761 -0.000003131 11 1 0.000003545 0.000014120 -0.000020480 12 1 -0.000029238 0.000001171 -0.000001433 13 1 -0.000004795 0.000034625 -0.000043846 14 1 0.000027707 -0.000031676 -0.000002975 15 1 -0.000239023 0.000064092 -0.000045509 16 1 -0.000002507 -0.000008179 0.000019107 ------------------------------------------------------------------- Cartesian Forces: Max 0.002489746 RMS 0.000537519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001282225 RMS 0.000315662 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 69 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00357 0.01760 0.01815 0.02050 0.02177 Eigenvalues --- 0.02277 0.02444 0.02565 0.02777 0.02912 Eigenvalues --- 0.09922 0.10194 0.11762 0.12142 0.13291 Eigenvalues --- 0.14704 0.15688 0.15973 0.18678 0.19782 Eigenvalues --- 0.20582 0.21020 0.22084 0.24444 0.25812 Eigenvalues --- 0.31876 0.33175 0.33719 0.34609 0.35177 Eigenvalues --- 0.35190 0.35292 0.35407 0.35519 0.37598 Eigenvalues --- 0.40015 0.42274 0.45653 0.47971 0.49176 Eigenvalues --- 0.500051000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.19406061D-05 EMin= 3.56739710D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01396844 RMS(Int)= 0.00021068 Iteration 2 RMS(Cart)= 0.00022381 RMS(Int)= 0.00001951 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001951 Iteration 1 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64033 0.00014 0.00000 -0.00046 -0.00045 2.63988 R2 2.63693 0.00006 0.00000 0.00046 0.00046 2.63740 R3 2.05179 0.00000 0.00000 0.00006 0.00006 2.05185 R4 2.60603 0.00012 0.00000 0.00127 0.00127 2.60730 R5 2.64379 -0.00029 0.00000 -0.00019 -0.00018 2.64360 R6 2.69082 -0.00022 0.00000 0.00019 0.00019 2.69102 R7 2.06455 0.00002 0.00000 0.00005 0.00005 2.06459 R8 2.07489 0.00009 0.00000 0.00010 0.00010 2.07499 R9 2.07603 0.00001 0.00000 0.00016 0.00016 2.07618 R10 2.63888 -0.00004 0.00000 -0.00033 -0.00033 2.63854 R11 2.05402 0.00001 0.00000 -0.00003 -0.00003 2.05399 R12 2.63963 -0.00001 0.00000 0.00023 0.00023 2.63986 R13 2.05296 0.00000 0.00000 0.00004 0.00004 2.05300 R14 2.63664 0.00007 0.00000 -0.00021 -0.00021 2.63643 R15 2.05411 0.00000 0.00000 -0.00004 -0.00004 2.05408 R16 2.05246 0.00008 0.00000 0.00022 0.00022 2.05268 A1 2.09060 0.00002 0.00000 -0.00028 -0.00027 2.09033 A2 2.07220 0.00001 0.00000 0.00063 0.00062 2.07282 A3 2.12033 -0.00003 0.00000 -0.00035 -0.00035 2.11998 A4 2.06090 0.00096 0.00000 0.00482 0.00474 2.06564 A5 2.09780 0.00001 0.00000 0.00036 0.00031 2.09810 A6 2.12434 -0.00098 0.00000 -0.00551 -0.00558 2.11876 A7 2.02025 -0.00111 0.00000 -0.00504 -0.00504 2.01521 A8 1.85520 0.00010 0.00000 0.00130 0.00130 1.85650 A9 1.95868 -0.00031 0.00000 -0.00213 -0.00213 1.95655 A10 1.93920 0.00004 0.00000 0.00030 0.00030 1.93949 A11 1.90080 0.00016 0.00000 0.00156 0.00156 1.90236 A12 1.90985 0.00000 0.00000 -0.00024 -0.00025 1.90960 A13 1.89909 0.00002 0.00000 -0.00067 -0.00067 1.89842 A14 2.10036 -0.00010 0.00000 -0.00018 -0.00019 2.10017 A15 2.08678 0.00008 0.00000 0.00028 0.00028 2.08706 A16 2.09602 0.00002 0.00000 -0.00008 -0.00007 2.09594 A17 2.08727 0.00006 0.00000 0.00059 0.00058 2.08786 A18 2.09850 -0.00003 0.00000 -0.00032 -0.00032 2.09818 A19 2.09741 -0.00003 0.00000 -0.00027 -0.00027 2.09714 A20 2.10264 -0.00003 0.00000 -0.00071 -0.00071 2.10193 A21 2.09521 0.00000 0.00000 0.00002 0.00002 2.09522 A22 2.08531 0.00003 0.00000 0.00069 0.00069 2.08599 A23 2.08759 0.00004 0.00000 0.00033 0.00034 2.08793 A24 2.09150 -0.00023 0.00000 -0.00230 -0.00230 2.08919 A25 2.10393 0.00019 0.00000 0.00198 0.00198 2.10591 D1 -3.10722 0.00044 0.00000 0.01008 0.01014 -3.09708 D2 0.01630 -0.00039 0.00000 -0.01062 -0.01062 0.00568 D3 0.02324 0.00047 0.00000 0.01066 0.01071 0.03395 D4 -3.13642 -0.00036 0.00000 -0.01004 -0.01006 3.13671 D5 -0.01558 0.00015 0.00000 0.00458 0.00459 -0.01099 D6 3.13343 0.00009 0.00000 0.00213 0.00213 3.13556 D7 3.13745 0.00013 0.00000 0.00398 0.00401 3.14146 D8 0.00329 0.00007 0.00000 0.00153 0.00154 0.00483 D9 -2.01062 -0.00128 0.00000 0.00000 0.00000 -2.01062 D10 1.14933 -0.00045 0.00000 0.02096 0.02096 1.17029 D11 -0.00812 0.00038 0.00000 0.01015 0.01015 0.00203 D12 -3.12982 0.00034 0.00000 0.00932 0.00931 -3.12051 D13 3.11474 -0.00046 0.00000 -0.01121 -0.01115 3.10359 D14 -0.00696 -0.00050 0.00000 -0.01204 -0.01199 -0.01895 D15 3.12185 0.00005 0.00000 0.02289 0.02289 -3.13844 D16 -1.08515 0.00014 0.00000 0.02441 0.02441 -1.06074 D17 1.04551 -0.00003 0.00000 0.02224 0.02224 1.06776 D18 0.00666 0.00009 0.00000 0.00187 0.00186 0.00852 D19 -3.13679 -0.00004 0.00000 -0.00153 -0.00153 -3.13833 D20 3.14079 0.00015 0.00000 0.00434 0.00434 -3.13805 D21 -0.00267 0.00002 0.00000 0.00094 0.00095 -0.00172 D22 0.00159 -0.00010 0.00000 -0.00232 -0.00233 -0.00074 D23 3.13508 -0.00014 0.00000 -0.00382 -0.00382 3.13126 D24 -3.13814 0.00003 0.00000 0.00107 0.00106 -3.13708 D25 -0.00465 0.00000 0.00000 -0.00043 -0.00043 -0.00508 D26 -0.00086 -0.00013 0.00000 -0.00366 -0.00365 -0.00451 D27 3.12070 -0.00009 0.00000 -0.00288 -0.00286 3.11784 D28 -3.13439 -0.00010 0.00000 -0.00217 -0.00217 -3.13656 D29 -0.01283 -0.00006 0.00000 -0.00138 -0.00137 -0.01420 Item Value Threshold Converged? Maximum Force 0.001108 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.054614 0.001800 NO RMS Displacement 0.013980 0.001200 NO Predicted change in Energy=-2.605691D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.143847 -0.662453 -0.343020 2 6 0 0.275535 0.204093 0.669268 3 8 0 1.630389 0.364248 0.875089 4 6 0 2.117109 -0.094555 2.132248 5 6 0 -1.505758 -0.805930 -0.612188 6 6 0 -2.450309 -0.098038 0.133632 7 6 0 -2.024711 0.764710 1.146557 8 6 0 -0.664901 0.921347 1.416358 9 1 0 -0.328822 1.607683 2.188298 10 1 0 -2.753658 1.326454 1.724991 11 1 0 -3.510132 -0.213441 -0.075472 12 1 0 -1.828380 -1.476717 -1.404249 13 1 0 0.606331 -1.203986 -0.911283 14 1 0 3.191285 0.104812 2.137916 15 1 0 1.650905 0.434638 2.973851 16 1 0 1.945206 -1.172865 2.253785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396965 0.000000 3 O 2.384495 1.379725 0.000000 4 C 3.400203 2.370842 1.424024 0.000000 5 C 1.395650 2.415633 3.662885 4.600342 0.000000 6 C 2.421885 2.794354 4.173196 4.985558 1.396257 7 C 2.791645 2.415207 3.686980 4.343339 2.414415 8 C 2.423908 1.398934 2.423157 3.046988 2.793836 9 H 3.405188 2.154707 2.666301 2.980492 3.879874 10 H 3.878599 3.398566 4.568155 5.090136 3.400987 11 H 3.406622 3.880754 5.259492 6.045991 2.157921 12 H 2.151020 3.398684 4.532948 5.475770 1.086923 13 H 1.085794 2.142488 2.588277 3.574404 2.169983 14 H 4.226919 3.266249 2.024459 1.092535 5.518581 15 H 3.927642 2.693676 2.100042 1.098037 4.935909 16 H 3.371655 2.682258 2.088691 1.098669 4.500843 6 7 8 9 10 6 C 0.000000 7 C 1.396955 0.000000 8 C 2.423265 1.395138 0.000000 9 H 3.410549 2.161450 1.086231 0.000000 10 H 2.157225 1.086971 2.149946 2.484667 0.000000 11 H 1.086401 2.157918 3.407145 4.308351 2.487005 12 H 2.156996 3.401345 3.880749 4.966749 4.301866 13 H 3.414384 3.877222 3.398674 4.288053 4.964130 14 H 5.990483 5.350221 4.007187 3.827834 6.083195 15 H 5.017025 4.118022 2.832954 2.431552 4.664243 16 H 4.997084 4.554161 3.449589 3.592622 5.348414 11 12 13 14 15 11 H 0.000000 12 H 2.487932 0.000000 13 H 4.315673 2.499043 0.000000 14 H 7.064656 6.343911 4.206251 0.000000 15 H 6.029484 5.909861 4.344017 1.783351 0.000000 16 H 6.008881 5.264360 3.436743 1.788462 1.785826 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8549960 1.5468174 1.2415462 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8586523075 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.74D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000503 -0.002642 0.001750 Rot= 1.000000 0.000571 -0.000050 0.000281 Ang= 0.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766801185 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006053 0.000422920 -0.000384756 2 6 -0.000053047 -0.000411816 0.000649441 3 8 0.000154664 -0.000495312 -0.000503290 4 6 -0.000109177 0.000506859 0.000236179 5 6 0.000035933 -0.000015779 -0.000008629 6 6 -0.000020012 0.000025183 0.000015902 7 6 -0.000014935 -0.000016041 -0.000015400 8 6 0.000013646 -0.000004771 0.000015639 9 1 0.000008140 -0.000011427 0.000003309 10 1 -0.000005495 -0.000000918 -0.000003027 11 1 0.000002056 -0.000005879 0.000002179 12 1 0.000007174 -0.000004212 -0.000001330 13 1 0.000003283 -0.000001641 -0.000005190 14 1 -0.000003180 0.000001215 -0.000011180 15 1 -0.000009944 0.000017150 0.000006719 16 1 -0.000003053 -0.000005534 0.000003433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000649441 RMS 0.000192212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000813717 RMS 0.000127107 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 69 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.54D-05 DEPred=-2.61D-05 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 5.63D-02 DXNew= 6.1328D-01 1.6876D-01 Trust test= 9.74D-01 RLast= 5.63D-02 DXMaxT set to 3.65D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00368 0.01760 0.01816 0.02049 0.02177 Eigenvalues --- 0.02286 0.02456 0.02587 0.02776 0.02924 Eigenvalues --- 0.09926 0.10192 0.11748 0.12133 0.13294 Eigenvalues --- 0.14684 0.15687 0.15973 0.18646 0.19758 Eigenvalues --- 0.20573 0.21008 0.22060 0.24223 0.25785 Eigenvalues --- 0.31715 0.33174 0.33719 0.34610 0.35177 Eigenvalues --- 0.35189 0.35293 0.35403 0.35517 0.37589 Eigenvalues --- 0.39995 0.42271 0.45642 0.47976 0.49156 Eigenvalues --- 0.499991000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.33340347D-07 EMin= 3.68293701D-03 Quartic linear search produced a step of -0.02310. Iteration 1 RMS(Cart)= 0.00128823 RMS(Int)= 0.00000179 Iteration 2 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63988 0.00002 0.00001 0.00003 0.00004 2.63992 R2 2.63740 -0.00001 -0.00001 -0.00003 -0.00004 2.63736 R3 2.05185 0.00000 0.00000 0.00001 0.00001 2.05186 R4 2.60730 -0.00001 -0.00003 0.00003 0.00000 2.60730 R5 2.64360 -0.00001 0.00000 -0.00004 -0.00003 2.64357 R6 2.69102 0.00000 0.00000 0.00003 0.00003 2.69105 R7 2.06459 0.00000 0.00000 0.00000 0.00000 2.06460 R8 2.07499 0.00001 0.00000 0.00006 0.00005 2.07504 R9 2.07618 0.00001 0.00000 0.00001 0.00000 2.07619 R10 2.63854 0.00003 0.00001 0.00008 0.00009 2.63863 R11 2.05399 0.00000 0.00000 0.00000 0.00000 2.05399 R12 2.63986 -0.00001 -0.00001 -0.00004 -0.00004 2.63982 R13 2.05300 0.00000 0.00000 0.00000 0.00000 2.05300 R14 2.63643 0.00001 0.00000 0.00004 0.00005 2.63647 R15 2.05408 0.00000 0.00000 0.00001 0.00001 2.05409 R16 2.05268 0.00000 -0.00001 0.00000 -0.00001 2.05267 A1 2.09033 0.00000 0.00001 -0.00004 -0.00004 2.09029 A2 2.07282 0.00001 -0.00001 0.00007 0.00005 2.07288 A3 2.11998 0.00000 0.00001 -0.00002 -0.00001 2.11997 A4 2.06564 0.00002 -0.00011 0.00017 0.00007 2.06571 A5 2.09810 0.00000 -0.00001 0.00004 0.00003 2.09814 A6 2.11876 -0.00003 0.00013 -0.00020 -0.00007 2.11869 A7 2.01521 -0.00006 0.00012 -0.00033 -0.00021 2.01500 A8 1.85650 -0.00002 -0.00003 -0.00005 -0.00008 1.85642 A9 1.95655 -0.00001 0.00005 -0.00013 -0.00008 1.95647 A10 1.93949 0.00000 -0.00001 0.00004 0.00003 1.93952 A11 1.90236 0.00001 -0.00004 0.00008 0.00004 1.90240 A12 1.90960 0.00000 0.00001 0.00000 0.00000 1.90960 A13 1.89842 0.00001 0.00002 0.00007 0.00009 1.89851 A14 2.10017 0.00000 0.00000 0.00002 0.00002 2.10019 A15 2.08706 0.00000 -0.00001 -0.00001 -0.00002 2.08704 A16 2.09594 0.00000 0.00000 0.00000 0.00000 2.09594 A17 2.08786 0.00000 -0.00001 0.00001 0.00000 2.08786 A18 2.09818 0.00000 0.00001 0.00001 0.00001 2.09819 A19 2.09714 0.00000 0.00001 -0.00002 -0.00001 2.09713 A20 2.10193 0.00000 0.00002 -0.00003 -0.00001 2.10192 A21 2.09522 0.00000 0.00000 0.00000 0.00000 2.09522 A22 2.08599 0.00000 -0.00002 0.00003 0.00002 2.08601 A23 2.08793 0.00000 -0.00001 0.00001 0.00000 2.08793 A24 2.08919 -0.00001 0.00005 -0.00014 -0.00009 2.08910 A25 2.10591 0.00001 -0.00005 0.00014 0.00009 2.10600 D1 -3.09708 0.00012 -0.00023 -0.00009 -0.00033 -3.09741 D2 0.00568 -0.00011 0.00025 0.00013 0.00038 0.00606 D3 0.03395 0.00014 -0.00025 -0.00021 -0.00046 0.03349 D4 3.13671 -0.00009 0.00023 0.00001 0.00024 3.13695 D5 -0.01099 0.00004 -0.00011 0.00001 -0.00010 -0.01109 D6 3.13556 0.00003 -0.00005 -0.00001 -0.00006 3.13550 D7 3.14146 0.00003 -0.00009 0.00013 0.00004 3.14150 D8 0.00483 0.00002 -0.00004 0.00011 0.00008 0.00490 D9 -2.01062 -0.00081 0.00000 0.00000 0.00000 -2.01062 D10 1.17029 -0.00058 -0.00048 -0.00023 -0.00072 1.16957 D11 0.00203 0.00011 -0.00023 -0.00019 -0.00042 0.00161 D12 -3.12051 0.00009 -0.00022 -0.00030 -0.00052 -3.12103 D13 3.10359 -0.00013 0.00026 0.00005 0.00031 3.10390 D14 -0.01895 -0.00015 0.00028 -0.00006 0.00021 -0.01874 D15 -3.13844 -0.00001 -0.00053 -0.00245 -0.00298 -3.14142 D16 -1.06074 -0.00001 -0.00056 -0.00246 -0.00303 -1.06377 D17 1.06776 -0.00001 -0.00051 -0.00244 -0.00295 1.06481 D18 0.00852 0.00002 -0.00004 -0.00009 -0.00013 0.00839 D19 -3.13833 -0.00001 0.00004 0.00005 0.00008 -3.13824 D20 -3.13805 0.00003 -0.00010 -0.00007 -0.00017 -3.13822 D21 -0.00172 0.00001 -0.00002 0.00007 0.00004 -0.00167 D22 -0.00074 -0.00002 0.00005 0.00003 0.00009 -0.00065 D23 3.13126 -0.00003 0.00009 0.00007 0.00016 3.13142 D24 -3.13708 0.00001 -0.00002 -0.00010 -0.00013 -3.13720 D25 -0.00508 -0.00001 0.00001 -0.00006 -0.00005 -0.00513 D26 -0.00451 -0.00004 0.00008 0.00011 0.00019 -0.00432 D27 3.11784 -0.00003 0.00007 0.00022 0.00028 3.11813 D28 -3.13656 -0.00003 0.00005 0.00007 0.00012 -3.13644 D29 -0.01420 -0.00001 0.00003 0.00018 0.00021 -0.01399 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.006028 0.001800 NO RMS Displacement 0.001288 0.001200 NO Predicted change in Energy=-8.159439D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.143634 -0.662194 -0.343365 2 6 0 0.275685 0.204401 0.668939 3 8 0 1.630505 0.364555 0.874973 4 6 0 2.116739 -0.094271 2.132331 5 6 0 -1.505534 -0.805872 -0.612376 6 6 0 -2.450167 -0.098242 0.133676 7 6 0 -2.024631 0.764310 1.146761 8 6 0 -0.664796 0.921117 1.416458 9 1 0 -0.328672 1.607092 2.188693 10 1 0 -2.753631 1.325722 1.725458 11 1 0 -3.509996 -0.213867 -0.075264 12 1 0 -1.828120 -1.476636 -1.404472 13 1 0 0.606562 -1.203495 -0.911835 14 1 0 3.191453 0.102211 2.137063 15 1 0 1.652464 0.437158 2.973628 16 1 0 1.942016 -1.171988 2.255111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396987 0.000000 3 O 2.384560 1.379723 0.000000 4 C 3.400131 2.370696 1.424041 0.000000 5 C 1.395629 2.415607 3.662901 4.600070 0.000000 6 C 2.421922 2.794345 4.173198 4.985104 1.396304 7 C 2.791691 2.415215 3.686962 4.342747 2.414435 8 C 2.423935 1.398917 2.423091 3.046378 2.793832 9 H 3.405174 2.154632 2.666107 2.979571 3.879869 10 H 3.878650 3.398580 4.568130 5.089443 3.401016 11 H 3.406651 3.880743 5.259493 6.045488 2.157969 12 H 2.150990 3.398663 4.532983 5.475565 1.086924 13 H 1.085799 2.142544 2.588421 3.574626 2.169961 14 H 4.226067 3.266119 2.024414 1.092537 5.517763 15 H 3.928992 2.694678 2.100025 1.098066 4.937357 16 H 3.370742 2.680867 2.088728 1.098671 4.499124 6 7 8 9 10 6 C 0.000000 7 C 1.396932 0.000000 8 C 2.423257 1.395162 0.000000 9 H 3.410572 2.161523 1.086226 0.000000 10 H 2.157206 1.086975 2.149981 2.484791 0.000000 11 H 1.086399 2.157889 3.407138 4.308389 2.486971 12 H 2.157037 3.401359 3.880746 4.966745 4.301888 13 H 3.414421 3.877273 3.398716 4.288045 4.964187 14 H 5.990127 5.350383 4.007559 3.828656 6.083619 15 H 5.018322 4.118919 2.833494 2.431001 4.664884 16 H 4.994466 4.551041 3.446723 3.589390 5.344922 11 12 13 14 15 11 H 0.000000 12 H 2.487988 0.000000 13 H 4.315700 2.498995 0.000000 14 H 7.064256 6.342818 4.205033 0.000000 15 H 6.030801 5.911415 4.345396 1.783401 0.000000 16 H 6.006087 5.263011 3.437147 1.788466 1.785905 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8545239 1.5469953 1.2416578 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8628778003 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.74D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000126 0.000271 -0.000109 Rot= 1.000000 -0.000050 0.000000 -0.000052 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766801266 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008516 0.000456155 -0.000393297 2 6 -0.000059004 -0.000443462 0.000689828 3 8 0.000153312 -0.000526615 -0.000523714 4 6 -0.000103575 0.000524652 0.000234164 5 6 0.000004492 -0.000001821 0.000000202 6 6 -0.000000242 -0.000002591 -0.000000068 7 6 0.000000483 -0.000004291 -0.000001989 8 6 -0.000003908 0.000000297 -0.000004648 9 1 -0.000003683 -0.000000268 0.000000114 10 1 -0.000002658 -0.000003307 -0.000002354 11 1 0.000001790 -0.000004912 -0.000003234 12 1 0.000004770 -0.000003203 -0.000000883 13 1 0.000003469 -0.000000169 0.000001248 14 1 -0.000004425 0.000007426 0.000000108 15 1 0.000001793 -0.000001096 0.000002833 16 1 -0.000001131 0.000003205 0.000001692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000689828 RMS 0.000201818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000821873 RMS 0.000127851 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 69 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.12D-08 DEPred=-8.16D-08 R= 9.95D-01 Trust test= 9.95D-01 RLast= 5.36D-03 DXMaxT set to 3.65D-01 ITU= 0 1 0 Eigenvalues --- 0.00368 0.01762 0.01815 0.02048 0.02177 Eigenvalues --- 0.02296 0.02472 0.02585 0.02776 0.02926 Eigenvalues --- 0.09926 0.10193 0.11770 0.12140 0.13294 Eigenvalues --- 0.14683 0.15686 0.15973 0.18757 0.19799 Eigenvalues --- 0.20553 0.21094 0.22060 0.23661 0.25930 Eigenvalues --- 0.31731 0.33174 0.33728 0.34603 0.35177 Eigenvalues --- 0.35187 0.35291 0.35406 0.35514 0.37581 Eigenvalues --- 0.39977 0.42277 0.45672 0.47979 0.49180 Eigenvalues --- 0.499161000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.69843508D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99298 0.00702 Iteration 1 RMS(Cart)= 0.00002491 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63992 0.00000 0.00000 0.00000 0.00000 2.63992 R2 2.63736 0.00000 0.00000 -0.00001 -0.00001 2.63735 R3 2.05186 0.00000 0.00000 0.00000 0.00000 2.05186 R4 2.60730 0.00000 0.00000 0.00002 0.00002 2.60732 R5 2.64357 0.00000 0.00000 -0.00001 -0.00001 2.64356 R6 2.69105 0.00000 0.00000 0.00001 0.00001 2.69105 R7 2.06460 0.00000 0.00000 -0.00001 -0.00001 2.06459 R8 2.07504 0.00000 0.00000 -0.00001 -0.00001 2.07504 R9 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 R10 2.63863 0.00000 0.00000 0.00000 0.00000 2.63863 R11 2.05399 0.00000 0.00000 0.00000 0.00000 2.05399 R12 2.63982 0.00000 0.00000 0.00000 0.00000 2.63982 R13 2.05300 0.00000 0.00000 0.00000 0.00000 2.05299 R14 2.63647 0.00000 0.00000 0.00000 0.00000 2.63647 R15 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R16 2.05267 0.00000 0.00000 0.00000 0.00000 2.05267 A1 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A2 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A3 2.11997 0.00000 0.00000 0.00000 0.00000 2.11997 A4 2.06571 -0.00001 0.00000 -0.00002 -0.00002 2.06569 A5 2.09814 -0.00001 0.00000 0.00000 0.00000 2.09814 A6 2.11869 0.00001 0.00000 0.00002 0.00002 2.11871 A7 2.01500 -0.00001 0.00000 -0.00004 -0.00004 2.01495 A8 1.85642 -0.00001 0.00000 -0.00003 -0.00003 1.85639 A9 1.95647 0.00001 0.00000 0.00004 0.00004 1.95651 A10 1.93952 0.00000 0.00000 -0.00001 -0.00001 1.93951 A11 1.90240 0.00000 0.00000 -0.00001 -0.00001 1.90239 A12 1.90960 0.00000 0.00000 0.00001 0.00001 1.90962 A13 1.89851 0.00000 0.00000 -0.00001 -0.00001 1.89850 A14 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A15 2.08704 0.00000 0.00000 0.00000 0.00000 2.08704 A16 2.09594 0.00000 0.00000 0.00000 0.00000 2.09594 A17 2.08786 0.00000 0.00000 0.00000 0.00000 2.08785 A18 2.09819 0.00000 0.00000 0.00000 0.00000 2.09819 A19 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A20 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A21 2.09522 0.00000 0.00000 0.00000 0.00000 2.09522 A22 2.08601 0.00000 0.00000 0.00000 0.00000 2.08601 A23 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A24 2.08910 0.00000 0.00000 0.00000 0.00000 2.08910 A25 2.10600 0.00000 0.00000 0.00000 0.00000 2.10600 D1 -3.09741 0.00013 0.00000 -0.00001 -0.00001 -3.09742 D2 0.00606 -0.00012 0.00000 -0.00003 -0.00003 0.00603 D3 0.03349 0.00015 0.00000 0.00002 0.00003 0.03351 D4 3.13695 -0.00010 0.00000 0.00001 0.00001 3.13696 D5 -0.01109 0.00005 0.00000 0.00002 0.00002 -0.01107 D6 3.13550 0.00003 0.00000 0.00002 0.00002 3.13552 D7 3.14150 0.00003 0.00000 -0.00002 -0.00002 3.14148 D8 0.00490 0.00001 0.00000 -0.00002 -0.00002 0.00488 D9 -2.01062 -0.00082 0.00000 0.00000 0.00000 -2.01062 D10 1.16957 -0.00057 0.00001 0.00002 0.00002 1.16959 D11 0.00161 0.00012 0.00000 0.00003 0.00003 0.00164 D12 -3.12103 0.00010 0.00000 -0.00001 0.00000 -3.12103 D13 3.10390 -0.00014 0.00000 0.00001 0.00001 3.10390 D14 -0.01874 -0.00015 0.00000 -0.00002 -0.00003 -0.01877 D15 -3.14142 0.00000 0.00002 -0.00003 -0.00001 -3.14143 D16 -1.06377 0.00000 0.00002 -0.00003 -0.00001 -1.06378 D17 1.06481 0.00000 0.00002 -0.00002 0.00000 1.06481 D18 0.00839 0.00002 0.00000 0.00000 0.00000 0.00839 D19 -3.13824 -0.00001 0.00000 -0.00001 -0.00001 -3.13825 D20 -3.13822 0.00004 0.00000 0.00000 0.00000 -3.13822 D21 -0.00167 0.00001 0.00000 -0.00001 -0.00001 -0.00168 D22 -0.00065 -0.00002 0.00000 0.00000 0.00000 -0.00065 D23 3.13142 -0.00004 0.00000 0.00000 0.00000 3.13142 D24 -3.13720 0.00001 0.00000 0.00001 0.00001 -3.13720 D25 -0.00513 -0.00001 0.00000 0.00000 0.00000 -0.00513 D26 -0.00432 -0.00005 0.00000 -0.00001 -0.00002 -0.00434 D27 3.11813 -0.00003 0.00000 0.00002 0.00002 3.11814 D28 -3.13644 -0.00003 0.00000 -0.00001 -0.00001 -3.13645 D29 -0.01399 -0.00002 0.00000 0.00002 0.00002 -0.01397 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000088 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-1.421013D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.397 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3956 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0858 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3797 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3989 -DE/DX = 0.0 ! ! R6 R(3,4) 1.424 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0925 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0981 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0987 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3963 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0869 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3969 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0864 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3952 -DE/DX = 0.0 ! ! R15 R(7,10) 1.087 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0862 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.7649 -DE/DX = 0.0 ! ! A2 A(2,1,13) 118.767 -DE/DX = 0.0 ! ! A3 A(5,1,13) 121.4652 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.3566 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.2143 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.392 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.4508 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.3651 -DE/DX = 0.0 ! ! A9 A(3,4,15) 112.0974 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.1264 -DE/DX = 0.0 ! ! A11 A(14,4,15) 108.9995 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.4122 -DE/DX = 0.0 ! ! A13 A(15,4,16) 108.7764 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.3322 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.5785 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0887 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.6254 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.2174 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.1566 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.4309 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0473 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.5196 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.6295 -DE/DX = 0.0 ! ! A24 A(2,8,9) 119.6966 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.6648 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -177.4684 -DE/DX = 0.0001 ! ! D2 D(5,1,2,8) 0.3472 -DE/DX = -0.0001 ! ! D3 D(13,1,2,3) 1.9186 -DE/DX = 0.0001 ! ! D4 D(13,1,2,8) 179.7342 -DE/DX = -0.0001 ! ! D5 D(2,1,5,6) -0.6354 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) 179.6508 -DE/DX = 0.0 ! ! D7 D(13,1,5,6) 179.9946 -DE/DX = 0.0 ! ! D8 D(13,1,5,12) 0.2808 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -115.2 -DE/DX = -0.0008 ! ! D10 D(8,2,3,4) 67.0114 -DE/DX = -0.0006 ! ! D11 D(1,2,8,7) 0.0921 -DE/DX = 0.0001 ! ! D12 D(1,2,8,9) -178.8218 -DE/DX = 0.0001 ! ! D13 D(3,2,8,7) 177.8402 -DE/DX = -0.0001 ! ! D14 D(3,2,8,9) -1.0737 -DE/DX = -0.0002 ! ! D15 D(2,3,4,14) -179.9902 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -60.9495 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 61.0089 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) 0.4809 -DE/DX = 0.0 ! ! D19 D(1,5,6,11) -179.8081 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) -179.8068 -DE/DX = 0.0 ! ! D21 D(12,5,6,11) -0.0958 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.0372 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 179.4172 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) -179.7485 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.294 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) -0.2476 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) 178.6555 -DE/DX = 0.0 ! ! D28 D(10,7,8,2) -179.7049 -DE/DX = 0.0 ! ! D29 D(10,7,8,9) -0.8018 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01637342 RMS(Int)= 0.00480762 Iteration 2 RMS(Cart)= 0.00017814 RMS(Int)= 0.00480552 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00480552 Iteration 1 RMS(Cart)= 0.00671417 RMS(Int)= 0.00196799 Iteration 2 RMS(Cart)= 0.00275114 RMS(Int)= 0.00219303 Iteration 3 RMS(Cart)= 0.00112685 RMS(Int)= 0.00239446 Iteration 4 RMS(Cart)= 0.00046149 RMS(Int)= 0.00249049 Iteration 5 RMS(Cart)= 0.00018899 RMS(Int)= 0.00253176 Iteration 6 RMS(Cart)= 0.00007740 RMS(Int)= 0.00254897 Iteration 7 RMS(Cart)= 0.00003169 RMS(Int)= 0.00255607 Iteration 8 RMS(Cart)= 0.00001298 RMS(Int)= 0.00255898 Iteration 9 RMS(Cart)= 0.00000532 RMS(Int)= 0.00256018 Iteration 10 RMS(Cart)= 0.00000218 RMS(Int)= 0.00256067 Iteration 11 RMS(Cart)= 0.00000089 RMS(Int)= 0.00256087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.136940 -0.655167 -0.328787 2 6 0 0.274003 0.231205 0.669671 3 8 0 1.627085 0.395161 0.884049 4 6 0 2.116295 -0.111404 2.121852 5 6 0 -1.497276 -0.812532 -0.598086 6 6 0 -2.448413 -0.101965 0.136960 7 6 0 -2.031178 0.775576 1.140675 8 6 0 -0.673026 0.946049 1.410562 9 1 0 -0.343371 1.641764 2.176857 10 1 0 -2.765461 1.337120 1.712530 11 1 0 -3.507016 -0.228633 -0.071807 12 1 0 -1.813597 -1.496986 -1.380958 13 1 0 0.618257 -1.199928 -0.887253 14 1 0 3.189130 0.094661 2.136246 15 1 0 1.646279 0.380037 2.984090 16 1 0 1.951473 -1.194958 2.199181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396943 0.000000 3 O 2.384522 1.379735 0.000000 4 C 3.373185 2.370706 1.424111 0.000000 5 C 1.395636 2.415373 3.662906 4.576848 0.000000 6 C 2.421954 2.793982 4.173123 4.977594 1.396374 7 C 2.791860 2.414963 3.686931 4.353272 2.414628 8 C 2.424173 1.398852 2.423057 3.066668 2.794041 9 H 3.405402 2.154632 2.666097 3.021024 3.880126 10 H 3.878828 3.398374 4.568165 5.108553 3.401212 11 H 3.406667 3.880380 5.259446 6.037177 2.158000 12 H 2.151023 3.398499 4.533075 5.443672 1.086933 13 H 1.085804 2.142583 2.588349 3.533229 2.170063 14 H 4.207300 3.266106 2.024421 1.092540 5.501088 15 H 3.902137 2.694777 2.100183 1.098128 4.912855 16 H 3.323171 2.680903 2.088846 1.098742 4.456997 6 7 8 9 10 6 C 0.000000 7 C 1.396999 0.000000 8 C 2.423302 1.395162 0.000000 9 H 3.410714 2.161630 1.086232 0.000000 10 H 2.157291 1.086978 2.149978 2.484940 0.000000 11 H 1.086402 2.157927 3.407168 4.308541 2.487035 12 H 2.157116 3.401546 3.880967 4.967028 4.302077 13 H 3.414527 3.877449 3.398909 4.288206 4.964376 14 H 5.984788 5.357837 4.020911 3.856649 6.097573 15 H 5.010487 4.132592 2.859289 2.490440 4.690024 16 H 4.980601 4.567817 3.477617 3.648808 5.375660 11 12 13 14 15 11 H 0.000000 12 H 2.488024 0.000000 13 H 4.315813 2.499181 0.000000 14 H 7.058214 6.319125 4.174553 0.000000 15 H 6.022079 5.877721 4.305858 1.783443 0.000000 16 H 5.990515 5.204265 3.362077 1.788539 1.786011 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8387177 1.5475297 1.2453539 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8857844717 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.75D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000301 0.013012 0.004015 Rot= 1.000000 0.000559 0.000120 -0.000725 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766700553 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000326973 0.000864952 -0.000694051 2 6 -0.000096987 -0.002318332 0.001821708 3 8 0.000472587 0.000655432 -0.000627104 4 6 -0.000214785 0.000390843 0.000112866 5 6 -0.000061796 -0.000075632 -0.000104702 6 6 0.000116692 -0.000043496 0.000091967 7 6 -0.000109313 0.000042943 -0.000126337 8 6 0.000269283 0.000445692 -0.000374830 9 1 0.000193870 -0.000020911 0.000011120 10 1 -0.000009039 -0.000020411 -0.000001955 11 1 0.000003821 0.000012753 -0.000021679 12 1 -0.000027263 0.000000411 -0.000001738 13 1 -0.000005499 0.000033109 -0.000052761 14 1 0.000025038 -0.000033478 -0.000013496 15 1 -0.000220356 0.000070831 -0.000047970 16 1 -0.000009280 -0.000004707 0.000028963 ------------------------------------------------------------------- Cartesian Forces: Max 0.002318332 RMS 0.000497616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001066499 RMS 0.000283472 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 70 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00368 0.01762 0.01815 0.02048 0.02177 Eigenvalues --- 0.02296 0.02472 0.02585 0.02776 0.02926 Eigenvalues --- 0.09926 0.10193 0.11769 0.12139 0.13292 Eigenvalues --- 0.14683 0.15686 0.15974 0.18755 0.19801 Eigenvalues --- 0.20542 0.21093 0.22060 0.23661 0.25940 Eigenvalues --- 0.31731 0.33174 0.33728 0.34603 0.35177 Eigenvalues --- 0.35187 0.35291 0.35406 0.35514 0.37582 Eigenvalues --- 0.39975 0.42278 0.45668 0.47980 0.49181 Eigenvalues --- 0.499151000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.42171119D-05 EMin= 3.67630678D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00955449 RMS(Int)= 0.00009809 Iteration 2 RMS(Cart)= 0.00010966 RMS(Int)= 0.00001674 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001674 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63984 0.00016 0.00000 -0.00026 -0.00026 2.63958 R2 2.63737 0.00004 0.00000 0.00035 0.00035 2.63772 R3 2.05187 0.00001 0.00000 0.00008 0.00008 2.05195 R4 2.60732 0.00010 0.00000 0.00099 0.00099 2.60831 R5 2.64345 -0.00029 0.00000 -0.00023 -0.00023 2.64322 R6 2.69118 -0.00023 0.00000 0.00015 0.00015 2.69133 R7 2.06460 0.00002 0.00000 0.00008 0.00008 2.06468 R8 2.07516 0.00008 0.00000 0.00022 0.00022 2.07538 R9 2.07632 0.00001 0.00000 0.00010 0.00010 2.07642 R10 2.63876 -0.00003 0.00000 -0.00018 -0.00019 2.63858 R11 2.05401 0.00001 0.00000 -0.00003 -0.00003 2.05398 R12 2.63995 -0.00003 0.00000 0.00011 0.00011 2.64005 R13 2.05300 0.00000 0.00000 0.00004 0.00004 2.05304 R14 2.63647 0.00009 0.00000 -0.00006 -0.00006 2.63641 R15 2.05409 0.00000 0.00000 -0.00002 -0.00002 2.05407 R16 2.05268 0.00005 0.00000 0.00016 0.00016 2.05284 A1 2.09000 0.00003 0.00000 -0.00024 -0.00023 2.08977 A2 2.07300 0.00001 0.00000 0.00064 0.00064 2.07363 A3 2.12012 -0.00004 0.00000 -0.00040 -0.00041 2.11972 A4 2.06570 0.00090 0.00000 0.00471 0.00465 2.07034 A5 2.09862 -0.00001 0.00000 0.00027 0.00023 2.09884 A6 2.11871 -0.00091 0.00000 -0.00529 -0.00535 2.11336 A7 2.01492 -0.00101 0.00000 -0.00472 -0.00472 2.01020 A8 1.85635 0.00009 0.00000 0.00123 0.00123 1.85758 A9 1.95654 -0.00031 0.00000 -0.00245 -0.00245 1.95409 A10 1.93953 0.00005 0.00000 0.00053 0.00052 1.94005 A11 1.90238 0.00015 0.00000 0.00150 0.00150 1.90388 A12 1.90962 0.00000 0.00000 -0.00027 -0.00027 1.90936 A13 1.89850 0.00002 0.00000 -0.00045 -0.00045 1.89805 A14 2.10014 -0.00009 0.00000 -0.00015 -0.00016 2.09999 A15 2.08707 0.00008 0.00000 0.00025 0.00025 2.08732 A16 2.09596 0.00002 0.00000 -0.00009 -0.00009 2.09587 A17 2.08796 0.00006 0.00000 0.00053 0.00052 2.08849 A18 2.09813 -0.00003 0.00000 -0.00029 -0.00029 2.09785 A19 2.09709 -0.00003 0.00000 -0.00025 -0.00025 2.09684 A20 2.10190 -0.00002 0.00000 -0.00065 -0.00065 2.10124 A21 2.09526 0.00000 0.00000 0.00001 0.00001 2.09527 A22 2.08600 0.00002 0.00000 0.00063 0.00063 2.08663 A23 2.08765 0.00003 0.00000 0.00034 0.00034 2.08800 A24 2.08919 -0.00021 0.00000 -0.00227 -0.00228 2.08691 A25 2.10617 0.00018 0.00000 0.00195 0.00195 2.10812 D1 -3.10738 0.00040 0.00000 0.00917 0.00922 -3.09816 D2 0.01509 -0.00035 0.00000 -0.00978 -0.00979 0.00530 D3 0.02227 0.00042 0.00000 0.00942 0.00946 0.03173 D4 -3.13845 -0.00033 0.00000 -0.00953 -0.00955 3.13519 D5 -0.01464 0.00014 0.00000 0.00445 0.00446 -0.01018 D6 3.13308 0.00009 0.00000 0.00201 0.00200 3.13508 D7 3.13923 0.00012 0.00000 0.00419 0.00421 -3.13975 D8 0.00376 0.00007 0.00000 0.00174 0.00175 0.00551 D9 -1.94779 -0.00107 0.00000 0.00000 0.00000 -1.94779 D10 1.21316 -0.00031 0.00000 0.01912 0.01911 1.23227 D11 -0.00746 0.00034 0.00000 0.00909 0.00908 0.00163 D12 -3.12896 0.00030 0.00000 0.00806 0.00805 -3.12091 D13 3.11442 -0.00042 0.00000 -0.01034 -0.01029 3.10413 D14 -0.00708 -0.00046 0.00000 -0.01137 -0.01132 -0.01841 D15 -3.14143 0.00003 0.00000 0.01244 0.01244 -3.12899 D16 -1.06381 0.00010 0.00000 0.01366 0.01366 -1.05015 D17 1.06482 -0.00005 0.00000 0.01172 0.01173 1.07654 D18 0.00655 0.00008 0.00000 0.00153 0.00152 0.00807 D19 -3.13768 -0.00004 0.00000 -0.00145 -0.00145 -3.13913 D20 -3.14120 0.00014 0.00000 0.00399 0.00399 -3.13721 D21 -0.00224 0.00002 0.00000 0.00102 0.00102 -0.00122 D22 0.00115 -0.00010 0.00000 -0.00222 -0.00222 -0.00108 D23 3.13445 -0.00012 0.00000 -0.00335 -0.00335 3.13110 D24 -3.13781 0.00002 0.00000 0.00075 0.00075 -3.13706 D25 -0.00451 0.00000 0.00000 -0.00038 -0.00037 -0.00488 D26 -0.00069 -0.00011 0.00000 -0.00307 -0.00306 -0.00374 D27 3.12062 -0.00008 0.00000 -0.00208 -0.00206 3.11855 D28 -3.13403 -0.00009 0.00000 -0.00194 -0.00194 -3.13597 D29 -0.01273 -0.00005 0.00000 -0.00095 -0.00094 -0.01367 Item Value Threshold Converged? Maximum Force 0.001008 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.036842 0.001800 NO RMS Displacement 0.009556 0.001200 NO Predicted change in Energy=-2.215067D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.138104 -0.658679 -0.326813 2 6 0 0.273565 0.224248 0.674204 3 8 0 1.626175 0.399429 0.886030 4 6 0 2.117188 -0.111903 2.121247 5 6 0 -1.498851 -0.814287 -0.596003 6 6 0 -2.448686 -0.101330 0.138224 7 6 0 -2.030523 0.778293 1.139807 8 6 0 -0.672095 0.946104 1.409800 9 1 0 -0.338888 1.644135 2.172564 10 1 0 -2.764085 1.343815 1.708634 11 1 0 -3.507406 -0.225694 -0.071439 12 1 0 -1.816353 -1.497392 -1.379555 13 1 0 0.616162 -1.202580 -0.887452 14 1 0 3.186187 0.112564 2.145567 15 1 0 1.630987 0.362238 2.984346 16 1 0 1.970969 -1.198961 2.186619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396805 0.000000 3 O 2.388149 1.380257 0.000000 4 C 3.373174 2.367673 1.424190 0.000000 5 C 1.395819 2.415252 3.665421 4.577393 0.000000 6 C 2.421918 2.793551 4.173064 4.977921 1.396275 7 C 2.792331 2.415072 3.685021 4.354214 2.414958 8 C 2.424108 1.398732 2.419759 3.066861 2.793876 9 H 3.404431 2.153198 2.658182 3.019704 3.879989 10 H 3.879278 3.398646 4.565405 5.110400 3.401407 11 H 3.406595 3.879971 5.259389 6.037953 2.157754 12 H 2.151331 3.398489 4.536717 5.444992 1.086919 13 H 1.085846 2.142890 2.594571 3.534816 2.170021 14 H 4.214070 3.265080 2.025429 1.092582 5.506799 15 H 3.890466 2.682982 2.098651 1.098245 4.898877 16 H 3.325271 2.682182 2.089321 1.098793 4.464371 6 7 8 9 10 6 C 0.000000 7 C 1.397056 0.000000 8 C 2.422869 1.395128 0.000000 9 H 3.411222 2.162845 1.086317 0.000000 10 H 2.157337 1.086965 2.150325 2.487369 0.000000 11 H 1.086422 2.157844 3.406782 4.309445 2.486874 12 H 2.156963 3.401734 3.880786 4.966855 4.302041 13 H 3.414389 3.877960 3.399090 4.287144 4.964862 14 H 5.985563 5.354326 4.015281 3.843513 6.092013 15 H 4.995902 4.120932 2.850313 2.486494 4.680554 16 H 4.993402 4.584461 3.491495 3.663172 5.395824 11 12 13 14 15 11 H 0.000000 12 H 2.487578 0.000000 13 H 4.315552 2.499241 0.000000 14 H 7.059300 6.328021 4.187343 0.000000 15 H 6.007209 5.863958 4.297598 1.784527 0.000000 16 H 6.004887 5.210610 3.359379 1.788445 1.785861 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8416053 1.5472310 1.2452935 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8912937013 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.74D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000455 -0.001728 0.001777 Rot= 1.000000 0.000385 -0.000022 0.000106 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766722427 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001938 0.000364856 -0.000335707 2 6 -0.000090046 -0.000359945 0.000601629 3 8 0.000195467 -0.000394630 -0.000480921 4 6 -0.000128556 0.000412918 0.000224868 5 6 0.000025988 -0.000001697 0.000002999 6 6 -0.000006494 0.000007329 0.000013174 7 6 -0.000000441 -0.000011726 -0.000013250 8 6 0.000003113 0.000003380 -0.000014379 9 1 -0.000006586 -0.000008629 0.000002519 10 1 -0.000002133 -0.000004596 -0.000001667 11 1 0.000005275 -0.000004100 -0.000005189 12 1 0.000007702 -0.000004442 -0.000000156 13 1 0.000002759 -0.000005406 0.000002065 14 1 -0.000019124 0.000017042 -0.000013812 15 1 0.000024044 -0.000011901 0.000015100 16 1 -0.000009030 0.000001547 0.000002727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000601629 RMS 0.000171513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000660848 RMS 0.000103545 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 70 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.19D-05 DEPred=-2.22D-05 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 4.22D-02 DXNew= 6.1328D-01 1.2670D-01 Trust test= 9.87D-01 RLast= 4.22D-02 DXMaxT set to 3.65D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00373 0.01762 0.01815 0.02046 0.02176 Eigenvalues --- 0.02296 0.02465 0.02594 0.02774 0.02925 Eigenvalues --- 0.09933 0.10190 0.11776 0.12138 0.13295 Eigenvalues --- 0.14679 0.15685 0.15973 0.18773 0.19851 Eigenvalues --- 0.20543 0.21150 0.22048 0.23429 0.26087 Eigenvalues --- 0.31683 0.33176 0.33730 0.34613 0.35177 Eigenvalues --- 0.35187 0.35292 0.35409 0.35515 0.37559 Eigenvalues --- 0.39970 0.42282 0.45677 0.47971 0.49204 Eigenvalues --- 0.499131000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.47696828D-08 EMin= 3.72636714D-03 Quartic linear search produced a step of -0.01058. Iteration 1 RMS(Cart)= 0.00078862 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63958 0.00000 0.00000 0.00001 0.00002 2.63960 R2 2.63772 -0.00002 0.00000 -0.00006 -0.00006 2.63765 R3 2.05195 0.00000 0.00000 0.00001 0.00000 2.05196 R4 2.60831 0.00003 -0.00001 0.00011 0.00010 2.60840 R5 2.64322 -0.00001 0.00000 -0.00006 -0.00006 2.64316 R6 2.69133 0.00000 0.00000 0.00003 0.00003 2.69136 R7 2.06468 -0.00002 0.00000 -0.00003 -0.00003 2.06466 R8 2.07538 -0.00001 0.00000 -0.00001 -0.00001 2.07537 R9 2.07642 0.00000 0.00000 -0.00001 -0.00001 2.07641 R10 2.63858 0.00001 0.00000 0.00003 0.00003 2.63861 R11 2.05398 0.00000 0.00000 0.00000 0.00000 2.05398 R12 2.64005 -0.00001 0.00000 -0.00004 -0.00004 2.64001 R13 2.05304 0.00000 0.00000 -0.00001 -0.00001 2.05303 R14 2.63641 0.00000 0.00000 0.00002 0.00002 2.63643 R15 2.05407 0.00000 0.00000 0.00000 0.00000 2.05406 R16 2.05284 0.00000 0.00000 -0.00001 -0.00001 2.05283 A1 2.08977 0.00000 0.00000 -0.00002 -0.00001 2.08976 A2 2.07363 0.00000 -0.00001 0.00003 0.00002 2.07365 A3 2.11972 0.00000 0.00000 -0.00001 0.00000 2.11971 A4 2.07034 -0.00002 -0.00005 -0.00005 -0.00010 2.07024 A5 2.09884 0.00000 0.00000 0.00003 0.00003 2.09887 A6 2.11336 0.00002 0.00006 0.00002 0.00008 2.11344 A7 2.01020 -0.00005 0.00005 -0.00026 -0.00021 2.00999 A8 1.85758 -0.00004 -0.00001 -0.00019 -0.00020 1.85738 A9 1.95409 0.00005 0.00003 0.00021 0.00024 1.95433 A10 1.94005 -0.00001 -0.00001 -0.00001 -0.00001 1.94004 A11 1.90388 -0.00001 -0.00002 -0.00007 -0.00008 1.90380 A12 1.90936 0.00001 0.00000 0.00006 0.00007 1.90942 A13 1.89805 -0.00001 0.00000 -0.00002 -0.00001 1.89804 A14 2.09999 0.00000 0.00000 0.00000 0.00001 2.09999 A15 2.08732 0.00000 0.00000 -0.00001 -0.00001 2.08731 A16 2.09587 0.00000 0.00000 0.00000 0.00000 2.09587 A17 2.08849 0.00000 -0.00001 0.00000 -0.00001 2.08848 A18 2.09785 0.00000 0.00000 -0.00001 -0.00001 2.09784 A19 2.09684 0.00000 0.00000 0.00002 0.00002 2.09686 A20 2.10124 0.00000 0.00001 0.00000 0.00001 2.10126 A21 2.09527 0.00000 0.00000 0.00001 0.00001 2.09527 A22 2.08663 0.00000 -0.00001 -0.00001 -0.00002 2.08662 A23 2.08800 0.00000 0.00000 -0.00002 -0.00002 2.08798 A24 2.08691 0.00000 0.00002 0.00000 0.00003 2.08694 A25 2.10812 0.00000 -0.00002 0.00002 0.00000 2.10812 D1 -3.09816 0.00010 -0.00010 -0.00002 -0.00012 -3.09828 D2 0.00530 -0.00010 0.00010 -0.00011 -0.00001 0.00529 D3 0.03173 0.00012 -0.00010 0.00016 0.00006 0.03179 D4 3.13519 -0.00008 0.00010 0.00006 0.00017 3.13536 D5 -0.01018 0.00004 -0.00005 0.00010 0.00005 -0.01012 D6 3.13508 0.00003 -0.00002 0.00011 0.00008 3.13517 D7 -3.13975 0.00002 -0.00004 -0.00009 -0.00013 -3.13988 D8 0.00551 0.00001 -0.00002 -0.00008 -0.00010 0.00542 D9 -1.94779 -0.00066 0.00000 0.00000 0.00000 -1.94779 D10 1.23227 -0.00046 -0.00020 0.00009 -0.00011 1.23216 D11 0.00163 0.00010 -0.00010 0.00008 -0.00002 0.00161 D12 -3.12091 0.00008 -0.00009 -0.00016 -0.00025 -3.12116 D13 3.10413 -0.00011 0.00011 -0.00001 0.00009 3.10422 D14 -0.01841 -0.00013 0.00012 -0.00026 -0.00014 -0.01855 D15 -3.12899 -0.00001 -0.00013 -0.00175 -0.00188 -3.13087 D16 -1.05015 -0.00002 -0.00014 -0.00183 -0.00198 -1.05212 D17 1.07654 0.00000 -0.00012 -0.00171 -0.00183 1.07471 D18 0.00807 0.00002 -0.00002 -0.00005 -0.00006 0.00801 D19 -3.13913 -0.00001 0.00002 -0.00004 -0.00003 -3.13916 D20 -3.13721 0.00003 -0.00004 -0.00006 -0.00010 -3.13730 D21 -0.00122 0.00000 -0.00001 -0.00005 -0.00006 -0.00129 D22 -0.00108 -0.00002 0.00002 0.00002 0.00004 -0.00104 D23 3.13110 -0.00003 0.00004 0.00007 0.00011 3.13121 D24 -3.13706 0.00001 -0.00001 0.00001 0.00000 -3.13706 D25 -0.00488 -0.00001 0.00000 0.00007 0.00007 -0.00481 D26 -0.00374 -0.00004 0.00003 -0.00003 0.00000 -0.00374 D27 3.11855 -0.00002 0.00002 0.00022 0.00024 3.11879 D28 -3.13597 -0.00003 0.00002 -0.00009 -0.00007 -3.13603 D29 -0.01367 -0.00001 0.00001 0.00016 0.00017 -0.01350 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003682 0.001800 NO RMS Displacement 0.000789 0.001200 YES Predicted change in Energy=-4.515123D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.137968 -0.658443 -0.326921 2 6 0 0.273569 0.224472 0.674172 3 8 0 1.626229 0.399678 0.885985 4 6 0 2.117014 -0.111808 2.121246 5 6 0 -1.498667 -0.814251 -0.596075 6 6 0 -2.448612 -0.101468 0.138211 7 6 0 -2.030566 0.778104 1.139855 8 6 0 -0.672154 0.946104 1.409849 9 1 0 -0.339062 1.643949 2.172826 10 1 0 -2.764199 1.343416 1.708797 11 1 0 -3.507309 -0.225983 -0.071458 12 1 0 -1.816072 -1.497398 -1.379628 13 1 0 0.616361 -1.202294 -0.887527 14 1 0 3.186377 0.110948 2.144693 15 1 0 1.632280 0.363557 2.984491 16 1 0 1.969021 -1.198583 2.187264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396814 0.000000 3 O 2.388128 1.380308 0.000000 4 C 3.373022 2.367571 1.424204 0.000000 5 C 1.395787 2.415222 3.665392 4.577162 0.000000 6 C 2.421909 2.793522 4.173086 4.977698 1.396292 7 C 2.792316 2.415039 3.685079 4.354021 2.414946 8 C 2.424107 1.398701 2.419830 3.066712 2.793869 9 H 3.404436 2.153183 2.658296 3.019545 3.879980 10 H 3.879262 3.398606 4.565470 5.110189 3.401402 11 H 3.406573 3.879937 5.259407 6.037714 2.157759 12 H 2.151295 3.398461 4.536666 5.444735 1.086918 13 H 1.085848 2.142912 2.594512 3.534662 2.169992 14 H 4.213325 3.264930 2.025283 1.092569 5.506127 15 H 3.891492 2.683842 2.098825 1.098240 4.900052 16 H 3.324497 2.681247 2.089323 1.098790 4.463132 6 7 8 9 10 6 C 0.000000 7 C 1.397033 0.000000 8 C 2.422865 1.395136 0.000000 9 H 3.411208 2.162847 1.086311 0.000000 10 H 2.157319 1.086964 2.150321 2.487355 0.000000 11 H 1.086418 2.157832 3.406782 4.309437 2.486872 12 H 2.156980 3.401722 3.880777 4.966845 4.302039 13 H 3.414384 3.877948 3.399091 4.287155 4.964849 14 H 5.985331 5.354558 4.015687 3.844425 6.092482 15 H 4.997123 4.122011 2.851188 2.486844 4.681511 16 H 4.991769 4.582691 3.489965 3.661617 5.393891 11 12 13 14 15 11 H 0.000000 12 H 2.487587 0.000000 13 H 4.315531 2.499196 0.000000 14 H 7.059056 6.327093 4.186161 0.000000 15 H 6.008473 5.865136 4.298430 1.784458 0.000000 16 H 6.003163 5.209504 3.359173 1.788474 1.785845 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8413942 1.5473057 1.2453530 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8933143004 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.74D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000050 0.000210 -0.000036 Rot= 1.000000 -0.000029 0.000003 -0.000032 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766722477 A.U. after 6 cycles NFock= 6 Conv=0.85D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009346 0.000364008 -0.000324689 2 6 -0.000051644 -0.000361772 0.000578175 3 8 0.000138753 -0.000407617 -0.000452345 4 6 -0.000091464 0.000410299 0.000205452 5 6 0.000001695 -0.000000863 -0.000000420 6 6 -0.000000120 -0.000003564 -0.000000736 7 6 0.000000055 -0.000002955 -0.000003094 8 6 -0.000003681 0.000000558 -0.000002448 9 1 -0.000005182 -0.000000787 -0.000001171 10 1 -0.000003276 -0.000003280 -0.000002218 11 1 0.000002043 -0.000004532 -0.000004260 12 1 0.000005181 -0.000003323 -0.000001854 13 1 0.000003298 0.000001291 0.000001265 14 1 -0.000005281 0.000009066 0.000001770 15 1 0.000002474 0.000000198 0.000005029 16 1 -0.000002198 0.000003273 0.000001544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000578175 RMS 0.000165527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000663888 RMS 0.000103298 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 70 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.98D-08 DEPred=-4.52D-08 R= 1.10D+00 Trust test= 1.10D+00 RLast= 3.36D-03 DXMaxT set to 3.65D-01 ITU= 0 1 0 Eigenvalues --- 0.00380 0.01763 0.01812 0.02046 0.02177 Eigenvalues --- 0.02297 0.02458 0.02616 0.02771 0.02926 Eigenvalues --- 0.09887 0.10185 0.11743 0.12139 0.13288 Eigenvalues --- 0.14681 0.15688 0.15972 0.18417 0.19319 Eigenvalues --- 0.20470 0.20643 0.22058 0.22924 0.25334 Eigenvalues --- 0.31818 0.33198 0.33729 0.34498 0.35177 Eigenvalues --- 0.35185 0.35284 0.35402 0.35513 0.37436 Eigenvalues --- 0.39968 0.42280 0.45647 0.47990 0.49136 Eigenvalues --- 0.500201000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.46695689D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11146 -0.11146 Iteration 1 RMS(Cart)= 0.00004720 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63960 0.00000 0.00000 0.00000 0.00000 2.63960 R2 2.63765 0.00000 -0.00001 0.00001 0.00000 2.63765 R3 2.05196 0.00000 0.00000 0.00000 0.00000 2.05195 R4 2.60840 0.00001 0.00001 0.00002 0.00003 2.60843 R5 2.64316 0.00000 -0.00001 0.00000 0.00000 2.64316 R6 2.69136 0.00000 0.00000 0.00000 0.00000 2.69135 R7 2.06466 0.00000 0.00000 0.00000 -0.00001 2.06465 R8 2.07537 0.00000 0.00000 0.00000 0.00000 2.07537 R9 2.07641 0.00000 0.00000 0.00000 0.00000 2.07641 R10 2.63861 0.00000 0.00000 0.00000 0.00000 2.63861 R11 2.05398 0.00000 0.00000 0.00000 0.00000 2.05398 R12 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R13 2.05303 0.00000 0.00000 0.00000 0.00000 2.05303 R14 2.63643 0.00000 0.00000 0.00000 0.00000 2.63643 R15 2.05406 0.00000 0.00000 0.00000 0.00000 2.05407 R16 2.05283 0.00000 0.00000 0.00000 0.00000 2.05283 A1 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A2 2.07365 0.00000 0.00000 0.00000 0.00000 2.07365 A3 2.11971 0.00000 0.00000 0.00000 0.00000 2.11971 A4 2.07024 -0.00001 -0.00001 -0.00002 -0.00004 2.07020 A5 2.09887 -0.00001 0.00000 0.00000 0.00000 2.09887 A6 2.11344 0.00001 0.00001 0.00002 0.00003 2.11347 A7 2.00999 -0.00001 -0.00002 -0.00001 -0.00003 2.00996 A8 1.85738 -0.00001 -0.00002 -0.00001 -0.00004 1.85734 A9 1.95433 0.00001 0.00003 0.00003 0.00005 1.95438 A10 1.94004 0.00000 0.00000 -0.00001 -0.00001 1.94003 A11 1.90380 0.00000 -0.00001 -0.00002 -0.00003 1.90377 A12 1.90942 0.00000 0.00001 0.00002 0.00003 1.90945 A13 1.89804 0.00000 0.00000 0.00000 -0.00001 1.89804 A14 2.09999 0.00000 0.00000 0.00000 0.00000 2.09999 A15 2.08731 0.00000 0.00000 0.00000 0.00000 2.08731 A16 2.09587 0.00000 0.00000 0.00000 0.00000 2.09588 A17 2.08848 0.00000 0.00000 0.00000 0.00000 2.08847 A18 2.09784 0.00000 0.00000 0.00000 0.00000 2.09783 A19 2.09686 0.00000 0.00000 0.00000 0.00001 2.09686 A20 2.10126 0.00000 0.00000 0.00000 0.00000 2.10126 A21 2.09527 0.00000 0.00000 0.00000 0.00000 2.09528 A22 2.08662 0.00000 0.00000 0.00000 0.00000 2.08661 A23 2.08798 0.00000 0.00000 0.00000 0.00000 2.08797 A24 2.08694 0.00000 0.00000 0.00001 0.00001 2.08695 A25 2.10812 0.00000 0.00000 -0.00001 -0.00001 2.10811 D1 -3.09828 0.00011 -0.00001 0.00003 0.00002 -3.09826 D2 0.00529 -0.00010 0.00000 -0.00003 -0.00003 0.00526 D3 0.03179 0.00012 0.00001 0.00003 0.00003 0.03182 D4 3.13536 -0.00008 0.00002 -0.00004 -0.00002 3.13534 D5 -0.01012 0.00004 0.00001 0.00002 0.00002 -0.01010 D6 3.13517 0.00003 0.00001 0.00001 0.00002 3.13519 D7 -3.13988 0.00002 -0.00001 0.00002 0.00001 -3.13987 D8 0.00542 0.00001 -0.00001 0.00001 0.00000 0.00542 D9 -1.94779 -0.00066 0.00000 0.00000 0.00000 -1.94779 D10 1.23216 -0.00046 -0.00001 0.00006 0.00005 1.23221 D11 0.00161 0.00010 0.00000 0.00002 0.00002 0.00163 D12 -3.12116 0.00008 -0.00003 0.00004 0.00002 -3.12114 D13 3.10422 -0.00011 0.00001 -0.00004 -0.00003 3.10419 D14 -0.01855 -0.00012 -0.00002 -0.00002 -0.00004 -0.01859 D15 -3.13087 0.00000 -0.00021 0.00015 -0.00006 -3.13093 D16 -1.05212 0.00000 -0.00022 0.00013 -0.00009 -1.05221 D17 1.07471 0.00000 -0.00020 0.00014 -0.00007 1.07464 D18 0.00801 0.00002 -0.00001 0.00001 0.00000 0.00801 D19 -3.13916 -0.00001 0.00000 -0.00002 -0.00002 -3.13918 D20 -3.13730 0.00003 -0.00001 0.00001 0.00000 -3.13730 D21 -0.00129 0.00001 -0.00001 -0.00001 -0.00002 -0.00130 D22 -0.00104 -0.00002 0.00000 -0.00001 -0.00001 -0.00105 D23 3.13121 -0.00003 0.00001 -0.00002 -0.00001 3.13120 D24 -3.13706 0.00001 0.00000 0.00001 0.00001 -3.13705 D25 -0.00481 -0.00001 0.00001 0.00000 0.00001 -0.00480 D26 -0.00374 -0.00004 0.00000 0.00000 0.00000 -0.00375 D27 3.11879 -0.00003 0.00003 -0.00002 0.00000 3.11880 D28 -3.13603 -0.00003 -0.00001 0.00000 0.00000 -3.13604 D29 -0.01350 -0.00001 0.00002 -0.00002 0.00000 -0.01349 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000210 0.001800 YES RMS Displacement 0.000047 0.001200 YES Predicted change in Energy=-1.631440D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3968 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3958 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0858 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3803 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3987 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4242 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0926 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0982 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0988 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3963 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0869 -DE/DX = 0.0 ! ! R12 R(6,7) 1.397 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0864 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3951 -DE/DX = 0.0 ! ! R15 R(7,10) 1.087 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0863 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.7345 -DE/DX = 0.0 ! ! A2 A(2,1,13) 118.8116 -DE/DX = 0.0 ! ! A3 A(5,1,13) 121.4505 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.616 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.2562 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.0911 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.1639 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.4199 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.9747 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.156 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.0796 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.4018 -DE/DX = 0.0 ! ! A13 A(15,4,16) 108.7497 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.3207 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.5942 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0847 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.6609 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.1972 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.1412 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.3931 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0504 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.5543 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.6322 -DE/DX = 0.0 ! ! A24 A(2,8,9) 119.5727 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.7862 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -177.5181 -DE/DX = 0.0001 ! ! D2 D(5,1,2,8) 0.3031 -DE/DX = -0.0001 ! ! D3 D(13,1,2,3) 1.8214 -DE/DX = 0.0001 ! ! D4 D(13,1,2,8) 179.6426 -DE/DX = -0.0001 ! ! D5 D(2,1,5,6) -0.5801 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) 179.6319 -DE/DX = 0.0 ! ! D7 D(13,1,5,6) -179.9017 -DE/DX = 0.0 ! ! D8 D(13,1,5,12) 0.3103 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -111.6 -DE/DX = -0.0007 ! ! D10 D(8,2,3,4) 70.5977 -DE/DX = -0.0005 ! ! D11 D(1,2,8,7) 0.0923 -DE/DX = 0.0001 ! ! D12 D(1,2,8,9) -178.8292 -DE/DX = 0.0001 ! ! D13 D(3,2,8,7) 177.8588 -DE/DX = -0.0001 ! ! D14 D(3,2,8,9) -1.0627 -DE/DX = -0.0001 ! ! D15 D(2,3,4,14) -179.3857 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -60.2821 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 61.5764 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) 0.4588 -DE/DX = 0.0 ! ! D19 D(1,5,6,11) -179.8606 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) -179.7543 -DE/DX = 0.0 ! ! D21 D(12,5,6,11) -0.0737 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.0595 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 179.4049 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) -179.7403 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.2759 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) -0.2145 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) 178.6936 -DE/DX = 0.0 ! ! D28 D(10,7,8,2) -179.6815 -DE/DX = 0.0 ! ! D29 D(10,7,8,9) -0.7734 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01640081 RMS(Int)= 0.00480817 Iteration 2 RMS(Cart)= 0.00017670 RMS(Int)= 0.00480607 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00480607 Iteration 1 RMS(Cart)= 0.00672538 RMS(Int)= 0.00196866 Iteration 2 RMS(Cart)= 0.00275607 RMS(Int)= 0.00219378 Iteration 3 RMS(Cart)= 0.00112910 RMS(Int)= 0.00239535 Iteration 4 RMS(Cart)= 0.00046251 RMS(Int)= 0.00249146 Iteration 5 RMS(Cart)= 0.00018945 RMS(Int)= 0.00253278 Iteration 6 RMS(Cart)= 0.00007760 RMS(Int)= 0.00255002 Iteration 7 RMS(Cart)= 0.00003179 RMS(Int)= 0.00255713 Iteration 8 RMS(Cart)= 0.00001302 RMS(Int)= 0.00256005 Iteration 9 RMS(Cart)= 0.00000533 RMS(Int)= 0.00256125 Iteration 10 RMS(Cart)= 0.00000218 RMS(Int)= 0.00256174 Iteration 11 RMS(Cart)= 0.00000089 RMS(Int)= 0.00256194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.131196 -0.651619 -0.311455 2 6 0 0.271631 0.250640 0.675778 3 8 0 1.622415 0.429366 0.896546 4 6 0 2.116702 -0.128819 2.110074 5 6 0 -1.490156 -0.820640 -0.581463 6 6 0 -2.446769 -0.104839 0.141271 7 6 0 -2.037354 0.789354 1.133585 8 6 0 -0.680790 0.970547 1.404348 9 1 0 -0.354402 1.677910 2.161440 10 1 0 -2.776384 1.354885 1.695285 11 1 0 -3.504104 -0.240025 -0.068675 12 1 0 -1.801031 -1.517175 -1.355808 13 1 0 0.628257 -1.198991 -0.861628 14 1 0 3.183935 0.102616 2.144202 15 1 0 1.626809 0.305578 2.991877 16 1 0 1.978678 -1.218787 2.130405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396771 0.000000 3 O 2.388084 1.380325 0.000000 4 C 3.345171 2.367589 1.424268 0.000000 5 C 1.395795 2.414993 3.665395 4.553286 0.000000 6 C 2.421943 2.793164 4.173017 4.970114 1.396362 7 C 2.792487 2.414790 3.685062 4.364946 2.415139 8 C 2.424347 1.398637 2.419812 3.087493 2.794078 9 H 3.404664 2.153186 2.658313 3.061579 3.880233 10 H 3.879444 3.398404 4.565523 5.129885 3.401599 11 H 3.406591 3.879580 5.259366 6.029326 2.157789 12 H 2.151328 3.398300 4.536751 5.411886 1.086929 13 H 1.085852 2.142949 2.594430 3.491668 2.170095 14 H 4.193949 3.264918 2.025279 1.092571 5.488968 15 H 3.862488 2.683997 2.098990 1.098305 4.873664 16 H 3.276572 2.681261 2.089435 1.098860 4.421036 6 7 8 9 10 6 C 0.000000 7 C 1.397100 0.000000 8 C 2.422912 1.395138 0.000000 9 H 3.411345 2.162948 1.086315 0.000000 10 H 2.157405 1.086967 2.150320 2.487497 0.000000 11 H 1.086420 2.157870 3.406814 4.309583 2.486939 12 H 2.157062 3.401912 3.881001 4.967126 4.302233 13 H 3.414493 3.878127 3.399286 4.287321 4.965044 14 H 5.979933 5.362351 4.029489 3.873200 6.106972 15 H 4.988832 4.136832 2.878792 2.549141 4.708535 16 H 4.978164 4.599434 3.520385 3.719554 5.424364 11 12 13 14 15 11 H 0.000000 12 H 2.487626 0.000000 13 H 4.315646 2.499380 0.000000 14 H 7.052949 6.302672 4.154597 0.000000 15 H 5.999244 5.828799 4.255624 1.784485 0.000000 16 H 5.987890 5.150623 3.282726 1.788558 1.785955 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8263003 1.5480586 1.2489131 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9209915353 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.75D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000302 0.012662 0.004639 Rot= 1.000000 0.000561 0.000167 -0.000687 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766639344 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000346142 0.000757465 -0.000647171 2 6 -0.000035128 -0.002172555 0.001735518 3 8 0.000387703 0.000747217 -0.000519715 4 6 -0.000187649 0.000278857 0.000067758 5 6 -0.000030294 -0.000085948 -0.000093430 6 6 0.000100424 -0.000024118 0.000106522 7 6 -0.000116421 0.000031973 -0.000155698 8 6 0.000279248 0.000446500 -0.000371668 9 1 0.000168284 -0.000029558 0.000006772 10 1 -0.000007669 -0.000022348 0.000000092 11 1 0.000003924 0.000011194 -0.000021709 12 1 -0.000025234 0.000000685 -0.000002281 13 1 -0.000007645 0.000031173 -0.000065197 14 1 0.000023140 -0.000033506 -0.000021054 15 1 -0.000196619 0.000061354 -0.000058571 16 1 -0.000009923 0.000001614 0.000039830 ------------------------------------------------------------------- Cartesian Forces: Max 0.002172555 RMS 0.000468181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000895764 RMS 0.000254961 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 71 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00380 0.01763 0.01812 0.02046 0.02177 Eigenvalues --- 0.02297 0.02458 0.02616 0.02772 0.02926 Eigenvalues --- 0.09887 0.10185 0.11742 0.12139 0.13286 Eigenvalues --- 0.14681 0.15688 0.15973 0.18416 0.19320 Eigenvalues --- 0.20458 0.20643 0.22058 0.22925 0.25344 Eigenvalues --- 0.31817 0.33199 0.33729 0.34498 0.35177 Eigenvalues --- 0.35185 0.35284 0.35402 0.35513 0.37436 Eigenvalues --- 0.39966 0.42281 0.45644 0.47991 0.49137 Eigenvalues --- 0.500201000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.01896622D-05 EMin= 3.79969779D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00691818 RMS(Int)= 0.00005280 Iteration 2 RMS(Cart)= 0.00006555 RMS(Int)= 0.00001529 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001529 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63952 0.00019 0.00000 -0.00012 -0.00012 2.63940 R2 2.63767 0.00002 0.00000 0.00017 0.00017 2.63784 R3 2.05196 0.00001 0.00000 0.00011 0.00011 2.05207 R4 2.60844 0.00008 0.00000 0.00088 0.00088 2.60932 R5 2.64304 -0.00027 0.00000 -0.00032 -0.00032 2.64272 R6 2.69148 -0.00023 0.00000 0.00015 0.00015 2.69162 R7 2.06466 0.00002 0.00000 0.00005 0.00005 2.06471 R8 2.07550 0.00006 0.00000 0.00017 0.00017 2.07566 R9 2.07654 0.00000 0.00000 0.00004 0.00004 2.07658 R10 2.63874 -0.00003 0.00000 -0.00009 -0.00009 2.63865 R11 2.05400 0.00001 0.00000 -0.00003 -0.00003 2.05396 R12 2.64014 -0.00004 0.00000 -0.00002 -0.00003 2.64011 R13 2.05304 0.00000 0.00000 0.00003 0.00003 2.05307 R14 2.63643 0.00010 0.00000 0.00003 0.00003 2.63646 R15 2.05407 -0.00001 0.00000 -0.00003 -0.00003 2.05404 R16 2.05284 0.00004 0.00000 0.00012 0.00012 2.05296 A1 2.08948 0.00004 0.00000 -0.00018 -0.00018 2.08930 A2 2.07377 0.00001 0.00000 0.00066 0.00065 2.07442 A3 2.11987 -0.00005 0.00000 -0.00047 -0.00047 2.11940 A4 2.07021 0.00084 0.00000 0.00436 0.00430 2.07451 A5 2.09934 -0.00002 0.00000 0.00021 0.00017 2.09951 A6 2.11347 -0.00083 0.00000 -0.00488 -0.00493 2.10854 A7 2.00992 -0.00089 0.00000 -0.00451 -0.00451 2.00541 A8 1.85730 0.00007 0.00000 0.00093 0.00093 1.85823 A9 1.95441 -0.00029 0.00000 -0.00218 -0.00218 1.95223 A10 1.94004 0.00007 0.00000 0.00066 0.00066 1.94070 A11 1.90375 0.00015 0.00000 0.00136 0.00137 1.90512 A12 1.90946 0.00000 0.00000 -0.00023 -0.00023 1.90923 A13 1.89804 0.00001 0.00000 -0.00046 -0.00046 1.89758 A14 2.09994 -0.00009 0.00000 -0.00013 -0.00014 2.09981 A15 2.08734 0.00007 0.00000 0.00022 0.00022 2.08756 A16 2.09589 0.00001 0.00000 -0.00008 -0.00008 2.09581 A17 2.08858 0.00005 0.00000 0.00045 0.00044 2.08903 A18 2.09778 -0.00003 0.00000 -0.00028 -0.00028 2.09750 A19 2.09682 -0.00002 0.00000 -0.00018 -0.00018 2.09664 A20 2.10124 0.00000 0.00000 -0.00055 -0.00055 2.10069 A21 2.09531 -0.00001 0.00000 0.00002 0.00002 2.09533 A22 2.08661 0.00001 0.00000 0.00052 0.00053 2.08713 A23 2.08770 0.00003 0.00000 0.00030 0.00030 2.08800 A24 2.08703 -0.00019 0.00000 -0.00206 -0.00207 2.08496 A25 2.10828 0.00016 0.00000 0.00179 0.00179 2.11007 D1 -3.10827 0.00037 0.00000 0.00864 0.00869 -3.09958 D2 0.01432 -0.00034 0.00000 -0.00975 -0.00976 0.00456 D3 0.02054 0.00039 0.00000 0.00914 0.00918 0.02972 D4 -3.14006 -0.00032 0.00000 -0.00926 -0.00927 3.13386 D5 -0.01368 0.00014 0.00000 0.00464 0.00465 -0.00902 D6 3.13275 0.00008 0.00000 0.00219 0.00219 3.13494 D7 3.14105 0.00012 0.00000 0.00413 0.00415 -3.13799 D8 0.00429 0.00006 0.00000 0.00167 0.00168 0.00597 D9 -1.88496 -0.00090 0.00000 0.00000 0.00000 -1.88496 D10 1.27580 -0.00019 0.00000 0.01850 0.01849 1.29429 D11 -0.00746 0.00031 0.00000 0.00887 0.00886 0.00140 D12 -3.12906 0.00028 0.00000 0.00739 0.00738 -3.12168 D13 3.11465 -0.00039 0.00000 -0.00989 -0.00985 3.10480 D14 -0.00695 -0.00043 0.00000 -0.01137 -0.01133 -0.01828 D15 -3.13093 0.00002 0.00000 0.00604 0.00604 -3.12489 D16 -1.05224 0.00008 0.00000 0.00706 0.00706 -1.04518 D17 1.07465 -0.00006 0.00000 0.00539 0.00539 1.08004 D18 0.00617 0.00007 0.00000 0.00131 0.00131 0.00748 D19 -3.13861 -0.00004 0.00000 -0.00148 -0.00149 -3.14009 D20 -3.14028 0.00013 0.00000 0.00378 0.00378 -3.13649 D21 -0.00187 0.00002 0.00000 0.00099 0.00099 -0.00088 D22 0.00075 -0.00010 0.00000 -0.00220 -0.00220 -0.00146 D23 3.13422 -0.00011 0.00000 -0.00305 -0.00304 3.13118 D24 -3.13766 0.00002 0.00000 0.00059 0.00059 -3.13707 D25 -0.00419 0.00000 0.00000 -0.00025 -0.00025 -0.00444 D26 -0.00010 -0.00010 0.00000 -0.00287 -0.00286 -0.00296 D27 3.12125 -0.00006 0.00000 -0.00142 -0.00140 3.11985 D28 -3.13361 -0.00008 0.00000 -0.00202 -0.00202 -3.13564 D29 -0.01227 -0.00005 0.00000 -0.00057 -0.00056 -0.01283 Item Value Threshold Converged? Maximum Force 0.000886 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.026203 0.001800 NO RMS Displacement 0.006922 0.001200 NO Predicted change in Energy=-2.012300D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.132098 -0.654388 -0.309517 2 6 0 0.270984 0.244387 0.680699 3 8 0 1.621149 0.434031 0.899050 4 6 0 2.117838 -0.129036 2.109429 5 6 0 -1.491269 -0.822241 -0.579649 6 6 0 -2.447089 -0.104583 0.142197 7 6 0 -2.037271 0.791471 1.132644 8 6 0 -0.680518 0.970477 1.403992 9 1 0 -0.351277 1.679615 2.158275 10 1 0 -2.775900 1.360341 1.691458 11 1 0 -3.504448 -0.237929 -0.068883 12 1 0 -1.802861 -1.517486 -1.354840 13 1 0 0.626719 -1.200589 -0.861840 14 1 0 3.182191 0.114371 2.150393 15 1 0 1.617549 0.292253 2.991868 16 1 0 1.992544 -1.220694 2.120505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396710 0.000000 3 O 2.391477 1.380792 0.000000 4 C 3.345072 2.364653 1.424346 0.000000 5 C 1.395885 2.414893 3.667685 4.553826 0.000000 6 C 2.421883 2.792791 4.172947 4.970831 1.396312 7 C 2.792852 2.414869 3.683254 4.366505 2.415395 8 C 2.424266 1.398469 2.416695 3.088263 2.793920 9 H 3.403764 2.151818 2.650961 3.061067 3.880090 10 H 3.879785 3.398601 4.562894 5.132408 3.401745 11 H 3.406477 3.879225 5.259293 6.030505 2.157589 12 H 2.151532 3.398301 4.540075 5.413024 1.086911 13 H 1.085909 2.143346 2.600308 3.492864 2.169943 14 H 4.198411 3.263745 2.026054 1.092599 5.492869 15 H 3.854417 2.675263 2.097618 1.098394 4.864420 16 H 3.277166 2.680164 2.089977 1.098881 4.425670 6 7 8 9 10 6 C 0.000000 7 C 1.397086 0.000000 8 C 2.422530 1.395152 0.000000 9 H 3.411798 2.164092 1.086379 0.000000 10 H 2.157390 1.086950 2.150640 2.489709 0.000000 11 H 1.086436 2.157763 3.406491 4.310417 2.486775 12 H 2.156953 3.402030 3.880821 4.966944 4.302166 13 H 3.414325 3.878545 3.399470 4.286391 4.965432 14 H 5.980768 5.360696 4.026233 3.864640 6.104253 15 H 4.979898 4.130816 2.874448 2.548711 4.704707 16 H 4.986958 4.611300 3.529857 3.729172 5.439107 11 12 13 14 15 11 H 0.000000 12 H 2.487238 0.000000 13 H 4.315326 2.499266 0.000000 14 H 7.054108 6.308753 4.163305 0.000000 15 H 5.990337 5.819642 4.249869 1.785448 0.000000 16 H 5.998014 5.154727 3.280285 1.788450 1.785750 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8295335 1.5476757 1.2487485 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9243369045 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.73D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000499 -0.001105 0.001911 Rot= 1.000000 0.000273 0.000012 0.000006 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766659366 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014042 0.000277044 -0.000267719 2 6 -0.000052930 -0.000275482 0.000484068 3 8 0.000136189 -0.000318823 -0.000375260 4 6 -0.000081556 0.000309527 0.000165307 5 6 0.000003210 0.000000889 -0.000002308 6 6 -0.000006601 0.000000061 0.000003224 7 6 -0.000003410 -0.000002033 -0.000012003 8 6 0.000001037 0.000000907 0.000006867 9 1 -0.000011392 -0.000005555 -0.000007264 10 1 -0.000005379 -0.000003276 -0.000000143 11 1 0.000003127 -0.000003847 -0.000004308 12 1 0.000004957 -0.000003878 -0.000004595 13 1 -0.000000530 0.000004621 -0.000000315 14 1 -0.000008870 0.000015606 0.000002846 15 1 0.000011080 0.000002693 0.000012836 16 1 -0.000002974 0.000001546 -0.000001235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484068 RMS 0.000133365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000524882 RMS 0.000082032 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 71 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.00D-05 DEPred=-2.01D-05 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 3.65D-02 DXNew= 6.1328D-01 1.0953D-01 Trust test= 9.95D-01 RLast= 3.65D-02 DXMaxT set to 3.65D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00380 0.01763 0.01812 0.02046 0.02177 Eigenvalues --- 0.02298 0.02458 0.02597 0.02770 0.02917 Eigenvalues --- 0.09897 0.10183 0.11753 0.12140 0.13289 Eigenvalues --- 0.14686 0.15688 0.15972 0.18466 0.19334 Eigenvalues --- 0.20475 0.20653 0.22080 0.22966 0.25443 Eigenvalues --- 0.31820 0.33198 0.33728 0.34501 0.35177 Eigenvalues --- 0.35185 0.35284 0.35405 0.35517 0.37424 Eigenvalues --- 0.39970 0.42282 0.45653 0.47993 0.49164 Eigenvalues --- 0.500281000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.13559117D-08 EMin= 3.80360253D-03 Quartic linear search produced a step of -0.00367. Iteration 1 RMS(Cart)= 0.00020021 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63940 0.00001 0.00000 0.00003 0.00003 2.63943 R2 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R3 2.05207 0.00000 0.00000 -0.00001 -0.00001 2.05206 R4 2.60932 0.00002 0.00000 0.00005 0.00005 2.60937 R5 2.64272 0.00001 0.00000 -0.00001 -0.00001 2.64271 R6 2.69162 -0.00001 0.00000 -0.00004 -0.00004 2.69159 R7 2.06471 0.00000 0.00000 -0.00001 -0.00001 2.06470 R8 2.07566 0.00000 0.00000 0.00002 0.00002 2.07568 R9 2.07658 0.00000 0.00000 0.00000 0.00000 2.07659 R10 2.63865 0.00000 0.00000 0.00002 0.00002 2.63866 R11 2.05396 0.00000 0.00000 0.00001 0.00001 2.05397 R12 2.64011 0.00000 0.00000 -0.00001 -0.00001 2.64010 R13 2.05307 0.00000 0.00000 0.00000 0.00000 2.05306 R14 2.63646 0.00001 0.00000 0.00003 0.00003 2.63648 R15 2.05404 0.00000 0.00000 0.00001 0.00001 2.05405 R16 2.05296 -0.00001 0.00000 -0.00003 -0.00003 2.05293 A1 2.08930 0.00000 0.00000 0.00001 0.00001 2.08931 A2 2.07442 0.00000 0.00000 0.00001 0.00000 2.07443 A3 2.11940 0.00000 0.00000 -0.00001 -0.00001 2.11938 A4 2.07451 -0.00002 -0.00002 -0.00008 -0.00010 2.07441 A5 2.09951 -0.00001 0.00000 -0.00001 -0.00001 2.09951 A6 2.10854 0.00003 0.00002 0.00009 0.00011 2.10865 A7 2.00541 0.00003 0.00002 0.00006 0.00007 2.00549 A8 1.85823 -0.00002 0.00000 -0.00009 -0.00009 1.85814 A9 1.95223 0.00002 0.00001 0.00011 0.00012 1.95235 A10 1.94070 0.00000 0.00000 0.00000 0.00000 1.94069 A11 1.90512 -0.00001 -0.00001 -0.00012 -0.00012 1.90500 A12 1.90923 0.00001 0.00000 0.00007 0.00007 1.90930 A13 1.89758 0.00000 0.00000 0.00002 0.00002 1.89760 A14 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A15 2.08756 0.00000 0.00000 -0.00001 -0.00001 2.08756 A16 2.09581 0.00000 0.00000 0.00001 0.00001 2.09582 A17 2.08903 0.00000 0.00000 -0.00001 -0.00001 2.08901 A18 2.09750 0.00000 0.00000 0.00000 0.00000 2.09750 A19 2.09664 0.00000 0.00000 0.00001 0.00001 2.09666 A20 2.10069 0.00000 0.00000 0.00002 0.00002 2.10071 A21 2.09533 0.00000 0.00000 0.00000 0.00000 2.09533 A22 2.08713 0.00000 0.00000 -0.00001 -0.00002 2.08712 A23 2.08800 0.00000 0.00000 0.00000 -0.00001 2.08799 A24 2.08496 0.00000 0.00001 0.00004 0.00005 2.08501 A25 2.11007 -0.00001 -0.00001 -0.00004 -0.00004 2.11003 D1 -3.09958 0.00009 -0.00003 0.00015 0.00012 -3.09945 D2 0.00456 -0.00008 0.00004 -0.00003 0.00001 0.00457 D3 0.02972 0.00010 -0.00003 0.00009 0.00006 0.02977 D4 3.13386 -0.00007 0.00003 -0.00009 -0.00006 3.13380 D5 -0.00902 0.00003 -0.00002 0.00004 0.00003 -0.00900 D6 3.13494 0.00002 -0.00001 0.00002 0.00001 3.13495 D7 -3.13799 0.00002 -0.00002 0.00011 0.00009 -3.13790 D8 0.00597 0.00001 -0.00001 0.00008 0.00008 0.00605 D9 -1.88496 -0.00052 0.00000 0.00000 0.00000 -1.88496 D10 1.29429 -0.00036 -0.00007 0.00018 0.00012 1.29441 D11 0.00140 0.00008 -0.00003 -0.00003 -0.00006 0.00134 D12 -3.12168 0.00007 -0.00003 0.00006 0.00003 -3.12165 D13 3.10480 -0.00009 0.00004 -0.00021 -0.00018 3.10462 D14 -0.01828 -0.00010 0.00004 -0.00013 -0.00009 -0.01837 D15 -3.12489 0.00000 -0.00002 -0.00015 -0.00017 -3.12506 D16 -1.04518 -0.00001 -0.00003 -0.00028 -0.00031 -1.04549 D17 1.08004 0.00000 -0.00002 -0.00018 -0.00020 1.07985 D18 0.00748 0.00002 0.00000 -0.00001 -0.00001 0.00747 D19 -3.14009 -0.00001 0.00001 -0.00004 -0.00004 -3.14013 D20 -3.13649 0.00003 -0.00001 0.00002 0.00001 -3.13649 D21 -0.00088 0.00000 0.00000 -0.00002 -0.00002 -0.00091 D22 -0.00146 -0.00002 0.00001 -0.00005 -0.00004 -0.00150 D23 3.13118 -0.00003 0.00001 -0.00001 0.00000 3.13118 D24 -3.13707 0.00000 0.00000 -0.00001 -0.00001 -3.13708 D25 -0.00444 0.00000 0.00000 0.00003 0.00003 -0.00441 D26 -0.00296 -0.00003 0.00001 0.00006 0.00007 -0.00289 D27 3.11985 -0.00002 0.00001 -0.00002 -0.00002 3.11983 D28 -3.13564 -0.00002 0.00001 0.00003 0.00003 -3.13560 D29 -0.01283 -0.00001 0.00000 -0.00006 -0.00006 -0.01288 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000999 0.001800 YES RMS Displacement 0.000200 0.001200 YES Predicted change in Energy=-1.122041D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3967 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3959 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0859 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3808 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3985 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4243 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0926 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0984 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0989 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3963 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0869 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3971 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0864 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3952 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0864 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.7081 -DE/DX = 0.0 ! ! A2 A(2,1,13) 118.8556 -DE/DX = 0.0 ! ! A3 A(5,1,13) 121.4324 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.8608 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.2933 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.8105 -DE/DX = 0.0 ! ! A7 A(2,3,4) 114.9018 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.4687 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.8545 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.1937 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.1553 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.3907 -DE/DX = 0.0 ! ! A13 A(15,4,16) 108.7233 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.3102 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.6086 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.081 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.6923 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.178 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.1287 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.3606 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0536 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.5839 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.6336 -DE/DX = 0.0 ! ! A24 A(2,8,9) 119.4597 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.8981 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -177.5926 -DE/DX = 0.0001 ! ! D2 D(5,1,2,8) 0.2614 -DE/DX = -0.0001 ! ! D3 D(13,1,2,3) 1.7027 -DE/DX = 0.0001 ! ! D4 D(13,1,2,8) 179.5567 -DE/DX = -0.0001 ! ! D5 D(2,1,5,6) -0.5171 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) 179.6188 -DE/DX = 0.0 ! ! D7 D(13,1,5,6) -179.7937 -DE/DX = 0.0 ! ! D8 D(13,1,5,12) 0.3422 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -108.0 -DE/DX = -0.0005 ! ! D10 D(8,2,3,4) 74.1575 -DE/DX = -0.0004 ! ! D11 D(1,2,8,7) 0.0804 -DE/DX = 0.0001 ! ! D12 D(1,2,8,9) -178.859 -DE/DX = 0.0001 ! ! D13 D(3,2,8,7) 177.892 -DE/DX = -0.0001 ! ! D14 D(3,2,8,9) -1.0474 -DE/DX = -0.0001 ! ! D15 D(2,3,4,14) -179.0432 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -59.8846 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 61.882 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) 0.4286 -DE/DX = 0.0 ! ! D19 D(1,5,6,11) -179.9141 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) -179.7079 -DE/DX = 0.0 ! ! D21 D(12,5,6,11) -0.0506 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.0835 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 179.4032 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) -179.7409 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.2543 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) -0.1696 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) 178.7542 -DE/DX = 0.0 ! ! D28 D(10,7,8,2) -179.6587 -DE/DX = 0.0 ! ! D29 D(10,7,8,9) -0.7349 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01642034 RMS(Int)= 0.00480861 Iteration 2 RMS(Cart)= 0.00017559 RMS(Int)= 0.00480652 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00480652 Iteration 1 RMS(Cart)= 0.00673294 RMS(Int)= 0.00196923 Iteration 2 RMS(Cart)= 0.00275949 RMS(Int)= 0.00219442 Iteration 3 RMS(Cart)= 0.00113068 RMS(Int)= 0.00239610 Iteration 4 RMS(Cart)= 0.00046325 RMS(Int)= 0.00249229 Iteration 5 RMS(Cart)= 0.00018979 RMS(Int)= 0.00253365 Iteration 6 RMS(Cart)= 0.00007775 RMS(Int)= 0.00255091 Iteration 7 RMS(Cart)= 0.00003185 RMS(Int)= 0.00255803 Iteration 8 RMS(Cart)= 0.00001305 RMS(Int)= 0.00256095 Iteration 9 RMS(Cart)= 0.00000535 RMS(Int)= 0.00256215 Iteration 10 RMS(Cart)= 0.00000219 RMS(Int)= 0.00256264 Iteration 11 RMS(Cart)= 0.00000090 RMS(Int)= 0.00256284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125310 -0.647821 -0.293120 2 6 0 0.268756 0.269852 0.683259 3 8 0 1.616921 0.462691 0.911139 4 6 0 2.117760 -0.145884 2.097599 5 6 0 -1.482563 -0.828358 -0.564752 6 6 0 -2.445213 -0.107569 0.144943 7 6 0 -2.044336 0.802695 1.126132 8 6 0 -0.689592 0.994353 1.398943 9 1 0 -0.367323 1.712765 2.147426 10 1 0 -2.788468 1.371890 1.677278 11 1 0 -3.501071 -0.251170 -0.066926 12 1 0 -1.787364 -1.536667 -1.330783 13 1 0 0.638733 -1.197592 -0.834587 14 1 0 3.179789 0.105389 2.149861 15 1 0 1.613061 0.233650 2.996413 16 1 0 2.002462 -1.238223 2.062955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396684 0.000000 3 O 2.391411 1.380820 0.000000 4 C 3.316450 2.364743 1.424391 0.000000 5 C 1.395891 2.414688 3.667678 4.529482 0.000000 6 C 2.421925 2.792465 4.172911 4.963371 1.396388 7 C 2.793015 2.414633 3.683291 4.377967 2.415578 8 C 2.424505 1.398404 2.416738 3.109579 2.794132 9 H 3.403997 2.151831 2.651097 3.103658 3.880332 10 H 3.879963 3.398409 4.563011 5.152803 3.401938 11 H 3.406502 3.878896 5.259282 6.022251 2.157626 12 H 2.151561 3.398162 4.540132 5.379411 1.086926 13 H 1.085908 2.143393 2.600183 3.448379 2.170032 14 H 4.178416 3.263753 2.025995 1.092601 5.475266 15 H 3.823604 2.675658 2.097818 1.098468 4.836594 16 H 3.229098 2.680221 2.090079 1.098954 4.383860 6 7 8 9 10 6 C 0.000000 7 C 1.397146 0.000000 8 C 2.422592 1.395167 0.000000 9 H 3.411918 2.164172 1.086370 0.000000 10 H 2.157470 1.086958 2.150648 2.489815 0.000000 11 H 1.086437 2.157799 3.406540 4.310542 2.486840 12 H 2.157047 3.402218 3.881052 4.967219 4.302365 13 H 3.414433 3.878715 3.399665 4.286575 4.965623 14 H 5.975425 5.368961 4.040575 3.894313 6.119433 15 H 4.971610 4.147085 2.903927 2.613519 4.733833 16 H 4.973827 4.628127 3.559840 3.785677 5.469410 11 12 13 14 15 11 H 0.000000 12 H 2.487293 0.000000 13 H 4.315437 2.499426 0.000000 14 H 7.048061 6.283617 4.130575 0.000000 15 H 5.981090 5.781136 4.204084 1.785423 0.000000 16 H 5.983271 5.096008 3.202679 1.788560 1.785886 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8154356 1.5486177 1.2520771 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9550039361 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.74D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000327 0.012269 0.005281 Rot= 1.000000 0.000559 0.000219 -0.000646 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766590956 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000358894 0.000664665 -0.000608874 2 6 0.000014128 -0.002038449 0.001661622 3 8 0.000302686 0.000802619 -0.000418373 4 6 -0.000159829 0.000185966 0.000021679 5 6 0.000000107 -0.000091201 -0.000083022 6 6 0.000082594 -0.000006485 0.000119902 7 6 -0.000117729 0.000021790 -0.000182591 8 6 0.000279954 0.000454575 -0.000375035 9 1 0.000148551 -0.000044906 0.000000380 10 1 -0.000006073 -0.000024504 0.000003391 11 1 0.000004127 0.000009999 -0.000020877 12 1 -0.000023414 0.000001836 -0.000003066 13 1 -0.000011563 0.000028732 -0.000076509 14 1 0.000021380 -0.000031199 -0.000025440 15 1 -0.000168112 0.000061535 -0.000061526 16 1 -0.000007912 0.000005028 0.000048339 ------------------------------------------------------------------- Cartesian Forces: Max 0.002038449 RMS 0.000442813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000784226 RMS 0.000230046 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 72 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00380 0.01763 0.01812 0.02046 0.02177 Eigenvalues --- 0.02298 0.02458 0.02597 0.02770 0.02917 Eigenvalues --- 0.09896 0.10183 0.11752 0.12139 0.13287 Eigenvalues --- 0.14686 0.15688 0.15973 0.18465 0.19334 Eigenvalues --- 0.20463 0.20653 0.22080 0.22967 0.25452 Eigenvalues --- 0.31819 0.33198 0.33728 0.34501 0.35177 Eigenvalues --- 0.35185 0.35284 0.35405 0.35517 0.37424 Eigenvalues --- 0.39968 0.42283 0.45649 0.47994 0.49164 Eigenvalues --- 0.500281000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.74509116D-05 EMin= 3.80363457D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00550441 RMS(Int)= 0.00003474 Iteration 2 RMS(Cart)= 0.00004776 RMS(Int)= 0.00001445 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001445 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63935 0.00021 0.00000 0.00002 0.00002 2.63937 R2 2.63785 0.00000 0.00000 0.00009 0.00009 2.63794 R3 2.05207 0.00001 0.00000 0.00011 0.00011 2.05218 R4 2.60937 0.00006 0.00000 0.00077 0.00077 2.61015 R5 2.64260 -0.00026 0.00000 -0.00036 -0.00035 2.64225 R6 2.69171 -0.00022 0.00000 0.00007 0.00007 2.69178 R7 2.06472 0.00001 0.00000 0.00003 0.00003 2.06475 R8 2.07580 0.00005 0.00000 0.00017 0.00017 2.07597 R9 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 R10 2.63879 -0.00002 0.00000 -0.00003 -0.00003 2.63876 R11 2.05399 0.00001 0.00000 -0.00002 -0.00002 2.05397 R12 2.64022 -0.00006 0.00000 -0.00010 -0.00010 2.64012 R13 2.05307 0.00000 0.00000 0.00002 0.00002 2.05309 R14 2.63648 0.00011 0.00000 0.00010 0.00010 2.63658 R15 2.05405 -0.00001 0.00000 -0.00002 -0.00002 2.05403 R16 2.05294 0.00002 0.00000 0.00005 0.00005 2.05299 A1 2.08903 0.00005 0.00000 -0.00013 -0.00012 2.08891 A2 2.07454 0.00002 0.00000 0.00066 0.00066 2.07520 A3 2.11954 -0.00006 0.00000 -0.00053 -0.00054 2.11900 A4 2.07442 0.00078 0.00000 0.00399 0.00393 2.07835 A5 2.09997 -0.00004 0.00000 0.00012 0.00009 2.10006 A6 2.10865 -0.00076 0.00000 -0.00441 -0.00446 2.10419 A7 2.00545 -0.00074 0.00000 -0.00391 -0.00391 2.00154 A8 1.85809 0.00005 0.00000 0.00072 0.00072 1.85882 A9 1.95238 -0.00028 0.00000 -0.00195 -0.00195 1.95043 A10 1.94071 0.00009 0.00000 0.00076 0.00076 1.94147 A11 1.90498 0.00013 0.00000 0.00108 0.00108 1.90606 A12 1.90931 0.00000 0.00000 -0.00014 -0.00014 1.90917 A13 1.89761 0.00001 0.00000 -0.00041 -0.00041 1.89720 A14 2.09977 -0.00008 0.00000 -0.00011 -0.00011 2.09966 A15 2.08758 0.00007 0.00000 0.00018 0.00018 2.08777 A16 2.09583 0.00001 0.00000 -0.00007 -0.00007 2.09576 A17 2.08912 0.00004 0.00000 0.00037 0.00036 2.08948 A18 2.09745 -0.00002 0.00000 -0.00026 -0.00026 2.09719 A19 2.09661 -0.00002 0.00000 -0.00012 -0.00011 2.09650 A20 2.10068 0.00001 0.00000 -0.00045 -0.00045 2.10023 A21 2.09536 -0.00001 0.00000 0.00002 0.00002 2.09538 A22 2.08711 0.00001 0.00000 0.00043 0.00043 2.08754 A23 2.08773 0.00002 0.00000 0.00028 0.00029 2.08802 A24 2.08509 -0.00017 0.00000 -0.00188 -0.00188 2.08321 A25 2.11019 0.00015 0.00000 0.00162 0.00162 2.11181 D1 -3.10951 0.00035 0.00000 0.00861 0.00865 -3.10086 D2 0.01364 -0.00032 0.00000 -0.00974 -0.00975 0.00389 D3 0.01846 0.00037 0.00000 0.00899 0.00902 0.02748 D4 -3.14158 -0.00030 0.00000 -0.00937 -0.00938 3.13223 D5 -0.01258 0.00014 0.00000 0.00476 0.00476 -0.00782 D6 3.13252 0.00008 0.00000 0.00223 0.00223 3.13475 D7 -3.14018 0.00012 0.00000 0.00436 0.00437 -3.13581 D8 0.00491 0.00006 0.00000 0.00184 0.00184 0.00676 D9 -1.82213 -0.00076 0.00000 0.00000 0.00000 -1.82212 D10 1.33801 -0.00009 0.00000 0.01840 0.01840 1.35641 D11 -0.00775 0.00030 0.00000 0.00871 0.00871 0.00096 D12 -3.12955 0.00026 0.00000 0.00710 0.00709 -3.12246 D13 3.11504 -0.00037 0.00000 -0.00992 -0.00988 3.10516 D14 -0.00677 -0.00041 0.00000 -0.01153 -0.01149 -0.01826 D15 -3.12506 0.00001 0.00000 0.00223 0.00223 -3.12283 D16 -1.04552 0.00005 0.00000 0.00289 0.00289 -1.04263 D17 1.07986 -0.00007 0.00000 0.00153 0.00153 1.08139 D18 0.00564 0.00007 0.00000 0.00122 0.00122 0.00686 D19 -3.13955 -0.00004 0.00000 -0.00154 -0.00155 -3.14110 D20 -3.13947 0.00013 0.00000 0.00375 0.00376 -3.13571 D21 -0.00148 0.00002 0.00000 0.00099 0.00100 -0.00049 D22 0.00030 -0.00009 0.00000 -0.00226 -0.00226 -0.00196 D23 3.13419 -0.00010 0.00000 -0.00289 -0.00288 3.13130 D24 -3.13769 0.00001 0.00000 0.00050 0.00050 -3.13719 D25 -0.00380 0.00001 0.00000 -0.00013 -0.00012 -0.00392 D26 0.00075 -0.00009 0.00000 -0.00268 -0.00267 -0.00193 D27 3.12226 -0.00005 0.00000 -0.00109 -0.00107 3.12119 D28 -3.13318 -0.00008 0.00000 -0.00205 -0.00205 -3.13523 D29 -0.01167 -0.00005 0.00000 -0.00046 -0.00045 -0.01212 Item Value Threshold Converged? Maximum Force 0.000784 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.020875 0.001800 NO RMS Displacement 0.005511 0.001200 NO Predicted change in Energy=-1.874954D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126194 -0.650294 -0.290840 2 6 0 0.267731 0.263852 0.688914 3 8 0 1.615167 0.467285 0.914367 4 6 0 2.119576 -0.146025 2.096914 5 6 0 -1.483498 -0.829841 -0.563116 6 6 0 -2.445778 -0.107401 0.145366 7 6 0 -2.044934 0.804562 1.124912 8 6 0 -0.690104 0.994135 1.399023 9 1 0 -0.365609 1.714035 2.145149 10 1 0 -2.788923 1.376831 1.673037 11 1 0 -3.501559 -0.249282 -0.068103 12 1 0 -1.788587 -1.536832 -1.330233 13 1 0 0.637452 -1.198648 -0.834416 14 1 0 3.179394 0.113621 2.153361 15 1 0 1.608604 0.223043 2.996648 16 1 0 2.013508 -1.239038 2.054796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396696 0.000000 3 O 2.394545 1.381230 0.000000 4 C 3.316495 2.362158 1.424428 0.000000 5 C 1.395939 2.414653 3.669771 4.530509 0.000000 6 C 2.421875 2.792205 4.172877 4.965127 1.396371 7 C 2.793300 2.414722 3.681634 4.380816 2.415766 8 C 2.424413 1.398219 2.413863 3.111481 2.793986 9 H 3.403148 2.150528 2.644368 3.104560 3.880166 10 H 3.880229 3.398581 4.560577 5.156755 3.402047 11 H 3.406393 3.878651 5.259239 6.024543 2.157465 12 H 2.151706 3.398215 4.543154 5.380838 1.086914 13 H 1.085966 2.143860 2.605667 3.449261 2.169804 14 H 4.181458 3.262660 2.026571 1.092619 5.478314 15 H 3.818353 2.669315 2.096566 1.098556 4.831313 16 H 3.229079 2.678068 2.090644 1.098955 4.387478 6 7 8 9 10 6 C 0.000000 7 C 1.397091 0.000000 8 C 2.422278 1.395220 0.000000 9 H 3.412311 2.165216 1.086396 0.000000 10 H 2.157422 1.086946 2.150949 2.491797 0.000000 11 H 1.086449 2.157691 3.406292 4.311297 2.486697 12 H 2.156981 3.402290 3.880888 4.967019 4.302294 13 H 3.414250 3.879048 3.399846 4.285751 4.965930 14 H 5.976910 5.369237 4.039473 3.889529 6.119413 15 H 4.967597 4.146071 2.903626 2.616414 4.735126 16 H 4.981140 4.638097 3.567439 3.793283 5.481957 11 12 13 14 15 11 H 0.000000 12 H 2.486971 0.000000 13 H 4.315083 2.499173 0.000000 14 H 7.049945 6.288104 4.136463 0.000000 15 H 5.977421 5.775809 4.200166 1.786194 0.000000 16 H 5.991851 5.099316 3.200423 1.788489 1.785697 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8196257 1.5479226 1.2516136 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9481761238 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.73D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000675 -0.000842 0.002183 Rot= 1.000000 0.000203 0.000054 -0.000039 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766609573 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006188 0.000215077 -0.000213926 2 6 -0.000033074 -0.000210348 0.000374084 3 8 0.000082027 -0.000239191 -0.000292503 4 6 -0.000060248 0.000233845 0.000141363 5 6 0.000015985 -0.000000597 -0.000003925 6 6 -0.000004337 0.000005419 0.000003955 7 6 -0.000005543 -0.000004876 -0.000014515 8 6 0.000005092 0.000001105 0.000004436 9 1 -0.000007485 -0.000007243 -0.000003624 10 1 -0.000002411 -0.000005860 -0.000000841 11 1 0.000002246 -0.000004046 -0.000001626 12 1 0.000003879 -0.000000026 -0.000003199 13 1 -0.000000876 0.000001176 -0.000000804 14 1 0.000000106 0.000004255 0.000004320 15 1 0.000006439 0.000007822 0.000007380 16 1 0.000004388 0.000003490 -0.000000574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374084 RMS 0.000102695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000413450 RMS 0.000064861 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 72 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.86D-05 DEPred=-1.87D-05 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 3.48D-02 DXNew= 6.1328D-01 1.0436D-01 Trust test= 9.93D-01 RLast= 3.48D-02 DXMaxT set to 3.65D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00381 0.01763 0.01812 0.02046 0.02176 Eigenvalues --- 0.02302 0.02457 0.02588 0.02770 0.02909 Eigenvalues --- 0.09903 0.10181 0.11756 0.12137 0.13289 Eigenvalues --- 0.14688 0.15688 0.15972 0.18483 0.19336 Eigenvalues --- 0.20485 0.20656 0.22100 0.23095 0.25486 Eigenvalues --- 0.31789 0.33198 0.33728 0.34500 0.35177 Eigenvalues --- 0.35185 0.35284 0.35407 0.35520 0.37430 Eigenvalues --- 0.39985 0.42283 0.45661 0.47984 0.49195 Eigenvalues --- 0.500351000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.94277653D-08 EMin= 3.80964337D-03 Quartic linear search produced a step of -0.00573. Iteration 1 RMS(Cart)= 0.00042096 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63937 0.00001 0.00000 0.00004 0.00004 2.63941 R2 2.63794 -0.00001 0.00000 -0.00003 -0.00003 2.63791 R3 2.05218 0.00000 0.00000 0.00000 0.00000 2.05217 R4 2.61015 0.00001 0.00000 -0.00001 -0.00001 2.61013 R5 2.64225 0.00000 0.00000 -0.00002 -0.00002 2.64223 R6 2.69178 0.00000 0.00000 -0.00003 -0.00003 2.69175 R7 2.06475 0.00000 0.00000 0.00001 0.00001 2.06476 R8 2.07597 0.00000 0.00000 0.00002 0.00002 2.07599 R9 2.07672 0.00000 0.00000 -0.00001 -0.00001 2.07672 R10 2.63876 0.00000 0.00000 0.00002 0.00002 2.63878 R11 2.05397 0.00000 0.00000 0.00000 0.00000 2.05397 R12 2.64012 -0.00001 0.00000 -0.00003 -0.00003 2.64009 R13 2.05309 0.00000 0.00000 0.00000 0.00000 2.05309 R14 2.63658 0.00001 0.00000 0.00002 0.00002 2.63661 R15 2.05403 0.00000 0.00000 0.00000 0.00000 2.05403 R16 2.05299 -0.00001 0.00000 -0.00002 -0.00002 2.05297 A1 2.08891 0.00001 0.00000 0.00001 0.00001 2.08892 A2 2.07520 0.00000 0.00000 0.00001 0.00001 2.07521 A3 2.11900 -0.00001 0.00000 -0.00003 -0.00003 2.11897 A4 2.07835 -0.00001 -0.00002 -0.00002 -0.00004 2.07831 A5 2.10006 -0.00001 0.00000 -0.00002 -0.00002 2.10004 A6 2.10419 0.00001 0.00003 0.00003 0.00006 2.10424 A7 2.00154 0.00006 0.00002 0.00018 0.00020 2.00174 A8 1.85882 0.00000 0.00000 -0.00004 -0.00004 1.85878 A9 1.95043 0.00001 0.00001 0.00003 0.00005 1.95047 A10 1.94147 0.00000 0.00000 0.00003 0.00002 1.94149 A11 1.90606 -0.00001 -0.00001 -0.00007 -0.00008 1.90598 A12 1.90917 0.00000 0.00000 -0.00001 -0.00001 1.90916 A13 1.89720 0.00001 0.00000 0.00005 0.00005 1.89725 A14 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A15 2.08777 0.00000 0.00000 0.00000 0.00000 2.08776 A16 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A17 2.08948 0.00000 0.00000 -0.00001 -0.00001 2.08946 A18 2.09719 0.00000 0.00000 0.00001 0.00001 2.09720 A19 2.09650 0.00000 0.00000 0.00001 0.00001 2.09650 A20 2.10023 0.00000 0.00000 0.00002 0.00002 2.10025 A21 2.09538 0.00000 0.00000 -0.00001 -0.00001 2.09537 A22 2.08754 0.00000 0.00000 -0.00001 -0.00001 2.08753 A23 2.08802 0.00000 0.00000 0.00000 0.00000 2.08801 A24 2.08321 0.00000 0.00001 0.00001 0.00002 2.08323 A25 2.11181 0.00000 -0.00001 -0.00001 -0.00001 2.11180 D1 -3.10086 0.00007 -0.00005 0.00014 0.00009 -3.10077 D2 0.00389 -0.00006 0.00006 0.00001 0.00006 0.00395 D3 0.02748 0.00008 -0.00005 0.00011 0.00006 0.02754 D4 3.13223 -0.00005 0.00005 -0.00002 0.00004 3.13226 D5 -0.00782 0.00002 -0.00003 0.00001 -0.00002 -0.00784 D6 3.13475 0.00002 -0.00001 0.00000 -0.00001 3.13474 D7 -3.13581 0.00002 -0.00003 0.00003 0.00001 -3.13581 D8 0.00676 0.00001 -0.00001 0.00003 0.00002 0.00677 D9 -1.82212 -0.00041 0.00000 0.00000 0.00000 -1.82212 D10 1.35641 -0.00028 -0.00011 0.00013 0.00003 1.35643 D11 0.00096 0.00006 -0.00005 -0.00002 -0.00007 0.00089 D12 -3.12246 0.00005 -0.00004 -0.00003 -0.00007 -3.12253 D13 3.10516 -0.00007 0.00006 -0.00015 -0.00010 3.10506 D14 -0.01826 -0.00008 0.00007 -0.00017 -0.00010 -0.01836 D15 -3.12283 0.00000 -0.00001 -0.00091 -0.00093 -3.12376 D16 -1.04263 -0.00001 -0.00002 -0.00101 -0.00102 -1.04365 D17 1.08139 0.00000 -0.00001 -0.00089 -0.00090 1.08049 D18 0.00686 0.00001 -0.00001 0.00000 -0.00001 0.00685 D19 -3.14110 0.00000 0.00001 0.00002 0.00003 -3.14107 D20 -3.13571 0.00002 -0.00002 0.00000 -0.00002 -3.13573 D21 -0.00049 0.00000 -0.00001 0.00002 0.00002 -0.00047 D22 -0.00196 -0.00001 0.00001 -0.00001 0.00000 -0.00196 D23 3.13130 -0.00002 0.00002 0.00005 0.00007 3.13137 D24 -3.13719 0.00000 0.00000 -0.00003 -0.00004 -3.13723 D25 -0.00392 0.00000 0.00000 0.00003 0.00003 -0.00390 D26 -0.00193 -0.00002 0.00002 0.00002 0.00004 -0.00189 D27 3.12119 -0.00002 0.00001 0.00004 0.00004 3.12123 D28 -3.13523 -0.00002 0.00001 -0.00004 -0.00003 -3.13526 D29 -0.01212 -0.00001 0.00000 -0.00002 -0.00002 -0.01214 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001867 0.001800 NO RMS Displacement 0.000421 0.001200 YES Predicted change in Energy=-1.542293D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126220 -0.650272 -0.290797 2 6 0 0.267639 0.263843 0.689040 3 8 0 1.615063 0.467280 0.914514 4 6 0 2.119729 -0.145984 2.096956 5 6 0 -1.483483 -0.829794 -0.563215 6 6 0 -2.445838 -0.107384 0.145216 7 6 0 -2.045073 0.804499 1.124848 8 6 0 -0.690260 0.994049 1.399121 9 1 0 -0.365861 1.713868 2.145352 10 1 0 -2.789110 1.376699 1.672978 11 1 0 -3.501599 -0.249261 -0.068343 12 1 0 -1.788499 -1.536748 -1.330395 13 1 0 0.637456 -1.198609 -0.834344 14 1 0 3.179746 0.113014 2.152693 15 1 0 1.609592 0.223741 2.996906 16 1 0 2.012961 -1.238940 2.055251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396715 0.000000 3 O 2.394527 1.381223 0.000000 4 C 3.316618 2.362292 1.424412 0.000000 5 C 1.395924 2.414666 3.669750 4.530700 0.000000 6 C 2.421872 2.792223 4.172885 4.965398 1.396380 7 C 2.793279 2.414720 3.681650 4.381095 2.415752 8 C 2.424408 1.398207 2.413885 3.111702 2.793988 9 H 3.403147 2.150520 2.644428 3.104763 3.880159 10 H 3.880208 3.398573 4.560598 5.157037 3.402034 11 H 3.406388 3.878667 5.259245 6.024825 2.157478 12 H 2.151692 3.398228 4.543124 5.381005 1.086915 13 H 1.085964 2.143882 2.605649 3.449301 2.169773 14 H 4.181227 3.262729 2.026531 1.092622 5.478207 15 H 3.819153 2.669961 2.096592 1.098566 4.832340 16 H 3.229019 2.677880 2.090644 1.098950 4.387355 6 7 8 9 10 6 C 0.000000 7 C 1.397076 0.000000 8 C 2.422289 1.395232 0.000000 9 H 3.412302 2.165209 1.086386 0.000000 10 H 2.157405 1.086946 2.150952 2.491778 0.000000 11 H 1.086448 2.157680 3.406302 4.311284 2.486681 12 H 2.156989 3.402277 3.880891 4.967013 4.302284 13 H 3.414236 3.879025 3.399844 4.285762 4.965907 14 H 5.977101 5.369670 4.039931 3.890260 6.119990 15 H 4.968731 4.147102 2.904412 2.616875 4.736104 16 H 4.980917 4.637772 3.567092 3.792886 5.481568 11 12 13 14 15 11 H 0.000000 12 H 2.486988 0.000000 13 H 4.315066 2.499132 0.000000 14 H 7.050150 6.287852 4.135938 0.000000 15 H 5.978608 5.776840 4.200786 1.786153 0.000000 16 H 5.991618 5.099254 3.200532 1.788481 1.785737 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8198941 1.5478285 1.2515394 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9454157369 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.73D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000039 0.000047 0.000038 Rot= 1.000000 -0.000016 0.000011 -0.000009 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766609591 A.U. after 6 cycles NFock= 6 Conv=0.74D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001729 0.000222928 -0.000209562 2 6 -0.000031808 -0.000227249 0.000375270 3 8 0.000089991 -0.000232204 -0.000307686 4 6 -0.000062704 0.000239521 0.000149357 5 6 0.000004850 -0.000000898 -0.000002702 6 6 0.000000341 -0.000001078 -0.000001075 7 6 -0.000001540 -0.000001880 -0.000003623 8 6 -0.000002104 -0.000000112 0.000001319 9 1 -0.000004587 -0.000001743 0.000000096 10 1 -0.000002506 -0.000004068 -0.000001205 11 1 0.000001529 -0.000003490 -0.000002963 12 1 0.000003738 0.000000199 -0.000003073 13 1 0.000002191 0.000002165 -0.000000309 14 1 -0.000000675 0.000003280 0.000003443 15 1 -0.000000752 0.000001729 0.000002299 16 1 0.000002307 0.000002900 0.000000414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375270 RMS 0.000104842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000414679 RMS 0.000064546 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 72 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.76D-08 DEPred=-1.54D-08 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.69D-03 DXMaxT set to 3.65D-01 ITU= 0 1 0 Eigenvalues --- 0.00413 0.01760 0.01814 0.02046 0.02173 Eigenvalues --- 0.02287 0.02458 0.02570 0.02768 0.02884 Eigenvalues --- 0.09759 0.10170 0.11732 0.12131 0.13238 Eigenvalues --- 0.14642 0.15693 0.15968 0.18095 0.19062 Eigenvalues --- 0.19628 0.20657 0.21476 0.22180 0.25403 Eigenvalues --- 0.31826 0.33165 0.33727 0.34496 0.35176 Eigenvalues --- 0.35185 0.35273 0.35387 0.35471 0.37521 Eigenvalues --- 0.39769 0.42283 0.45284 0.47839 0.48573 Eigenvalues --- 0.496331000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.16716 -0.16716 Iteration 1 RMS(Cart)= 0.00006953 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63941 0.00000 0.00001 0.00000 0.00001 2.63942 R2 2.63791 0.00000 0.00000 0.00000 -0.00001 2.63791 R3 2.05217 0.00000 0.00000 0.00000 0.00000 2.05217 R4 2.61013 0.00001 0.00000 0.00001 0.00001 2.61014 R5 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R6 2.69175 0.00000 0.00000 -0.00001 -0.00002 2.69173 R7 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R8 2.07599 0.00000 0.00000 0.00000 0.00000 2.07599 R9 2.07672 0.00000 0.00000 0.00000 0.00000 2.07671 R10 2.63878 0.00000 0.00000 0.00000 0.00000 2.63878 R11 2.05397 0.00000 0.00000 0.00000 0.00000 2.05397 R12 2.64009 0.00000 0.00000 0.00000 -0.00001 2.64009 R13 2.05309 0.00000 0.00000 0.00000 0.00000 2.05309 R14 2.63661 0.00000 0.00000 0.00000 0.00000 2.63661 R15 2.05403 0.00000 0.00000 0.00000 0.00000 2.05403 R16 2.05297 0.00000 0.00000 0.00000 0.00000 2.05297 A1 2.08892 0.00000 0.00000 0.00000 0.00000 2.08893 A2 2.07521 0.00000 0.00000 0.00000 0.00001 2.07521 A3 2.11897 0.00000 0.00000 0.00000 -0.00001 2.11897 A4 2.07831 0.00000 -0.00001 0.00000 -0.00001 2.07830 A5 2.10004 -0.00001 0.00000 0.00000 0.00000 2.10004 A6 2.10424 0.00000 0.00001 0.00000 0.00001 2.10425 A7 2.00174 0.00001 0.00003 0.00004 0.00007 2.00181 A8 1.85878 0.00000 -0.00001 0.00000 -0.00001 1.85877 A9 1.95047 0.00000 0.00001 0.00000 0.00001 1.95048 A10 1.94149 0.00000 0.00000 0.00000 0.00001 1.94150 A11 1.90598 0.00000 -0.00001 0.00000 -0.00001 1.90597 A12 1.90916 0.00000 0.00000 -0.00001 -0.00001 1.90914 A13 1.89725 0.00000 0.00001 0.00001 0.00002 1.89727 A14 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A15 2.08776 0.00000 0.00000 0.00000 0.00000 2.08777 A16 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A17 2.08946 0.00000 0.00000 0.00000 0.00000 2.08946 A18 2.09720 0.00000 0.00000 0.00000 0.00000 2.09720 A19 2.09650 0.00000 0.00000 0.00000 0.00000 2.09650 A20 2.10025 0.00000 0.00000 0.00000 0.00000 2.10026 A21 2.09537 0.00000 0.00000 0.00000 0.00000 2.09537 A22 2.08753 0.00000 0.00000 0.00000 0.00000 2.08753 A23 2.08801 0.00000 0.00000 0.00000 0.00000 2.08801 A24 2.08323 0.00000 0.00000 0.00001 0.00001 2.08324 A25 2.11180 0.00000 0.00000 -0.00001 -0.00001 2.11179 D1 -3.10077 0.00007 0.00001 0.00003 0.00005 -3.10072 D2 0.00395 -0.00006 0.00001 -0.00001 0.00000 0.00395 D3 0.02754 0.00008 0.00001 0.00003 0.00004 0.02758 D4 3.13226 -0.00005 0.00001 -0.00002 -0.00001 3.13225 D5 -0.00784 0.00002 0.00000 0.00000 0.00000 -0.00784 D6 3.13474 0.00002 0.00000 -0.00001 -0.00001 3.13473 D7 -3.13581 0.00002 0.00000 0.00001 0.00001 -3.13580 D8 0.00677 0.00001 0.00000 0.00000 0.00000 0.00677 D9 -1.82212 -0.00041 0.00000 0.00000 0.00000 -1.82212 D10 1.35643 -0.00029 0.00000 0.00005 0.00005 1.35648 D11 0.00089 0.00006 -0.00001 0.00001 0.00000 0.00089 D12 -3.12253 0.00005 -0.00001 0.00002 0.00001 -3.12252 D13 3.10506 -0.00007 -0.00002 -0.00004 -0.00005 3.10501 D14 -0.01836 -0.00008 -0.00002 -0.00002 -0.00004 -0.01840 D15 -3.12376 0.00000 -0.00015 0.00017 0.00001 -3.12375 D16 -1.04365 0.00000 -0.00017 0.00017 0.00000 -1.04365 D17 1.08049 0.00000 -0.00015 0.00018 0.00003 1.08052 D18 0.00685 0.00001 0.00000 0.00001 0.00001 0.00686 D19 -3.14107 0.00000 0.00000 0.00000 0.00001 -3.14106 D20 -3.13573 0.00002 0.00000 0.00002 0.00001 -3.13572 D21 -0.00047 0.00000 0.00000 0.00001 0.00002 -0.00045 D22 -0.00196 -0.00001 0.00000 -0.00001 -0.00001 -0.00197 D23 3.13137 -0.00002 0.00001 0.00000 0.00001 3.13138 D24 -3.13723 0.00000 -0.00001 -0.00001 -0.00001 -3.13724 D25 -0.00390 0.00000 0.00000 0.00000 0.00000 -0.00389 D26 -0.00189 -0.00002 0.00001 0.00000 0.00001 -0.00188 D27 3.12123 -0.00002 0.00001 -0.00001 -0.00001 3.12122 D28 -3.13526 -0.00002 0.00000 0.00000 -0.00001 -3.13527 D29 -0.01214 -0.00001 0.00000 -0.00002 -0.00002 -0.01216 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000269 0.001800 YES RMS Displacement 0.000070 0.001200 YES Predicted change in Energy=-9.474779D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3967 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3959 -DE/DX = 0.0 ! ! R3 R(1,13) 1.086 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3812 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3982 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4244 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0926 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0986 -DE/DX = 0.0 ! ! R9 R(4,16) 1.099 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3964 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0869 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3971 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0864 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3952 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0864 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.6864 -DE/DX = 0.0 ! ! A2 A(2,1,13) 118.9007 -DE/DX = 0.0 ! ! A3 A(5,1,13) 121.4083 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.0783 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.3234 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.5642 -DE/DX = 0.0 ! ! A7 A(2,3,4) 114.6912 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.5 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.7539 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.2394 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.2047 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.3866 -DE/DX = 0.0 ! ! A13 A(15,4,16) 108.7046 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.3015 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.6201 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0784 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.7173 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.1608 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.1209 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.3356 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0561 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.6066 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.6343 -DE/DX = 0.0 ! ! A24 A(2,8,9) 119.3601 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.9972 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -177.6611 -DE/DX = 0.0001 ! ! D2 D(5,1,2,8) 0.2264 -DE/DX = -0.0001 ! ! D3 D(13,1,2,3) 1.578 -DE/DX = 0.0001 ! ! D4 D(13,1,2,8) 179.4654 -DE/DX = -0.0001 ! ! D5 D(2,1,5,6) -0.449 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) 179.6074 -DE/DX = 0.0 ! ! D7 D(13,1,5,6) -179.6684 -DE/DX = 0.0 ! ! D8 D(13,1,5,12) 0.388 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -104.4 -DE/DX = -0.0004 ! ! D10 D(8,2,3,4) 77.7178 -DE/DX = -0.0003 ! ! D11 D(1,2,8,7) 0.051 -DE/DX = 0.0001 ! ! D12 D(1,2,8,9) -178.9078 -DE/DX = 0.0001 ! ! D13 D(3,2,8,7) 177.9068 -DE/DX = -0.0001 ! ! D14 D(3,2,8,9) -1.052 -DE/DX = -0.0001 ! ! D15 D(2,3,4,14) -178.9783 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -59.7968 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 61.9073 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) 0.3925 -DE/DX = 0.0 ! ! D19 D(1,5,6,11) -179.9701 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) -179.6642 -DE/DX = 0.0 ! ! D21 D(12,5,6,11) -0.0268 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.1124 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 179.4143 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) -179.75 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.2232 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) -0.1082 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) 178.8332 -DE/DX = 0.0 ! ! D28 D(10,7,8,2) -179.6371 -DE/DX = 0.0 ! ! D29 D(10,7,8,9) -0.6957 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01643083 RMS(Int)= 0.00480903 Iteration 2 RMS(Cart)= 0.00017483 RMS(Int)= 0.00480694 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00480694 Iteration 1 RMS(Cart)= 0.00673640 RMS(Int)= 0.00196969 Iteration 2 RMS(Cart)= 0.00276113 RMS(Int)= 0.00219494 Iteration 3 RMS(Cart)= 0.00113149 RMS(Int)= 0.00239672 Iteration 4 RMS(Cart)= 0.00046364 RMS(Int)= 0.00249297 Iteration 5 RMS(Cart)= 0.00018998 RMS(Int)= 0.00253437 Iteration 6 RMS(Cart)= 0.00007784 RMS(Int)= 0.00255164 Iteration 7 RMS(Cart)= 0.00003190 RMS(Int)= 0.00255877 Iteration 8 RMS(Cart)= 0.00001307 RMS(Int)= 0.00256170 Iteration 9 RMS(Cart)= 0.00000536 RMS(Int)= 0.00256290 Iteration 10 RMS(Cart)= 0.00000219 RMS(Int)= 0.00256339 Iteration 11 RMS(Cart)= 0.00000090 RMS(Int)= 0.00256360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.119425 -0.643952 -0.273675 2 6 0 0.265254 0.288589 0.692293 3 8 0 1.610496 0.494889 0.927999 4 6 0 2.119678 -0.162568 2.084544 5 6 0 -1.474631 -0.835640 -0.548064 6 6 0 -2.443844 -0.110037 0.147775 7 6 0 -2.052195 0.815643 1.118200 8 6 0 -0.699523 1.017371 1.394365 9 1 0 -0.382157 1.746180 2.134876 10 1 0 -2.801755 1.388230 1.658348 11 1 0 -3.498006 -0.261800 -0.066905 12 1 0 -1.772734 -1.555308 -1.306098 13 1 0 0.649504 -1.195993 -0.805959 14 1 0 3.177175 0.103743 2.152499 15 1 0 1.605217 0.164496 2.998519 16 1 0 2.023187 -1.253843 1.997064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396677 0.000000 3 O 2.394495 1.381229 0.000000 4 C 3.287325 2.362369 1.424469 0.000000 5 C 1.395928 2.414451 3.669751 4.505852 0.000000 6 C 2.421902 2.791885 4.172813 4.957778 1.396447 7 C 2.793445 2.414488 3.681625 4.392634 2.415937 8 C 2.424637 1.398150 2.413851 3.133129 2.794185 9 H 3.403363 2.150525 2.644419 3.147226 3.880394 10 H 3.880383 3.398385 4.560640 5.177559 3.402221 11 H 3.406406 3.878329 5.259202 6.016389 2.157511 12 H 2.151719 3.398076 4.543208 5.346685 1.086924 13 H 1.085969 2.143920 2.605609 3.403584 2.169865 14 H 4.160882 3.262768 2.026544 1.092630 5.460291 15 H 3.786190 2.670127 2.096722 1.098632 4.802498 16 H 3.181039 2.678031 2.090760 1.099019 4.345952 6 7 8 9 10 6 C 0.000000 7 C 1.397140 0.000000 8 C 2.422332 1.395235 0.000000 9 H 3.412429 2.165307 1.086389 0.000000 10 H 2.157484 1.086949 2.150954 2.491920 0.000000 11 H 1.086451 2.157713 3.406331 4.311419 2.486737 12 H 2.157068 3.402459 3.881103 4.967276 4.302469 13 H 3.414340 3.879207 3.400041 4.285933 4.966106 14 H 5.971640 5.378000 4.054414 3.920046 6.135284 15 H 4.959538 4.163683 2.934712 2.682771 4.766025 16 H 4.968152 4.654451 3.596500 3.847702 5.511384 11 12 13 14 15 11 H 0.000000 12 H 2.487031 0.000000 13 H 4.315177 2.499297 0.000000 14 H 7.043963 6.262263 4.102549 0.000000 15 H 5.968369 5.735679 4.151912 1.786195 0.000000 16 H 5.977264 5.040910 3.122065 1.788543 1.785860 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8066191 1.5491147 1.2546840 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9843473347 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.74D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000289 0.011855 0.005830 Rot= 1.000000 0.000562 0.000264 -0.000602 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766552698 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000370570 0.000589836 -0.000584051 2 6 0.000060665 -0.001926286 0.001594137 3 8 0.000215823 0.000836696 -0.000334424 4 6 -0.000132193 0.000109946 -0.000007813 5 6 0.000028105 -0.000093541 -0.000072796 6 6 0.000063670 0.000008166 0.000129135 7 6 -0.000114853 0.000014407 -0.000202557 8 6 0.000279392 0.000464115 -0.000380524 9 1 0.000130045 -0.000060724 -0.000004737 10 1 -0.000003983 -0.000024743 0.000006053 11 1 0.000003877 0.000008462 -0.000019167 12 1 -0.000022602 0.000002613 -0.000002981 13 1 -0.000013469 0.000024032 -0.000079801 14 1 0.000018863 -0.000030140 -0.000030903 15 1 -0.000138971 0.000070370 -0.000060979 16 1 -0.000003797 0.000006789 0.000051407 ------------------------------------------------------------------- Cartesian Forces: Max 0.001926286 RMS 0.000422310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000737446 RMS 0.000209667 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 73 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00413 0.01760 0.01814 0.02046 0.02173 Eigenvalues --- 0.02287 0.02457 0.02570 0.02768 0.02884 Eigenvalues --- 0.09759 0.10170 0.11731 0.12131 0.13236 Eigenvalues --- 0.14642 0.15693 0.15968 0.18092 0.19061 Eigenvalues --- 0.19624 0.20656 0.21471 0.22180 0.25412 Eigenvalues --- 0.31825 0.33165 0.33727 0.34496 0.35176 Eigenvalues --- 0.35185 0.35273 0.35387 0.35471 0.37521 Eigenvalues --- 0.39767 0.42284 0.45281 0.47839 0.48575 Eigenvalues --- 0.496321000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.55357565D-05 EMin= 4.13078859D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00412292 RMS(Int)= 0.00002380 Iteration 2 RMS(Cart)= 0.00003614 RMS(Int)= 0.00001373 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001373 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63934 0.00023 0.00000 0.00015 0.00016 2.63949 R2 2.63792 -0.00002 0.00000 -0.00002 -0.00002 2.63790 R3 2.05218 0.00002 0.00000 0.00011 0.00011 2.05229 R4 2.61014 0.00004 0.00000 0.00058 0.00058 2.61072 R5 2.64212 -0.00025 0.00000 -0.00041 -0.00041 2.64171 R6 2.69186 -0.00020 0.00000 0.00005 0.00005 2.69191 R7 2.06477 0.00001 0.00000 0.00003 0.00003 2.06480 R8 2.07611 0.00003 0.00000 0.00019 0.00019 2.07630 R9 2.07685 -0.00001 0.00000 -0.00005 -0.00005 2.07680 R10 2.63890 -0.00001 0.00000 0.00004 0.00004 2.63894 R11 2.05399 0.00001 0.00000 -0.00002 -0.00002 2.05397 R12 2.64021 -0.00007 0.00000 -0.00019 -0.00019 2.64002 R13 2.05309 0.00000 0.00000 0.00002 0.00002 2.05311 R14 2.63661 0.00011 0.00000 0.00017 0.00017 2.63678 R15 2.05404 -0.00001 0.00000 -0.00002 -0.00002 2.05401 R16 2.05298 -0.00001 0.00000 -0.00002 -0.00002 2.05296 A1 2.08866 0.00005 0.00000 -0.00007 -0.00007 2.08859 A2 2.07532 0.00002 0.00000 0.00066 0.00065 2.07597 A3 2.11912 -0.00007 0.00000 -0.00058 -0.00058 2.11853 A4 2.07830 0.00074 0.00000 0.00371 0.00365 2.08195 A5 2.10049 -0.00005 0.00000 0.00004 0.00000 2.10049 A6 2.10426 -0.00070 0.00000 -0.00403 -0.00408 2.10018 A7 2.00177 -0.00059 0.00000 -0.00317 -0.00317 1.99860 A8 1.85872 0.00004 0.00000 0.00053 0.00053 1.85925 A9 1.95052 -0.00026 0.00000 -0.00179 -0.00179 1.94873 A10 1.94151 0.00010 0.00000 0.00087 0.00087 1.94238 A11 1.90595 0.00011 0.00000 0.00079 0.00079 1.90674 A12 1.90916 -0.00001 0.00000 -0.00012 -0.00012 1.90904 A13 1.89728 0.00002 0.00000 -0.00024 -0.00024 1.89704 A14 2.09961 -0.00007 0.00000 -0.00007 -0.00008 2.09953 A15 2.08779 0.00006 0.00000 0.00014 0.00014 2.08793 A16 2.09578 0.00001 0.00000 -0.00006 -0.00006 2.09572 A17 2.08956 0.00003 0.00000 0.00027 0.00027 2.08983 A18 2.09715 -0.00002 0.00000 -0.00022 -0.00022 2.09693 A19 2.09646 -0.00001 0.00000 -0.00006 -0.00006 2.09640 A20 2.10023 0.00002 0.00000 -0.00035 -0.00036 2.09988 A21 2.09541 -0.00002 0.00000 0.00001 0.00001 2.09542 A22 2.08752 0.00000 0.00000 0.00034 0.00034 2.08786 A23 2.08775 0.00002 0.00000 0.00028 0.00028 2.08803 A24 2.08332 -0.00016 0.00000 -0.00174 -0.00175 2.08157 A25 2.11195 0.00013 0.00000 0.00150 0.00150 2.11345 D1 -3.11082 0.00034 0.00000 0.00864 0.00868 -3.10214 D2 0.01302 -0.00031 0.00000 -0.00959 -0.00959 0.00343 D3 0.01623 0.00035 0.00000 0.00901 0.00904 0.02527 D4 3.14007 -0.00029 0.00000 -0.00921 -0.00922 3.13085 D5 -0.01142 0.00013 0.00000 0.00477 0.00478 -0.00665 D6 3.13230 0.00008 0.00000 0.00226 0.00226 3.13456 D7 -3.13810 0.00012 0.00000 0.00437 0.00439 -3.13371 D8 0.00563 0.00006 0.00000 0.00186 0.00187 0.00749 D9 -1.75929 -0.00065 0.00000 0.00000 0.00000 -1.75929 D10 1.40009 -0.00002 0.00000 0.01822 0.01822 1.41831 D11 -0.00820 0.00028 0.00000 0.00848 0.00848 0.00028 D12 -3.13041 0.00024 0.00000 0.00659 0.00658 -3.12383 D13 3.11537 -0.00036 0.00000 -0.00993 -0.00990 3.10547 D14 -0.00684 -0.00039 0.00000 -0.01183 -0.01180 -0.01864 D15 -3.12374 0.00000 0.00000 -0.00344 -0.00344 -3.12718 D16 -1.04368 0.00002 0.00000 -0.00315 -0.00315 -1.04684 D17 1.08053 -0.00007 0.00000 -0.00410 -0.00410 1.07642 D18 0.00504 0.00007 0.00000 0.00110 0.00110 0.00613 D19 -3.14048 -0.00004 0.00000 -0.00152 -0.00152 3.14119 D20 -3.13870 0.00012 0.00000 0.00363 0.00363 -3.13507 D21 -0.00103 0.00002 0.00000 0.00101 0.00101 -0.00002 D22 -0.00018 -0.00009 0.00000 -0.00221 -0.00221 -0.00239 D23 3.13438 -0.00009 0.00000 -0.00261 -0.00261 3.13177 D24 -3.13784 0.00001 0.00000 0.00041 0.00040 -3.13744 D25 -0.00329 0.00001 0.00000 0.00000 0.00001 -0.00328 D26 0.00175 -0.00008 0.00000 -0.00256 -0.00255 -0.00080 D27 3.12363 -0.00004 0.00000 -0.00066 -0.00065 3.12298 D28 -3.13284 -0.00008 0.00000 -0.00215 -0.00215 -3.13500 D29 -0.01096 -0.00004 0.00000 -0.00026 -0.00025 -0.01121 Item Value Threshold Converged? Maximum Force 0.000737 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.012612 0.001800 NO RMS Displacement 0.004137 0.001200 NO Predicted change in Energy=-1.779031D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120273 -0.646077 -0.271177 2 6 0 0.263824 0.282817 0.698651 3 8 0 1.608149 0.499453 0.932083 4 6 0 2.122147 -0.162489 2.083962 5 6 0 -1.475333 -0.836889 -0.546844 6 6 0 -2.444634 -0.109949 0.147513 7 6 0 -2.053499 0.817073 1.116716 8 6 0 -0.700864 1.016826 1.394947 9 1 0 -0.381888 1.746622 2.133775 10 1 0 -2.803197 1.392309 1.653830 11 1 0 -3.498606 -0.260113 -0.069260 12 1 0 -1.773258 -1.555126 -1.306289 13 1 0 0.648530 -1.196508 -0.805428 14 1 0 3.178706 0.107548 2.152069 15 1 0 1.606578 0.158196 2.999690 16 1 0 2.029861 -1.253694 1.991542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396760 0.000000 3 O 2.397398 1.381533 0.000000 4 C 3.287702 2.360244 1.424496 0.000000 5 C 1.395919 2.414469 3.671634 4.507529 0.000000 6 C 2.421857 2.791731 4.172766 4.960654 1.396467 7 C 2.793640 2.414580 3.680033 4.396719 2.416051 8 C 2.424521 1.397934 2.411112 3.136068 2.794032 9 H 3.402535 2.149245 2.638132 3.149187 3.880190 10 H 3.880561 3.398523 4.558299 5.182801 3.402281 11 H 3.406299 3.878188 5.259143 6.019865 2.157404 12 H 2.151787 3.398164 4.545934 5.348591 1.086913 13 H 1.086028 2.144447 2.610765 3.404309 2.169559 14 H 4.162131 3.261853 2.026969 1.092645 5.462249 15 H 3.785161 2.667078 2.095581 1.098730 4.802736 16 H 3.179964 2.674196 2.091368 1.098994 4.347818 6 7 8 9 10 6 C 0.000000 7 C 1.397037 0.000000 8 C 2.422075 1.395326 0.000000 9 H 3.412772 2.166277 1.086377 0.000000 10 H 2.157391 1.086938 2.151235 2.493717 0.000000 11 H 1.086461 2.157593 3.406147 4.312109 2.486591 12 H 2.157040 3.402473 3.880933 4.967041 4.302378 13 H 3.414143 3.879447 3.400200 4.285171 4.966321 14 H 5.973902 5.380646 4.055994 3.919786 6.138568 15 H 4.961768 4.168438 2.938833 2.688290 4.772891 16 H 4.972897 4.661248 3.601118 3.852098 5.520311 11 12 13 14 15 11 H 0.000000 12 H 2.486790 0.000000 13 H 4.314802 2.498905 0.000000 14 H 7.046700 6.264716 4.104770 0.000000 15 H 5.971294 5.735871 4.151145 1.786788 0.000000 16 H 5.983148 5.042843 3.119998 1.788461 1.785768 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8118944 1.5481086 1.2538983 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9680651496 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.72D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000823 -0.000466 0.002429 Rot= 1.000000 0.000100 0.000112 -0.000103 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766570497 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003755 0.000170178 -0.000172454 2 6 -0.000035472 -0.000170763 0.000303452 3 8 0.000081183 -0.000193319 -0.000238159 4 6 -0.000050539 0.000189601 0.000127518 5 6 0.000011957 -0.000001652 -0.000003848 6 6 -0.000002373 0.000001388 0.000000594 7 6 -0.000001036 0.000003297 -0.000008442 8 6 -0.000004816 0.000000888 0.000003278 9 1 -0.000010882 -0.000000872 -0.000003831 10 1 -0.000001532 -0.000003458 -0.000000696 11 1 0.000002278 -0.000004418 -0.000000804 12 1 0.000001029 0.000001415 -0.000003610 13 1 -0.000000698 0.000000219 0.000000225 14 1 0.000000824 0.000001951 0.000001810 15 1 0.000005539 -0.000000190 -0.000000579 16 1 0.000008293 0.000005735 -0.000004455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303452 RMS 0.000083828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000321483 RMS 0.000051089 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 73 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.78D-05 DEPred=-1.78D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.47D-02 DXNew= 6.1328D-01 1.0397D-01 Trust test= 1.00D+00 RLast= 3.47D-02 DXMaxT set to 3.65D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00414 0.01760 0.01814 0.02045 0.02172 Eigenvalues --- 0.02288 0.02449 0.02540 0.02767 0.02872 Eigenvalues --- 0.09769 0.10170 0.11740 0.12131 0.13239 Eigenvalues --- 0.14651 0.15692 0.15968 0.18209 0.19087 Eigenvalues --- 0.19646 0.20657 0.21554 0.22176 0.25440 Eigenvalues --- 0.31857 0.33164 0.33727 0.34496 0.35175 Eigenvalues --- 0.35185 0.35273 0.35390 0.35471 0.37515 Eigenvalues --- 0.39785 0.42286 0.45292 0.47824 0.48631 Eigenvalues --- 0.496201000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.69934232D-08 EMin= 4.13806742D-03 Quartic linear search produced a step of 0.00193. Iteration 1 RMS(Cart)= 0.00045949 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63949 0.00001 0.00000 0.00003 0.00003 2.63953 R2 2.63790 -0.00001 0.00000 -0.00002 -0.00002 2.63788 R3 2.05229 0.00000 0.00000 0.00000 0.00000 2.05229 R4 2.61072 0.00003 0.00000 0.00001 0.00001 2.61073 R5 2.64171 0.00001 0.00000 0.00001 0.00000 2.64172 R6 2.69191 -0.00001 0.00000 -0.00007 -0.00007 2.69184 R7 2.06480 0.00000 0.00000 0.00001 0.00001 2.06481 R8 2.07630 -0.00001 0.00000 -0.00001 -0.00001 2.07629 R9 2.07680 0.00000 0.00000 0.00000 0.00000 2.07679 R10 2.63894 0.00000 0.00000 0.00001 0.00001 2.63895 R11 2.05397 0.00000 0.00000 0.00000 0.00000 2.05397 R12 2.64002 0.00000 0.00000 -0.00002 -0.00002 2.64000 R13 2.05311 0.00000 0.00000 0.00000 0.00000 2.05311 R14 2.63678 0.00000 0.00000 0.00001 0.00001 2.63680 R15 2.05401 0.00000 0.00000 0.00000 0.00000 2.05401 R16 2.05296 -0.00001 0.00000 -0.00002 -0.00002 2.05294 A1 2.08859 0.00001 0.00000 0.00002 0.00002 2.08861 A2 2.07597 0.00000 0.00000 0.00001 0.00001 2.07598 A3 2.11853 -0.00001 0.00000 -0.00003 -0.00003 2.11850 A4 2.08195 -0.00001 0.00001 -0.00004 -0.00003 2.08192 A5 2.10049 -0.00001 0.00000 -0.00003 -0.00003 2.10046 A6 2.10018 0.00002 -0.00001 0.00006 0.00005 2.10023 A7 1.99860 0.00007 -0.00001 0.00035 0.00035 1.99895 A8 1.85925 0.00000 0.00000 -0.00004 -0.00004 1.85922 A9 1.94873 0.00001 0.00000 0.00007 0.00007 1.94879 A10 1.94238 0.00000 0.00000 -0.00001 -0.00001 1.94237 A11 1.90674 0.00000 0.00000 -0.00003 -0.00002 1.90672 A12 1.90904 0.00000 0.00000 -0.00006 -0.00006 1.90898 A13 1.89704 0.00001 0.00000 0.00005 0.00005 1.89709 A14 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A15 2.08793 0.00000 0.00000 0.00001 0.00001 2.08794 A16 2.09572 0.00000 0.00000 -0.00001 -0.00001 2.09571 A17 2.08983 0.00000 0.00000 -0.00001 -0.00001 2.08982 A18 2.09693 0.00000 0.00000 0.00000 0.00000 2.09694 A19 2.09640 0.00000 0.00000 0.00000 0.00000 2.09641 A20 2.09988 0.00000 0.00000 0.00002 0.00002 2.09989 A21 2.09542 0.00000 0.00000 0.00000 0.00000 2.09542 A22 2.08786 0.00000 0.00000 -0.00002 -0.00002 2.08785 A23 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A24 2.08157 0.00001 0.00000 0.00006 0.00006 2.08162 A25 2.11345 -0.00001 0.00000 -0.00006 -0.00006 2.11339 D1 -3.10214 0.00006 0.00002 0.00024 0.00026 -3.10189 D2 0.00343 -0.00005 -0.00002 -0.00002 -0.00004 0.00339 D3 0.02527 0.00006 0.00002 0.00023 0.00025 0.02552 D4 3.13085 -0.00004 -0.00002 -0.00003 -0.00005 3.13080 D5 -0.00665 0.00002 0.00001 0.00001 0.00002 -0.00663 D6 3.13456 0.00001 0.00000 -0.00002 -0.00002 3.13454 D7 -3.13371 0.00001 0.00001 0.00002 0.00003 -3.13368 D8 0.00749 0.00001 0.00000 -0.00001 -0.00001 0.00748 D9 -1.75929 -0.00032 0.00000 0.00000 0.00000 -1.75929 D10 1.41831 -0.00021 0.00004 0.00026 0.00030 1.41861 D11 0.00028 0.00005 0.00002 0.00000 0.00001 0.00030 D12 -3.12383 0.00004 0.00001 0.00010 0.00011 -3.12372 D13 3.10547 -0.00006 -0.00002 -0.00027 -0.00029 3.10519 D14 -0.01864 -0.00006 -0.00002 -0.00017 -0.00019 -0.01883 D15 -3.12718 0.00000 -0.00001 0.00068 0.00067 -3.12651 D16 -1.04684 0.00000 -0.00001 0.00067 0.00066 -1.04618 D17 1.07642 0.00001 -0.00001 0.00078 0.00077 1.07720 D18 0.00613 0.00001 0.00000 0.00003 0.00003 0.00616 D19 3.14119 0.00000 0.00000 0.00005 0.00004 3.14123 D20 -3.13507 0.00002 0.00001 0.00006 0.00007 -3.13500 D21 -0.00002 0.00000 0.00000 0.00008 0.00008 0.00006 D22 -0.00239 -0.00001 0.00000 -0.00005 -0.00006 -0.00245 D23 3.13177 -0.00002 -0.00001 0.00001 0.00000 3.13178 D24 -3.13744 0.00000 0.00000 -0.00007 -0.00007 -3.13751 D25 -0.00328 0.00000 0.00000 -0.00001 -0.00001 -0.00329 D26 -0.00080 -0.00002 0.00000 0.00004 0.00004 -0.00077 D27 3.12298 -0.00001 0.00000 -0.00006 -0.00006 3.12292 D28 -3.13500 -0.00001 0.00000 -0.00002 -0.00003 -3.13502 D29 -0.01121 -0.00001 0.00000 -0.00012 -0.00012 -0.01133 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002391 0.001800 NO RMS Displacement 0.000459 0.001200 YES Predicted change in Energy=-2.355806D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120436 -0.646242 -0.270972 2 6 0 0.263662 0.282620 0.698912 3 8 0 1.608003 0.499259 0.932287 4 6 0 2.122506 -0.162538 2.083979 5 6 0 -1.475466 -0.836881 -0.546845 6 6 0 -2.444783 -0.109786 0.147342 7 6 0 -2.053666 0.817230 1.116545 8 6 0 -0.701046 1.016795 1.395012 9 1 0 -0.382154 1.746640 2.133816 10 1 0 -2.803363 1.392585 1.653531 11 1 0 -3.498742 -0.259843 -0.069560 12 1 0 -1.773380 -1.555073 -1.306337 13 1 0 0.648353 -1.196788 -0.805121 14 1 0 3.178861 0.108300 2.152096 15 1 0 1.606766 0.157518 2.999826 16 1 0 2.031126 -1.253793 1.991268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396779 0.000000 3 O 2.397395 1.381539 0.000000 4 C 3.287940 2.360482 1.424459 0.000000 5 C 1.395907 2.414489 3.671632 4.507923 0.000000 6 C 2.421851 2.791753 4.172787 4.961197 1.396473 7 C 2.793623 2.414587 3.680065 4.397304 2.416043 8 C 2.424521 1.397937 2.411154 3.136550 2.794038 9 H 3.402556 2.149275 2.638249 3.149725 3.880187 10 H 3.880544 3.398523 4.558330 5.183423 3.402276 11 H 3.406292 3.878208 5.259162 6.020434 2.157411 12 H 2.151785 3.398188 4.545929 5.348955 1.086914 13 H 1.086026 2.144470 2.610764 3.404365 2.169527 14 H 4.162445 3.261981 2.026913 1.092648 5.462637 15 H 3.785152 2.667167 2.095592 1.098726 4.802900 16 H 3.180577 2.674823 2.091331 1.098992 4.348795 6 7 8 9 10 6 C 0.000000 7 C 1.397028 0.000000 8 C 2.422083 1.395332 0.000000 9 H 3.412746 2.166240 1.086369 0.000000 10 H 2.157383 1.086937 2.151229 2.493648 0.000000 11 H 1.086459 2.157586 3.406153 4.312071 2.486586 12 H 2.157040 3.402461 3.880939 4.967038 4.302368 13 H 3.414125 3.879430 3.400207 4.285214 4.966303 14 H 5.974276 5.380919 4.056133 3.919862 6.138807 15 H 4.962173 4.169020 2.939350 2.689068 4.773587 16 H 4.974191 4.662596 3.602202 3.853160 5.521745 11 12 13 14 15 11 H 0.000000 12 H 2.486788 0.000000 13 H 4.314779 2.498875 0.000000 14 H 7.047104 6.265162 4.105102 0.000000 15 H 5.971728 5.735973 4.150942 1.786771 0.000000 16 H 5.984513 5.043732 3.120112 1.788423 1.785797 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8124108 1.5479164 1.2537431 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9620559590 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.72D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000108 -0.000113 0.000094 Rot= 1.000000 0.000011 0.000010 0.000019 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766570520 A.U. after 6 cycles NFock= 6 Conv=0.98D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003756 0.000171674 -0.000163096 2 6 -0.000025029 -0.000179358 0.000296553 3 8 0.000074071 -0.000165072 -0.000255965 4 6 -0.000053943 0.000176921 0.000128340 5 6 0.000001774 -0.000000390 -0.000001362 6 6 0.000000480 -0.000002150 -0.000002506 7 6 0.000000760 -0.000001920 0.000000215 8 6 -0.000003623 -0.000000552 0.000000029 9 1 -0.000002903 -0.000000219 0.000000525 10 1 -0.000002066 -0.000002068 -0.000001476 11 1 0.000001210 -0.000002804 -0.000003040 12 1 0.000002437 -0.000000022 -0.000002341 13 1 0.000002278 0.000002066 0.000000472 14 1 -0.000000400 0.000001653 0.000002290 15 1 -0.000000556 0.000000648 -0.000000461 16 1 0.000001755 0.000001593 0.000001826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296553 RMS 0.000082395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000320114 RMS 0.000049807 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 73 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.35D-08 DEPred=-2.36D-08 R= 9.97D-01 Trust test= 9.97D-01 RLast= 1.43D-03 DXMaxT set to 3.65D-01 ITU= 0 1 0 Eigenvalues --- 0.00431 0.01762 0.01813 0.02043 0.02175 Eigenvalues --- 0.02298 0.02443 0.02521 0.02769 0.02869 Eigenvalues --- 0.09705 0.10121 0.11721 0.12133 0.13216 Eigenvalues --- 0.14657 0.15679 0.15970 0.18372 0.18853 Eigenvalues --- 0.19702 0.20659 0.21617 0.22181 0.25401 Eigenvalues --- 0.31770 0.33165 0.33716 0.34495 0.35176 Eigenvalues --- 0.35186 0.35271 0.35387 0.35460 0.37506 Eigenvalues --- 0.39682 0.42285 0.45128 0.47713 0.48342 Eigenvalues --- 0.496101000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.99649 0.00351 Iteration 1 RMS(Cart)= 0.00004484 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63953 0.00000 0.00000 0.00000 0.00000 2.63953 R2 2.63788 0.00000 0.00000 0.00000 0.00000 2.63788 R3 2.05229 0.00000 0.00000 0.00000 0.00000 2.05229 R4 2.61073 0.00000 0.00000 0.00001 0.00001 2.61074 R5 2.64172 0.00000 0.00000 0.00000 0.00000 2.64172 R6 2.69184 0.00000 0.00000 0.00000 0.00000 2.69184 R7 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R8 2.07629 0.00000 0.00000 -0.00001 -0.00001 2.07628 R9 2.07679 0.00000 0.00000 0.00000 0.00000 2.07679 R10 2.63895 0.00000 0.00000 0.00000 0.00000 2.63895 R11 2.05397 0.00000 0.00000 0.00000 0.00000 2.05397 R12 2.64000 0.00000 0.00000 0.00000 0.00000 2.64000 R13 2.05311 0.00000 0.00000 0.00000 0.00000 2.05311 R14 2.63680 0.00000 0.00000 0.00000 0.00000 2.63679 R15 2.05401 0.00000 0.00000 0.00000 0.00000 2.05401 R16 2.05294 0.00000 0.00000 0.00000 0.00000 2.05294 A1 2.08861 0.00000 0.00000 0.00000 0.00000 2.08861 A2 2.07598 0.00000 0.00000 0.00000 0.00000 2.07598 A3 2.11850 0.00000 0.00000 0.00000 0.00000 2.11850 A4 2.08192 0.00000 0.00000 -0.00001 -0.00001 2.08191 A5 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A6 2.10023 0.00000 0.00000 0.00001 0.00001 2.10024 A7 1.99895 0.00000 0.00000 0.00000 0.00000 1.99895 A8 1.85922 0.00000 0.00000 -0.00001 -0.00001 1.85921 A9 1.94879 0.00000 0.00000 0.00000 0.00000 1.94879 A10 1.94237 0.00000 0.00000 0.00001 0.00001 1.94239 A11 1.90672 0.00000 0.00000 0.00000 0.00000 1.90672 A12 1.90898 0.00000 0.00000 -0.00001 -0.00001 1.90897 A13 1.89709 0.00000 0.00000 0.00001 0.00001 1.89710 A14 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A15 2.08794 0.00000 0.00000 0.00001 0.00001 2.08795 A16 2.09571 0.00000 0.00000 0.00000 0.00000 2.09571 A17 2.08982 0.00000 0.00000 0.00000 0.00000 2.08982 A18 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A19 2.09641 0.00000 0.00000 0.00000 0.00000 2.09641 A20 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A21 2.09542 0.00000 0.00000 0.00000 0.00000 2.09542 A22 2.08785 0.00000 0.00000 0.00000 0.00000 2.08785 A23 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A24 2.08162 0.00000 0.00000 0.00000 0.00000 2.08163 A25 2.11339 0.00000 0.00000 0.00000 0.00000 2.11339 D1 -3.10189 0.00005 0.00000 0.00000 0.00000 -3.10189 D2 0.00339 -0.00005 0.00000 -0.00001 -0.00001 0.00337 D3 0.02552 0.00006 0.00000 0.00000 0.00000 0.02552 D4 3.13080 -0.00004 0.00000 -0.00001 -0.00001 3.13079 D5 -0.00663 0.00002 0.00000 0.00000 0.00000 -0.00663 D6 3.13454 0.00001 0.00000 0.00000 0.00000 3.13453 D7 -3.13368 0.00001 0.00000 0.00000 0.00000 -3.13368 D8 0.00748 0.00001 0.00000 -0.00001 -0.00001 0.00748 D9 -1.75929 -0.00032 0.00000 0.00000 0.00000 -1.75929 D10 1.41861 -0.00022 0.00000 0.00001 0.00001 1.41862 D11 0.00030 0.00005 0.00000 0.00002 0.00002 0.00031 D12 -3.12372 0.00004 0.00000 0.00002 0.00002 -3.12370 D13 3.10519 -0.00005 0.00000 0.00000 0.00001 3.10519 D14 -0.01883 -0.00006 0.00000 0.00001 0.00001 -0.01881 D15 -3.12651 0.00000 0.00000 -0.00011 -0.00011 -3.12662 D16 -1.04618 0.00000 0.00000 -0.00011 -0.00012 -1.04629 D17 1.07720 0.00000 0.00000 -0.00010 -0.00010 1.07710 D18 0.00616 0.00001 0.00000 0.00001 0.00001 0.00617 D19 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D20 -3.13500 0.00002 0.00000 0.00001 0.00001 -3.13499 D21 0.00006 0.00000 0.00000 0.00001 0.00001 0.00007 D22 -0.00245 -0.00001 0.00000 0.00000 0.00000 -0.00245 D23 3.13178 -0.00002 0.00000 -0.00002 -0.00002 3.13176 D24 -3.13751 0.00000 0.00000 0.00000 0.00000 -3.13751 D25 -0.00329 0.00000 0.00000 -0.00001 -0.00001 -0.00330 D26 -0.00077 -0.00002 0.00000 -0.00001 -0.00001 -0.00077 D27 3.12292 -0.00001 0.00000 -0.00002 -0.00002 3.12291 D28 -3.13502 -0.00001 0.00000 0.00001 0.00001 -3.13501 D29 -0.01133 -0.00001 0.00000 0.00000 0.00000 -0.01133 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000170 0.001800 YES RMS Displacement 0.000045 0.001200 YES Predicted change in Energy=-2.120017D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3968 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3959 -DE/DX = 0.0 ! ! R3 R(1,13) 1.086 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3815 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3979 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4245 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0926 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0987 -DE/DX = 0.0 ! ! R9 R(4,16) 1.099 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3965 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0869 -DE/DX = 0.0 ! ! R12 R(6,7) 1.397 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0865 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3953 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0864 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.6687 -DE/DX = 0.0 ! ! A2 A(2,1,13) 118.9451 -DE/DX = 0.0 ! ! A3 A(5,1,13) 121.3811 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.2853 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.3475 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.3343 -DE/DX = 0.0 ! ! A7 A(2,3,4) 114.5313 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.5252 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.6577 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.2898 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.2468 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.3765 -DE/DX = 0.0 ! ! A13 A(15,4,16) 108.6953 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.2944 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.6303 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0753 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.738 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.1457 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.1152 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.315 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0589 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.6248 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.6355 -DE/DX = 0.0 ! ! A24 A(2,8,9) 119.2682 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.0885 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -177.7251 -DE/DX = 0.0001 ! ! D2 D(5,1,2,8) 0.194 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) 1.4622 -DE/DX = 0.0001 ! ! D4 D(13,1,2,8) 179.3813 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -0.3797 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) 179.5958 -DE/DX = 0.0 ! ! D7 D(13,1,5,6) -179.5467 -DE/DX = 0.0 ! ! D8 D(13,1,5,12) 0.4288 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -100.8 -DE/DX = -0.0003 ! ! D10 D(8,2,3,4) 81.2806 -DE/DX = -0.0002 ! ! D11 D(1,2,8,7) 0.0169 -DE/DX = 0.0 ! ! D12 D(1,2,8,9) -178.976 -DE/DX = 0.0 ! ! D13 D(3,2,8,7) 177.9141 -DE/DX = -0.0001 ! ! D14 D(3,2,8,9) -1.0788 -DE/DX = -0.0001 ! ! D15 D(2,3,4,14) -179.1356 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -59.9414 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 61.7189 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) 0.3532 -DE/DX = 0.0 ! ! D19 D(1,5,6,11) 179.9791 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) -179.6222 -DE/DX = 0.0 ! ! D21 D(12,5,6,11) 0.0037 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.1402 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 179.4375 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) -179.7662 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.1885 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) -0.0439 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) 178.9302 -DE/DX = 0.0 ! ! D28 D(10,7,8,2) -179.6235 -DE/DX = 0.0 ! ! D29 D(10,7,8,9) -0.6494 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01643135 RMS(Int)= 0.00480934 Iteration 2 RMS(Cart)= 0.00017444 RMS(Int)= 0.00480725 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00480725 Iteration 1 RMS(Cart)= 0.00673546 RMS(Int)= 0.00197006 Iteration 2 RMS(Cart)= 0.00276085 RMS(Int)= 0.00219535 Iteration 3 RMS(Cart)= 0.00113148 RMS(Int)= 0.00239720 Iteration 4 RMS(Cart)= 0.00046369 RMS(Int)= 0.00249351 Iteration 5 RMS(Cart)= 0.00019002 RMS(Int)= 0.00253493 Iteration 6 RMS(Cart)= 0.00007787 RMS(Int)= 0.00255222 Iteration 7 RMS(Cart)= 0.00003191 RMS(Int)= 0.00255936 Iteration 8 RMS(Cart)= 0.00001308 RMS(Int)= 0.00256229 Iteration 9 RMS(Cart)= 0.00000536 RMS(Int)= 0.00256349 Iteration 10 RMS(Cart)= 0.00000220 RMS(Int)= 0.00256398 Iteration 11 RMS(Cart)= 0.00000090 RMS(Int)= 0.00256419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113636 -0.640156 -0.253115 2 6 0 0.261117 0.306651 0.702912 3 8 0 1.603132 0.525790 0.947139 4 6 0 2.122487 -0.178829 2.070996 5 6 0 -1.466474 -0.842472 -0.531458 6 6 0 -2.442688 -0.112150 0.149681 7 6 0 -2.060855 0.828243 1.109752 8 6 0 -0.710509 1.039517 1.390609 9 1 0 -0.398757 1.778079 2.123784 10 1 0 -2.816097 1.404057 1.638419 11 1 0 -3.494938 -0.271715 -0.068737 12 1 0 -1.757341 -1.573036 -1.281841 13 1 0 0.660441 -1.194460 -0.775624 14 1 0 3.176232 0.098622 2.151864 15 1 0 1.602847 0.097981 2.998727 16 1 0 2.041284 -1.266123 1.932672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396736 0.000000 3 O 2.397360 1.381547 0.000000 4 C 3.258000 2.360517 1.424526 0.000000 5 C 1.395914 2.414275 3.671630 4.482614 0.000000 6 C 2.421883 2.791419 4.172716 4.953455 1.396536 7 C 2.793790 2.414360 3.680044 4.408915 2.416226 8 C 2.424745 1.397883 2.411123 3.158031 2.794227 9 H 3.402764 2.149282 2.638234 3.192013 3.880414 10 H 3.880722 3.398341 4.558378 5.204062 3.402461 11 H 3.406310 3.877874 5.259120 6.011868 2.157439 12 H 2.151815 3.398035 4.546010 5.313981 1.086923 13 H 1.086031 2.144495 2.610716 3.357429 2.169626 14 H 4.141612 3.261998 2.026938 1.092656 5.444317 15 H 3.750419 2.667311 2.095718 1.098788 4.771518 16 H 3.132600 2.674868 2.091460 1.099061 4.307642 6 7 8 9 10 6 C 0.000000 7 C 1.397094 0.000000 8 C 2.422123 1.395332 0.000000 9 H 3.412872 2.166338 1.086374 0.000000 10 H 2.157465 1.086941 2.151232 2.493793 0.000000 11 H 1.086462 2.157624 3.406181 4.312209 2.486648 12 H 2.157115 3.402643 3.881144 4.967293 4.302553 13 H 3.414233 3.879616 3.400400 4.285376 4.966509 14 H 5.968703 5.389381 4.070817 3.949925 6.154331 15 H 4.952531 4.186194 2.970547 2.755843 4.804512 16 H 4.961523 4.678793 3.630726 3.906083 5.550729 11 12 13 14 15 11 H 0.000000 12 H 2.486825 0.000000 13 H 4.314895 2.499049 0.000000 14 H 7.040791 6.238983 4.070804 0.000000 15 H 5.960992 5.692664 4.099300 1.786818 0.000000 16 H 5.970280 4.985663 3.040843 1.788486 1.785912 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8000352 1.5495617 1.2566578 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0084565482 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.74D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000250 0.011439 0.006383 Rot= 1.000000 0.000559 0.000308 -0.000563 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766523917 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000381081 0.000529133 -0.000568577 2 6 0.000105235 -0.001830291 0.001539825 3 8 0.000128711 0.000852774 -0.000254690 4 6 -0.000102662 0.000043568 -0.000033709 5 6 0.000051475 -0.000091397 -0.000062365 6 6 0.000045316 0.000018324 0.000135438 7 6 -0.000105929 0.000009054 -0.000221060 8 6 0.000281047 0.000473031 -0.000385499 9 1 0.000104912 -0.000065027 -0.000007723 10 1 -0.000001563 -0.000024709 0.000008294 11 1 0.000003754 0.000006925 -0.000016863 12 1 -0.000021758 0.000002243 -0.000001769 13 1 -0.000016343 0.000015382 -0.000082545 14 1 0.000015749 -0.000029236 -0.000036372 15 1 -0.000109294 0.000071671 -0.000069152 16 1 0.000002432 0.000018556 0.000056767 ------------------------------------------------------------------- Cartesian Forces: Max 0.001830291 RMS 0.000405739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000694655 RMS 0.000192145 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 74 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00431 0.01762 0.01813 0.02043 0.02175 Eigenvalues --- 0.02298 0.02443 0.02521 0.02769 0.02869 Eigenvalues --- 0.09705 0.10121 0.11720 0.12132 0.13214 Eigenvalues --- 0.14656 0.15679 0.15970 0.18370 0.18853 Eigenvalues --- 0.19696 0.20659 0.21614 0.22181 0.25410 Eigenvalues --- 0.31769 0.33165 0.33716 0.34495 0.35176 Eigenvalues --- 0.35186 0.35271 0.35387 0.35460 0.37506 Eigenvalues --- 0.39681 0.42286 0.45124 0.47713 0.48344 Eigenvalues --- 0.496091000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.55947194D-05 EMin= 4.31248246D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00470334 RMS(Int)= 0.00002324 Iteration 2 RMS(Cart)= 0.00003402 RMS(Int)= 0.00001409 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001409 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63945 0.00025 0.00000 0.00028 0.00028 2.63973 R2 2.63790 -0.00004 0.00000 -0.00010 -0.00010 2.63779 R3 2.05230 0.00002 0.00000 0.00011 0.00011 2.05241 R4 2.61075 0.00003 0.00000 0.00048 0.00048 2.61123 R5 2.64162 -0.00024 0.00000 -0.00039 -0.00038 2.64123 R6 2.69196 -0.00019 0.00000 -0.00006 -0.00006 2.69191 R7 2.06482 0.00001 0.00000 0.00004 0.00004 2.06486 R8 2.07641 0.00001 0.00000 0.00010 0.00010 2.07651 R9 2.07693 -0.00002 0.00000 -0.00013 -0.00013 2.07680 R10 2.63907 -0.00001 0.00000 0.00008 0.00008 2.63915 R11 2.05399 0.00000 0.00000 -0.00002 -0.00002 2.05397 R12 2.64012 -0.00008 0.00000 -0.00025 -0.00026 2.63987 R13 2.05312 0.00000 0.00000 0.00001 0.00001 2.05313 R14 2.63680 0.00011 0.00000 0.00020 0.00020 2.63700 R15 2.05402 -0.00001 0.00000 -0.00002 -0.00002 2.05401 R16 2.05295 -0.00002 0.00000 -0.00007 -0.00007 2.05288 A1 2.08835 0.00006 0.00000 0.00001 0.00001 2.08836 A2 2.07608 0.00002 0.00000 0.00067 0.00067 2.07675 A3 2.11865 -0.00008 0.00000 -0.00067 -0.00067 2.11797 A4 2.08191 0.00069 0.00000 0.00344 0.00338 2.08530 A5 2.10090 -0.00007 0.00000 -0.00007 -0.00011 2.10079 A6 2.10024 -0.00064 0.00000 -0.00366 -0.00372 2.09653 A7 1.99891 -0.00043 0.00000 -0.00205 -0.00205 1.99686 A8 1.85916 0.00002 0.00000 0.00033 0.00033 1.85950 A9 1.94882 -0.00024 0.00000 -0.00160 -0.00160 1.94722 A10 1.94240 0.00011 0.00000 0.00100 0.00100 1.94340 A11 1.90670 0.00010 0.00000 0.00062 0.00062 1.90732 A12 1.90898 -0.00001 0.00000 -0.00028 -0.00028 1.90870 A13 1.89710 0.00002 0.00000 -0.00004 -0.00004 1.89706 A14 2.09949 -0.00006 0.00000 -0.00006 -0.00006 2.09943 A15 2.08797 0.00006 0.00000 0.00015 0.00015 2.08811 A16 2.09573 0.00001 0.00000 -0.00009 -0.00009 2.09564 A17 2.08992 0.00002 0.00000 0.00019 0.00019 2.09011 A18 2.09689 -0.00002 0.00000 -0.00019 -0.00019 2.09669 A19 2.09637 -0.00001 0.00000 -0.00001 -0.00001 2.09636 A20 2.09987 0.00003 0.00000 -0.00025 -0.00025 2.09962 A21 2.09546 -0.00002 0.00000 0.00001 0.00001 2.09547 A22 2.08785 -0.00001 0.00000 0.00023 0.00023 2.08808 A23 2.08778 0.00002 0.00000 0.00026 0.00027 2.08804 A24 2.08171 -0.00013 0.00000 -0.00146 -0.00147 2.08024 A25 2.11355 0.00011 0.00000 0.00123 0.00123 2.11478 D1 -3.11203 0.00033 0.00000 0.00918 0.00921 -3.10281 D2 0.01245 -0.00030 0.00000 -0.00981 -0.00981 0.00264 D3 0.01414 0.00034 0.00000 0.00966 0.00969 0.02383 D4 3.13861 -0.00028 0.00000 -0.00932 -0.00933 3.12928 D5 -0.01022 0.00013 0.00000 0.00491 0.00492 -0.00530 D6 3.13210 0.00008 0.00000 0.00229 0.00229 3.13439 D7 -3.13600 0.00012 0.00000 0.00440 0.00442 -3.13158 D8 0.00632 0.00006 0.00000 0.00178 0.00179 0.00811 D9 -1.69646 -0.00055 0.00000 0.00000 0.00000 -1.69646 D10 1.46224 0.00006 0.00000 0.01894 0.01894 1.48119 D11 -0.00878 0.00027 0.00000 0.00860 0.00860 -0.00018 D12 -3.13158 0.00023 0.00000 0.00678 0.00677 -3.12481 D13 3.11552 -0.00035 0.00000 -0.01051 -0.01048 3.10504 D14 -0.00728 -0.00038 0.00000 -0.01234 -0.01231 -0.01959 D15 -3.12662 -0.00001 0.00000 -0.00546 -0.00546 -3.13207 D16 -1.04632 -0.00001 0.00000 -0.00540 -0.00540 -1.05172 D17 1.07711 -0.00007 0.00000 -0.00587 -0.00587 1.07123 D18 0.00436 0.00006 0.00000 0.00113 0.00113 0.00549 D19 -3.14137 -0.00004 0.00000 -0.00146 -0.00147 3.14035 D20 -3.13797 0.00012 0.00000 0.00377 0.00377 -3.13420 D21 -0.00051 0.00002 0.00000 0.00117 0.00117 0.00066 D22 -0.00065 -0.00009 0.00000 -0.00235 -0.00235 -0.00300 D23 3.13476 -0.00009 0.00000 -0.00262 -0.00261 3.13214 D24 -3.13811 0.00001 0.00000 0.00025 0.00025 -3.13786 D25 -0.00270 0.00001 0.00000 -0.00002 -0.00002 -0.00272 D26 0.00285 -0.00007 0.00000 -0.00250 -0.00249 0.00036 D27 3.12530 -0.00004 0.00000 -0.00067 -0.00065 3.12464 D28 -3.13259 -0.00008 0.00000 -0.00223 -0.00223 -3.13482 D29 -0.01014 -0.00004 0.00000 -0.00040 -0.00039 -0.01053 Item Value Threshold Converged? Maximum Force 0.000695 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.014182 0.001800 NO RMS Displacement 0.004718 0.001200 NO Predicted change in Energy=-1.782236D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.114810 -0.642389 -0.249980 2 6 0 0.259065 0.300554 0.710417 3 8 0 1.600072 0.529809 0.952316 4 6 0 2.126151 -0.178798 2.070486 5 6 0 -1.467322 -0.843550 -0.530459 6 6 0 -2.443932 -0.111783 0.148641 7 6 0 -2.062947 0.829757 1.107727 8 6 0 -0.712779 1.038752 1.391663 9 1 0 -0.400056 1.778239 2.123435 10 1 0 -2.818489 1.408312 1.632944 11 1 0 -3.495884 -0.269579 -0.072517 12 1 0 -1.757691 -1.572503 -1.282587 13 1 0 0.659290 -1.195238 -0.774117 14 1 0 3.179379 0.101398 2.148843 15 1 0 1.608264 0.092744 3.000815 16 1 0 2.047934 -1.265726 1.928154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396885 0.000000 3 O 2.400080 1.381801 0.000000 4 C 3.259047 2.359148 1.424495 0.000000 5 C 1.395859 2.414365 3.673370 4.485516 0.000000 6 C 2.421828 2.791380 4.172709 4.958189 1.396577 7 C 2.793890 2.414467 3.678563 4.415046 2.416273 8 C 2.424623 1.397681 2.408595 3.162713 2.794092 9 H 3.402044 2.148165 2.632605 3.196016 3.880205 10 H 3.880806 3.398458 4.556171 5.211509 3.402477 11 H 3.406192 3.877845 5.259094 6.017307 2.157364 12 H 2.151848 3.398193 4.548526 5.316930 1.086914 13 H 1.086090 2.145091 2.615613 3.358064 2.169224 14 H 4.142373 3.261436 2.027171 1.092675 5.446413 15 H 3.751942 2.666354 2.094622 1.098842 4.775539 16 H 3.132136 2.671361 2.092077 1.098994 4.310456 6 7 8 9 10 6 C 0.000000 7 C 1.396958 0.000000 8 C 2.421925 1.395439 0.000000 9 H 3.413125 2.167138 1.086337 0.000000 10 H 2.157345 1.086933 2.151465 2.495244 0.000000 11 H 1.086469 2.157504 3.406057 4.312762 2.486520 12 H 2.157091 3.402592 3.880993 4.967055 4.302426 13 H 3.413992 3.879757 3.400571 4.284809 4.966624 14 H 5.972259 5.394109 4.074414 3.952821 6.160243 15 H 4.959538 4.195802 2.978514 2.764785 4.816423 16 H 4.967404 4.686522 3.635929 3.911075 5.560548 11 12 13 14 15 11 H 0.000000 12 H 2.486603 0.000000 13 H 4.314459 2.498533 0.000000 14 H 7.044941 6.241099 4.071340 0.000000 15 H 5.969001 5.696511 4.099946 1.787270 0.000000 16 H 5.977366 4.988562 3.039007 1.788267 1.785876 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8070722 1.5479768 1.2553152 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9732895209 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.72D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.001142 -0.000480 0.002850 Rot= 1.000000 0.000051 0.000174 -0.000099 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766541731 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005948 0.000113145 -0.000121304 2 6 -0.000000605 -0.000111315 0.000222676 3 8 0.000026528 -0.000121012 -0.000191997 4 6 -0.000019534 0.000131352 0.000097441 5 6 0.000007365 0.000002170 0.000000594 6 6 -0.000005173 0.000002788 -0.000000671 7 6 -0.000003057 -0.000001805 -0.000006739 8 6 0.000009881 -0.000000677 -0.000002060 9 1 -0.000006268 -0.000002594 -0.000000980 10 1 -0.000000356 -0.000003536 -0.000001010 11 1 0.000000750 -0.000001974 -0.000000771 12 1 0.000003913 -0.000001843 -0.000000016 13 1 0.000001798 -0.000001018 0.000000068 14 1 -0.000004092 0.000002897 0.000003585 15 1 0.000000878 -0.000004984 0.000004112 16 1 -0.000006079 -0.000001594 -0.000002928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222676 RMS 0.000059396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000219298 RMS 0.000034438 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 74 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.78D-05 DEPred=-1.78D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.65D-02 DXNew= 6.1328D-01 1.0940D-01 Trust test= 1.00D+00 RLast= 3.65D-02 DXMaxT set to 3.65D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00432 0.01762 0.01812 0.02042 0.02174 Eigenvalues --- 0.02299 0.02433 0.02519 0.02769 0.02866 Eigenvalues --- 0.09705 0.10121 0.11726 0.12133 0.13215 Eigenvalues --- 0.14659 0.15679 0.15970 0.18426 0.18851 Eigenvalues --- 0.19706 0.20660 0.21650 0.22182 0.25409 Eigenvalues --- 0.31754 0.33162 0.33715 0.34497 0.35176 Eigenvalues --- 0.35186 0.35271 0.35388 0.35460 0.37521 Eigenvalues --- 0.39681 0.42286 0.45128 0.47714 0.48336 Eigenvalues --- 0.496091000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.31659923D-03 Quartic linear search produced a step of 0.00134. Iteration 1 RMS(Cart)= 0.00014666 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63973 0.00001 0.00000 0.00003 0.00003 2.63976 R2 2.63779 -0.00001 0.00000 -0.00002 -0.00002 2.63777 R3 2.05241 0.00000 0.00000 0.00000 0.00000 2.05242 R4 2.61123 -0.00002 0.00000 -0.00006 -0.00006 2.61116 R5 2.64123 0.00000 0.00000 -0.00001 -0.00002 2.64122 R6 2.69191 0.00001 0.00000 0.00000 0.00000 2.69191 R7 2.06486 0.00000 0.00000 -0.00001 -0.00001 2.06485 R8 2.07651 0.00000 0.00000 0.00000 0.00000 2.07651 R9 2.07680 0.00000 0.00000 0.00001 0.00001 2.07681 R10 2.63915 0.00000 0.00000 0.00001 0.00001 2.63916 R11 2.05397 0.00000 0.00000 0.00000 0.00000 2.05397 R12 2.63987 0.00000 0.00000 -0.00002 -0.00002 2.63985 R13 2.05313 0.00000 0.00000 0.00000 0.00000 2.05313 R14 2.63700 0.00000 0.00000 0.00001 0.00001 2.63701 R15 2.05401 0.00000 0.00000 0.00000 0.00000 2.05400 R16 2.05288 0.00000 0.00000 -0.00001 -0.00001 2.05287 A1 2.08836 0.00000 0.00000 0.00001 0.00001 2.08838 A2 2.07675 0.00000 0.00000 0.00000 0.00000 2.07674 A3 2.11797 0.00000 0.00000 -0.00001 -0.00001 2.11796 A4 2.08530 0.00000 0.00000 -0.00001 0.00000 2.08529 A5 2.10079 -0.00001 0.00000 -0.00003 -0.00003 2.10077 A6 2.09653 0.00001 0.00000 0.00003 0.00003 2.09655 A7 1.99686 0.00002 0.00000 0.00013 0.00013 1.99699 A8 1.85950 0.00000 0.00000 0.00001 0.00001 1.85950 A9 1.94722 0.00001 0.00000 0.00005 0.00005 1.94727 A10 1.94340 -0.00001 0.00000 -0.00006 -0.00006 1.94333 A11 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A12 1.90870 0.00000 0.00000 0.00004 0.00004 1.90873 A13 1.89706 0.00000 0.00000 -0.00003 -0.00003 1.89704 A14 2.09943 0.00000 0.00000 0.00001 0.00001 2.09944 A15 2.08811 0.00000 0.00000 -0.00002 -0.00002 2.08810 A16 2.09564 0.00000 0.00000 0.00001 0.00001 2.09565 A17 2.09011 0.00000 0.00000 -0.00002 -0.00002 2.09009 A18 2.09669 0.00000 0.00000 0.00001 0.00001 2.09671 A19 2.09636 0.00000 0.00000 0.00001 0.00001 2.09637 A20 2.09962 0.00000 0.00000 0.00002 0.00002 2.09964 A21 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A22 2.08808 0.00000 0.00000 -0.00002 -0.00002 2.08806 A23 2.08804 0.00000 0.00000 0.00001 0.00001 2.08805 A24 2.08024 0.00000 0.00000 0.00003 0.00003 2.08027 A25 2.11478 0.00000 0.00000 -0.00004 -0.00004 2.11474 D1 -3.10281 0.00004 0.00001 0.00008 0.00009 -3.10272 D2 0.00264 -0.00003 -0.00001 0.00000 -0.00001 0.00262 D3 0.02383 0.00004 0.00001 0.00011 0.00012 0.02395 D4 3.12928 -0.00003 -0.00001 0.00003 0.00001 3.12929 D5 -0.00530 0.00001 0.00001 0.00003 0.00003 -0.00527 D6 3.13439 0.00001 0.00000 0.00005 0.00006 3.13445 D7 -3.13158 0.00001 0.00001 0.00000 0.00000 -3.13158 D8 0.00811 0.00000 0.00000 0.00003 0.00003 0.00814 D9 -1.69646 -0.00022 0.00000 0.00000 0.00000 -1.69646 D10 1.48119 -0.00015 0.00003 0.00008 0.00011 1.48129 D11 -0.00018 0.00003 0.00001 -0.00002 -0.00001 -0.00018 D12 -3.12481 0.00003 0.00001 -0.00003 -0.00002 -3.12483 D13 3.10504 -0.00004 -0.00001 -0.00010 -0.00012 3.10492 D14 -0.01959 -0.00004 -0.00002 -0.00012 -0.00013 -0.01972 D15 -3.13207 0.00000 -0.00001 0.00019 0.00018 -3.13189 D16 -1.05172 0.00000 -0.00001 0.00022 0.00022 -1.05150 D17 1.07123 0.00000 -0.00001 0.00018 0.00017 1.07140 D18 0.00549 0.00001 0.00000 -0.00003 -0.00003 0.00546 D19 3.14035 0.00000 0.00000 0.00002 0.00002 3.14036 D20 -3.13420 0.00001 0.00001 -0.00006 -0.00005 -3.13425 D21 0.00066 0.00000 0.00000 -0.00001 -0.00001 0.00066 D22 -0.00300 -0.00001 0.00000 0.00001 0.00000 -0.00300 D23 3.13214 -0.00001 0.00000 0.00006 0.00005 3.13220 D24 -3.13786 0.00000 0.00000 -0.00004 -0.00004 -3.13790 D25 -0.00272 0.00000 0.00000 0.00001 0.00001 -0.00271 D26 0.00036 -0.00001 0.00000 0.00002 0.00001 0.00037 D27 3.12464 -0.00001 0.00000 0.00003 0.00003 3.12467 D28 -3.13482 -0.00001 0.00000 -0.00003 -0.00004 -3.13485 D29 -0.01053 -0.00001 0.00000 -0.00002 -0.00002 -0.01055 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000629 0.001800 YES RMS Displacement 0.000147 0.001200 YES Predicted change in Energy=-4.705348D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3969 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3959 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0861 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3818 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3977 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4245 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0927 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0988 -DE/DX = 0.0 ! ! R9 R(4,16) 1.099 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3966 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0869 -DE/DX = 0.0 ! ! R12 R(6,7) 1.397 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0865 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3954 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0863 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.6544 -DE/DX = 0.0 ! ! A2 A(2,1,13) 118.9889 -DE/DX = 0.0 ! ! A3 A(5,1,13) 121.351 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.4788 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.3666 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.1221 -DE/DX = 0.0 ! ! A7 A(2,3,4) 114.4117 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.5413 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.5675 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.3483 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.2813 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.3602 -DE/DX = 0.0 ! ! A13 A(15,4,16) 108.6938 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.2885 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.6401 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0714 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.7544 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.1318 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.1127 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.2993 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0615 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.6382 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.6361 -DE/DX = 0.0 ! ! A24 A(2,8,9) 119.1889 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.1677 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -177.778 -DE/DX = 0.0 ! ! D2 D(5,1,2,8) 0.1511 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) 1.3654 -DE/DX = 0.0 ! ! D4 D(13,1,2,8) 179.2946 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -0.3037 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) 179.5874 -DE/DX = 0.0 ! ! D7 D(13,1,5,6) -179.4264 -DE/DX = 0.0 ! ! D8 D(13,1,5,12) 0.4648 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -97.2 -DE/DX = -0.0002 ! ! D10 D(8,2,3,4) 84.8657 -DE/DX = -0.0001 ! ! D11 D(1,2,8,7) -0.0101 -DE/DX = 0.0 ! ! D12 D(1,2,8,9) -179.0382 -DE/DX = 0.0 ! ! D13 D(3,2,8,7) 177.9057 -DE/DX = 0.0 ! ! D14 D(3,2,8,9) -1.1224 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -179.4546 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -60.2592 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 61.3771 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) 0.3143 -DE/DX = 0.0 ! ! D19 D(1,5,6,11) 179.9286 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) -179.5763 -DE/DX = 0.0 ! ! D21 D(12,5,6,11) 0.0379 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.1719 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 179.4587 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) -179.7863 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.1556 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) 0.0205 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) 179.0288 -DE/DX = 0.0 ! ! D28 D(10,7,8,2) -179.6117 -DE/DX = 0.0 ! ! D29 D(10,7,8,9) -0.6034 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01642093 RMS(Int)= 0.00480958 Iteration 2 RMS(Cart)= 0.00017443 RMS(Int)= 0.00480749 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00480749 Iteration 1 RMS(Cart)= 0.00672968 RMS(Int)= 0.00197032 Iteration 2 RMS(Cart)= 0.00275849 RMS(Int)= 0.00219564 Iteration 3 RMS(Cart)= 0.00113057 RMS(Int)= 0.00239755 Iteration 4 RMS(Cart)= 0.00046335 RMS(Int)= 0.00249389 Iteration 5 RMS(Cart)= 0.00018990 RMS(Int)= 0.00253534 Iteration 6 RMS(Cart)= 0.00007783 RMS(Int)= 0.00255263 Iteration 7 RMS(Cart)= 0.00003190 RMS(Int)= 0.00255977 Iteration 8 RMS(Cart)= 0.00001307 RMS(Int)= 0.00256271 Iteration 9 RMS(Cart)= 0.00000536 RMS(Int)= 0.00256391 Iteration 10 RMS(Cart)= 0.00000220 RMS(Int)= 0.00256441 Iteration 11 RMS(Cart)= 0.00000090 RMS(Int)= 0.00256461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.108135 -0.636660 -0.231325 2 6 0 0.256311 0.323735 0.715266 3 8 0 1.594812 0.555106 0.968591 4 6 0 2.126349 -0.194734 2.056976 5 6 0 -1.458308 -0.848888 -0.514868 6 6 0 -2.441819 -0.113741 0.150629 7 6 0 -2.070226 0.840709 1.100677 8 6 0 -0.722454 1.060807 1.387636 9 1 0 -0.416992 1.808677 2.113936 10 1 0 -2.831293 1.419827 1.617229 11 1 0 -3.491961 -0.280588 -0.072494 12 1 0 -1.741513 -1.589893 -1.257908 13 1 0 0.671239 -1.193415 -0.743390 14 1 0 3.176761 0.091937 2.148611 15 1 0 1.604831 0.032625 2.997149 16 1 0 2.058639 -1.275504 1.869067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396859 0.000000 3 O 2.400028 1.381771 0.000000 4 C 3.228705 2.359245 1.424561 0.000000 5 C 1.395853 2.414165 3.673335 4.460052 0.000000 6 C 2.421862 2.791076 4.172626 4.950645 1.396646 7 C 2.794039 2.414245 3.678522 4.426951 2.416437 8 C 2.424834 1.397619 2.408538 3.184349 2.794269 9 H 3.402251 2.148178 2.632606 3.238130 3.880412 10 H 3.880964 3.398272 4.556191 5.232437 3.402645 11 H 3.406214 3.877539 5.259040 6.008945 2.157406 12 H 2.151848 3.398042 4.548559 5.281598 1.086923 13 H 1.086098 2.145131 2.615567 3.310099 2.169307 14 H 4.121346 3.261478 2.027199 1.092677 5.427996 15 H 3.715540 2.666503 2.094787 1.098908 4.742800 16 H 3.084587 2.671555 2.092158 1.099071 4.270136 6 7 8 9 10 6 C 0.000000 7 C 1.397014 0.000000 8 C 2.421976 1.395449 0.000000 9 H 3.413237 2.167219 1.086337 0.000000 10 H 2.157414 1.086934 2.151467 2.495349 0.000000 11 H 1.086471 2.157537 3.406095 4.312880 2.486575 12 H 2.157180 3.402763 3.881184 4.967289 4.302609 13 H 3.414103 3.879933 3.400760 4.284987 4.966818 14 H 5.966798 5.402750 4.089214 3.982896 6.175951 15 H 4.949695 4.213746 3.010639 2.832348 4.848474 16 H 4.955486 4.702798 3.663960 3.962434 5.589245 11 12 13 14 15 11 H 0.000000 12 H 2.486674 0.000000 13 H 4.314578 2.498659 0.000000 14 H 7.038745 6.214688 4.036513 0.000000 15 H 5.958028 5.651203 4.045541 1.787316 0.000000 16 H 5.963947 4.931325 2.959147 1.788362 1.785976 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7959901 1.5499164 1.2578933 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0255853894 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.73D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000258 0.010943 0.006950 Rot= 1.000000 0.000562 0.000357 -0.000512 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766506042 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000385337 0.000469115 -0.000544962 2 6 0.000153440 -0.001734282 0.001479367 3 8 0.000038498 0.000862092 -0.000166496 4 6 -0.000067368 -0.000014755 -0.000070030 5 6 0.000068746 -0.000084736 -0.000051892 6 6 0.000027745 0.000022443 0.000137693 7 6 -0.000092920 0.000005154 -0.000235722 8 6 0.000279170 0.000481076 -0.000392267 9 1 0.000082072 -0.000064010 -0.000009874 10 1 0.000000553 -0.000024332 0.000010336 11 1 0.000003660 0.000005700 -0.000014007 12 1 -0.000020870 0.000001355 -0.000000549 13 1 -0.000023479 0.000004398 -0.000090966 14 1 0.000011477 -0.000028529 -0.000041928 15 1 -0.000084488 0.000065439 -0.000079210 16 1 0.000009101 0.000033871 0.000070506 ------------------------------------------------------------------- Cartesian Forces: Max 0.001734282 RMS 0.000389376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000668756 RMS 0.000178985 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 75 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00432 0.01762 0.01812 0.02042 0.02174 Eigenvalues --- 0.02299 0.02433 0.02519 0.02769 0.02866 Eigenvalues --- 0.09705 0.10121 0.11725 0.12132 0.13213 Eigenvalues --- 0.14659 0.15679 0.15970 0.18424 0.18851 Eigenvalues --- 0.19700 0.20660 0.21647 0.22182 0.25418 Eigenvalues --- 0.31753 0.33163 0.33715 0.34497 0.35176 Eigenvalues --- 0.35186 0.35271 0.35388 0.35460 0.37521 Eigenvalues --- 0.39680 0.42287 0.45124 0.47714 0.48337 Eigenvalues --- 0.496081000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.64015381D-05 EMin= 4.31659159D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00541520 RMS(Int)= 0.00002417 Iteration 2 RMS(Cart)= 0.00003476 RMS(Int)= 0.00001454 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001454 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63968 0.00027 0.00000 0.00039 0.00040 2.64008 R2 2.63778 -0.00005 0.00000 -0.00017 -0.00017 2.63761 R3 2.05243 0.00002 0.00000 0.00013 0.00013 2.05256 R4 2.61117 0.00001 0.00000 0.00027 0.00027 2.61144 R5 2.64112 -0.00022 0.00000 -0.00037 -0.00037 2.64075 R6 2.69203 -0.00017 0.00000 -0.00010 -0.00010 2.69193 R7 2.06486 0.00000 0.00000 0.00001 0.00001 2.06487 R8 2.07663 -0.00002 0.00000 0.00004 0.00004 2.07667 R9 2.07694 -0.00004 0.00000 -0.00019 -0.00019 2.07676 R10 2.63928 -0.00001 0.00000 0.00011 0.00010 2.63938 R11 2.05399 0.00000 0.00000 -0.00002 -0.00002 2.05397 R12 2.63997 -0.00009 0.00000 -0.00031 -0.00031 2.63966 R13 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 R14 2.63702 0.00011 0.00000 0.00023 0.00023 2.63724 R15 2.05401 -0.00001 0.00000 -0.00002 -0.00002 2.05399 R16 2.05288 -0.00003 0.00000 -0.00010 -0.00010 2.05278 A1 2.08812 0.00006 0.00000 0.00006 0.00007 2.08819 A2 2.07684 0.00003 0.00000 0.00075 0.00075 2.07759 A3 2.11811 -0.00010 0.00000 -0.00080 -0.00081 2.11730 A4 2.08529 0.00067 0.00000 0.00333 0.00327 2.08856 A5 2.10121 -0.00008 0.00000 -0.00018 -0.00022 2.10098 A6 2.09656 -0.00060 0.00000 -0.00344 -0.00350 2.09306 A7 1.99695 -0.00028 0.00000 -0.00120 -0.00120 1.99575 A8 1.85946 0.00001 0.00000 0.00022 0.00022 1.85968 A9 1.94730 -0.00022 0.00000 -0.00143 -0.00143 1.94588 A10 1.94334 0.00012 0.00000 0.00105 0.00105 1.94440 A11 1.90730 0.00009 0.00000 0.00053 0.00053 1.90783 A12 1.90874 -0.00002 0.00000 -0.00031 -0.00031 1.90843 A13 1.89704 0.00001 0.00000 -0.00005 -0.00005 1.89699 A14 2.09940 -0.00005 0.00000 -0.00001 -0.00001 2.09939 A15 2.08811 0.00005 0.00000 0.00009 0.00009 2.08820 A16 2.09567 0.00000 0.00000 -0.00008 -0.00008 2.09559 A17 2.09019 0.00001 0.00000 0.00009 0.00009 2.09027 A18 2.09666 -0.00001 0.00000 -0.00015 -0.00014 2.09651 A19 2.09633 0.00000 0.00000 0.00004 0.00005 2.09638 A20 2.09961 0.00004 0.00000 -0.00015 -0.00015 2.09945 A21 2.09550 -0.00003 0.00000 0.00001 0.00001 2.09551 A22 2.08807 -0.00002 0.00000 0.00014 0.00014 2.08821 A23 2.08779 0.00002 0.00000 0.00027 0.00028 2.08807 A24 2.08035 -0.00011 0.00000 -0.00125 -0.00126 2.07909 A25 2.11490 0.00009 0.00000 0.00101 0.00100 2.11590 D1 -3.11289 0.00032 0.00000 0.00958 0.00961 -3.10328 D2 0.01170 -0.00029 0.00000 -0.01002 -0.01003 0.00167 D3 0.01254 0.00033 0.00000 0.01013 0.01016 0.02270 D4 3.13713 -0.00028 0.00000 -0.00947 -0.00947 3.12766 D5 -0.00887 0.00013 0.00000 0.00506 0.00506 -0.00380 D6 3.13202 0.00008 0.00000 0.00242 0.00242 3.13444 D7 -3.13391 0.00011 0.00000 0.00447 0.00448 -3.12942 D8 0.00698 0.00006 0.00000 0.00183 0.00184 0.00882 D9 -1.63363 -0.00045 0.00000 0.00000 0.00000 -1.63363 D10 1.52492 0.00015 0.00000 0.01951 0.01952 1.54444 D11 -0.00927 0.00026 0.00000 0.00874 0.00873 -0.00053 D12 -3.13270 0.00023 0.00000 0.00688 0.00687 -3.12583 D13 3.11521 -0.00034 0.00000 -0.01092 -0.01089 3.10432 D14 -0.00822 -0.00037 0.00000 -0.01278 -0.01275 -0.02097 D15 -3.13189 -0.00001 0.00000 -0.00645 -0.00645 -3.13834 D16 -1.05153 -0.00002 0.00000 -0.00647 -0.00647 -1.05800 D17 1.07141 -0.00007 0.00000 -0.00680 -0.00680 1.06461 D18 0.00365 0.00006 0.00000 0.00114 0.00113 0.00478 D19 3.14095 -0.00003 0.00000 -0.00143 -0.00143 3.13952 D20 -3.13724 0.00012 0.00000 0.00378 0.00379 -3.13345 D21 0.00007 0.00002 0.00000 0.00122 0.00122 0.00129 D22 -0.00120 -0.00009 0.00000 -0.00243 -0.00244 -0.00363 D23 3.13519 -0.00008 0.00000 -0.00257 -0.00257 3.13263 D24 -3.13850 0.00000 0.00000 0.00013 0.00013 -3.13837 D25 -0.00211 0.00001 0.00000 0.00000 0.00000 -0.00211 D26 0.00399 -0.00007 0.00000 -0.00248 -0.00247 0.00152 D27 3.12705 -0.00004 0.00000 -0.00060 -0.00059 3.12646 D28 -3.13243 -0.00007 0.00000 -0.00234 -0.00234 -3.13477 D29 -0.00937 -0.00004 0.00000 -0.00047 -0.00046 -0.00983 Item Value Threshold Converged? Maximum Force 0.000669 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.015830 0.001800 NO RMS Displacement 0.005428 0.001200 NO Predicted change in Energy=-1.822815D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.109604 -0.639054 -0.227711 2 6 0 0.253837 0.317314 0.723643 3 8 0 1.591183 0.558575 0.974615 4 6 0 2.130906 -0.194700 2.056513 5 6 0 -1.459332 -0.849826 -0.513997 6 6 0 -2.443414 -0.113085 0.149000 7 6 0 -2.072806 0.842345 1.098206 8 6 0 -0.725310 1.059861 1.388992 9 1 0 -0.419311 1.808563 2.114129 10 1 0 -2.834219 1.424311 1.611014 11 1 0 -3.493184 -0.277974 -0.077328 12 1 0 -1.741817 -1.589152 -1.258968 13 1 0 0.669803 -1.194562 -0.741220 14 1 0 3.180986 0.094531 2.143905 15 1 0 1.612972 0.027757 2.999859 16 1 0 2.065552 -1.274904 1.865129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397070 0.000000 3 O 2.402619 1.381915 0.000000 4 C 3.230327 2.358408 1.424509 0.000000 5 C 1.395762 2.414316 3.674943 4.463913 0.000000 6 C 2.421822 2.791169 4.172618 4.956780 1.396700 7 C 2.794058 2.414379 3.677040 4.434525 2.416401 8 C 2.424692 1.397425 2.406063 3.190216 2.794112 9 H 3.401611 2.147185 2.627365 3.243453 3.880170 10 H 3.880967 3.398376 4.553975 5.241386 3.402600 11 H 3.406113 3.877640 5.259010 6.015862 2.157370 12 H 2.151812 3.398234 4.550881 5.285347 1.086914 13 H 1.086166 2.145837 2.620404 3.310869 2.168799 14 H 4.121977 3.261131 2.027325 1.092685 5.430360 15 H 3.718751 2.666880 2.093766 1.098929 4.749357 16 H 3.084734 2.668419 2.092770 1.098973 4.273844 6 7 8 9 10 6 C 0.000000 7 C 1.396849 0.000000 8 C 2.421830 1.395570 0.000000 9 H 3.413423 2.167885 1.086284 0.000000 10 H 2.157267 1.086925 2.151653 2.496508 0.000000 11 H 1.086475 2.157421 3.406027 4.313330 2.486465 12 H 2.157171 3.402646 3.881011 4.967018 4.302453 13 H 3.413825 3.879997 3.400965 4.284617 4.966856 14 H 5.971317 5.408793 4.094008 3.987596 6.183443 15 H 4.959990 4.226678 3.021208 2.843583 4.863822 16 H 4.962428 4.711361 3.669706 3.967910 5.599829 11 12 13 14 15 11 H 0.000000 12 H 2.486513 0.000000 13 H 4.314086 2.497934 0.000000 14 H 7.043946 6.216777 4.036303 0.000000 15 H 5.969538 5.657439 4.047135 1.787675 0.000000 16 H 5.972147 4.935057 2.957638 1.788089 1.785880 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8044361 1.5479397 1.2561287 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9783899116 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.72D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.001366 -0.000541 0.003166 Rot= 1.000000 0.000017 0.000221 -0.000085 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766524346 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000079 0.000058046 -0.000067146 2 6 0.000001655 -0.000053460 0.000122282 3 8 0.000006548 -0.000062056 -0.000102732 4 6 -0.000003780 0.000068113 0.000057387 5 6 0.000003807 0.000002649 0.000001366 6 6 -0.000006440 -0.000001329 -0.000002864 7 6 0.000002397 -0.000000559 -0.000002959 8 6 0.000004550 0.000000368 -0.000002245 9 1 -0.000007488 0.000000081 -0.000003959 10 1 -0.000000958 -0.000000751 -0.000001238 11 1 0.000000972 -0.000001547 0.000000410 12 1 0.000001627 -0.000002357 -0.000000507 13 1 -0.000001506 -0.000002365 0.000001697 14 1 -0.000003017 0.000000859 0.000001589 15 1 0.000004715 -0.000004321 -0.000000399 16 1 -0.000003002 -0.000001370 -0.000000681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122282 RMS 0.000031742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109178 RMS 0.000017947 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 75 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.83D-05 DEPred=-1.82D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.78D-02 DXNew= 6.1328D-01 1.1354D-01 Trust test= 1.00D+00 RLast= 3.78D-02 DXMaxT set to 3.65D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00432 0.01762 0.01812 0.02041 0.02175 Eigenvalues --- 0.02299 0.02415 0.02513 0.02769 0.02863 Eigenvalues --- 0.09707 0.10120 0.11730 0.12133 0.13214 Eigenvalues --- 0.14663 0.15679 0.15970 0.18474 0.18851 Eigenvalues --- 0.19703 0.20663 0.21689 0.22182 0.25436 Eigenvalues --- 0.31776 0.33159 0.33713 0.34499 0.35176 Eigenvalues --- 0.35186 0.35271 0.35389 0.35460 0.37535 Eigenvalues --- 0.39687 0.42287 0.45127 0.47711 0.48341 Eigenvalues --- 0.496051000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.39994483D-08 EMin= 4.31605140D-03 Quartic linear search produced a step of 0.00623. Iteration 1 RMS(Cart)= 0.00020276 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64008 0.00001 0.00000 0.00003 0.00003 2.64011 R2 2.63761 0.00000 0.00000 -0.00001 -0.00001 2.63759 R3 2.05256 0.00000 0.00000 0.00000 0.00000 2.05255 R4 2.61144 -0.00001 0.00000 -0.00005 -0.00005 2.61139 R5 2.64075 0.00000 0.00000 0.00000 -0.00001 2.64074 R6 2.69193 0.00001 0.00000 0.00000 0.00000 2.69194 R7 2.06487 0.00000 0.00000 -0.00001 -0.00001 2.06487 R8 2.07667 0.00000 0.00000 -0.00001 -0.00001 2.07666 R9 2.07676 0.00000 0.00000 0.00001 0.00001 2.07676 R10 2.63938 0.00000 0.00000 0.00001 0.00001 2.63939 R11 2.05397 0.00000 0.00000 0.00000 0.00000 2.05397 R12 2.63966 0.00000 0.00000 -0.00001 -0.00001 2.63966 R13 2.05314 0.00000 0.00000 0.00000 0.00000 2.05314 R14 2.63724 0.00000 0.00000 0.00001 0.00001 2.63725 R15 2.05399 0.00000 0.00000 0.00000 0.00000 2.05399 R16 2.05278 0.00000 0.00000 -0.00001 -0.00001 2.05277 A1 2.08819 0.00000 0.00000 0.00002 0.00002 2.08820 A2 2.07759 0.00000 0.00000 0.00000 0.00001 2.07759 A3 2.11730 0.00000 -0.00001 -0.00002 -0.00002 2.11728 A4 2.08856 -0.00001 0.00002 -0.00004 -0.00002 2.08854 A5 2.10098 -0.00001 0.00000 -0.00003 -0.00003 2.10095 A6 2.09306 0.00001 -0.00002 0.00007 0.00005 2.09311 A7 1.99575 0.00004 -0.00001 0.00019 0.00019 1.99593 A8 1.85968 0.00000 0.00000 -0.00001 -0.00001 1.85967 A9 1.94588 0.00001 -0.00001 0.00006 0.00005 1.94593 A10 1.94440 -0.00001 0.00001 -0.00003 -0.00003 1.94437 A11 1.90783 0.00000 0.00000 -0.00001 -0.00001 1.90783 A12 1.90843 0.00000 0.00000 0.00001 0.00000 1.90843 A13 1.89699 0.00000 0.00000 -0.00001 -0.00001 1.89697 A14 2.09939 0.00000 0.00000 0.00001 0.00001 2.09940 A15 2.08820 0.00000 0.00000 -0.00001 -0.00001 2.08819 A16 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A17 2.09027 0.00000 0.00000 -0.00002 -0.00002 2.09025 A18 2.09651 0.00000 0.00000 0.00002 0.00001 2.09653 A19 2.09638 0.00000 0.00000 0.00001 0.00001 2.09639 A20 2.09945 0.00000 0.00000 0.00002 0.00002 2.09948 A21 2.09551 0.00000 0.00000 0.00000 0.00000 2.09551 A22 2.08821 0.00000 0.00000 -0.00002 -0.00002 2.08819 A23 2.08807 0.00000 0.00000 0.00000 0.00001 2.08808 A24 2.07909 0.00001 -0.00001 0.00005 0.00004 2.07914 A25 2.11590 -0.00001 0.00001 -0.00005 -0.00005 2.11585 D1 -3.10328 0.00002 0.00006 0.00009 0.00015 -3.10313 D2 0.00167 -0.00002 -0.00006 -0.00001 -0.00007 0.00160 D3 0.02270 0.00002 0.00006 0.00015 0.00021 0.02292 D4 3.12766 -0.00001 -0.00006 0.00005 -0.00001 3.12764 D5 -0.00380 0.00001 0.00003 0.00001 0.00004 -0.00376 D6 3.13444 0.00001 0.00002 0.00003 0.00004 3.13448 D7 -3.12942 0.00000 0.00003 -0.00005 -0.00002 -3.12944 D8 0.00882 0.00000 0.00001 -0.00003 -0.00002 0.00880 D9 -1.63363 -0.00011 0.00000 0.00000 0.00000 -1.63363 D10 1.54444 -0.00007 0.00012 0.00011 0.00023 1.54466 D11 -0.00053 0.00002 0.00005 0.00001 0.00006 -0.00047 D12 -3.12583 0.00002 0.00004 0.00006 0.00010 -3.12573 D13 3.10432 -0.00002 -0.00007 -0.00010 -0.00017 3.10416 D14 -0.02097 -0.00002 -0.00008 -0.00005 -0.00013 -0.02110 D15 -3.13834 0.00000 -0.00004 -0.00007 -0.00011 -3.13845 D16 -1.05800 0.00000 -0.00004 -0.00005 -0.00009 -1.05810 D17 1.06461 0.00000 -0.00004 -0.00005 -0.00010 1.06452 D18 0.00478 0.00000 0.00001 0.00000 0.00000 0.00479 D19 3.13952 0.00000 -0.00001 0.00002 0.00001 3.13953 D20 -3.13345 0.00001 0.00002 -0.00002 0.00000 -3.13345 D21 0.00129 0.00000 0.00001 0.00000 0.00001 0.00130 D22 -0.00363 0.00000 -0.00002 0.00000 -0.00002 -0.00365 D23 3.13263 -0.00001 -0.00002 0.00000 -0.00002 3.13261 D24 -3.13837 0.00000 0.00000 -0.00002 -0.00002 -3.13840 D25 -0.00211 0.00000 0.00000 -0.00003 -0.00003 -0.00214 D26 0.00152 -0.00001 -0.00002 0.00000 -0.00002 0.00150 D27 3.12646 -0.00001 0.00000 -0.00005 -0.00005 3.12640 D28 -3.13477 0.00000 -0.00001 0.00000 -0.00001 -3.13478 D29 -0.00983 0.00000 0.00000 -0.00005 -0.00005 -0.00988 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000834 0.001800 YES RMS Displacement 0.000203 0.001200 YES Predicted change in Energy=-7.638947D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3971 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3958 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0862 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3819 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3974 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4245 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0927 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0989 -DE/DX = 0.0 ! ! R9 R(4,16) 1.099 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3967 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0869 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3968 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0865 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3956 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0863 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.6442 -DE/DX = 0.0 ! ! A2 A(2,1,13) 119.037 -DE/DX = 0.0 ! ! A3 A(5,1,13) 121.3126 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6657 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.3775 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.9235 -DE/DX = 0.0 ! ! A7 A(2,3,4) 114.3479 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.5519 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.4905 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.4058 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.3108 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.345 -DE/DX = 0.0 ! ! A13 A(15,4,16) 108.6894 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.2862 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.645 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0685 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.7638 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.1214 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.1136 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.2899 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.064 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.6454 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.6379 -DE/DX = 0.0 ! ! A24 A(2,8,9) 119.1233 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.2321 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -177.8048 -DE/DX = 0.0 ! ! D2 D(5,1,2,8) 0.0959 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) 1.3008 -DE/DX = 0.0 ! ! D4 D(13,1,2,8) 179.2015 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -0.2179 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) 179.5902 -DE/DX = 0.0 ! ! D7 D(13,1,5,6) -179.3027 -DE/DX = 0.0 ! ! D8 D(13,1,5,12) 0.5055 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -93.6 -DE/DX = -0.0001 ! ! D10 D(8,2,3,4) 88.4896 -DE/DX = -0.0001 ! ! D11 D(1,2,8,7) -0.0306 -DE/DX = 0.0 ! ! D12 D(1,2,8,9) -179.0967 -DE/DX = 0.0 ! ! D13 D(3,2,8,7) 177.8647 -DE/DX = 0.0 ! ! D14 D(3,2,8,9) -1.2014 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -179.8136 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -60.6191 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 60.9979 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) 0.274 -DE/DX = 0.0 ! ! D19 D(1,5,6,11) 179.8814 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) -179.5333 -DE/DX = 0.0 ! ! D21 D(12,5,6,11) 0.074 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.2081 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 179.4864 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) -179.8155 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.121 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) 0.0869 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) 179.1328 -DE/DX = 0.0 ! ! D28 D(10,7,8,2) -179.6089 -DE/DX = 0.0 ! ! D29 D(10,7,8,9) -0.563 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01639868 RMS(Int)= 0.00480974 Iteration 2 RMS(Cart)= 0.00017482 RMS(Int)= 0.00480765 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00480765 Iteration 1 RMS(Cart)= 0.00671876 RMS(Int)= 0.00197049 Iteration 2 RMS(Cart)= 0.00275390 RMS(Int)= 0.00219582 Iteration 3 RMS(Cart)= 0.00112871 RMS(Int)= 0.00239776 Iteration 4 RMS(Cart)= 0.00046261 RMS(Int)= 0.00249413 Iteration 5 RMS(Cart)= 0.00018960 RMS(Int)= 0.00253559 Iteration 6 RMS(Cart)= 0.00007771 RMS(Int)= 0.00255289 Iteration 7 RMS(Cart)= 0.00003185 RMS(Int)= 0.00256003 Iteration 8 RMS(Cart)= 0.00001305 RMS(Int)= 0.00256297 Iteration 9 RMS(Cart)= 0.00000535 RMS(Int)= 0.00256417 Iteration 10 RMS(Cart)= 0.00000219 RMS(Int)= 0.00256467 Iteration 11 RMS(Cart)= 0.00000090 RMS(Int)= 0.00256487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.103042 -0.633638 -0.208335 2 6 0 0.250875 0.339632 0.729329 3 8 0 1.585576 0.582627 0.992313 4 6 0 2.131274 -0.210245 2.042542 5 6 0 -1.450303 -0.854911 -0.498279 6 6 0 -2.441262 -0.114749 0.150658 7 6 0 -2.080152 0.853125 1.090967 8 6 0 -0.735184 1.081206 1.385369 9 1 0 -0.436531 1.838023 2.105124 10 1 0 -2.847074 1.435760 1.594734 11 1 0 -3.489117 -0.288247 -0.078097 12 1 0 -1.725545 -1.605874 -1.234282 13 1 0 0.681613 -1.193131 -0.709385 14 1 0 3.178492 0.084925 2.143415 15 1 0 1.610335 -0.032381 2.993733 16 1 0 2.076290 -1.282121 1.805975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397041 0.000000 3 O 2.402558 1.381895 0.000000 4 C 3.199668 2.358557 1.424575 0.000000 5 C 1.395759 2.414117 3.674907 4.438362 0.000000 6 C 2.421858 2.790864 4.172546 4.949387 1.396767 7 C 2.794211 2.414156 3.677018 4.446612 2.416567 8 C 2.424910 1.397367 2.406034 3.211900 2.794293 9 H 3.401825 2.147212 2.627410 3.285261 3.880378 10 H 3.881131 3.398193 4.554023 5.262491 3.402770 11 H 3.406136 3.877333 5.258965 6.007661 2.157411 12 H 2.151820 3.398087 4.550910 5.249801 1.086924 13 H 1.086171 2.145878 2.620351 3.262006 2.168877 14 H 4.100673 3.261204 2.027344 1.092688 5.411800 15 H 3.681087 2.667218 2.093926 1.098988 4.715740 16 H 3.037674 2.668593 2.092876 1.099047 4.234260 6 7 8 9 10 6 C 0.000000 7 C 1.396911 0.000000 8 C 2.421884 1.395577 0.000000 9 H 3.413532 2.167955 1.086284 0.000000 10 H 2.157340 1.086929 2.151655 2.496603 0.000000 11 H 1.086477 2.157457 3.406066 4.313439 2.486521 12 H 2.157259 3.402823 3.881210 4.967254 4.302638 13 H 3.413932 3.880178 3.401165 4.284811 4.967058 14 H 5.965952 5.417667 4.109023 4.017862 6.199456 15 H 4.950283 4.245508 3.054238 2.911649 4.897053 16 H 4.950870 4.727211 3.696838 4.017345 5.627701 11 12 13 14 15 11 H 0.000000 12 H 2.486582 0.000000 13 H 4.314201 2.498056 0.000000 14 H 7.037854 6.190090 4.000787 0.000000 15 H 5.958693 5.610712 3.990356 1.787713 0.000000 16 H 5.959134 4.878723 2.877513 1.788163 1.785982 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7945605 1.5501934 1.2583492 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0356033624 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.73D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000252 0.010462 0.007514 Rot= 1.000000 0.000551 0.000407 -0.000470 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766500334 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000389568 0.000408898 -0.000510693 2 6 0.000201208 -0.001635887 0.001398883 3 8 -0.000054445 0.000868173 -0.000067684 4 6 -0.000028137 -0.000068033 -0.000111623 5 6 0.000082516 -0.000074237 -0.000041197 6 6 0.000011330 0.000022881 0.000135536 7 6 -0.000075320 0.000001988 -0.000247779 8 6 0.000267094 0.000492383 -0.000404874 9 1 0.000068896 -0.000069738 -0.000011330 10 1 0.000003106 -0.000024086 0.000012525 11 1 0.000003570 0.000003680 -0.000010708 12 1 -0.000020224 0.000000420 0.000001460 13 1 -0.000034166 -0.000003441 -0.000095552 14 1 0.000007756 -0.000027442 -0.000046588 15 1 -0.000064721 0.000063644 -0.000081438 16 1 0.000021104 0.000040797 0.000081062 ------------------------------------------------------------------- Cartesian Forces: Max 0.001635887 RMS 0.000372438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000662616 RMS 0.000170275 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 76 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00432 0.01762 0.01812 0.02041 0.02175 Eigenvalues --- 0.02299 0.02415 0.02513 0.02769 0.02863 Eigenvalues --- 0.09707 0.10120 0.11729 0.12132 0.13213 Eigenvalues --- 0.14663 0.15679 0.15970 0.18471 0.18851 Eigenvalues --- 0.19697 0.20662 0.21687 0.22182 0.25445 Eigenvalues --- 0.31775 0.33159 0.33713 0.34499 0.35176 Eigenvalues --- 0.35186 0.35271 0.35389 0.35460 0.37535 Eigenvalues --- 0.39685 0.42288 0.45124 0.47711 0.48342 Eigenvalues --- 0.496041000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.78540209D-05 EMin= 4.31604373D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00628855 RMS(Int)= 0.00002662 Iteration 2 RMS(Cart)= 0.00003812 RMS(Int)= 0.00001533 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001533 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64003 0.00028 0.00000 0.00048 0.00048 2.64051 R2 2.63760 -0.00006 0.00000 -0.00022 -0.00022 2.63738 R3 2.05257 0.00002 0.00000 0.00012 0.00012 2.05269 R4 2.61140 0.00000 0.00000 0.00008 0.00008 2.61148 R5 2.64064 -0.00020 0.00000 -0.00035 -0.00034 2.64030 R6 2.69206 -0.00014 0.00000 -0.00012 -0.00012 2.69194 R7 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 R8 2.07679 -0.00003 0.00000 -0.00001 -0.00001 2.07678 R9 2.07690 -0.00006 0.00000 -0.00022 -0.00022 2.07668 R10 2.63951 -0.00001 0.00000 0.00011 0.00010 2.63961 R11 2.05399 0.00000 0.00000 -0.00001 -0.00001 2.05397 R12 2.63978 -0.00010 0.00000 -0.00034 -0.00034 2.63944 R13 2.05314 0.00000 0.00000 0.00000 0.00000 2.05315 R14 2.63726 0.00010 0.00000 0.00022 0.00022 2.63748 R15 2.05400 -0.00001 0.00000 -0.00002 -0.00002 2.05398 R16 2.05278 -0.00004 0.00000 -0.00013 -0.00013 2.05265 A1 2.08794 0.00006 0.00000 0.00012 0.00012 2.08806 A2 2.07769 0.00005 0.00000 0.00085 0.00085 2.07854 A3 2.11743 -0.00011 0.00000 -0.00096 -0.00096 2.11647 A4 2.08853 0.00066 0.00000 0.00330 0.00323 2.09176 A5 2.10140 -0.00010 0.00000 -0.00031 -0.00036 2.10105 A6 2.09312 -0.00057 0.00000 -0.00330 -0.00336 2.08975 A7 1.99589 -0.00013 0.00000 -0.00027 -0.00027 1.99562 A8 1.85963 0.00000 0.00000 0.00010 0.00010 1.85973 A9 1.94596 -0.00020 0.00000 -0.00125 -0.00125 1.94470 A10 1.94438 0.00014 0.00000 0.00114 0.00114 1.94553 A11 1.90781 0.00008 0.00000 0.00044 0.00044 1.90825 A12 1.90845 -0.00003 0.00000 -0.00040 -0.00040 1.90805 A13 1.89698 0.00001 0.00000 -0.00003 -0.00003 1.89695 A14 2.09936 -0.00004 0.00000 0.00005 0.00005 2.09941 A15 2.08820 0.00004 0.00000 0.00003 0.00003 2.08823 A16 2.09562 0.00000 0.00000 -0.00009 -0.00009 2.09553 A17 2.09035 0.00000 0.00000 -0.00001 -0.00002 2.09033 A18 2.09648 -0.00001 0.00000 -0.00009 -0.00009 2.09639 A19 2.09634 0.00000 0.00000 0.00009 0.00010 2.09644 A20 2.09945 0.00005 0.00000 -0.00007 -0.00007 2.09937 A21 2.09554 -0.00003 0.00000 0.00001 0.00001 2.09555 A22 2.08819 -0.00002 0.00000 0.00006 0.00006 2.08826 A23 2.08782 0.00002 0.00000 0.00031 0.00032 2.08814 A24 2.07922 -0.00010 0.00000 -0.00113 -0.00114 2.07808 A25 2.11601 0.00007 0.00000 0.00085 0.00084 2.11685 D1 -3.11333 0.00031 0.00000 0.01006 0.01010 -3.10323 D2 0.01068 -0.00028 0.00000 -0.01029 -0.01029 0.00039 D3 0.01148 0.00032 0.00000 0.01072 0.01075 0.02223 D4 3.13549 -0.00027 0.00000 -0.00963 -0.00964 3.12585 D5 -0.00737 0.00013 0.00000 0.00519 0.00520 -0.00217 D6 3.13206 0.00007 0.00000 0.00255 0.00255 3.13461 D7 -3.13179 0.00011 0.00000 0.00450 0.00451 -3.12727 D8 0.00764 0.00006 0.00000 0.00186 0.00187 0.00951 D9 -1.57080 -0.00035 0.00000 0.00000 0.00000 -1.57080 D10 1.58829 0.00024 0.00000 0.02023 0.02023 1.60852 D11 -0.00955 0.00025 0.00000 0.00896 0.00895 -0.00060 D12 -3.13359 0.00022 0.00000 0.00701 0.00700 -3.12659 D13 3.11441 -0.00033 0.00000 -0.01139 -0.01135 3.10306 D14 -0.00962 -0.00036 0.00000 -0.01334 -0.01330 -0.02293 D15 -3.13845 -0.00002 0.00000 -0.00678 -0.00678 3.13796 D16 -1.05813 -0.00003 0.00000 -0.00688 -0.00688 -1.06501 D17 1.06453 -0.00006 0.00000 -0.00699 -0.00699 1.05753 D18 0.00298 0.00006 0.00000 0.00118 0.00117 0.00415 D19 3.14012 -0.00003 0.00000 -0.00136 -0.00137 3.13876 D20 -3.13643 0.00011 0.00000 0.00383 0.00383 -3.13260 D21 0.00071 0.00002 0.00000 0.00128 0.00129 0.00200 D22 -0.00185 -0.00009 0.00000 -0.00252 -0.00253 -0.00437 D23 3.13560 -0.00008 0.00000 -0.00256 -0.00256 3.13304 D24 -3.13899 0.00000 0.00000 0.00002 0.00001 -3.13898 D25 -0.00155 0.00001 0.00000 -0.00002 -0.00002 -0.00156 D26 0.00511 -0.00006 0.00000 -0.00251 -0.00251 0.00260 D27 3.12876 -0.00003 0.00000 -0.00054 -0.00053 3.12824 D28 -3.13235 -0.00007 0.00000 -0.00247 -0.00247 -3.13483 D29 -0.00870 -0.00004 0.00000 -0.00050 -0.00049 -0.00919 Item Value Threshold Converged? Maximum Force 0.000663 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.019841 0.001800 NO RMS Displacement 0.006298 0.001200 NO Predicted change in Energy=-1.895759D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.104913 -0.636305 -0.204224 2 6 0 0.247955 0.332732 0.738583 3 8 0 1.581367 0.585410 0.999200 4 6 0 2.136779 -0.210195 2.042159 5 6 0 -1.451633 -0.855702 -0.497534 6 6 0 -2.443256 -0.113729 0.148430 7 6 0 -2.083169 0.854957 1.088026 8 6 0 -0.738576 1.080044 1.386972 9 1 0 -0.439667 1.837570 2.105769 10 1 0 -2.850418 1.440639 1.587725 11 1 0 -3.490674 -0.285001 -0.083986 12 1 0 -1.725999 -1.604897 -1.235652 13 1 0 0.679706 -1.194859 -0.706515 14 1 0 3.183633 0.088095 2.137453 15 1 0 1.620835 -0.037398 2.996993 16 1 0 2.084273 -1.281362 1.802380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397295 0.000000 3 O 2.405069 1.381938 0.000000 4 C 3.202029 2.358333 1.424511 0.000000 5 C 1.395644 2.414324 3.676426 4.443357 0.000000 6 C 2.421838 2.791098 4.172552 4.957039 1.396821 7 C 2.794150 2.414326 3.675509 4.455657 2.416442 8 C 2.424725 1.397186 2.403574 3.218952 2.794088 9 H 3.401204 2.146290 2.622399 3.291726 3.880074 10 H 3.881054 3.398297 4.551758 5.272940 3.402659 11 H 3.406061 3.877572 5.258945 6.016171 2.157408 12 H 2.151728 3.398309 4.553095 5.254550 1.086917 13 H 1.086235 2.146684 2.625226 3.263102 2.168250 14 H 4.101553 3.261117 2.027362 1.092685 5.414758 15 H 3.685740 2.668747 2.092994 1.098983 4.724552 16 H 3.038929 2.666276 2.093525 1.098931 4.239508 6 7 8 9 10 6 C 0.000000 7 C 1.396730 0.000000 8 C 2.421779 1.395694 0.000000 9 H 3.413665 2.168508 1.086214 0.000000 10 H 2.157177 1.086920 2.151791 2.497528 0.000000 11 H 1.086479 2.157356 3.406040 4.313812 2.486439 12 H 2.157248 3.402636 3.880988 4.966923 4.302449 13 H 3.413600 3.880155 3.401382 4.284573 4.967008 14 H 5.971501 5.424811 4.114719 4.023676 6.208168 15 H 4.963564 4.261466 3.067191 2.924970 4.915560 16 H 4.959580 4.737271 3.703685 4.023687 5.639729 11 12 13 14 15 11 H 0.000000 12 H 2.486470 0.000000 13 H 4.313636 2.497106 0.000000 14 H 7.044172 6.192620 4.000472 0.000000 15 H 5.973379 5.619042 3.992669 1.787986 0.000000 16 H 5.969183 4.883901 2.876603 1.787813 1.785867 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8045606 1.5477844 1.2561251 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9750025366 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.72D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.001621 -0.000686 0.003482 Rot= 1.000000 -0.000009 0.000269 -0.000059 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766519417 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001422 -0.000006877 -0.000005124 2 6 0.000013729 0.000013895 0.000002235 3 8 -0.000024406 -0.000005774 0.000006144 4 6 0.000015931 0.000005649 0.000005010 5 6 0.000003241 0.000002600 0.000001843 6 6 -0.000007007 -0.000001523 -0.000003140 7 6 0.000004573 -0.000000257 -0.000001732 8 6 -0.000000909 0.000002628 -0.000002150 9 1 -0.000005526 0.000000466 -0.000004151 10 1 0.000000005 0.000000928 -0.000001082 11 1 0.000000913 -0.000001646 0.000001431 12 1 0.000000595 -0.000002975 0.000000600 13 1 -0.000001626 -0.000003734 0.000003313 14 1 -0.000002186 0.000000087 0.000000166 15 1 0.000006432 -0.000002255 -0.000001611 16 1 -0.000002338 -0.000001213 -0.000001753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024406 RMS 0.000005977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040084 RMS 0.000006291 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 76 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.91D-05 DEPred=-1.90D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.92D-02 DXNew= 6.1328D-01 1.1754D-01 Trust test= 1.01D+00 RLast= 3.92D-02 DXMaxT set to 3.65D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00431 0.01762 0.01813 0.02039 0.02176 Eigenvalues --- 0.02298 0.02397 0.02509 0.02769 0.02859 Eigenvalues --- 0.09708 0.10120 0.11733 0.12133 0.13214 Eigenvalues --- 0.14665 0.15679 0.15970 0.18507 0.18847 Eigenvalues --- 0.19692 0.20664 0.21724 0.22183 0.25462 Eigenvalues --- 0.31803 0.33156 0.33712 0.34501 0.35175 Eigenvalues --- 0.35186 0.35271 0.35389 0.35459 0.37545 Eigenvalues --- 0.39690 0.42287 0.45127 0.47705 0.48348 Eigenvalues --- 0.496011000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.54859185D-08 EMin= 4.31136101D-03 Quartic linear search produced a step of 0.00895. Iteration 1 RMS(Cart)= 0.00024862 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64051 0.00001 0.00000 0.00003 0.00003 2.64054 R2 2.63738 0.00000 0.00000 -0.00001 -0.00001 2.63737 R3 2.05269 0.00000 0.00000 0.00000 0.00000 2.05268 R4 2.61148 -0.00001 0.00000 -0.00005 -0.00005 2.61144 R5 2.64030 0.00000 0.00000 0.00001 0.00000 2.64030 R6 2.69194 0.00001 0.00000 0.00000 0.00000 2.69194 R7 2.06488 0.00000 0.00000 -0.00001 -0.00001 2.06487 R8 2.07678 -0.00001 0.00000 -0.00001 -0.00001 2.07676 R9 2.07668 0.00000 0.00000 0.00001 0.00001 2.07668 R10 2.63961 0.00000 0.00000 0.00001 0.00001 2.63962 R11 2.05397 0.00000 0.00000 0.00000 0.00000 2.05398 R12 2.63944 0.00000 0.00000 0.00000 0.00000 2.63943 R13 2.05315 0.00000 0.00000 0.00000 0.00000 2.05314 R14 2.63748 0.00000 0.00000 0.00000 0.00000 2.63748 R15 2.05398 0.00000 0.00000 0.00000 0.00000 2.05398 R16 2.05265 0.00000 0.00000 -0.00001 -0.00001 2.05264 A1 2.08806 0.00000 0.00000 0.00001 0.00002 2.08808 A2 2.07854 0.00000 0.00001 0.00000 0.00000 2.07854 A3 2.11647 0.00000 -0.00001 -0.00001 -0.00002 2.11645 A4 2.09176 -0.00001 0.00003 -0.00005 -0.00002 2.09174 A5 2.10105 -0.00001 0.00000 -0.00002 -0.00003 2.10102 A6 2.08975 0.00001 -0.00003 0.00007 0.00004 2.08980 A7 1.99562 0.00004 0.00000 0.00020 0.00020 1.99582 A8 1.85973 0.00000 0.00000 -0.00001 -0.00001 1.85972 A9 1.94470 0.00001 -0.00001 0.00006 0.00005 1.94475 A10 1.94553 -0.00001 0.00001 -0.00004 -0.00003 1.94550 A11 1.90825 0.00000 0.00000 -0.00001 -0.00001 1.90824 A12 1.90805 0.00000 0.00000 0.00000 0.00000 1.90804 A13 1.89695 0.00000 0.00000 0.00000 0.00000 1.89695 A14 2.09941 0.00000 0.00000 0.00001 0.00001 2.09942 A15 2.08823 0.00000 0.00000 -0.00001 -0.00001 2.08822 A16 2.09553 0.00000 0.00000 0.00000 0.00000 2.09554 A17 2.09033 0.00000 0.00000 -0.00002 -0.00002 2.09031 A18 2.09639 0.00000 0.00000 0.00001 0.00001 2.09641 A19 2.09644 0.00000 0.00000 0.00001 0.00001 2.09645 A20 2.09937 0.00000 0.00000 0.00002 0.00002 2.09940 A21 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A22 2.08826 0.00000 0.00000 -0.00002 -0.00002 2.08824 A23 2.08814 0.00000 0.00000 0.00000 0.00001 2.08814 A24 2.07808 0.00000 -0.00001 0.00004 0.00003 2.07812 A25 2.11685 0.00000 0.00001 -0.00005 -0.00004 2.11681 D1 -3.10323 0.00000 0.00009 0.00009 0.00018 -3.10305 D2 0.00039 0.00000 -0.00009 0.00002 -0.00007 0.00031 D3 0.02223 0.00000 0.00010 0.00017 0.00027 0.02250 D4 3.12585 0.00000 -0.00009 0.00010 0.00001 3.12586 D5 -0.00217 0.00000 0.00005 0.00000 0.00004 -0.00213 D6 3.13461 0.00000 0.00002 0.00002 0.00004 3.13466 D7 -3.12727 0.00000 0.00004 -0.00008 -0.00004 -3.12732 D8 0.00951 0.00000 0.00002 -0.00006 -0.00004 0.00946 D9 -1.57080 0.00001 0.00000 0.00000 0.00000 -1.57080 D10 1.60852 0.00002 0.00018 0.00008 0.00026 1.60878 D11 -0.00060 0.00000 0.00008 -0.00001 0.00007 -0.00054 D12 -3.12659 0.00000 0.00006 0.00003 0.00010 -3.12649 D13 3.10306 0.00000 -0.00010 -0.00009 -0.00020 3.10286 D14 -0.02293 0.00000 -0.00012 -0.00005 -0.00016 -0.02309 D15 3.13796 0.00000 -0.00006 -0.00027 -0.00033 3.13763 D16 -1.06501 0.00000 -0.00006 -0.00026 -0.00032 -1.06533 D17 1.05753 0.00000 -0.00006 -0.00024 -0.00031 1.05723 D18 0.00415 0.00000 0.00001 -0.00001 0.00000 0.00415 D19 3.13876 0.00000 -0.00001 0.00002 0.00001 3.13877 D20 -3.13260 0.00000 0.00003 -0.00004 0.00000 -3.13261 D21 0.00200 0.00000 0.00001 0.00000 0.00001 0.00201 D22 -0.00437 0.00000 -0.00002 0.00001 -0.00001 -0.00438 D23 3.13304 0.00000 -0.00002 0.00000 -0.00003 3.13301 D24 -3.13898 0.00000 0.00000 -0.00002 -0.00002 -3.13900 D25 -0.00156 0.00000 0.00000 -0.00004 -0.00004 -0.00160 D26 0.00260 0.00000 -0.00002 0.00000 -0.00002 0.00258 D27 3.12824 0.00000 0.00000 -0.00005 -0.00005 3.12818 D28 -3.13483 0.00000 -0.00002 0.00002 -0.00001 -3.13483 D29 -0.00919 0.00000 0.00000 -0.00003 -0.00004 -0.00923 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001160 0.001800 YES RMS Displacement 0.000249 0.001200 YES Predicted change in Energy=-9.248367D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3973 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3956 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0862 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3819 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3972 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4245 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0927 -DE/DX = 0.0 ! ! R8 R(4,15) 1.099 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0989 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3968 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0869 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3967 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0865 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3957 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0862 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.6373 -DE/DX = 0.0 ! ! A2 A(2,1,13) 119.0914 -DE/DX = 0.0 ! ! A3 A(5,1,13) 121.2647 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.8492 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.3811 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.7341 -DE/DX = 0.0 ! ! A7 A(2,3,4) 114.3406 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.5545 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.4233 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.4704 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.3348 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.3231 -DE/DX = 0.0 ! ! A13 A(15,4,16) 108.6874 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.2873 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.6469 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0653 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.7671 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.1144 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.1173 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.2853 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.066 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.6483 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.6416 -DE/DX = 0.0 ! ! A24 A(2,8,9) 119.0655 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.2867 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -177.8021 -DE/DX = 0.0 ! ! D2 D(5,1,2,8) 0.0221 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) 1.2739 -DE/DX = 0.0 ! ! D4 D(13,1,2,8) 179.0982 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -0.1242 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) 179.6 -DE/DX = 0.0 ! ! D7 D(13,1,5,6) -179.1796 -DE/DX = 0.0 ! ! D8 D(13,1,5,12) 0.5446 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -90.0001 -DE/DX = 0.0 ! ! D10 D(8,2,3,4) 92.1615 -DE/DX = 0.0 ! ! D11 D(1,2,8,7) -0.0346 -DE/DX = 0.0 ! ! D12 D(1,2,8,9) -179.1405 -DE/DX = 0.0 ! ! D13 D(3,2,8,7) 177.7922 -DE/DX = 0.0 ! ! D14 D(3,2,8,9) -1.3138 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) 179.7919 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -61.0204 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 60.5921 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) 0.238 -DE/DX = 0.0 ! ! D19 D(1,5,6,11) 179.8376 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) -179.485 -DE/DX = 0.0 ! ! D21 D(12,5,6,11) 0.1145 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.2505 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 179.51 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) -179.8501 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.0896 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) 0.1491 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) 179.2347 -DE/DX = 0.0 ! ! D28 D(10,7,8,2) -179.6124 -DE/DX = 0.0 ! ! D29 D(10,7,8,9) -0.5268 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01636385 RMS(Int)= 0.00480982 Iteration 2 RMS(Cart)= 0.00017562 RMS(Int)= 0.00480772 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00480772 Iteration 1 RMS(Cart)= 0.00670238 RMS(Int)= 0.00197055 Iteration 2 RMS(Cart)= 0.00274698 RMS(Int)= 0.00219588 Iteration 3 RMS(Cart)= 0.00112586 RMS(Int)= 0.00239784 Iteration 4 RMS(Cart)= 0.00046144 RMS(Int)= 0.00249421 Iteration 5 RMS(Cart)= 0.00018913 RMS(Int)= 0.00253568 Iteration 6 RMS(Cart)= 0.00007752 RMS(Int)= 0.00255299 Iteration 7 RMS(Cart)= 0.00003177 RMS(Int)= 0.00256013 Iteration 8 RMS(Cart)= 0.00001302 RMS(Int)= 0.00256307 Iteration 9 RMS(Cart)= 0.00000534 RMS(Int)= 0.00256427 Iteration 10 RMS(Cart)= 0.00000219 RMS(Int)= 0.00256477 Iteration 11 RMS(Cart)= 0.00000090 RMS(Int)= 0.00256497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.098491 -0.631244 -0.184206 2 6 0 0.244827 0.354164 0.745015 3 8 0 1.575441 0.608167 1.018234 4 6 0 2.137247 -0.225269 2.027777 5 6 0 -1.442631 -0.860554 -0.481727 6 6 0 -2.441043 -0.115090 0.149748 7 6 0 -2.090491 0.865547 1.080610 8 6 0 -0.748545 1.100638 1.383735 9 1 0 -0.456992 1.865930 2.097307 10 1 0 -2.863187 1.451981 1.570958 11 1 0 -3.486455 -0.294522 -0.085526 12 1 0 -1.709735 -1.620988 -1.210977 13 1 0 0.691318 -1.193869 -0.673667 14 1 0 3.181180 0.078500 2.136856 15 1 0 1.618825 -0.097429 2.988396 16 1 0 2.094973 -1.285962 1.743249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397265 0.000000 3 O 2.405005 1.381918 0.000000 4 C 3.171152 2.358489 1.424577 0.000000 5 C 1.395641 2.414115 3.676381 4.417773 0.000000 6 C 2.421877 2.790778 4.172470 4.949734 1.396891 7 C 2.794317 2.414094 3.675486 4.467749 2.416619 8 C 2.424959 1.397131 2.403545 3.240465 2.794276 9 H 3.401427 2.146318 2.622432 3.332870 3.880286 10 H 3.881233 3.398108 4.551807 5.293977 3.402839 11 H 3.406086 3.877249 5.258890 6.008067 2.157449 12 H 2.151734 3.398153 4.553119 5.218891 1.086927 13 H 1.086240 2.146723 2.625173 3.213517 2.168335 14 H 4.080111 3.261192 2.027377 1.092689 5.396149 15 H 3.646854 2.669189 2.093153 1.099043 4.690057 16 H 2.992495 2.666369 2.093629 1.099005 4.200730 6 7 8 9 10 6 C 0.000000 7 C 1.396796 0.000000 8 C 2.421832 1.395698 0.000000 9 H 3.413779 2.168585 1.086214 0.000000 10 H 2.157256 1.086924 2.151791 2.497634 0.000000 11 H 1.086479 2.157394 3.406076 4.313927 2.486499 12 H 2.157339 3.402823 3.881194 4.967163 4.302645 13 H 3.413717 3.880354 3.401599 4.284774 4.967230 14 H 5.966193 5.433748 4.129732 4.053734 6.224231 15 H 4.953864 4.280888 3.100765 2.992964 4.949569 16 H 4.948295 4.752494 3.729706 4.070909 5.666513 11 12 13 14 15 11 H 0.000000 12 H 2.486541 0.000000 13 H 4.313760 2.497236 0.000000 14 H 7.038145 6.165816 3.964514 0.000000 15 H 5.962528 5.570932 3.933594 1.788022 0.000000 16 H 5.956485 4.828612 2.796464 1.787883 1.785979 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7958545 1.5503934 1.2579991 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0385808980 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.73D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000227 0.009954 0.008027 Rot= 1.000000 0.000541 0.000454 -0.000427 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766508324 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000398909 0.000349065 -0.000471282 2 6 0.000254734 -0.001540440 0.001292474 3 8 -0.000154580 0.000876369 0.000049502 4 6 0.000017319 -0.000128816 -0.000163627 5 6 0.000090982 -0.000059586 -0.000030302 6 6 -0.000003476 0.000018237 0.000129437 7 6 -0.000054188 -0.000000703 -0.000256292 8 6 0.000251200 0.000504213 -0.000418177 9 1 0.000060446 -0.000076681 -0.000009353 10 1 0.000005655 -0.000023554 0.000014635 11 1 0.000003639 0.000001517 -0.000007664 12 1 -0.000019686 -0.000000700 0.000003625 13 1 -0.000048603 -0.000005863 -0.000092961 14 1 0.000004104 -0.000025593 -0.000049156 15 1 -0.000049700 0.000066717 -0.000081123 16 1 0.000041063 0.000045819 0.000090262 ------------------------------------------------------------------- Cartesian Forces: Max 0.001540440 RMS 0.000356212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000679974 RMS 0.000167359 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 77 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00431 0.01762 0.01813 0.02039 0.02176 Eigenvalues --- 0.02298 0.02397 0.02509 0.02769 0.02859 Eigenvalues --- 0.09708 0.10120 0.11732 0.12132 0.13213 Eigenvalues --- 0.14665 0.15679 0.15970 0.18505 0.18847 Eigenvalues --- 0.19685 0.20664 0.21723 0.22183 0.25471 Eigenvalues --- 0.31802 0.33156 0.33712 0.34501 0.35175 Eigenvalues --- 0.35186 0.35271 0.35389 0.35459 0.37545 Eigenvalues --- 0.39689 0.42288 0.45123 0.47705 0.48349 Eigenvalues --- 0.496011000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.00044629D-05 EMin= 4.31135286D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00726017 RMS(Int)= 0.00003063 Iteration 2 RMS(Cart)= 0.00004412 RMS(Int)= 0.00001645 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001645 Iteration 1 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64045 0.00029 0.00000 0.00053 0.00053 2.64098 R2 2.63738 -0.00007 0.00000 -0.00025 -0.00025 2.63713 R3 2.05270 0.00001 0.00000 0.00009 0.00009 2.05279 R4 2.61145 -0.00002 0.00000 -0.00011 -0.00011 2.61134 R5 2.64019 -0.00019 0.00000 -0.00030 -0.00030 2.63990 R6 2.69206 -0.00011 0.00000 -0.00012 -0.00012 2.69194 R7 2.06488 -0.00001 0.00000 -0.00002 -0.00002 2.06486 R8 2.07689 -0.00004 0.00000 -0.00005 -0.00005 2.07684 R9 2.07682 -0.00007 0.00000 -0.00024 -0.00024 2.07658 R10 2.63974 -0.00002 0.00000 0.00009 0.00008 2.63982 R11 2.05399 0.00000 0.00000 -0.00001 -0.00001 2.05398 R12 2.63956 -0.00010 0.00000 -0.00035 -0.00035 2.63921 R13 2.05315 0.00000 0.00000 0.00000 0.00000 2.05315 R14 2.63749 0.00009 0.00000 0.00020 0.00020 2.63768 R15 2.05399 -0.00001 0.00000 -0.00002 -0.00002 2.05397 R16 2.05265 -0.00004 0.00000 -0.00016 -0.00016 2.05249 A1 2.08781 0.00007 0.00000 0.00018 0.00019 2.08800 A2 2.07864 0.00005 0.00000 0.00094 0.00093 2.07957 A3 2.11661 -0.00012 0.00000 -0.00110 -0.00111 2.11550 A4 2.09173 0.00068 0.00000 0.00338 0.00330 2.09504 A5 2.10149 -0.00012 0.00000 -0.00046 -0.00051 2.10098 A6 2.08981 -0.00057 0.00000 -0.00326 -0.00333 2.08647 A7 1.99578 0.00003 0.00000 0.00071 0.00071 1.99649 A8 1.85967 -0.00002 0.00000 -0.00003 -0.00003 1.85964 A9 1.94478 -0.00019 0.00000 -0.00113 -0.00113 1.94366 A10 1.94551 0.00016 0.00000 0.00126 0.00126 1.94677 A11 1.90823 0.00007 0.00000 0.00035 0.00035 1.90858 A12 1.90806 -0.00004 0.00000 -0.00052 -0.00052 1.90754 A13 1.89696 0.00001 0.00000 0.00006 0.00006 1.89701 A14 2.09938 -0.00003 0.00000 0.00011 0.00011 2.09949 A15 2.08823 0.00003 0.00000 -0.00003 -0.00003 2.08820 A16 2.09557 0.00000 0.00000 -0.00009 -0.00008 2.09548 A17 2.09041 -0.00001 0.00000 -0.00013 -0.00013 2.09028 A18 2.09636 0.00000 0.00000 -0.00003 -0.00002 2.09633 A19 2.09641 0.00001 0.00000 0.00014 0.00015 2.09655 A20 2.09936 0.00006 0.00000 0.00000 0.00000 2.09936 A21 2.09557 -0.00003 0.00000 0.00001 0.00001 2.09558 A22 2.08824 -0.00003 0.00000 -0.00001 -0.00001 2.08824 A23 2.08787 0.00003 0.00000 0.00037 0.00038 2.08825 A24 2.07821 -0.00009 0.00000 -0.00107 -0.00108 2.07714 A25 2.11698 0.00006 0.00000 0.00073 0.00073 2.11770 D1 -3.11328 0.00030 0.00000 0.01064 0.01068 -3.10260 D2 0.00939 -0.00027 0.00000 -0.01057 -0.01057 -0.00118 D3 0.01104 0.00031 0.00000 0.01149 0.01152 0.02256 D4 3.13372 -0.00026 0.00000 -0.00973 -0.00973 3.12398 D5 -0.00573 0.00012 0.00000 0.00535 0.00536 -0.00038 D6 3.13223 0.00007 0.00000 0.00274 0.00274 3.13497 D7 -3.12967 0.00011 0.00000 0.00446 0.00448 -3.12520 D8 0.00829 0.00006 0.00000 0.00185 0.00186 0.01015 D9 -1.50797 -0.00023 0.00000 0.00000 0.00000 -1.50797 D10 1.65241 0.00033 0.00000 0.02104 0.02105 1.67346 D11 -0.00962 0.00024 0.00000 0.00918 0.00918 -0.00044 D12 -3.13434 0.00020 0.00000 0.00711 0.00710 -3.12724 D13 3.11308 -0.00032 0.00000 -0.01194 -0.01190 3.10118 D14 -0.01165 -0.00035 0.00000 -0.01401 -0.01397 -0.02562 D15 3.13763 -0.00001 0.00000 -0.00608 -0.00608 3.13155 D16 -1.06536 -0.00004 0.00000 -0.00630 -0.00630 -1.07166 D17 1.05723 -0.00004 0.00000 -0.00614 -0.00614 1.05110 D18 0.00235 0.00006 0.00000 0.00120 0.00120 0.00355 D19 3.13936 -0.00003 0.00000 -0.00131 -0.00131 3.13805 D20 -3.13560 0.00011 0.00000 0.00382 0.00383 -3.13177 D21 0.00142 0.00002 0.00000 0.00131 0.00131 0.00273 D22 -0.00258 -0.00009 0.00000 -0.00261 -0.00261 -0.00518 D23 3.13600 -0.00007 0.00000 -0.00258 -0.00258 3.13342 D24 -3.13959 -0.00001 0.00000 -0.00009 -0.00010 -3.13969 D25 -0.00101 0.00001 0.00000 -0.00007 -0.00007 -0.00108 D26 0.00618 -0.00005 0.00000 -0.00255 -0.00255 0.00364 D27 3.13053 -0.00002 0.00000 -0.00046 -0.00044 3.13008 D28 -3.13241 -0.00007 0.00000 -0.00258 -0.00258 -3.13498 D29 -0.00806 -0.00004 0.00000 -0.00048 -0.00047 -0.00854 Item Value Threshold Converged? Maximum Force 0.000680 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.023167 0.001800 NO RMS Displacement 0.007265 0.001200 NO Predicted change in Energy=-2.003662D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.100897 -0.634333 -0.179596 2 6 0 0.241455 0.346610 0.755115 3 8 0 1.570648 0.610125 1.025937 4 6 0 2.143752 -0.225178 2.027466 5 6 0 -1.444429 -0.861219 -0.481078 6 6 0 -2.443482 -0.113605 0.146927 7 6 0 -2.093854 0.867669 1.077185 8 6 0 -0.752374 1.099209 1.385539 9 1 0 -0.460691 1.865050 2.098343 10 1 0 -2.866770 1.457466 1.563113 11 1 0 -3.488407 -0.290432 -0.092445 12 1 0 -1.710593 -1.619816 -1.212571 13 1 0 0.688732 -1.196459 -0.670028 14 1 0 3.186951 0.083181 2.130394 15 1 0 1.631085 -0.103301 2.991910 16 1 0 2.105115 -1.284967 1.739568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397548 0.000000 3 O 2.407498 1.381860 0.000000 4 C 3.174426 2.358930 1.424514 0.000000 5 C 1.395510 2.414380 3.677857 4.424069 0.000000 6 C 2.421875 2.791161 4.172491 4.958991 1.396933 7 C 2.794171 2.414312 3.673899 4.478243 2.416401 8 C 2.424715 1.396974 2.401031 3.248633 2.794008 9 H 3.400791 2.145445 2.617486 3.340240 3.879909 10 H 3.881071 3.398224 4.549420 5.305869 3.402656 11 H 3.406037 3.877635 5.258880 6.018264 2.157471 12 H 2.151589 3.398399 4.555228 5.224828 1.086920 13 H 1.086288 2.147592 2.630174 3.215112 2.167594 14 H 4.081767 3.261400 2.027296 1.092677 5.400125 15 H 3.652424 2.671468 2.092290 1.099014 4.700518 16 H 2.995497 2.665411 2.094349 1.098876 4.208336 6 7 8 9 10 6 C 0.000000 7 C 1.396610 0.000000 8 C 2.421761 1.395802 0.000000 9 H 3.413878 2.169045 1.086131 0.000000 10 H 2.157086 1.086915 2.151872 2.498362 0.000000 11 H 1.086478 2.157315 3.406085 4.314246 2.486453 12 H 2.157321 3.402566 3.880910 4.966760 4.302422 13 H 3.413320 3.880227 3.401799 4.284611 4.967074 14 H 5.972825 5.441652 4.135867 4.059726 6.233619 15 H 4.969520 4.299317 3.115659 3.008055 4.970730 16 H 4.959670 4.764865 3.738298 4.078564 5.680820 11 12 13 14 15 11 H 0.000000 12 H 2.486478 0.000000 13 H 4.313117 2.496066 0.000000 14 H 7.045637 6.169404 3.964964 0.000000 15 H 5.979754 5.580707 3.936090 1.788212 0.000000 16 H 5.969327 4.835998 2.796449 1.787440 1.785888 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8075467 1.5475252 1.2552923 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9638842583 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.72D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.001915 -0.000939 0.003778 Rot= 1.000000 -0.000024 0.000311 -0.000018 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766528511 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003860 -0.000078798 0.000067251 2 6 0.000030311 0.000089470 -0.000142775 3 8 -0.000060876 0.000051759 0.000141958 4 6 0.000036293 -0.000060444 -0.000063362 5 6 0.000002170 0.000002980 0.000002359 6 6 -0.000007543 -0.000001325 -0.000002735 7 6 0.000006719 -0.000000551 0.000000054 8 6 -0.000005696 0.000004789 -0.000000378 9 1 -0.000004000 0.000000674 -0.000002593 10 1 0.000000832 0.000001982 0.000000021 11 1 0.000001028 -0.000002065 0.000002033 12 1 -0.000000373 -0.000003078 0.000001063 13 1 -0.000001144 -0.000003932 0.000004732 14 1 -0.000001297 -0.000000155 -0.000001758 15 1 0.000008539 -0.000000228 -0.000003074 16 1 -0.000001101 -0.000001080 -0.000002795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142775 RMS 0.000039778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152023 RMS 0.000024226 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 77 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.02D-05 DEPred=-2.00D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.02D-02 DXNew= 6.1328D-01 1.2072D-01 Trust test= 1.01D+00 RLast= 4.02D-02 DXMaxT set to 3.65D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00430 0.01760 0.01813 0.02036 0.02178 Eigenvalues --- 0.02295 0.02385 0.02507 0.02769 0.02856 Eigenvalues --- 0.09709 0.10120 0.11735 0.12134 0.13213 Eigenvalues --- 0.14665 0.15679 0.15970 0.18525 0.18842 Eigenvalues --- 0.19676 0.20665 0.21748 0.22184 0.25477 Eigenvalues --- 0.31830 0.33154 0.33710 0.34502 0.35175 Eigenvalues --- 0.35186 0.35271 0.35390 0.35459 0.37551 Eigenvalues --- 0.39690 0.42286 0.45127 0.47699 0.48355 Eigenvalues --- 0.496001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.54050840D-08 EMin= 4.30238830D-03 Quartic linear search produced a step of 0.00993. Iteration 1 RMS(Cart)= 0.00030471 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64098 0.00001 0.00001 0.00003 0.00003 2.64101 R2 2.63713 0.00000 0.00000 -0.00001 -0.00001 2.63712 R3 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R4 2.61134 -0.00001 0.00000 -0.00004 -0.00004 2.61129 R5 2.63990 0.00001 0.00000 0.00001 0.00001 2.63991 R6 2.69194 0.00001 0.00000 0.00000 0.00000 2.69194 R7 2.06486 0.00000 0.00000 0.00000 -0.00001 2.06485 R8 2.07684 -0.00001 0.00000 -0.00001 -0.00002 2.07682 R9 2.07658 0.00000 0.00000 0.00000 0.00000 2.07658 R10 2.63982 0.00000 0.00000 0.00001 0.00001 2.63983 R11 2.05398 0.00000 0.00000 0.00000 0.00000 2.05399 R12 2.63921 0.00000 0.00000 0.00000 0.00000 2.63921 R13 2.05315 0.00000 0.00000 0.00000 0.00000 2.05314 R14 2.63768 0.00000 0.00000 -0.00001 0.00000 2.63768 R15 2.05397 0.00000 0.00000 0.00000 0.00000 2.05397 R16 2.05249 0.00000 0.00000 0.00000 -0.00001 2.05248 A1 2.08800 0.00000 0.00000 0.00001 0.00001 2.08801 A2 2.07957 0.00000 0.00001 -0.00001 0.00000 2.07957 A3 2.11550 0.00000 -0.00001 0.00001 -0.00001 2.11549 A4 2.09504 0.00000 0.00003 -0.00005 -0.00002 2.09502 A5 2.10098 0.00000 -0.00001 -0.00002 -0.00002 2.10096 A6 2.08647 0.00001 -0.00003 0.00007 0.00003 2.08650 A7 1.99649 0.00003 0.00001 0.00016 0.00017 1.99666 A8 1.85964 0.00000 0.00000 -0.00002 -0.00002 1.85962 A9 1.94366 0.00001 -0.00001 0.00006 0.00005 1.94370 A10 1.94677 -0.00001 0.00001 -0.00003 -0.00002 1.94675 A11 1.90858 0.00000 0.00000 -0.00002 -0.00002 1.90856 A12 1.90754 0.00000 -0.00001 0.00000 -0.00001 1.90753 A13 1.89701 0.00000 0.00000 0.00002 0.00002 1.89703 A14 2.09949 0.00000 0.00000 0.00001 0.00001 2.09950 A15 2.08820 0.00000 0.00000 -0.00001 -0.00001 2.08819 A16 2.09548 0.00000 0.00000 0.00000 0.00000 2.09548 A17 2.09028 0.00000 0.00000 -0.00002 -0.00002 2.09026 A18 2.09633 0.00000 0.00000 0.00001 0.00001 2.09634 A19 2.09655 0.00000 0.00000 0.00001 0.00001 2.09657 A20 2.09936 0.00000 0.00000 0.00002 0.00002 2.09938 A21 2.09558 0.00000 0.00000 0.00000 0.00000 2.09559 A22 2.08824 0.00000 0.00000 -0.00002 -0.00002 2.08821 A23 2.08825 0.00000 0.00000 0.00000 0.00000 2.08825 A24 2.07714 0.00000 -0.00001 0.00004 0.00003 2.07716 A25 2.11770 0.00000 0.00001 -0.00004 -0.00003 2.11767 D1 -3.10260 -0.00002 0.00011 0.00008 0.00019 -3.10242 D2 -0.00118 0.00002 -0.00010 0.00004 -0.00006 -0.00124 D3 0.02256 -0.00002 0.00011 0.00019 0.00030 0.02286 D4 3.12398 0.00002 -0.00010 0.00015 0.00005 3.12403 D5 -0.00038 -0.00001 0.00005 -0.00001 0.00004 -0.00033 D6 3.13497 0.00000 0.00003 0.00002 0.00005 3.13502 D7 -3.12520 -0.00001 0.00004 -0.00012 -0.00007 -3.12527 D8 0.01015 0.00000 0.00002 -0.00009 -0.00007 0.01008 D9 -1.50797 0.00015 0.00000 0.00000 0.00000 -1.50796 D10 1.67346 0.00011 0.00021 0.00004 0.00025 1.67371 D11 -0.00044 -0.00002 0.00009 -0.00004 0.00005 -0.00039 D12 -3.12724 -0.00002 0.00007 0.00000 0.00007 -3.12717 D13 3.10118 0.00002 -0.00012 -0.00008 -0.00020 3.10098 D14 -0.02562 0.00002 -0.00014 -0.00004 -0.00018 -0.02580 D15 3.13155 0.00000 -0.00006 -0.00055 -0.00061 3.13094 D16 -1.07166 0.00000 -0.00006 -0.00056 -0.00062 -1.07228 D17 1.05110 0.00000 -0.00006 -0.00052 -0.00058 1.05052 D18 0.00355 0.00000 0.00001 -0.00002 -0.00001 0.00353 D19 3.13805 0.00000 -0.00001 0.00002 0.00001 3.13806 D20 -3.13177 -0.00001 0.00004 -0.00006 -0.00002 -3.13179 D21 0.00273 0.00000 0.00001 -0.00001 0.00000 0.00273 D22 -0.00518 0.00000 -0.00003 0.00003 0.00000 -0.00518 D23 3.13342 0.00001 -0.00003 0.00000 -0.00002 3.13340 D24 -3.13969 0.00000 0.00000 -0.00002 -0.00002 -3.13971 D25 -0.00108 0.00000 0.00000 -0.00004 -0.00005 -0.00112 D26 0.00364 0.00001 -0.00003 0.00000 -0.00002 0.00361 D27 3.13008 0.00000 0.00000 -0.00004 -0.00004 3.13004 D28 -3.13498 0.00001 -0.00003 0.00003 0.00000 -3.13498 D29 -0.00854 0.00000 0.00000 -0.00001 -0.00002 -0.00855 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001430 0.001800 YES RMS Displacement 0.000305 0.001200 YES Predicted change in Energy=-9.841889D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3975 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3955 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0863 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3819 -DE/DX = 0.0 ! ! R5 R(2,8) 1.397 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4245 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0927 -DE/DX = 0.0 ! ! R8 R(4,15) 1.099 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0989 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3969 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0869 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3966 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0865 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3958 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0861 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.6335 -DE/DX = 0.0 ! ! A2 A(2,1,13) 119.1505 -DE/DX = 0.0 ! ! A3 A(5,1,13) 121.2091 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0369 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.3773 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.5461 -DE/DX = 0.0 ! ! A7 A(2,3,4) 114.3904 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.5497 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.3633 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.5415 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.3536 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.2939 -DE/DX = 0.0 ! ! A13 A(15,4,16) 108.6909 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.2919 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.6448 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0623 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.7642 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.1109 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.1236 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.2847 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.068 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.6471 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.6478 -DE/DX = 0.0 ! ! A24 A(2,8,9) 119.0111 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.3355 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -177.7661 -DE/DX = 0.0 ! ! D2 D(5,1,2,8) -0.0677 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) 1.2927 -DE/DX = 0.0 ! ! D4 D(13,1,2,8) 178.9911 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -0.0216 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) 179.6204 -DE/DX = 0.0 ! ! D7 D(13,1,5,6) -179.0605 -DE/DX = 0.0 ! ! D8 D(13,1,5,12) 0.5815 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -86.4001 -DE/DX = 0.0002 ! ! D10 D(8,2,3,4) 95.8823 -DE/DX = 0.0001 ! ! D11 D(1,2,8,7) -0.0253 -DE/DX = 0.0 ! ! D12 D(1,2,8,9) -179.1778 -DE/DX = 0.0 ! ! D13 D(3,2,8,7) 177.6844 -DE/DX = 0.0 ! ! D14 D(3,2,8,9) -1.468 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) 179.4248 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -61.4014 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 60.2235 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) 0.2031 -DE/DX = 0.0 ! ! D19 D(1,5,6,11) 179.7969 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) -179.4374 -DE/DX = 0.0 ! ! D21 D(12,5,6,11) 0.1564 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.2971 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 179.5319 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) -179.8908 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.0618 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) 0.2084 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) 179.3406 -DE/DX = 0.0 ! ! D28 D(10,7,8,2) -179.6213 -DE/DX = 0.0 ! ! D29 D(10,7,8,9) -0.4891 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01631561 RMS(Int)= 0.00480982 Iteration 2 RMS(Cart)= 0.00017682 RMS(Int)= 0.00480771 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00480771 Iteration 1 RMS(Cart)= 0.00668023 RMS(Int)= 0.00197050 Iteration 2 RMS(Cart)= 0.00273759 RMS(Int)= 0.00219582 Iteration 3 RMS(Cart)= 0.00112195 RMS(Int)= 0.00239777 Iteration 4 RMS(Cart)= 0.00045983 RMS(Int)= 0.00249415 Iteration 5 RMS(Cart)= 0.00018846 RMS(Int)= 0.00253561 Iteration 6 RMS(Cart)= 0.00007724 RMS(Int)= 0.00255292 Iteration 7 RMS(Cart)= 0.00003166 RMS(Int)= 0.00256006 Iteration 8 RMS(Cart)= 0.00001298 RMS(Int)= 0.00256300 Iteration 9 RMS(Cart)= 0.00000532 RMS(Int)= 0.00256420 Iteration 10 RMS(Cart)= 0.00000218 RMS(Int)= 0.00256470 Iteration 11 RMS(Cart)= 0.00000089 RMS(Int)= 0.00256490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094640 -0.629642 -0.159015 2 6 0 0.238188 0.367137 0.762234 3 8 0 1.564429 0.631542 1.046243 4 6 0 2.144277 -0.239726 2.012727 5 6 0 -1.435488 -0.865851 -0.465235 6 6 0 -2.441194 -0.114684 0.147899 7 6 0 -2.101087 0.878039 1.069609 8 6 0 -0.762363 1.119018 1.382683 9 1 0 -0.478010 1.892258 2.090446 10 1 0 -2.879354 1.468658 1.545912 11 1 0 -3.484028 -0.299220 -0.094748 12 1 0 -1.694417 -1.635286 -1.187967 13 1 0 0.700090 -1.195921 -0.636266 14 1 0 3.184505 0.073614 2.129770 15 1 0 1.629682 -0.163031 2.980855 16 1 0 2.115653 -1.286905 1.680636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397512 0.000000 3 O 2.407434 1.381842 0.000000 4 C 3.143445 2.359066 1.424578 0.000000 5 C 1.395507 2.414152 3.677805 4.398528 0.000000 6 C 2.421919 2.790814 4.172396 4.951743 1.397007 7 C 2.794360 2.414065 3.673869 4.490210 2.416593 8 C 2.424974 1.396920 2.400997 3.269816 2.794209 9 H 3.401032 2.145479 2.617503 3.380500 3.880133 10 H 3.881272 3.398025 4.549466 5.326665 3.402851 11 H 3.406063 3.877286 5.258812 6.010226 2.157510 12 H 2.151593 3.398227 4.555248 5.189181 1.086930 13 H 1.086294 2.147627 2.630121 3.164988 2.167692 14 H 4.060283 3.261456 2.027304 1.092682 5.381541 15 H 3.612450 2.672006 2.092445 1.099073 4.665272 16 H 2.949865 2.665369 2.094455 1.098949 4.170450 6 7 8 9 10 6 C 0.000000 7 C 1.396682 0.000000 8 C 2.421814 1.395804 0.000000 9 H 3.413999 2.169130 1.086133 0.000000 10 H 2.157174 1.086920 2.151870 2.498481 0.000000 11 H 1.086478 2.157358 3.406122 4.314370 2.486522 12 H 2.157417 3.402769 3.881129 4.967012 4.302633 13 H 3.413451 3.880452 3.402038 4.284824 4.967323 14 H 5.967559 5.450553 4.150756 4.089380 6.249594 15 H 4.959840 4.319182 3.149553 3.075615 5.005285 16 H 4.948559 4.779251 3.763007 4.123362 5.706258 11 12 13 14 15 11 H 0.000000 12 H 2.486546 0.000000 13 H 4.313253 2.496213 0.000000 14 H 7.039661 6.142606 3.928739 0.000000 15 H 5.968913 5.531388 3.874863 1.788245 0.000000 16 H 5.956840 4.781933 2.716640 1.787506 1.786010 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7999563 1.5504992 1.2568303 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0341580708 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.73D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000188 0.009430 0.008502 Rot= 1.000000 0.000529 0.000499 -0.000383 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766531158 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000411428 0.000287896 -0.000418644 2 6 0.000325460 -0.001450442 0.001159090 3 8 -0.000261535 0.000877640 0.000193519 4 6 0.000066234 -0.000191465 -0.000232991 5 6 0.000093308 -0.000040440 -0.000019520 6 6 -0.000016986 0.000009344 0.000119301 7 6 -0.000029608 -0.000003494 -0.000260482 8 6 0.000235309 0.000513064 -0.000428976 9 1 0.000050014 -0.000076211 -0.000003441 10 1 0.000007954 -0.000023616 0.000017680 11 1 0.000003805 -0.000000664 -0.000004552 12 1 -0.000019141 -0.000001190 0.000005354 13 1 -0.000070408 -0.000007922 -0.000102556 14 1 0.000000119 -0.000022725 -0.000050622 15 1 -0.000039666 0.000063919 -0.000088221 16 1 0.000066570 0.000066306 0.000115060 ------------------------------------------------------------------- Cartesian Forces: Max 0.001450442 RMS 0.000341948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000741324 RMS 0.000174172 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 78 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00430 0.01760 0.01813 0.02036 0.02178 Eigenvalues --- 0.02295 0.02385 0.02507 0.02769 0.02856 Eigenvalues --- 0.09709 0.10120 0.11734 0.12134 0.13212 Eigenvalues --- 0.14665 0.15679 0.15970 0.18523 0.18842 Eigenvalues --- 0.19669 0.20665 0.21747 0.22184 0.25486 Eigenvalues --- 0.31829 0.33154 0.33710 0.34502 0.35175 Eigenvalues --- 0.35186 0.35271 0.35390 0.35459 0.37551 Eigenvalues --- 0.39689 0.42287 0.45123 0.47699 0.48356 Eigenvalues --- 0.495991000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.26905370D-05 EMin= 4.30237956D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00822968 RMS(Int)= 0.00003609 Iteration 2 RMS(Cart)= 0.00005215 RMS(Int)= 0.00001778 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001778 Iteration 1 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64092 0.00031 0.00000 0.00058 0.00058 2.64150 R2 2.63713 -0.00007 0.00000 -0.00025 -0.00025 2.63688 R3 2.05280 0.00000 0.00000 0.00006 0.00006 2.05286 R4 2.61130 -0.00003 0.00000 -0.00032 -0.00032 2.61098 R5 2.63980 -0.00016 0.00000 -0.00021 -0.00020 2.63960 R6 2.69206 -0.00008 0.00000 -0.00013 -0.00013 2.69193 R7 2.06487 -0.00001 0.00000 -0.00004 -0.00004 2.06483 R8 2.07695 -0.00005 0.00000 -0.00012 -0.00012 2.07683 R9 2.07671 -0.00010 0.00000 -0.00031 -0.00031 2.07640 R10 2.63996 -0.00004 0.00000 0.00004 0.00003 2.63999 R11 2.05400 0.00000 0.00000 -0.00001 -0.00001 2.05399 R12 2.63935 -0.00011 0.00000 -0.00034 -0.00035 2.63900 R13 2.05315 0.00000 0.00000 -0.00001 -0.00001 2.05314 R14 2.63769 0.00008 0.00000 0.00014 0.00014 2.63783 R15 2.05398 -0.00001 0.00000 -0.00002 -0.00002 2.05396 R16 2.05249 -0.00004 0.00000 -0.00016 -0.00016 2.05234 A1 2.08772 0.00008 0.00000 0.00023 0.00024 2.08796 A2 2.07967 0.00007 0.00000 0.00113 0.00112 2.08079 A3 2.11566 -0.00015 0.00000 -0.00135 -0.00135 2.11430 A4 2.09501 0.00074 0.00000 0.00367 0.00359 2.09860 A5 2.10147 -0.00015 0.00000 -0.00065 -0.00070 2.10077 A6 2.08651 -0.00060 0.00000 -0.00342 -0.00349 2.08302 A7 1.99662 0.00020 0.00000 0.00173 0.00173 1.99835 A8 1.85957 -0.00003 0.00000 -0.00015 -0.00015 1.85942 A9 1.94373 -0.00018 0.00000 -0.00104 -0.00104 1.94269 A10 1.94676 0.00020 0.00000 0.00145 0.00145 1.94821 A11 1.90855 0.00006 0.00000 0.00030 0.00030 1.90884 A12 1.90754 -0.00006 0.00000 -0.00066 -0.00066 1.90689 A13 1.89704 0.00000 0.00000 0.00008 0.00008 1.89712 A14 2.09946 -0.00002 0.00000 0.00021 0.00020 2.09967 A15 2.08819 0.00003 0.00000 -0.00013 -0.00012 2.08807 A16 2.09552 -0.00001 0.00000 -0.00009 -0.00009 2.09542 A17 2.09037 -0.00003 0.00000 -0.00025 -0.00026 2.09011 A18 2.09629 0.00001 0.00000 0.00004 0.00004 2.09632 A19 2.09652 0.00002 0.00000 0.00021 0.00021 2.09673 A20 2.09935 0.00007 0.00000 0.00006 0.00006 2.09941 A21 2.09561 -0.00004 0.00000 0.00002 0.00002 2.09563 A22 2.08822 -0.00004 0.00000 -0.00008 -0.00008 2.08814 A23 2.08796 0.00004 0.00000 0.00046 0.00047 2.08844 A24 2.07727 -0.00009 0.00000 -0.00103 -0.00104 2.07623 A25 2.11784 0.00005 0.00000 0.00060 0.00059 2.11843 D1 -3.11269 0.00028 0.00000 0.01113 0.01117 -3.10152 D2 0.00784 -0.00026 0.00000 -0.01084 -0.01084 -0.00300 D3 0.01137 0.00030 0.00000 0.01200 0.01203 0.02341 D4 3.13190 -0.00025 0.00000 -0.00997 -0.00998 3.12192 D5 -0.00395 0.00012 0.00000 0.00546 0.00547 0.00152 D6 3.13259 0.00007 0.00000 0.00290 0.00290 3.13550 D7 -3.12764 0.00010 0.00000 0.00454 0.00456 -3.12308 D8 0.00890 0.00006 0.00000 0.00199 0.00200 0.01090 D9 -1.44513 -0.00011 0.00000 0.00000 0.00000 -1.44513 D10 1.71734 0.00042 0.00000 0.02175 0.02176 1.73910 D11 -0.00947 0.00022 0.00000 0.00942 0.00942 -0.00005 D12 -3.13501 0.00019 0.00000 0.00727 0.00726 -3.12775 D13 3.11116 -0.00030 0.00000 -0.01236 -0.01231 3.09885 D14 -0.01438 -0.00033 0.00000 -0.01451 -0.01447 -0.02885 D15 3.13094 0.00000 0.00000 -0.00411 -0.00411 3.12683 D16 -1.07231 -0.00004 0.00000 -0.00443 -0.00443 -1.07674 D17 1.05053 -0.00002 0.00000 -0.00404 -0.00404 1.04649 D18 0.00173 0.00006 0.00000 0.00127 0.00127 0.00300 D19 3.13865 -0.00003 0.00000 -0.00123 -0.00124 3.13742 D20 -3.13479 0.00010 0.00000 0.00384 0.00384 -3.13095 D21 0.00214 0.00002 0.00000 0.00133 0.00134 0.00347 D22 -0.00337 -0.00009 0.00000 -0.00270 -0.00271 -0.00608 D23 3.13638 -0.00007 0.00000 -0.00264 -0.00264 3.13374 D24 -3.14029 -0.00001 0.00000 -0.00020 -0.00020 -3.14050 D25 -0.00054 0.00001 0.00000 -0.00014 -0.00014 -0.00067 D26 0.00721 -0.00005 0.00000 -0.00261 -0.00261 0.00461 D27 3.13237 -0.00002 0.00000 -0.00042 -0.00041 3.13196 D28 -3.13255 -0.00007 0.00000 -0.00267 -0.00267 -3.13522 D29 -0.00739 -0.00004 0.00000 -0.00048 -0.00047 -0.00787 Item Value Threshold Converged? Maximum Force 0.000741 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.025426 0.001800 NO RMS Displacement 0.008229 0.001200 NO Predicted change in Energy=-2.138397D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097687 -0.633322 -0.154033 2 6 0 0.234465 0.358776 0.772963 3 8 0 1.559128 0.632526 1.054649 4 6 0 2.151739 -0.239528 2.012541 5 6 0 -1.437934 -0.866428 -0.464637 6 6 0 -2.444103 -0.112703 0.144626 7 6 0 -2.104606 0.880504 1.065760 8 6 0 -0.766402 1.117277 1.384544 9 1 0 -0.481887 1.890959 2.091631 10 1 0 -2.882845 1.474908 1.537358 11 1 0 -3.486434 -0.294193 -0.102422 12 1 0 -1.696014 -1.633961 -1.189684 13 1 0 0.696520 -1.199603 -0.632226 14 1 0 3.190437 0.080756 2.124036 15 1 0 1.642757 -0.170537 2.984137 16 1 0 2.129108 -1.285431 1.676538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397821 0.000000 3 O 2.410046 1.381673 0.000000 4 C 3.147862 2.360182 1.424507 0.000000 5 C 1.395377 2.414477 3.679331 4.406265 0.000000 6 C 2.421964 2.791384 4.172454 4.962555 1.397025 7 C 2.794152 2.414370 3.672134 4.501926 2.416265 8 C 2.424663 1.396814 2.398313 3.278848 2.793834 9 H 3.400384 2.144675 2.612418 3.388394 3.879654 10 H 3.881049 3.398186 4.546839 5.339674 3.402588 11 H 3.406065 3.877855 5.258833 6.022047 2.157546 12 H 2.151395 3.398490 4.557406 5.196527 1.086925 13 H 1.086328 2.148626 2.635590 3.167680 2.166792 14 H 4.063406 3.261972 2.027117 1.092660 5.387041 15 H 3.618208 2.674462 2.091608 1.099009 4.676426 16 H 2.955479 2.666371 2.095275 1.098783 4.181385 6 7 8 9 10 6 C 0.000000 7 C 1.396498 0.000000 8 C 2.421761 1.395878 0.000000 9 H 3.414056 2.169481 1.086050 0.000000 10 H 2.157013 1.086911 2.151879 2.498983 0.000000 11 H 1.086474 2.157316 3.406155 4.314634 2.486547 12 H 2.157371 3.402428 3.880739 4.966507 4.302371 13 H 3.412970 3.880246 3.402268 4.284811 4.967087 14 H 5.975243 5.458665 4.156657 4.094368 6.258802 15 H 4.976805 4.339077 3.165629 3.091996 5.028094 16 H 4.963497 4.794649 3.773889 4.132680 5.723505 11 12 13 14 15 11 H 0.000000 12 H 2.486508 0.000000 13 H 4.312489 2.494724 0.000000 14 H 7.048284 6.148040 3.931401 0.000000 15 H 5.987548 5.541641 3.877166 1.788361 0.000000 16 H 5.973405 4.792521 2.718467 1.786936 1.785873 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8132650 1.5471721 1.2536593 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9451892401 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.72D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.002208 -0.001339 0.004015 Rot= 1.000000 -0.000020 0.000342 0.000040 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766552659 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005459 -0.000147544 0.000142316 2 6 0.000048276 0.000164362 -0.000295924 3 8 -0.000096830 0.000102830 0.000290256 4 6 0.000056009 -0.000119871 -0.000142356 5 6 0.000001446 0.000004101 0.000003367 6 6 -0.000008476 -0.000002249 -0.000003953 7 6 0.000009272 -0.000001433 0.000002466 8 6 -0.000006074 0.000006194 0.000003620 9 1 -0.000004837 0.000000503 -0.000000517 10 1 0.000000399 0.000001649 0.000001749 11 1 0.000001020 -0.000002128 0.000003141 12 1 -0.000000754 -0.000002567 0.000000451 13 1 -0.000001829 -0.000004128 0.000005956 14 1 -0.000001206 0.000001200 -0.000004141 15 1 0.000008609 0.000000218 -0.000003765 16 1 0.000000435 -0.000001135 -0.000002665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295924 RMS 0.000079250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000292044 RMS 0.000045592 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 78 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.15D-05 DEPred=-2.14D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.08D-02 DXNew= 6.1328D-01 1.2242D-01 Trust test= 1.01D+00 RLast= 4.08D-02 DXMaxT set to 3.65D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00430 0.01759 0.01813 0.02034 0.02179 Eigenvalues --- 0.02292 0.02381 0.02508 0.02769 0.02854 Eigenvalues --- 0.09709 0.10120 0.11737 0.12135 0.13213 Eigenvalues --- 0.14666 0.15678 0.15970 0.18531 0.18837 Eigenvalues --- 0.19666 0.20664 0.21757 0.22186 0.25470 Eigenvalues --- 0.31848 0.33154 0.33708 0.34503 0.35175 Eigenvalues --- 0.35186 0.35271 0.35390 0.35459 0.37553 Eigenvalues --- 0.39686 0.42286 0.45129 0.47693 0.48359 Eigenvalues --- 0.496011000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.21509660D-08 EMin= 4.29583944D-03 Quartic linear search produced a step of 0.00782. Iteration 1 RMS(Cart)= 0.00028067 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64150 0.00001 0.00000 0.00002 0.00003 2.64153 R2 2.63688 0.00000 0.00000 0.00000 -0.00001 2.63687 R3 2.05286 0.00000 0.00000 0.00000 0.00000 2.05286 R4 2.61098 -0.00001 0.00000 -0.00004 -0.00004 2.61095 R5 2.63960 0.00001 0.00000 0.00002 0.00002 2.63961 R6 2.69193 0.00000 0.00000 0.00000 -0.00001 2.69192 R7 2.06483 0.00000 0.00000 0.00000 0.00000 2.06482 R8 2.07683 -0.00001 0.00000 -0.00001 -0.00001 2.07681 R9 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 R10 2.63999 0.00000 0.00000 0.00000 0.00000 2.64000 R11 2.05399 0.00000 0.00000 0.00001 0.00001 2.05400 R12 2.63900 0.00000 0.00000 0.00001 0.00000 2.63900 R13 2.05314 0.00000 0.00000 -0.00001 -0.00001 2.05313 R14 2.63783 -0.00001 0.00000 -0.00001 -0.00001 2.63782 R15 2.05396 0.00000 0.00000 0.00000 0.00000 2.05397 R16 2.05234 0.00000 0.00000 0.00000 0.00000 2.05233 A1 2.08796 0.00000 0.00000 0.00000 0.00001 2.08797 A2 2.08079 0.00000 0.00001 -0.00001 0.00000 2.08079 A3 2.11430 0.00000 -0.00001 0.00001 0.00000 2.11430 A4 2.09860 0.00000 0.00003 -0.00003 0.00000 2.09861 A5 2.10077 0.00000 -0.00001 -0.00001 -0.00002 2.10075 A6 2.08302 0.00000 -0.00003 0.00004 0.00001 2.08303 A7 1.99835 0.00002 0.00001 0.00008 0.00009 1.99845 A8 1.85942 0.00000 0.00000 -0.00003 -0.00003 1.85939 A9 1.94269 0.00001 -0.00001 0.00005 0.00004 1.94273 A10 1.94821 0.00000 0.00001 -0.00001 0.00000 1.94821 A11 1.90884 0.00000 0.00000 -0.00002 -0.00002 1.90883 A12 1.90689 0.00000 -0.00001 -0.00001 -0.00001 1.90688 A13 1.89712 0.00000 0.00000 0.00002 0.00002 1.89714 A14 2.09967 0.00000 0.00000 0.00001 0.00001 2.09968 A15 2.08807 0.00000 0.00000 -0.00001 -0.00001 2.08806 A16 2.09542 0.00000 0.00000 0.00000 0.00000 2.09542 A17 2.09011 0.00000 0.00000 -0.00002 -0.00002 2.09009 A18 2.09632 0.00000 0.00000 0.00001 0.00001 2.09633 A19 2.09673 0.00000 0.00000 0.00001 0.00001 2.09674 A20 2.09941 0.00000 0.00000 0.00002 0.00002 2.09943 A21 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A22 2.08814 0.00000 0.00000 -0.00002 -0.00002 2.08812 A23 2.08844 0.00000 0.00000 -0.00001 0.00000 2.08843 A24 2.07623 0.00001 -0.00001 0.00004 0.00004 2.07627 A25 2.11843 0.00000 0.00000 -0.00004 -0.00003 2.11840 D1 -3.10152 -0.00004 0.00009 0.00007 0.00016 -3.10136 D2 -0.00300 0.00004 -0.00008 0.00005 -0.00004 -0.00304 D3 0.02341 -0.00005 0.00009 0.00023 0.00032 0.02373 D4 3.12192 0.00004 -0.00008 0.00021 0.00013 3.12205 D5 0.00152 -0.00002 0.00004 -0.00001 0.00004 0.00156 D6 3.13550 -0.00001 0.00002 0.00003 0.00005 3.13555 D7 -3.12308 -0.00001 0.00004 -0.00017 -0.00013 -3.12321 D8 0.01090 -0.00001 0.00002 -0.00013 -0.00012 0.01078 D9 -1.44513 0.00029 0.00000 0.00000 0.00000 -1.44513 D10 1.73910 0.00021 0.00017 0.00002 0.00019 1.73929 D11 -0.00005 -0.00004 0.00007 -0.00004 0.00003 -0.00002 D12 -3.12775 -0.00003 0.00006 -0.00001 0.00004 -3.12771 D13 3.09885 0.00004 -0.00010 -0.00007 -0.00016 3.09869 D14 -0.02885 0.00005 -0.00011 -0.00004 -0.00015 -0.02900 D15 3.12683 0.00000 -0.00003 -0.00061 -0.00064 3.12619 D16 -1.07674 0.00000 -0.00003 -0.00063 -0.00066 -1.07740 D17 1.04649 0.00000 -0.00003 -0.00058 -0.00061 1.04588 D18 0.00300 -0.00001 0.00001 -0.00004 -0.00003 0.00297 D19 3.13742 0.00000 -0.00001 0.00002 0.00001 3.13743 D20 -3.13095 -0.00002 0.00003 -0.00007 -0.00004 -3.13099 D21 0.00347 0.00000 0.00001 -0.00002 -0.00001 0.00347 D22 -0.00608 0.00001 -0.00002 0.00004 0.00002 -0.00606 D23 3.13374 0.00001 -0.00002 0.00001 -0.00001 3.13373 D24 -3.14050 0.00000 0.00000 -0.00002 -0.00002 -3.14052 D25 -0.00067 0.00000 0.00000 -0.00005 -0.00005 -0.00072 D26 0.00461 0.00002 -0.00002 0.00000 -0.00002 0.00459 D27 3.13196 0.00001 0.00000 -0.00003 -0.00004 3.13193 D28 -3.13522 0.00001 -0.00002 0.00003 0.00001 -3.13521 D29 -0.00787 0.00000 0.00000 0.00000 -0.00001 -0.00787 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001230 0.001800 YES RMS Displacement 0.000281 0.001200 YES Predicted change in Energy=-7.588222D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3978 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3954 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0863 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3817 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3968 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4245 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0927 -DE/DX = 0.0 ! ! R8 R(4,15) 1.099 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0988 -DE/DX = 0.0 ! ! R10 R(5,6) 1.397 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0869 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3965 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0865 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3959 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0861 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.6315 -DE/DX = 0.0 ! ! A2 A(2,1,13) 119.2207 -DE/DX = 0.0 ! ! A3 A(5,1,13) 121.1407 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2412 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.365 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.3483 -DE/DX = 0.0 ! ! A7 A(2,3,4) 114.4971 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.5372 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.3081 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.6244 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.3687 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.2566 -DE/DX = 0.0 ! ! A13 A(15,4,16) 108.6968 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.3022 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.6375 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0589 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.7546 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.1105 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.1335 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.2873 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0709 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.6417 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.6585 -DE/DX = 0.0 ! ! A24 A(2,8,9) 118.9593 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.3773 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -177.7039 -DE/DX = 0.0 ! ! D2 D(5,1,2,8) -0.172 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) 1.3411 -DE/DX = 0.0 ! ! D4 D(13,1,2,8) 178.8729 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 0.0871 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) 179.6507 -DE/DX = 0.0 ! ! D7 D(13,1,5,6) -178.9391 -DE/DX = 0.0 ! ! D8 D(13,1,5,12) 0.6246 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -82.8 -DE/DX = 0.0003 ! ! D10 D(8,2,3,4) 99.6431 -DE/DX = 0.0002 ! ! D11 D(1,2,8,7) -0.0028 -DE/DX = 0.0 ! ! D12 D(1,2,8,9) -179.2069 -DE/DX = 0.0 ! ! D13 D(3,2,8,7) 177.551 -DE/DX = 0.0 ! ! D14 D(3,2,8,9) -1.6531 -DE/DX = 0.0001 ! ! D15 D(2,3,4,14) 179.154 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -61.6924 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 59.9592 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) 0.1718 -DE/DX = 0.0 ! ! D19 D(1,5,6,11) 179.7608 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) -179.39 -DE/DX = 0.0 ! ! D21 D(12,5,6,11) 0.199 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.3484 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 179.5503 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) -179.9373 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.0386 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) 0.264 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) 179.4484 -DE/DX = 0.0 ! ! D28 D(10,7,8,2) -179.6351 -DE/DX = 0.0 ! ! D29 D(10,7,8,9) -0.4507 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01625254 RMS(Int)= 0.00480965 Iteration 2 RMS(Cart)= 0.00017840 RMS(Int)= 0.00480752 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00480752 Iteration 1 RMS(Cart)= 0.00665186 RMS(Int)= 0.00197034 Iteration 2 RMS(Cart)= 0.00272553 RMS(Int)= 0.00219563 Iteration 3 RMS(Cart)= 0.00111690 RMS(Int)= 0.00239756 Iteration 4 RMS(Cart)= 0.00045773 RMS(Int)= 0.00249391 Iteration 5 RMS(Cart)= 0.00018759 RMS(Int)= 0.00253537 Iteration 6 RMS(Cart)= 0.00007688 RMS(Int)= 0.00255267 Iteration 7 RMS(Cart)= 0.00003151 RMS(Int)= 0.00255981 Iteration 8 RMS(Cart)= 0.00001291 RMS(Int)= 0.00256275 Iteration 9 RMS(Cart)= 0.00000529 RMS(Int)= 0.00256395 Iteration 10 RMS(Cart)= 0.00000217 RMS(Int)= 0.00256444 Iteration 11 RMS(Cart)= 0.00000089 RMS(Int)= 0.00256465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091630 -0.629033 -0.132967 2 6 0 0.231098 0.378374 0.780685 3 8 0 1.552657 0.652551 1.076127 4 6 0 2.152280 -0.253501 1.997492 5 6 0 -1.429107 -0.870861 -0.448791 6 6 0 -2.441729 -0.113505 0.145264 7 6 0 -2.111665 0.890648 1.058042 8 6 0 -0.776314 1.136287 1.382038 9 1 0 -0.499062 1.917002 2.084268 10 1 0 -2.895122 1.485945 1.519783 11 1 0 -3.481900 -0.302244 -0.105431 12 1 0 -1.680038 -1.648837 -1.165182 13 1 0 0.707534 -1.199586 -0.597646 14 1 0 3.187873 0.071357 2.123729 15 1 0 1.641736 -0.229977 2.970499 16 1 0 2.139631 -1.284622 1.617870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397778 0.000000 3 O 2.409989 1.381658 0.000000 4 C 3.116891 2.360260 1.424567 0.000000 5 C 1.395375 2.414224 3.679277 4.380841 0.000000 6 C 2.422014 2.791005 4.172346 4.955327 1.397102 7 C 2.794365 2.414101 3.672093 4.513630 2.416474 8 C 2.424951 1.396759 2.398267 3.299538 2.794051 9 H 3.400651 2.144723 2.612419 3.427568 3.879891 10 H 3.881274 3.397974 4.546880 5.360051 3.402796 11 H 3.406094 3.877472 5.258752 6.014036 2.157586 12 H 2.151397 3.398297 4.557430 5.161019 1.086935 13 H 1.086333 2.148661 2.635557 3.117227 2.166899 14 H 4.042073 3.261985 2.027113 1.092667 5.368625 15 H 3.577052 2.674935 2.091755 1.099068 4.640297 16 H 2.910971 2.666259 2.095392 1.098856 4.144657 6 7 8 9 10 6 C 0.000000 7 C 1.396578 0.000000 8 C 2.421817 1.395878 0.000000 9 H 3.414184 2.169569 1.086053 0.000000 10 H 2.157106 1.086917 2.151879 2.499112 0.000000 11 H 1.086474 2.157361 3.406190 4.314760 2.486613 12 H 2.157472 3.402647 3.880975 4.966773 4.302595 13 H 3.413114 3.880497 3.402537 4.285050 4.967365 14 H 5.970001 5.467360 4.171206 4.123282 6.274443 15 H 4.966911 4.359048 3.199507 3.158787 5.062810 16 H 4.952671 4.808193 3.797256 4.175000 5.747556 11 12 13 14 15 11 H 0.000000 12 H 2.486582 0.000000 13 H 4.312639 2.494879 0.000000 14 H 7.042343 6.121483 3.895286 0.000000 15 H 5.976471 5.491011 3.813730 1.788396 0.000000 16 H 5.961245 4.740032 2.639440 1.787003 1.785996 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8067153 1.5505089 1.2548865 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0224428541 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.73D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000138 0.008874 0.008928 Rot= 1.000000 0.000520 0.000539 -0.000337 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766567868 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000417783 0.000229727 -0.000353740 2 6 0.000403022 -0.001359439 0.001016285 3 8 -0.000363356 0.000854284 0.000344896 4 6 0.000112010 -0.000238439 -0.000307012 5 6 0.000089677 -0.000017206 -0.000009673 6 6 -0.000029426 -0.000003210 0.000105384 7 6 -0.000002270 -0.000007250 -0.000260217 8 6 0.000215854 0.000520262 -0.000439615 9 1 0.000039472 -0.000072248 0.000003946 10 1 0.000009620 -0.000024486 0.000021488 11 1 0.000004152 -0.000002816 -0.000001506 12 1 -0.000018061 -0.000001318 0.000006330 13 1 -0.000100716 -0.000013355 -0.000127176 14 1 -0.000004448 -0.000017828 -0.000051539 15 1 -0.000033659 0.000057998 -0.000098820 16 1 0.000095912 0.000095324 0.000150968 ------------------------------------------------------------------- Cartesian Forces: Max 0.001359439 RMS 0.000330155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000836569 RMS 0.000189881 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 79 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00430 0.01759 0.01813 0.02034 0.02179 Eigenvalues --- 0.02292 0.02381 0.02508 0.02769 0.02854 Eigenvalues --- 0.09709 0.10120 0.11736 0.12134 0.13212 Eigenvalues --- 0.14665 0.15679 0.15970 0.18529 0.18837 Eigenvalues --- 0.19660 0.20664 0.21757 0.22186 0.25480 Eigenvalues --- 0.31848 0.33154 0.33708 0.34503 0.35175 Eigenvalues --- 0.35186 0.35271 0.35390 0.35459 0.37553 Eigenvalues --- 0.39685 0.42287 0.45125 0.47693 0.48360 Eigenvalues --- 0.496001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.56070800D-05 EMin= 4.29583050D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00922357 RMS(Int)= 0.00004403 Iteration 2 RMS(Cart)= 0.00006289 RMS(Int)= 0.00001898 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001898 Iteration 1 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64142 0.00033 0.00000 0.00062 0.00062 2.64204 R2 2.63688 -0.00007 0.00000 -0.00021 -0.00021 2.63667 R3 2.05287 -0.00001 0.00000 0.00004 0.00004 2.05291 R4 2.61095 -0.00003 0.00000 -0.00053 -0.00053 2.61042 R5 2.63949 -0.00014 0.00000 -0.00007 -0.00006 2.63943 R6 2.69204 -0.00006 0.00000 -0.00019 -0.00019 2.69186 R7 2.06484 -0.00002 0.00000 -0.00006 -0.00006 2.06478 R8 2.07694 -0.00007 0.00000 -0.00020 -0.00020 2.07674 R9 2.07654 -0.00014 0.00000 -0.00041 -0.00041 2.07613 R10 2.64014 -0.00006 0.00000 -0.00004 -0.00004 2.64010 R11 2.05401 0.00000 0.00000 -0.00001 -0.00001 2.05400 R12 2.63915 -0.00011 0.00000 -0.00033 -0.00033 2.63882 R13 2.05314 0.00000 0.00000 -0.00001 -0.00001 2.05312 R14 2.63783 0.00006 0.00000 0.00005 0.00005 2.63788 R15 2.05398 -0.00001 0.00000 -0.00002 -0.00002 2.05396 R16 2.05234 -0.00004 0.00000 -0.00014 -0.00014 2.05220 A1 2.08766 0.00008 0.00000 0.00026 0.00027 2.08793 A2 2.08091 0.00011 0.00000 0.00148 0.00147 2.08238 A3 2.11448 -0.00019 0.00000 -0.00173 -0.00173 2.11275 A4 2.09860 0.00084 0.00000 0.00414 0.00405 2.10265 A5 2.10130 -0.00019 0.00000 -0.00087 -0.00092 2.10038 A6 2.08304 -0.00066 0.00000 -0.00372 -0.00380 2.07924 A7 1.99840 0.00039 0.00000 0.00275 0.00275 2.00115 A8 1.85934 -0.00005 0.00000 -0.00029 -0.00029 1.85905 A9 1.94276 -0.00018 0.00000 -0.00096 -0.00096 1.94180 A10 1.94822 0.00025 0.00000 0.00171 0.00171 1.94993 A11 1.90881 0.00006 0.00000 0.00027 0.00027 1.90908 A12 1.90689 -0.00008 0.00000 -0.00081 -0.00081 1.90608 A13 1.89714 -0.00001 0.00000 0.00005 0.00005 1.89719 A14 2.09965 0.00000 0.00000 0.00035 0.00034 2.09999 A15 2.08806 0.00002 0.00000 -0.00025 -0.00025 2.08781 A16 2.09546 -0.00002 0.00000 -0.00011 -0.00011 2.09535 A17 2.09022 -0.00004 0.00000 -0.00039 -0.00040 2.08981 A18 2.09628 0.00002 0.00000 0.00011 0.00011 2.09639 A19 2.09668 0.00002 0.00000 0.00028 0.00028 2.09696 A20 2.09939 0.00009 0.00000 0.00010 0.00010 2.09949 A21 2.09566 -0.00004 0.00000 0.00004 0.00005 2.09570 A22 2.08813 -0.00005 0.00000 -0.00015 -0.00015 2.08799 A23 2.08812 0.00006 0.00000 0.00061 0.00062 2.08874 A24 2.07639 -0.00008 0.00000 -0.00102 -0.00103 2.07536 A25 2.11858 0.00003 0.00000 0.00045 0.00044 2.11902 D1 -3.11167 0.00027 0.00000 0.01142 0.01146 -3.10020 D2 0.00605 -0.00025 0.00000 -0.01098 -0.01098 -0.00494 D3 0.01221 0.00027 0.00000 0.01212 0.01216 0.02437 D4 3.12992 -0.00024 0.00000 -0.01028 -0.01029 3.11963 D5 -0.00206 0.00011 0.00000 0.00543 0.00544 0.00338 D6 3.13312 0.00007 0.00000 0.00299 0.00299 3.13612 D7 -3.12559 0.00011 0.00000 0.00469 0.00471 -3.12088 D8 0.00959 0.00006 0.00000 0.00225 0.00226 0.01185 D9 -1.38230 -0.00002 0.00000 0.00000 0.00000 -1.38230 D10 1.78292 0.00049 0.00000 0.02213 0.02214 1.80506 D11 -0.00909 0.00021 0.00000 0.00963 0.00962 0.00053 D12 -3.13554 0.00018 0.00000 0.00735 0.00733 -3.12820 D13 3.10883 -0.00028 0.00000 -0.01247 -0.01242 3.09641 D14 -0.01761 -0.00031 0.00000 -0.01475 -0.01471 -0.03232 D15 3.12619 0.00002 0.00000 -0.00087 -0.00087 3.12532 D16 -1.07742 -0.00004 0.00000 -0.00126 -0.00126 -1.07868 D17 1.04588 0.00000 0.00000 -0.00067 -0.00067 1.04522 D18 0.00117 0.00006 0.00000 0.00140 0.00139 0.00256 D19 3.13803 -0.00002 0.00000 -0.00108 -0.00109 3.13694 D20 -3.13399 0.00010 0.00000 0.00385 0.00385 -3.13013 D21 0.00287 0.00002 0.00000 0.00137 0.00137 0.00424 D22 -0.00425 -0.00009 0.00000 -0.00276 -0.00277 -0.00702 D23 3.13672 -0.00007 0.00000 -0.00267 -0.00267 3.13405 D24 -3.14110 -0.00001 0.00000 -0.00029 -0.00029 -3.14139 D25 -0.00014 0.00001 0.00000 -0.00019 -0.00019 -0.00033 D26 0.00818 -0.00004 0.00000 -0.00271 -0.00271 0.00547 D27 3.13425 -0.00001 0.00000 -0.00039 -0.00037 3.13387 D28 -3.13279 -0.00007 0.00000 -0.00281 -0.00281 -3.13559 D29 -0.00672 -0.00004 0.00000 -0.00048 -0.00048 -0.00719 Item Value Threshold Converged? Maximum Force 0.000837 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.033551 0.001800 NO RMS Displacement 0.009218 0.001200 NO Predicted change in Energy=-2.284661D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095381 -0.633437 -0.127801 2 6 0 0.227173 0.369154 0.791697 3 8 0 1.546990 0.652440 1.085004 4 6 0 2.160568 -0.253101 1.997489 5 6 0 -1.432351 -0.871388 -0.448203 6 6 0 -2.445106 -0.111035 0.141732 7 6 0 -2.115115 0.893472 1.053878 8 6 0 -0.780285 1.134227 1.383757 9 1 0 -0.502668 1.915299 2.085329 10 1 0 -2.898166 1.493001 1.510790 11 1 0 -3.484803 -0.296280 -0.113459 12 1 0 -1.682683 -1.647415 -1.166908 13 1 0 0.702696 -1.204587 -0.593660 14 1 0 3.193395 0.081685 2.120118 15 1 0 1.654591 -0.239753 2.972952 16 1 0 2.157386 -1.282282 1.613063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398108 0.000000 3 O 2.412832 1.381375 0.000000 4 C 3.122630 2.362023 1.424469 0.000000 5 C 1.395266 2.414605 3.680930 4.390075 0.000000 6 C 2.422139 2.791793 4.172467 4.967519 1.397080 7 C 2.794126 2.414532 3.670160 4.526202 2.416019 8 C 2.424569 1.396726 2.395324 3.309073 2.793521 9 H 3.399983 2.143996 2.607021 3.435476 3.879268 10 H 3.881020 3.398216 4.543924 5.373689 3.402440 11 H 3.406179 3.878256 5.258832 6.027286 2.157628 12 H 2.151144 3.398563 4.559740 5.169923 1.086931 13 H 1.086354 2.149882 2.641835 3.121661 2.165781 14 H 4.047294 3.262793 2.026789 1.092635 5.376072 15 H 3.582186 2.676969 2.090917 1.098963 4.651073 16 H 2.920028 2.669757 2.096325 1.098639 4.159791 6 7 8 9 10 6 C 0.000000 7 C 1.396402 0.000000 8 C 2.421762 1.395907 0.000000 9 H 3.414186 2.169795 1.085978 0.000000 10 H 2.156969 1.086909 2.151807 2.499368 0.000000 11 H 1.086466 2.157366 3.406233 4.314960 2.486735 12 H 2.157380 3.402204 3.880431 4.966126 4.302287 13 H 3.412523 3.880244 3.402861 4.285274 4.967081 14 H 5.978616 5.475048 4.176147 4.126043 6.282532 15 H 4.983963 4.379239 3.215896 3.175829 5.086055 16 H 4.971877 4.827096 3.810775 4.186101 5.768124 11 12 13 14 15 11 H 0.000000 12 H 2.486555 0.000000 13 H 4.311700 2.492939 0.000000 14 H 7.051954 6.129475 3.901624 0.000000 15 H 5.995206 5.500668 3.815459 1.788454 0.000000 16 H 5.982254 4.754754 2.644198 1.786288 1.785768 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8214165 1.5467546 1.2513143 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9200911182 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.72D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.002475 -0.001872 0.004139 Rot= 1.000000 0.000007 0.000355 0.000111 Ang= 0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766590742 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005278 -0.000206299 0.000209274 2 6 0.000064911 0.000232158 -0.000433811 3 8 -0.000127533 0.000138135 0.000427347 4 6 0.000070136 -0.000164623 -0.000215750 5 6 0.000000858 0.000004869 0.000004081 6 6 -0.000008960 -0.000003410 -0.000005617 7 6 0.000011061 -0.000003255 0.000004398 8 6 -0.000006260 0.000007382 0.000007494 9 1 -0.000005669 -0.000000150 0.000000868 10 1 -0.000000580 0.000000811 0.000002881 11 1 0.000001101 -0.000002206 0.000003815 12 1 -0.000000436 -0.000002203 -0.000000539 13 1 -0.000002381 -0.000004265 0.000008110 14 1 -0.000001492 0.000004084 -0.000005527 15 1 0.000007606 0.000000450 -0.000002513 16 1 0.000002915 -0.000001479 -0.000004510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433811 RMS 0.000114564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000416072 RMS 0.000064834 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 79 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.29D-05 DEPred=-2.28D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.10D-02 DXNew= 6.1328D-01 1.2311D-01 Trust test= 1.00D+00 RLast= 4.10D-02 DXMaxT set to 3.65D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00430 0.01756 0.01813 0.02032 0.02181 Eigenvalues --- 0.02288 0.02382 0.02512 0.02769 0.02853 Eigenvalues --- 0.09708 0.10120 0.11738 0.12136 0.13212 Eigenvalues --- 0.14665 0.15678 0.15970 0.18532 0.18840 Eigenvalues --- 0.19679 0.20662 0.21755 0.22190 0.25445 Eigenvalues --- 0.31856 0.33159 0.33708 0.34504 0.35175 Eigenvalues --- 0.35187 0.35271 0.35389 0.35458 0.37553 Eigenvalues --- 0.39681 0.42285 0.45136 0.47690 0.48359 Eigenvalues --- 0.496041000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.29512308D-03 Quartic linear search produced a step of 0.00335. Iteration 1 RMS(Cart)= 0.00012748 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64204 0.00001 0.00000 0.00002 0.00002 2.64206 R2 2.63667 0.00000 0.00000 0.00000 0.00000 2.63667 R3 2.05291 0.00000 0.00000 -0.00001 -0.00001 2.05290 R4 2.61042 -0.00001 0.00000 -0.00002 -0.00003 2.61039 R5 2.63943 0.00001 0.00000 0.00002 0.00002 2.63945 R6 2.69186 0.00000 0.00000 -0.00001 -0.00001 2.69185 R7 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R8 2.07674 0.00000 0.00000 -0.00001 -0.00001 2.07673 R9 2.07613 0.00000 0.00000 0.00001 0.00001 2.07613 R10 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R11 2.05400 0.00000 0.00000 0.00001 0.00001 2.05401 R12 2.63882 0.00001 0.00000 0.00001 0.00001 2.63883 R13 2.05312 0.00000 0.00000 -0.00001 -0.00001 2.05312 R14 2.63788 -0.00001 0.00000 -0.00001 -0.00001 2.63787 R15 2.05396 0.00000 0.00000 0.00001 0.00001 2.05397 R16 2.05220 0.00000 0.00000 0.00000 0.00000 2.05220 A1 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A2 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A3 2.11275 0.00000 -0.00001 0.00001 0.00000 2.11275 A4 2.10265 0.00000 0.00001 0.00000 0.00001 2.10266 A5 2.10038 0.00000 0.00000 0.00000 -0.00001 2.10037 A6 2.07924 0.00000 -0.00001 0.00000 -0.00001 2.07923 A7 2.00115 -0.00001 0.00001 -0.00003 -0.00002 2.00114 A8 1.85905 -0.00001 0.00000 -0.00005 -0.00005 1.85900 A9 1.94180 0.00001 0.00000 0.00004 0.00004 1.94184 A10 1.94993 0.00000 0.00001 0.00000 0.00000 1.94994 A11 1.90908 0.00000 0.00000 -0.00001 -0.00001 1.90907 A12 1.90608 0.00000 0.00000 -0.00001 -0.00001 1.90607 A13 1.89719 0.00000 0.00000 0.00003 0.00003 1.89722 A14 2.09999 0.00000 0.00000 0.00001 0.00001 2.10000 A15 2.08781 0.00000 0.00000 -0.00001 -0.00001 2.08780 A16 2.09535 0.00000 0.00000 0.00000 0.00000 2.09535 A17 2.08981 0.00000 0.00000 -0.00002 -0.00002 2.08979 A18 2.09639 0.00000 0.00000 0.00002 0.00002 2.09641 A19 2.09696 0.00000 0.00000 0.00000 0.00000 2.09696 A20 2.09949 0.00000 0.00000 0.00002 0.00002 2.09952 A21 2.09570 0.00000 0.00000 0.00000 0.00000 2.09570 A22 2.08799 0.00000 0.00000 -0.00002 -0.00002 2.08797 A23 2.08874 -0.00001 0.00000 -0.00001 -0.00001 2.08873 A24 2.07536 0.00001 0.00000 0.00004 0.00004 2.07540 A25 2.11902 0.00000 0.00000 -0.00003 -0.00003 2.11899 D1 -3.10020 -0.00007 0.00004 0.00006 0.00010 -3.10010 D2 -0.00494 0.00006 -0.00004 0.00002 -0.00001 -0.00495 D3 0.02437 -0.00007 0.00004 0.00030 0.00034 0.02471 D4 3.11963 0.00006 -0.00003 0.00026 0.00023 3.11986 D5 0.00338 -0.00002 0.00002 0.00001 0.00003 0.00341 D6 3.13612 -0.00001 0.00001 0.00005 0.00006 3.13618 D7 -3.12088 -0.00002 0.00002 -0.00023 -0.00021 -3.12110 D8 0.01185 -0.00001 0.00001 -0.00019 -0.00018 0.01167 D9 -1.38230 0.00042 0.00000 0.00000 0.00000 -1.38230 D10 1.80506 0.00029 0.00007 0.00004 0.00011 1.80517 D11 0.00053 -0.00006 0.00003 -0.00002 0.00001 0.00054 D12 -3.12820 -0.00005 0.00002 -0.00001 0.00002 -3.12819 D13 3.09641 0.00006 -0.00004 -0.00006 -0.00010 3.09631 D14 -0.03232 0.00007 -0.00005 -0.00005 -0.00010 -0.03241 D15 3.12532 0.00000 0.00000 -0.00027 -0.00027 3.12504 D16 -1.07868 0.00000 0.00000 -0.00029 -0.00030 -1.07898 D17 1.04522 0.00000 0.00000 -0.00023 -0.00023 1.04499 D18 0.00256 -0.00001 0.00000 -0.00005 -0.00005 0.00252 D19 3.13694 0.00000 0.00000 0.00002 0.00002 3.13696 D20 -3.13013 -0.00002 0.00001 -0.00009 -0.00008 -3.13021 D21 0.00424 0.00000 0.00000 -0.00002 -0.00001 0.00423 D22 -0.00702 0.00001 -0.00001 0.00005 0.00004 -0.00698 D23 3.13405 0.00002 -0.00001 0.00002 0.00001 3.13406 D24 -3.14139 0.00000 0.00000 -0.00002 -0.00002 -3.14141 D25 -0.00033 0.00000 0.00000 -0.00005 -0.00005 -0.00038 D26 0.00547 0.00002 -0.00001 -0.00001 -0.00002 0.00545 D27 3.13387 0.00001 0.00000 -0.00003 -0.00003 3.13384 D28 -3.13559 0.00002 -0.00001 0.00002 0.00001 -3.13558 D29 -0.00719 0.00001 0.00000 0.00001 0.00000 -0.00719 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000503 0.001800 YES RMS Displacement 0.000127 0.001200 YES Predicted change in Energy=-5.394260D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3981 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3953 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0864 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3814 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3967 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4245 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0926 -DE/DX = 0.0 ! ! R8 R(4,15) 1.099 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0986 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3971 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0869 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3964 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0865 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3959 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.086 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.6295 -DE/DX = 0.0 ! ! A2 A(2,1,13) 119.3116 -DE/DX = 0.0 ! ! A3 A(5,1,13) 121.0515 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.4729 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.343 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.1317 -DE/DX = 0.0 ! ! A7 A(2,3,4) 114.6575 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.5156 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.257 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.723 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.3823 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.2105 -DE/DX = 0.0 ! ! A13 A(15,4,16) 108.7012 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.3206 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.6228 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0547 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.7374 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.1143 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.1471 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.2922 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.075 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.6328 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.6759 -DE/DX = 0.0 ! ! A24 A(2,8,9) 118.9092 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.4107 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -177.6286 -DE/DX = -0.0001 ! ! D2 D(5,1,2,8) -0.2829 -DE/DX = 0.0001 ! ! D3 D(13,1,2,3) 1.3961 -DE/DX = -0.0001 ! ! D4 D(13,1,2,8) 178.7418 -DE/DX = 0.0001 ! ! D5 D(2,1,5,6) 0.1938 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) 179.6864 -DE/DX = 0.0 ! ! D7 D(13,1,5,6) -178.8135 -DE/DX = 0.0 ! ! D8 D(13,1,5,12) 0.6791 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -79.2001 -DE/DX = 0.0004 ! ! D10 D(8,2,3,4) 103.4223 -DE/DX = 0.0003 ! ! D11 D(1,2,8,7) 0.0302 -DE/DX = -0.0001 ! ! D12 D(1,2,8,9) -179.2328 -DE/DX = -0.0001 ! ! D13 D(3,2,8,7) 177.4113 -DE/DX = 0.0001 ! ! D14 D(3,2,8,9) -1.8517 -DE/DX = 0.0001 ! ! D15 D(2,3,4,14) 179.0674 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -61.8041 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 59.8865 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) 0.1468 -DE/DX = 0.0 ! ! D19 D(1,5,6,11) 179.7334 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) -179.3435 -DE/DX = 0.0 ! ! D21 D(12,5,6,11) 0.2431 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.4021 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 179.5678 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) -179.9885 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.0187 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) 0.3137 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) 179.5578 -DE/DX = 0.0 ! ! D28 D(10,7,8,2) -179.6563 -DE/DX = 0.0 ! ! D29 D(10,7,8,9) -0.4122 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01617397 RMS(Int)= 0.00480942 Iteration 2 RMS(Cart)= 0.00018030 RMS(Int)= 0.00480728 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00480728 Iteration 1 RMS(Cart)= 0.00661693 RMS(Int)= 0.00197003 Iteration 2 RMS(Cart)= 0.00271065 RMS(Int)= 0.00219526 Iteration 3 RMS(Cart)= 0.00111064 RMS(Int)= 0.00239713 Iteration 4 RMS(Cart)= 0.00045511 RMS(Int)= 0.00249346 Iteration 5 RMS(Cart)= 0.00018650 RMS(Int)= 0.00253489 Iteration 6 RMS(Cart)= 0.00007643 RMS(Int)= 0.00255218 Iteration 7 RMS(Cart)= 0.00003132 RMS(Int)= 0.00255932 Iteration 8 RMS(Cart)= 0.00001284 RMS(Int)= 0.00256225 Iteration 9 RMS(Cart)= 0.00000526 RMS(Int)= 0.00256345 Iteration 10 RMS(Cart)= 0.00000216 RMS(Int)= 0.00256395 Iteration 11 RMS(Cart)= 0.00000088 RMS(Int)= 0.00256415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089568 -0.629591 -0.106313 2 6 0 0.223734 0.387803 0.799945 3 8 0 1.540300 0.671023 1.107537 4 6 0 2.161103 -0.266467 1.982176 5 6 0 -1.423699 -0.875652 -0.432373 6 6 0 -2.442647 -0.111564 0.142059 7 6 0 -2.121929 0.903404 1.046030 8 6 0 -0.790033 1.152446 1.381562 9 1 0 -0.519556 1.940197 2.078444 10 1 0 -2.910026 1.503915 1.492881 11 1 0 -3.480129 -0.303586 -0.117106 12 1 0 -1.667030 -1.661743 -1.142510 13 1 0 0.713279 -1.205166 -0.558335 14 1 0 3.190553 0.072560 2.120610 15 1 0 1.653700 -0.299008 2.956516 16 1 0 2.168191 -1.278571 1.554660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398053 0.000000 3 O 2.412778 1.381366 0.000000 4 C 3.091789 2.362019 1.424527 0.000000 5 C 1.395267 2.414325 3.680872 4.364855 0.000000 6 C 2.422194 2.791375 4.172345 4.960297 1.397161 7 C 2.794363 2.414236 3.670110 4.537547 2.416246 8 C 2.424888 1.396668 2.395269 3.329152 2.793757 9 H 3.400274 2.144054 2.607005 3.473409 3.879521 10 H 3.881270 3.397987 4.543964 5.393516 3.402662 11 H 3.406215 3.877835 5.258737 6.019290 2.157673 12 H 2.151146 3.398346 4.559767 5.134691 1.086942 13 H 1.086358 2.149914 2.641813 3.071082 2.165900 14 H 4.026337 3.262751 2.026773 1.092644 5.357999 15 H 3.539659 2.677183 2.091063 1.099025 4.613835 16 H 2.877061 2.669702 2.096445 1.098715 4.124600 6 7 8 9 10 6 C 0.000000 7 C 1.396490 0.000000 8 C 2.421822 1.395905 0.000000 9 H 3.414321 2.169888 1.085980 0.000000 10 H 2.157066 1.086916 2.151811 2.499514 0.000000 11 H 1.086465 2.157410 3.406266 4.315089 2.486792 12 H 2.157488 3.402443 3.880686 4.966408 4.302524 13 H 3.412681 3.880523 3.403158 4.285533 4.967388 14 H 5.973400 5.483383 4.190156 4.153884 6.297609 15 H 4.973567 4.398991 3.249466 3.241619 5.120582 16 H 4.961571 4.839923 3.832871 4.225968 5.790884 11 12 13 14 15 11 H 0.000000 12 H 2.486638 0.000000 13 H 4.311867 2.493109 0.000000 14 H 7.046052 6.103430 3.866033 0.000000 15 H 5.983592 5.448514 3.749626 1.788496 0.000000 16 H 5.970671 4.704303 2.566497 1.786359 1.785902 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8158273 1.5504310 1.2522596 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0040545127 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.74D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000088 0.008277 0.009304 Rot= 1.000000 0.000516 0.000574 -0.000287 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766617177 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000419066 0.000179068 -0.000291822 2 6 0.000471923 -0.001264624 0.000880003 3 8 -0.000450666 0.000808246 0.000481630 4 6 0.000151404 -0.000269674 -0.000368996 5 6 0.000080140 0.000008902 -0.000001249 6 6 -0.000040230 -0.000018544 0.000088280 7 6 0.000027427 -0.000011798 -0.000255521 8 6 0.000189620 0.000527813 -0.000451875 9 1 0.000032086 -0.000070745 0.000010840 10 1 0.000010786 -0.000025428 0.000024890 11 1 0.000004789 -0.000005083 0.000000731 12 1 -0.000016278 -0.000001949 0.000007106 13 1 -0.000131286 -0.000016212 -0.000139921 14 1 -0.000009084 -0.000011498 -0.000053150 15 1 -0.000028800 0.000062066 -0.000101695 16 1 0.000127235 0.000109459 0.000170747 ------------------------------------------------------------------- Cartesian Forces: Max 0.001264624 RMS 0.000320511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000918491 RMS 0.000206885 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 80 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00430 0.01756 0.01813 0.02032 0.02181 Eigenvalues --- 0.02288 0.02382 0.02512 0.02769 0.02853 Eigenvalues --- 0.09708 0.10120 0.11737 0.12136 0.13211 Eigenvalues --- 0.14665 0.15678 0.15970 0.18530 0.18839 Eigenvalues --- 0.19673 0.20663 0.21755 0.22190 0.25456 Eigenvalues --- 0.31855 0.33159 0.33708 0.34504 0.35175 Eigenvalues --- 0.35187 0.35271 0.35389 0.35458 0.37553 Eigenvalues --- 0.39679 0.42287 0.45132 0.47691 0.48360 Eigenvalues --- 0.496031000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.85774261D-05 EMin= 4.29511390D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01029104 RMS(Int)= 0.00005578 Iteration 2 RMS(Cart)= 0.00007780 RMS(Int)= 0.00001988 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001988 Iteration 1 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64194 0.00035 0.00000 0.00062 0.00063 2.64257 R2 2.63667 -0.00006 0.00000 -0.00016 -0.00016 2.63652 R3 2.05292 -0.00003 0.00000 -0.00001 -0.00001 2.05291 R4 2.61040 -0.00003 0.00000 -0.00072 -0.00072 2.60968 R5 2.63932 -0.00011 0.00000 0.00007 0.00008 2.63940 R6 2.69197 -0.00003 0.00000 -0.00024 -0.00024 2.69173 R7 2.06480 -0.00002 0.00000 -0.00007 -0.00007 2.06472 R8 2.07686 -0.00008 0.00000 -0.00026 -0.00026 2.07660 R9 2.07627 -0.00017 0.00000 -0.00044 -0.00044 2.07583 R10 2.64025 -0.00008 0.00000 -0.00012 -0.00013 2.64012 R11 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R12 2.63898 -0.00012 0.00000 -0.00029 -0.00030 2.63869 R13 2.05312 0.00000 0.00000 -0.00002 -0.00002 2.05310 R14 2.63788 0.00004 0.00000 -0.00004 -0.00004 2.63784 R15 2.05397 -0.00001 0.00000 -0.00001 -0.00001 2.05396 R16 2.05221 -0.00004 0.00000 -0.00013 -0.00013 2.05208 A1 2.08760 0.00009 0.00000 0.00030 0.00031 2.08790 A2 2.08251 0.00013 0.00000 0.00176 0.00175 2.08426 A3 2.11294 -0.00022 0.00000 -0.00204 -0.00205 2.11089 A4 2.10265 0.00092 0.00000 0.00455 0.00446 2.10711 A5 2.10098 -0.00022 0.00000 -0.00107 -0.00113 2.09985 A6 2.07924 -0.00071 0.00000 -0.00399 -0.00407 2.07517 A7 2.00109 0.00057 0.00000 0.00363 0.00363 2.00472 A8 1.85895 -0.00007 0.00000 -0.00049 -0.00049 1.85846 A9 1.94187 -0.00017 0.00000 -0.00088 -0.00088 1.94099 A10 1.94995 0.00029 0.00000 0.00191 0.00191 1.95186 A11 1.90906 0.00005 0.00000 0.00023 0.00023 1.90929 A12 1.90609 -0.00010 0.00000 -0.00098 -0.00098 1.90511 A13 1.89723 -0.00001 0.00000 0.00016 0.00016 1.89739 A14 2.09997 0.00002 0.00000 0.00047 0.00047 2.10043 A15 2.08780 0.00001 0.00000 -0.00037 -0.00037 2.08743 A16 2.09539 -0.00003 0.00000 -0.00012 -0.00011 2.09528 A17 2.08993 -0.00006 0.00000 -0.00053 -0.00054 2.08938 A18 2.09634 0.00002 0.00000 0.00019 0.00020 2.09654 A19 2.09690 0.00003 0.00000 0.00033 0.00034 2.09724 A20 2.09947 0.00010 0.00000 0.00016 0.00015 2.09963 A21 2.09573 -0.00004 0.00000 0.00005 0.00005 2.09578 A22 2.08799 -0.00006 0.00000 -0.00021 -0.00021 2.08778 A23 2.08839 0.00007 0.00000 0.00073 0.00074 2.08913 A24 2.07553 -0.00008 0.00000 -0.00102 -0.00102 2.07451 A25 2.11917 0.00001 0.00000 0.00032 0.00031 2.11949 D1 -3.11045 0.00026 0.00000 0.01164 0.01169 -3.09876 D2 0.00414 -0.00023 0.00000 -0.01100 -0.01100 -0.00686 D3 0.01316 0.00026 0.00000 0.01237 0.01241 0.02557 D4 3.12774 -0.00024 0.00000 -0.01027 -0.01028 3.11747 D5 -0.00021 0.00010 0.00000 0.00534 0.00535 0.00514 D6 3.13376 0.00006 0.00000 0.00308 0.00308 3.13684 D7 -3.12350 0.00010 0.00000 0.00456 0.00458 -3.11892 D8 0.01047 0.00006 0.00000 0.00230 0.00231 0.01278 D9 -1.31947 0.00008 0.00000 0.00000 0.00000 -1.31947 D10 1.84879 0.00055 0.00000 0.02232 0.02233 1.87112 D11 -0.00853 0.00020 0.00000 0.00976 0.00976 0.00122 D12 -3.13600 0.00017 0.00000 0.00730 0.00728 -3.12873 D13 3.10641 -0.00026 0.00000 -0.01244 -0.01239 3.09403 D14 -0.02106 -0.00029 0.00000 -0.01491 -0.01486 -0.03592 D15 3.12504 0.00004 0.00000 0.00278 0.00278 3.12783 D16 -1.07901 -0.00004 0.00000 0.00228 0.00228 -1.07673 D17 1.04499 0.00004 0.00000 0.00320 0.00320 1.04819 D18 0.00072 0.00006 0.00000 0.00149 0.00148 0.00220 D19 3.13756 -0.00002 0.00000 -0.00090 -0.00091 3.13665 D20 -3.13321 0.00009 0.00000 0.00376 0.00376 -3.12945 D21 0.00362 0.00002 0.00000 0.00137 0.00138 0.00500 D22 -0.00516 -0.00009 0.00000 -0.00274 -0.00274 -0.00790 D23 3.13704 -0.00006 0.00000 -0.00262 -0.00261 3.13442 D24 3.14119 -0.00001 0.00000 -0.00035 -0.00035 3.14084 D25 0.00020 0.00001 0.00000 -0.00023 -0.00022 -0.00003 D26 0.00904 -0.00004 0.00000 -0.00285 -0.00285 0.00619 D27 3.13615 0.00000 0.00000 -0.00033 -0.00032 3.13583 D28 -3.13315 -0.00007 0.00000 -0.00297 -0.00297 -3.13613 D29 -0.00604 -0.00003 0.00000 -0.00045 -0.00044 -0.00649 Item Value Threshold Converged? Maximum Force 0.000919 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 0.041766 0.001800 NO RMS Displacement 0.010281 0.001200 NO Predicted change in Energy=-2.433784D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094011 -0.634698 -0.101014 2 6 0 0.219664 0.377816 0.811075 3 8 0 1.534380 0.669835 1.116636 4 6 0 2.170066 -0.265835 1.982282 5 6 0 -1.427742 -0.876155 -0.431769 6 6 0 -2.446440 -0.108639 0.138352 7 6 0 -2.125203 0.906560 1.041636 8 6 0 -0.793818 1.150124 1.383084 9 1 0 -0.522715 1.938128 2.079328 10 1 0 -2.912500 1.511687 1.483627 11 1 0 -3.483495 -0.296751 -0.125296 12 1 0 -1.670755 -1.660316 -1.144142 13 1 0 0.707193 -1.211585 -0.554267 14 1 0 3.195327 0.085937 2.119691 15 1 0 1.665999 -0.311114 2.957693 16 1 0 2.190293 -1.274994 1.548866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398387 0.000000 3 O 2.415810 1.380985 0.000000 4 C 3.098746 2.364335 1.424401 0.000000 5 C 1.395184 2.414757 3.682636 4.375426 0.000000 6 C 2.422387 2.792366 4.172528 4.973622 1.397092 7 C 2.794077 2.414774 3.667999 4.550677 2.415668 8 C 2.424431 1.396710 2.392108 3.338950 2.793091 9 H 3.399576 2.143401 2.601343 3.481083 3.878772 10 H 3.880971 3.398300 4.540721 5.407469 3.402211 11 H 3.406377 3.878817 5.258874 6.033705 2.157720 12 H 2.150844 3.398609 4.562194 5.144999 1.086940 13 H 1.086353 2.151288 2.648754 3.077097 2.164593 14 H 4.033682 3.263777 2.026278 1.092605 5.367340 15 H 3.543731 2.678521 2.090233 1.098890 4.623738 16 H 2.889658 2.675723 2.097475 1.098481 4.143930 6 7 8 9 10 6 C 0.000000 7 C 1.396332 0.000000 8 C 2.421776 1.395885 0.000000 9 H 3.414288 2.170001 1.085912 0.000000 10 H 2.156949 1.086909 2.151662 2.499557 0.000000 11 H 1.086453 2.157463 3.406320 4.315237 2.486989 12 H 2.157355 3.401912 3.880008 4.965638 4.302174 13 H 3.411980 3.880195 3.403532 4.285929 4.967031 14 H 5.982733 5.490325 4.193848 4.154044 6.304197 15 H 4.990174 4.418961 3.265779 3.259000 5.143747 16 H 4.984899 4.862094 3.848843 4.238626 5.814494 11 12 13 14 15 11 H 0.000000 12 H 2.486641 0.000000 13 H 4.310777 2.490773 0.000000 14 H 7.056422 6.113981 3.876136 0.000000 15 H 6.001860 5.457044 3.750203 1.788502 0.000000 16 H 5.995969 4.723183 2.574252 1.785516 1.785705 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8317054 1.5463201 1.2483758 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8908540018 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.72D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.002725 -0.002403 0.004173 Rot= 1.000000 0.000041 0.000355 0.000182 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766641404 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006299 -0.000264231 0.000277654 2 6 0.000085424 0.000304560 -0.000570693 3 8 -0.000163196 0.000157051 0.000565350 4 6 0.000085451 -0.000200787 -0.000285573 5 6 -0.000001059 0.000004913 0.000003875 6 6 -0.000008458 -0.000003333 -0.000005966 7 6 0.000012015 -0.000004449 0.000006153 8 6 -0.000010631 0.000007913 0.000008304 9 1 -0.000004810 -0.000000689 0.000001470 10 1 -0.000000660 0.000000646 0.000003467 11 1 0.000001476 -0.000002779 0.000002883 12 1 -0.000000270 -0.000001762 -0.000001133 13 1 -0.000000765 -0.000002457 0.000010027 14 1 -0.000001092 0.000005502 -0.000005903 15 1 0.000009569 0.000001687 -0.000001019 16 1 0.000003302 -0.000001786 -0.000008896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000570693 RMS 0.000149570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000535993 RMS 0.000083556 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 80 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.42D-05 DEPred=-2.43D-05 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 4.18D-02 DXNew= 6.1328D-01 1.2530D-01 Trust test= 9.95D-01 RLast= 4.18D-02 DXMaxT set to 3.65D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00430 0.01753 0.01814 0.02030 0.02182 Eigenvalues --- 0.02286 0.02384 0.02519 0.02769 0.02853 Eigenvalues --- 0.09705 0.10120 0.11739 0.12143 0.13212 Eigenvalues --- 0.14666 0.15678 0.15970 0.18533 0.18857 Eigenvalues --- 0.19715 0.20666 0.21749 0.22197 0.25431 Eigenvalues --- 0.31862 0.33170 0.33707 0.34504 0.35175 Eigenvalues --- 0.35187 0.35271 0.35389 0.35458 0.37553 Eigenvalues --- 0.39677 0.42284 0.45149 0.47694 0.48357 Eigenvalues --- 0.496101000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.50909440D-08 EMin= 4.29768077D-03 Quartic linear search produced a step of -0.00248. Iteration 1 RMS(Cart)= 0.00018599 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64257 0.00000 0.00000 0.00002 0.00001 2.64258 R2 2.63652 0.00000 0.00000 0.00000 0.00000 2.63652 R3 2.05291 0.00000 0.00000 -0.00001 -0.00001 2.05290 R4 2.60968 -0.00002 0.00000 -0.00002 -0.00002 2.60966 R5 2.63940 0.00001 0.00000 0.00003 0.00002 2.63943 R6 2.69173 -0.00001 0.00000 0.00000 0.00000 2.69173 R7 2.06472 0.00000 0.00000 0.00000 0.00000 2.06473 R8 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07659 R9 2.07583 0.00001 0.00000 0.00001 0.00001 2.07584 R10 2.64012 0.00000 0.00000 0.00000 0.00000 2.64012 R11 2.05402 0.00000 0.00000 0.00001 0.00001 2.05403 R12 2.63869 0.00001 0.00000 0.00001 0.00001 2.63870 R13 2.05310 0.00000 0.00000 -0.00001 -0.00001 2.05309 R14 2.63784 -0.00001 0.00000 -0.00002 -0.00002 2.63782 R15 2.05396 0.00000 0.00000 0.00001 0.00001 2.05397 R16 2.05208 0.00000 0.00000 0.00000 0.00000 2.05207 A1 2.08790 -0.00001 0.00000 0.00000 0.00000 2.08790 A2 2.08426 0.00000 0.00000 -0.00002 -0.00002 2.08424 A3 2.11089 0.00001 0.00001 0.00002 0.00003 2.11092 A4 2.10711 0.00000 -0.00001 0.00000 -0.00001 2.10710 A5 2.09985 0.00001 0.00000 0.00000 0.00000 2.09986 A6 2.07517 0.00000 0.00001 0.00000 0.00001 2.07518 A7 2.00472 -0.00003 -0.00001 -0.00010 -0.00011 2.00460 A8 1.85846 -0.00001 0.00000 -0.00006 -0.00006 1.85840 A9 1.94099 0.00001 0.00000 0.00005 0.00005 1.94104 A10 1.95186 0.00000 0.00000 -0.00002 -0.00002 1.95184 A11 1.90929 0.00000 0.00000 -0.00002 -0.00002 1.90927 A12 1.90511 0.00000 0.00000 -0.00002 -0.00001 1.90509 A13 1.89739 0.00000 0.00000 0.00006 0.00006 1.89745 A14 2.10043 0.00000 0.00000 0.00001 0.00001 2.10044 A15 2.08743 0.00000 0.00000 -0.00001 -0.00001 2.08742 A16 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A17 2.08938 0.00000 0.00000 -0.00002 -0.00001 2.08937 A18 2.09654 0.00000 0.00000 0.00001 0.00001 2.09655 A19 2.09724 0.00000 0.00000 0.00000 0.00000 2.09724 A20 2.09963 0.00000 0.00000 0.00002 0.00002 2.09965 A21 2.09578 0.00000 0.00000 0.00000 0.00000 2.09577 A22 2.08778 0.00000 0.00000 -0.00002 -0.00002 2.08776 A23 2.08913 -0.00001 0.00000 -0.00001 -0.00002 2.08911 A24 2.07451 0.00001 0.00000 0.00003 0.00004 2.07454 A25 2.11949 0.00000 0.00000 -0.00002 -0.00002 2.11947 D1 -3.09876 -0.00009 -0.00003 0.00007 0.00004 -3.09873 D2 -0.00686 0.00008 0.00003 -0.00002 0.00000 -0.00686 D3 0.02557 -0.00009 -0.00003 0.00033 0.00030 0.02586 D4 3.11747 0.00007 0.00003 0.00024 0.00026 3.11773 D5 0.00514 -0.00003 -0.00001 0.00003 0.00002 0.00516 D6 3.13684 -0.00002 -0.00001 0.00006 0.00006 3.13689 D7 -3.11892 -0.00003 -0.00001 -0.00023 -0.00024 -3.11916 D8 0.01278 -0.00001 -0.00001 -0.00020 -0.00021 0.01257 D9 -1.31947 0.00054 0.00000 0.00000 0.00000 -1.31947 D10 1.87112 0.00037 -0.00006 0.00009 0.00004 1.87116 D11 0.00122 -0.00008 -0.00002 0.00003 0.00000 0.00123 D12 -3.12873 -0.00007 -0.00002 0.00001 0.00000 -3.12873 D13 3.09403 0.00009 0.00003 -0.00006 -0.00003 3.09399 D14 -0.03592 0.00010 0.00004 -0.00008 -0.00004 -0.03596 D15 3.12783 0.00000 -0.00001 -0.00044 -0.00044 3.12738 D16 -1.07673 -0.00001 -0.00001 -0.00047 -0.00048 -1.07721 D17 1.04819 0.00000 -0.00001 -0.00037 -0.00038 1.04782 D18 0.00220 -0.00002 0.00000 -0.00004 -0.00005 0.00215 D19 3.13665 0.00001 0.00000 0.00002 0.00002 3.13667 D20 -3.12945 -0.00003 -0.00001 -0.00008 -0.00009 -3.12953 D21 0.00500 -0.00001 0.00000 -0.00001 -0.00002 0.00499 D22 -0.00790 0.00002 0.00001 0.00005 0.00005 -0.00785 D23 3.13442 0.00003 0.00001 0.00001 0.00002 3.13444 D24 3.14084 -0.00001 0.00000 -0.00002 -0.00002 3.14082 D25 -0.00003 0.00000 0.00000 -0.00005 -0.00005 -0.00008 D26 0.00619 0.00003 0.00001 -0.00004 -0.00003 0.00616 D27 3.13583 0.00002 0.00000 -0.00002 -0.00002 3.13581 D28 -3.13613 0.00002 0.00001 0.00000 0.00000 -3.13612 D29 -0.00649 0.00001 0.00000 0.00001 0.00001 -0.00648 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000867 0.001800 YES RMS Displacement 0.000186 0.001200 YES Predicted change in Energy=-8.335162D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3984 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3952 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0864 -DE/DX = 0.0 ! ! R4 R(2,3) 1.381 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3967 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4244 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0926 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0989 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0985 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3971 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0869 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3963 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0865 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3959 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0859 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.6281 -DE/DX = 0.0 ! ! A2 A(2,1,13) 119.4192 -DE/DX = 0.0 ! ! A3 A(5,1,13) 120.9452 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7287 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.3128 -DE/DX = 0.0 ! ! A6 A(3,2,8) 118.8986 -DE/DX = 0.0 ! ! A7 A(2,3,4) 114.8618 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.4821 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.2103 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.8332 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.3943 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.1547 -DE/DX = 0.0 ! ! A13 A(15,4,16) 108.7123 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.346 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.601 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0506 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.7127 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.1229 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.1631 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.2998 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0792 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.621 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.6983 -DE/DX = 0.0 ! ! A24 A(2,8,9) 118.8605 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.4377 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -177.5461 -DE/DX = -0.0001 ! ! D2 D(5,1,2,8) -0.3932 -DE/DX = 0.0001 ! ! D3 D(13,1,2,3) 1.4648 -DE/DX = -0.0001 ! ! D4 D(13,1,2,8) 178.6178 -DE/DX = 0.0001 ! ! D5 D(2,1,5,6) 0.2945 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) 179.7275 -DE/DX = 0.0 ! ! D7 D(13,1,5,6) -178.701 -DE/DX = 0.0 ! ! D8 D(13,1,5,12) 0.732 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -75.6001 -DE/DX = 0.0005 ! ! D10 D(8,2,3,4) 107.2073 -DE/DX = 0.0004 ! ! D11 D(1,2,8,7) 0.07 -DE/DX = -0.0001 ! ! D12 D(1,2,8,9) -179.2627 -DE/DX = -0.0001 ! ! D13 D(3,2,8,7) 177.2747 -DE/DX = 0.0001 ! ! D14 D(3,2,8,9) -2.0581 -DE/DX = 0.0001 ! ! D15 D(2,3,4,14) 179.2112 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -61.6921 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 60.0571 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) 0.1262 -DE/DX = 0.0 ! ! D19 D(1,5,6,11) 179.7169 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) -179.3042 -DE/DX = 0.0 ! ! D21 D(12,5,6,11) 0.2865 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.4527 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 179.5891 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) 179.9567 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.0015 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) 0.3548 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) 179.6699 -DE/DX = 0.0 ! ! D28 D(10,7,8,2) -179.6868 -DE/DX = 0.0 ! ! D29 D(10,7,8,9) -0.3717 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01608133 RMS(Int)= 0.00480909 Iteration 2 RMS(Cart)= 0.00018255 RMS(Int)= 0.00480693 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00480693 Iteration 1 RMS(Cart)= 0.00657602 RMS(Int)= 0.00196958 Iteration 2 RMS(Cart)= 0.00269322 RMS(Int)= 0.00219475 Iteration 3 RMS(Cart)= 0.00110329 RMS(Int)= 0.00239654 Iteration 4 RMS(Cart)= 0.00045203 RMS(Int)= 0.00249281 Iteration 5 RMS(Cart)= 0.00018521 RMS(Int)= 0.00253421 Iteration 6 RMS(Cart)= 0.00007589 RMS(Int)= 0.00255149 Iteration 7 RMS(Cart)= 0.00003109 RMS(Int)= 0.00255862 Iteration 8 RMS(Cart)= 0.00001274 RMS(Int)= 0.00256155 Iteration 9 RMS(Cart)= 0.00000522 RMS(Int)= 0.00256275 Iteration 10 RMS(Cart)= 0.00000214 RMS(Int)= 0.00256324 Iteration 11 RMS(Cart)= 0.00000088 RMS(Int)= 0.00256344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088453 -0.631275 -0.079169 2 6 0 0.216148 0.395519 0.819842 3 8 0 1.527463 0.686950 1.140197 4 6 0 2.170591 -0.278560 1.966795 5 6 0 -1.419269 -0.880253 -0.416039 6 6 0 -2.443891 -0.108932 0.138326 7 6 0 -2.131769 0.916232 1.033663 8 6 0 -0.803406 1.167524 1.381217 9 1 0 -0.539318 1.961843 2.072971 10 1 0 -2.923935 1.522407 1.465418 11 1 0 -3.478669 -0.303370 -0.129644 12 1 0 -1.655433 -1.674075 -1.119981 13 1 0 0.717345 -1.212666 -0.518310 14 1 0 3.192328 0.076640 2.120737 15 1 0 1.665629 -0.369638 2.938606 16 1 0 2.200881 -1.268348 1.491152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398323 0.000000 3 O 2.415731 1.380981 0.000000 4 C 3.068169 2.364262 1.424461 0.000000 5 C 1.395186 2.414453 3.682557 4.350521 0.000000 6 C 2.422444 2.791907 4.172389 4.966440 1.397178 7 C 2.794336 2.414451 3.667956 4.561641 2.415916 8 C 2.424781 1.396648 2.392069 3.358381 2.793350 9 H 3.399889 2.143463 2.601346 3.517711 3.879046 10 H 3.881243 3.398053 4.540781 5.426698 3.402451 11 H 3.406410 3.878355 5.258763 6.025763 2.157763 12 H 2.150848 3.398373 4.562200 5.110196 1.086950 13 H 1.086357 2.151303 2.648675 3.026586 2.164735 14 H 4.013010 3.263688 2.026256 1.092617 5.349552 15 H 3.500317 2.678735 2.090393 1.098953 4.585953 16 H 2.848301 2.675496 2.097583 1.098560 4.110168 6 7 8 9 10 6 C 0.000000 7 C 1.396428 0.000000 8 C 2.421840 1.395883 0.000000 9 H 3.414434 2.170107 1.085914 0.000000 10 H 2.157054 1.086916 2.151667 2.499725 0.000000 11 H 1.086452 2.157511 3.406356 4.315378 2.487049 12 H 2.157470 3.402171 3.880286 4.965939 4.302427 13 H 3.412157 3.880500 3.403849 4.286192 4.967365 14 H 5.977571 5.498423 4.207471 4.181083 6.318888 15 H 4.979728 4.438750 3.299161 3.323690 5.178244 16 H 4.974766 4.873761 3.869277 4.275668 5.835470 11 12 13 14 15 11 H 0.000000 12 H 2.486723 0.000000 13 H 4.310964 2.490980 0.000000 14 H 7.050590 6.088353 3.840887 0.000000 15 H 5.990188 5.403992 3.682418 1.788542 0.000000 16 H 5.984601 4.674803 2.498383 1.785591 1.785860 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8270224 1.5502855 1.2490609 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9805378162 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.74D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000034 0.007699 0.009658 Rot= 1.000000 0.000502 0.000612 -0.000242 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766679457 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000425182 0.000129765 -0.000235858 2 6 0.000540828 -0.001171293 0.000737317 3 8 -0.000534895 0.000751208 0.000620029 4 6 0.000195717 -0.000294108 -0.000434141 5 6 0.000063075 0.000037556 0.000005724 6 6 -0.000048449 -0.000036018 0.000068592 7 6 0.000059675 -0.000015307 -0.000245268 8 6 0.000159559 0.000533484 -0.000463056 9 1 0.000025756 -0.000068166 0.000015558 10 1 0.000012173 -0.000025528 0.000027453 11 1 0.000005339 -0.000006698 0.000002333 12 1 -0.000014627 -0.000002890 0.000008397 13 1 -0.000155371 -0.000012559 -0.000131680 14 1 -0.000012856 -0.000007780 -0.000057149 15 1 -0.000022704 0.000075618 -0.000097943 16 1 0.000151964 0.000112716 0.000179693 ------------------------------------------------------------------- Cartesian Forces: Max 0.001171293 RMS 0.000314516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000976304 RMS 0.000222667 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 81 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00430 0.01753 0.01814 0.02030 0.02182 Eigenvalues --- 0.02286 0.02384 0.02518 0.02769 0.02853 Eigenvalues --- 0.09704 0.10120 0.11738 0.12143 0.13210 Eigenvalues --- 0.14667 0.15678 0.15970 0.18530 0.18857 Eigenvalues --- 0.19709 0.20667 0.21749 0.22197 0.25443 Eigenvalues --- 0.31862 0.33170 0.33707 0.34504 0.35175 Eigenvalues --- 0.35187 0.35271 0.35389 0.35458 0.37553 Eigenvalues --- 0.39676 0.42286 0.45145 0.47695 0.48358 Eigenvalues --- 0.496091000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.11014309D-05 EMin= 4.29767038D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01100204 RMS(Int)= 0.00006340 Iteration 2 RMS(Cart)= 0.00008857 RMS(Int)= 0.00002044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002044 Iteration 1 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64245 0.00034 0.00000 0.00060 0.00061 2.64306 R2 2.63652 -0.00006 0.00000 -0.00011 -0.00011 2.63640 R3 2.05292 -0.00005 0.00000 -0.00008 -0.00008 2.05284 R4 2.60968 -0.00003 0.00000 -0.00088 -0.00088 2.60879 R5 2.63928 -0.00008 0.00000 0.00021 0.00022 2.63950 R6 2.69184 -0.00002 0.00000 -0.00027 -0.00027 2.69157 R7 2.06475 -0.00002 0.00000 -0.00008 -0.00008 2.06467 R8 2.07672 -0.00008 0.00000 -0.00029 -0.00029 2.07643 R9 2.07598 -0.00018 0.00000 -0.00045 -0.00045 2.07553 R10 2.64028 -0.00011 0.00000 -0.00021 -0.00022 2.64007 R11 2.05404 0.00000 0.00000 0.00000 0.00000 2.05404 R12 2.63887 -0.00012 0.00000 -0.00025 -0.00025 2.63861 R13 2.05310 0.00000 0.00000 -0.00003 -0.00003 2.05307 R14 2.63784 0.00002 0.00000 -0.00012 -0.00012 2.63771 R15 2.05397 -0.00001 0.00000 -0.00001 -0.00001 2.05397 R16 2.05208 -0.00003 0.00000 -0.00012 -0.00012 2.05196 A1 2.08755 0.00010 0.00000 0.00036 0.00037 2.08792 A2 2.08437 0.00013 0.00000 0.00184 0.00183 2.08620 A3 2.11112 -0.00023 0.00000 -0.00218 -0.00219 2.10893 A4 2.10708 0.00098 0.00000 0.00479 0.00470 2.11179 A5 2.10052 -0.00025 0.00000 -0.00125 -0.00130 2.09921 A6 2.07520 -0.00073 0.00000 -0.00412 -0.00420 2.07099 A7 2.00456 0.00074 0.00000 0.00434 0.00434 2.00890 A8 1.85835 -0.00009 0.00000 -0.00070 -0.00070 1.85765 A9 1.94107 -0.00017 0.00000 -0.00081 -0.00081 1.94026 A10 1.95185 0.00032 0.00000 0.00203 0.00203 1.95388 A11 1.90926 0.00005 0.00000 0.00016 0.00016 1.90942 A12 1.90511 -0.00011 0.00000 -0.00114 -0.00114 1.90398 A13 1.89745 0.00001 0.00000 0.00039 0.00039 1.89784 A14 2.10041 0.00004 0.00000 0.00055 0.00054 2.10095 A15 2.08742 0.00000 0.00000 -0.00047 -0.00047 2.08695 A16 2.09532 -0.00003 0.00000 -0.00010 -0.00009 2.09523 A17 2.08951 -0.00007 0.00000 -0.00066 -0.00067 2.08885 A18 2.09648 0.00003 0.00000 0.00027 0.00027 2.09675 A19 2.09718 0.00004 0.00000 0.00038 0.00038 2.09756 A20 2.09960 0.00011 0.00000 0.00022 0.00022 2.09983 A21 2.09580 -0.00005 0.00000 0.00003 0.00004 2.09583 A22 2.08778 -0.00006 0.00000 -0.00026 -0.00026 2.08752 A23 2.08875 0.00008 0.00000 0.00080 0.00081 2.08956 A24 2.07470 -0.00008 0.00000 -0.00099 -0.00100 2.07370 A25 2.11967 0.00000 0.00000 0.00022 0.00021 2.11988 D1 -3.10912 0.00025 0.00000 0.01189 0.01194 -3.09718 D2 0.00223 -0.00022 0.00000 -0.01091 -0.01091 -0.00868 D3 0.01428 0.00024 0.00000 0.01289 0.01293 0.02720 D4 3.12563 -0.00022 0.00000 -0.00992 -0.00992 3.11570 D5 0.00153 0.00009 0.00000 0.00519 0.00521 0.00673 D6 3.13447 0.00006 0.00000 0.00315 0.00315 3.13762 D7 -3.12158 0.00010 0.00000 0.00414 0.00416 -3.11742 D8 0.01136 0.00006 0.00000 0.00209 0.00210 0.01346 D9 -1.25664 0.00018 0.00000 0.00000 0.00000 -1.25664 D10 1.91476 0.00063 0.00000 0.02243 0.02244 1.93721 D11 -0.00784 0.00019 0.00000 0.00985 0.00984 0.00200 D12 -3.13653 0.00015 0.00000 0.00721 0.00719 -3.12934 D13 3.10406 -0.00024 0.00000 -0.01239 -0.01233 3.09172 D14 -0.02464 -0.00028 0.00000 -0.01503 -0.01498 -0.03962 D15 3.12738 0.00005 0.00000 0.00419 0.00419 3.13157 D16 -1.07724 -0.00004 0.00000 0.00351 0.00351 -1.07373 D17 1.04782 0.00006 0.00000 0.00487 0.00487 1.05269 D18 0.00036 0.00006 0.00000 0.00153 0.00152 0.00188 D19 3.13728 -0.00001 0.00000 -0.00073 -0.00073 3.13654 D20 -3.13254 0.00009 0.00000 0.00359 0.00360 -3.12895 D21 0.00438 0.00002 0.00000 0.00133 0.00134 0.00571 D22 -0.00602 -0.00008 0.00000 -0.00261 -0.00262 -0.00864 D23 3.13742 -0.00005 0.00000 -0.00252 -0.00251 3.13491 D24 3.14024 -0.00001 0.00000 -0.00035 -0.00036 3.13989 D25 0.00050 0.00002 0.00000 -0.00026 -0.00025 0.00025 D26 0.00974 -0.00004 0.00000 -0.00304 -0.00304 0.00671 D27 3.13810 0.00000 0.00000 -0.00035 -0.00033 3.13777 D28 -3.13369 -0.00007 0.00000 -0.00314 -0.00314 -3.13683 D29 -0.00534 -0.00003 0.00000 -0.00044 -0.00043 -0.00577 Item Value Threshold Converged? Maximum Force 0.000976 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.045531 0.001800 NO RMS Displacement 0.010989 0.001200 NO Predicted change in Energy=-2.560590D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093436 -0.636862 -0.073770 2 6 0 0.211909 0.384949 0.831149 3 8 0 1.521304 0.684860 1.149515 4 6 0 2.180049 -0.277674 1.966986 5 6 0 -1.423886 -0.880668 -0.415581 6 6 0 -2.447975 -0.105673 0.134337 7 6 0 -2.134917 0.919497 1.029131 8 6 0 -0.807112 1.164903 1.382706 9 1 0 -0.542266 1.959336 2.073940 10 1 0 -2.926002 1.530478 1.456055 11 1 0 -3.482334 -0.295872 -0.138184 12 1 0 -1.659879 -1.672546 -1.121768 13 1 0 0.710374 -1.220175 -0.513902 14 1 0 3.196787 0.091469 2.120925 15 1 0 1.678650 -0.382384 2.939096 16 1 0 2.224975 -1.263638 1.485145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398646 0.000000 3 O 2.418834 1.380515 0.000000 4 C 3.076107 2.367018 1.424316 0.000000 5 C 1.395125 2.414942 3.684365 4.362176 0.000000 6 C 2.422669 2.793069 4.172613 4.980642 1.397063 7 C 2.793974 2.415063 3.665720 4.575120 2.415234 8 C 2.424255 1.396762 2.388795 3.368315 2.792598 9 H 3.399170 2.142896 2.595607 3.525146 3.878220 10 H 3.880871 3.398415 4.537353 5.440793 3.401911 11 H 3.406619 3.879504 5.258935 6.041081 2.157810 12 H 2.150508 3.398641 4.564648 5.121633 1.086951 13 H 1.086315 2.152685 2.655884 3.033655 2.163330 14 H 4.021532 3.264836 2.025585 1.092575 5.359994 15 H 3.504627 2.680219 2.089586 1.098801 4.596507 16 H 2.863231 2.682906 2.098676 1.098323 4.132023 6 7 8 9 10 6 C 0.000000 7 C 1.396293 0.000000 8 C 2.421821 1.395817 0.000000 9 H 3.414388 2.170121 1.085851 0.000000 10 H 2.156950 1.086912 2.151447 2.499580 0.000000 11 H 1.086436 2.157610 3.406433 4.315490 2.487299 12 H 2.157310 3.401575 3.879525 4.965096 4.302046 13 H 3.411377 3.880055 3.404186 4.286645 4.966895 14 H 5.987381 5.504972 4.210515 4.179911 6.324662 15 H 4.997227 4.459390 3.315940 3.341349 5.202045 16 H 5.000202 4.897212 3.886110 4.288574 5.860076 11 12 13 14 15 11 H 0.000000 12 H 2.486767 0.000000 13 H 4.309791 2.488421 0.000000 14 H 7.061464 6.100329 3.852918 0.000000 15 H 6.009401 5.413032 3.682750 1.788485 0.000000 16 H 6.012083 4.696306 2.508405 1.784643 1.785792 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8438826 1.5458966 1.2449543 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8595150083 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.73D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.002907 -0.002723 0.004195 Rot= 1.000000 0.000033 0.000364 0.000222 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766704802 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012097 -0.000323983 0.000355368 2 6 0.000111615 0.000385646 -0.000722747 3 8 -0.000215008 0.000156423 0.000720567 4 6 0.000122736 -0.000221044 -0.000365617 5 6 -0.000006053 0.000005677 0.000004042 6 6 -0.000006726 -0.000004426 -0.000007126 7 6 0.000013433 -0.000001733 0.000008470 8 6 -0.000013366 0.000006374 0.000007489 9 1 -0.000004449 0.000000704 0.000000846 10 1 0.000000562 0.000001541 0.000003461 11 1 0.000001303 -0.000002625 0.000002081 12 1 -0.000000881 -0.000001176 -0.000000523 13 1 0.000002474 -0.000000597 0.000010869 14 1 0.000000093 0.000002153 -0.000005022 15 1 0.000010279 0.000001364 -0.000000942 16 1 -0.000003915 -0.000004298 -0.000011214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000722747 RMS 0.000188396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000660668 RMS 0.000102981 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 81 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.53D-05 DEPred=-2.56D-05 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 4.24D-02 DXNew= 6.1328D-01 1.2723D-01 Trust test= 9.90D-01 RLast= 4.24D-02 DXMaxT set to 3.65D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00431 0.01749 0.01814 0.02029 0.02182 Eigenvalues --- 0.02283 0.02386 0.02524 0.02769 0.02852 Eigenvalues --- 0.09701 0.10121 0.11739 0.12162 0.13211 Eigenvalues --- 0.14668 0.15678 0.15970 0.18534 0.18889 Eigenvalues --- 0.19750 0.20679 0.21747 0.22204 0.25445 Eigenvalues --- 0.31878 0.33188 0.33706 0.34504 0.35175 Eigenvalues --- 0.35188 0.35271 0.35389 0.35458 0.37553 Eigenvalues --- 0.39678 0.42284 0.45166 0.47704 0.48355 Eigenvalues --- 0.496181000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.69022336D-08 EMin= 4.30908961D-03 Quartic linear search produced a step of -0.00785. Iteration 1 RMS(Cart)= 0.00056791 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64306 0.00000 0.00000 0.00002 0.00001 2.64307 R2 2.63640 0.00000 0.00000 0.00000 0.00000 2.63641 R3 2.05284 0.00000 0.00000 -0.00001 0.00000 2.05283 R4 2.60879 -0.00002 0.00001 -0.00003 -0.00003 2.60877 R5 2.63950 0.00001 0.00000 0.00003 0.00003 2.63952 R6 2.69157 -0.00001 0.00000 0.00000 0.00000 2.69157 R7 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R8 2.07643 0.00000 0.00000 -0.00001 -0.00001 2.07643 R9 2.07553 0.00001 0.00000 0.00001 0.00001 2.07554 R10 2.64007 0.00000 0.00000 -0.00001 0.00000 2.64006 R11 2.05404 0.00000 0.00000 0.00000 0.00000 2.05405 R12 2.63861 0.00001 0.00000 0.00001 0.00002 2.63863 R13 2.05307 0.00000 0.00000 -0.00001 0.00000 2.05306 R14 2.63771 -0.00001 0.00000 -0.00002 -0.00002 2.63770 R15 2.05397 0.00000 0.00000 0.00000 0.00000 2.05397 R16 2.05196 0.00000 0.00000 0.00000 0.00000 2.05196 A1 2.08792 -0.00001 0.00000 0.00001 0.00001 2.08793 A2 2.08620 -0.00001 -0.00001 -0.00005 -0.00006 2.08614 A3 2.10893 0.00001 0.00002 0.00004 0.00006 2.10899 A4 2.11179 -0.00001 -0.00004 -0.00003 -0.00006 2.11172 A5 2.09921 0.00001 0.00001 -0.00001 0.00000 2.09921 A6 2.07099 0.00001 0.00003 0.00003 0.00006 2.07106 A7 2.00890 -0.00003 -0.00003 -0.00011 -0.00014 2.00876 A8 1.85765 -0.00001 0.00001 -0.00003 -0.00003 1.85763 A9 1.94026 0.00001 0.00001 0.00004 0.00005 1.94031 A10 1.95388 -0.00001 -0.00002 -0.00004 -0.00006 1.95382 A11 1.90942 0.00000 0.00000 -0.00003 -0.00003 1.90939 A12 1.90398 0.00000 0.00001 0.00000 0.00001 1.90399 A13 1.89784 0.00000 0.00000 0.00005 0.00005 1.89789 A14 2.10095 0.00000 0.00000 0.00000 0.00000 2.10095 A15 2.08695 0.00000 0.00000 -0.00001 0.00000 2.08695 A16 2.09523 0.00000 0.00000 0.00001 0.00001 2.09524 A17 2.08885 0.00000 0.00001 -0.00002 -0.00001 2.08884 A18 2.09675 0.00000 0.00000 0.00000 0.00000 2.09675 A19 2.09756 0.00000 0.00000 0.00002 0.00001 2.09758 A20 2.09983 0.00000 0.00000 0.00003 0.00003 2.09985 A21 2.09583 0.00000 0.00000 0.00000 0.00000 2.09583 A22 2.08752 0.00000 0.00000 -0.00003 -0.00003 2.08750 A23 2.08956 -0.00001 -0.00001 -0.00002 -0.00002 2.08954 A24 2.07370 0.00001 0.00001 0.00004 0.00005 2.07375 A25 2.11988 0.00000 0.00000 -0.00002 -0.00002 2.11985 D1 -3.09718 -0.00011 -0.00009 0.00013 0.00003 -3.09715 D2 -0.00868 0.00010 0.00009 -0.00006 0.00002 -0.00866 D3 0.02720 -0.00012 -0.00010 0.00035 0.00024 0.02745 D4 3.11570 0.00009 0.00008 0.00016 0.00023 3.11593 D5 0.00673 -0.00004 -0.00004 0.00004 0.00000 0.00674 D6 3.13762 -0.00002 -0.00002 0.00006 0.00003 3.13765 D7 -3.11742 -0.00003 -0.00003 -0.00018 -0.00021 -3.11763 D8 0.01346 -0.00002 -0.00002 -0.00017 -0.00018 0.01328 D9 -1.25664 0.00066 0.00000 0.00000 0.00000 -1.25664 D10 1.93721 0.00046 -0.00018 0.00019 0.00001 1.93722 D11 0.00200 -0.00010 -0.00008 0.00007 0.00000 0.00199 D12 -3.12934 -0.00008 -0.00006 0.00005 0.00000 -3.12935 D13 3.09172 0.00010 0.00010 -0.00011 -0.00002 3.09171 D14 -0.03962 0.00012 0.00012 -0.00013 -0.00002 -0.03963 D15 3.13157 -0.00001 -0.00003 -0.00135 -0.00139 3.13018 D16 -1.07373 -0.00001 -0.00003 -0.00138 -0.00141 -1.07513 D17 1.05269 0.00000 -0.00004 -0.00132 -0.00135 1.05133 D18 0.00188 -0.00002 -0.00001 -0.00003 -0.00004 0.00184 D19 3.13654 0.00001 0.00001 0.00001 0.00002 3.13656 D20 -3.12895 -0.00003 -0.00003 -0.00004 -0.00007 -3.12902 D21 0.00571 -0.00001 -0.00001 0.00000 -0.00001 0.00570 D22 -0.00864 0.00002 0.00002 0.00004 0.00006 -0.00858 D23 3.13491 0.00003 0.00002 0.00000 0.00002 3.13493 D24 3.13989 -0.00001 0.00000 0.00000 0.00000 3.13989 D25 0.00025 0.00000 0.00000 -0.00004 -0.00004 0.00021 D26 0.00671 0.00004 0.00002 -0.00006 -0.00004 0.00667 D27 3.13777 0.00002 0.00000 -0.00004 -0.00004 3.13773 D28 -3.13683 0.00003 0.00002 -0.00003 0.00000 -3.13683 D29 -0.00577 0.00001 0.00000 0.00000 0.00000 -0.00577 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002655 0.001800 NO RMS Displacement 0.000568 0.001200 YES Predicted change in Energy=-2.090024D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093310 -0.636713 -0.073782 2 6 0 0.211917 0.385060 0.831229 3 8 0 1.521291 0.685000 1.149595 4 6 0 2.179927 -0.277684 1.966981 5 6 0 -1.423725 -0.880597 -0.415681 6 6 0 -2.447899 -0.105719 0.134238 7 6 0 -2.134952 0.919382 1.029163 8 6 0 -0.807197 1.164891 1.382819 9 1 0 -0.542490 1.959304 2.074131 10 1 0 -2.926101 1.530266 1.456113 11 1 0 -3.482228 -0.295989 -0.138338 12 1 0 -1.659618 -1.672464 -1.121918 13 1 0 0.710594 -1.220030 -0.513730 14 1 0 3.197116 0.090680 2.119813 15 1 0 1.679350 -0.381480 2.939608 16 1 0 2.223570 -1.263907 1.485540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398652 0.000000 3 O 2.418783 1.380500 0.000000 4 C 3.075909 2.366901 1.424318 0.000000 5 C 1.395126 2.414953 3.684332 4.361982 0.000000 6 C 2.422667 2.793077 4.172608 4.980491 1.397061 7 C 2.793962 2.415052 3.665727 4.575003 2.415232 8 C 2.424273 1.396776 2.388838 3.368260 2.792621 9 H 3.399205 2.142937 2.595729 3.525216 3.878243 10 H 3.880861 3.398402 4.537370 5.440698 3.401913 11 H 3.406615 3.879510 5.258927 6.040919 2.157805 12 H 2.150509 3.398651 4.564601 5.121406 1.086954 13 H 1.086312 2.152651 2.655752 3.033295 2.163364 14 H 4.020928 3.264739 2.025568 1.092577 5.359503 15 H 3.505422 2.680709 2.089620 1.098797 4.597407 16 H 2.862304 2.682156 2.098641 1.098328 4.130899 6 7 8 9 10 6 C 0.000000 7 C 1.396302 0.000000 8 C 2.421840 1.395809 0.000000 9 H 3.414394 2.170099 1.085851 0.000000 10 H 2.156960 1.086914 2.151424 2.499524 0.000000 11 H 1.086433 2.157623 3.406447 4.315486 2.487320 12 H 2.157314 3.401582 3.879551 4.965122 4.302058 13 H 3.411397 3.880043 3.404180 4.286654 4.966887 14 H 5.987259 5.505199 4.210892 4.180729 6.325084 15 H 4.998032 4.459926 3.316289 3.341391 5.202471 16 H 4.999004 4.896095 3.885249 4.287962 5.858957 11 12 13 14 15 11 H 0.000000 12 H 2.486769 0.000000 13 H 4.309817 2.488472 0.000000 14 H 7.061331 6.099619 3.851792 0.000000 15 H 6.010237 5.413994 3.683368 1.788467 0.000000 16 H 6.010821 4.695199 2.507609 1.784657 1.785824 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8437682 1.5459597 1.2449961 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8616220383 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.73D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000060 0.000158 0.000017 Rot= 1.000000 -0.000028 0.000011 -0.000018 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766704821 A.U. after 6 cycles NFock= 6 Conv=0.65D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016654 -0.000322700 0.000371685 2 6 0.000087531 0.000397139 -0.000731641 3 8 -0.000216170 0.000143850 0.000731195 4 6 0.000149032 -0.000215371 -0.000374241 5 6 -0.000001747 0.000001667 0.000001947 6 6 -0.000001204 -0.000001429 -0.000000131 7 6 0.000001448 -0.000000392 0.000002600 8 6 -0.000000650 -0.000001251 0.000000809 9 1 -0.000000911 -0.000000316 0.000000560 10 1 -0.000000128 -0.000000502 0.000002330 11 1 -0.000000238 -0.000001310 0.000001841 12 1 -0.000001164 0.000000449 0.000000082 13 1 -0.000000338 0.000001645 -0.000001346 14 1 0.000000801 -0.000000669 -0.000001122 15 1 0.000000781 -0.000001045 -0.000002565 16 1 -0.000000389 0.000000232 -0.000002003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731641 RMS 0.000191160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000657218 RMS 0.000102240 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 81 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.92D-08 DEPred=-2.09D-08 R= 9.20D-01 Trust test= 9.20D-01 RLast= 2.45D-03 DXMaxT set to 3.65D-01 ITU= 0 1 0 Eigenvalues --- 0.00443 0.01768 0.01812 0.02029 0.02182 Eigenvalues --- 0.02286 0.02379 0.02520 0.02768 0.02852 Eigenvalues --- 0.09746 0.10121 0.11696 0.12168 0.13209 Eigenvalues --- 0.14678 0.15672 0.15968 0.18503 0.18817 Eigenvalues --- 0.20116 0.20861 0.21939 0.22324 0.25550 Eigenvalues --- 0.31657 0.33140 0.33699 0.34500 0.35175 Eigenvalues --- 0.35182 0.35271 0.35389 0.35459 0.37552 Eigenvalues --- 0.40007 0.42286 0.45351 0.47743 0.48373 Eigenvalues --- 0.496511000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.34100581D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92135 0.07865 Iteration 1 RMS(Cart)= 0.00003514 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64307 0.00000 0.00000 0.00000 0.00000 2.64307 R2 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R3 2.05283 0.00000 0.00000 0.00000 0.00000 2.05283 R4 2.60877 0.00000 0.00000 -0.00001 -0.00001 2.60876 R5 2.63952 0.00000 0.00000 0.00001 0.00000 2.63953 R6 2.69157 0.00000 0.00000 0.00000 0.00000 2.69157 R7 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R8 2.07643 0.00000 0.00000 0.00000 0.00000 2.07642 R9 2.07554 0.00000 0.00000 0.00000 0.00000 2.07554 R10 2.64006 0.00000 0.00000 0.00000 0.00000 2.64006 R11 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R12 2.63863 0.00000 0.00000 0.00000 0.00000 2.63863 R13 2.05306 0.00000 0.00000 0.00000 0.00000 2.05306 R14 2.63770 0.00000 0.00000 0.00000 0.00000 2.63769 R15 2.05397 0.00000 0.00000 0.00000 0.00000 2.05397 R16 2.05196 0.00000 0.00000 0.00000 0.00000 2.05196 A1 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A2 2.08614 0.00000 0.00000 -0.00001 0.00000 2.08614 A3 2.10899 0.00000 0.00000 0.00001 0.00000 2.10899 A4 2.11172 0.00000 0.00001 0.00000 0.00001 2.11173 A5 2.09921 0.00001 0.00000 -0.00001 -0.00001 2.09921 A6 2.07106 0.00000 0.00000 0.00000 0.00000 2.07105 A7 2.00876 0.00001 0.00001 0.00002 0.00003 2.00879 A8 1.85763 0.00000 0.00000 0.00001 0.00002 1.85764 A9 1.94031 0.00000 0.00000 0.00000 0.00000 1.94031 A10 1.95382 0.00000 0.00000 -0.00001 -0.00001 1.95381 A11 1.90939 0.00000 0.00000 0.00000 0.00001 1.90940 A12 1.90399 0.00000 0.00000 0.00001 0.00000 1.90399 A13 1.89789 0.00000 0.00000 -0.00001 -0.00001 1.89787 A14 2.10095 0.00000 0.00000 0.00001 0.00001 2.10095 A15 2.08695 0.00000 0.00000 0.00000 0.00000 2.08695 A16 2.09524 0.00000 0.00000 0.00000 0.00000 2.09523 A17 2.08884 0.00000 0.00000 -0.00001 -0.00001 2.08883 A18 2.09675 0.00000 0.00000 0.00000 0.00000 2.09675 A19 2.09758 0.00000 0.00000 0.00001 0.00001 2.09759 A20 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A21 2.09583 0.00000 0.00000 0.00000 0.00000 2.09584 A22 2.08750 0.00000 0.00000 -0.00001 0.00000 2.08749 A23 2.08954 0.00000 0.00000 0.00000 0.00001 2.08954 A24 2.07375 0.00000 0.00000 0.00001 0.00000 2.07375 A25 2.11985 0.00000 0.00000 -0.00001 -0.00001 2.11985 D1 -3.09715 -0.00011 0.00000 -0.00001 -0.00001 -3.09716 D2 -0.00866 0.00010 0.00000 0.00001 0.00001 -0.00865 D3 0.02745 -0.00012 -0.00002 -0.00001 -0.00003 0.02742 D4 3.11593 0.00008 -0.00002 0.00001 -0.00001 3.11592 D5 0.00674 -0.00004 0.00000 -0.00001 -0.00001 0.00673 D6 3.13765 -0.00003 0.00000 -0.00001 -0.00001 3.13764 D7 -3.11763 -0.00003 0.00002 -0.00001 0.00001 -3.11762 D8 0.01328 -0.00001 0.00001 0.00000 0.00001 0.01329 D9 -1.25664 0.00066 0.00000 0.00000 0.00000 -1.25664 D10 1.93722 0.00046 0.00000 -0.00002 -0.00002 1.93720 D11 0.00199 -0.00009 0.00000 -0.00001 -0.00001 0.00199 D12 -3.12935 -0.00008 0.00000 0.00000 0.00000 -3.12935 D13 3.09171 0.00011 0.00000 0.00001 0.00001 3.09172 D14 -0.03963 0.00012 0.00000 0.00002 0.00002 -0.03961 D15 3.13018 0.00000 0.00011 -0.00003 0.00008 3.13026 D16 -1.07513 0.00000 0.00011 -0.00002 0.00009 -1.07504 D17 1.05133 0.00000 0.00011 -0.00004 0.00007 1.05140 D18 0.00184 -0.00002 0.00000 0.00000 0.00000 0.00184 D19 3.13656 0.00001 0.00000 0.00001 0.00001 3.13657 D20 -3.12902 -0.00003 0.00001 0.00000 0.00000 -3.12901 D21 0.00570 -0.00001 0.00000 0.00001 0.00001 0.00571 D22 -0.00858 0.00002 0.00000 0.00001 0.00000 -0.00858 D23 3.13493 0.00003 0.00000 0.00000 -0.00001 3.13492 D24 3.13989 -0.00001 0.00000 0.00000 0.00000 3.13988 D25 0.00021 0.00001 0.00000 -0.00001 -0.00001 0.00020 D26 0.00667 0.00004 0.00000 0.00000 0.00000 0.00667 D27 3.13773 0.00002 0.00000 -0.00001 0.00000 3.13772 D28 -3.13683 0.00003 0.00000 0.00001 0.00001 -3.13683 D29 -0.00577 0.00001 0.00000 0.00000 0.00000 -0.00577 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000168 0.001800 YES RMS Displacement 0.000035 0.001200 YES Predicted change in Energy=-8.005190D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3987 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3951 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0863 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3805 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3968 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4243 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0926 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0988 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0983 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3971 -DE/DX = 0.0 ! ! R11 R(5,12) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3963 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0864 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3958 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0859 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.6293 -DE/DX = 0.0 ! ! A2 A(2,1,13) 119.5272 -DE/DX = 0.0 ! ! A3 A(5,1,13) 120.8362 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.9929 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.2761 -DE/DX = 0.0 ! ! A6 A(3,2,8) 118.6628 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.0932 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.4341 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.1718 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.9455 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.4001 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.0905 -DE/DX = 0.0 ! ! A13 A(15,4,16) 108.7408 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.3755 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.5735 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0482 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.6815 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.135 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.1823 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.3128 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0824 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.6048 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.7218 -DE/DX = 0.0 ! ! A24 A(2,8,9) 118.8168 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.4587 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -177.4536 -DE/DX = -0.0001 ! ! D2 D(5,1,2,8) -0.4963 -DE/DX = 0.0001 ! ! D3 D(13,1,2,3) 1.5726 -DE/DX = -0.0001 ! ! D4 D(13,1,2,8) 178.5299 -DE/DX = 0.0001 ! ! D5 D(2,1,5,6) 0.386 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) 179.7739 -DE/DX = 0.0 ! ! D7 D(13,1,5,6) -178.6272 -DE/DX = 0.0 ! ! D8 D(13,1,5,12) 0.7607 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -72.0 -DE/DX = 0.0007 ! ! D10 D(8,2,3,4) 110.9946 -DE/DX = 0.0005 ! ! D11 D(1,2,8,7) 0.1142 -DE/DX = -0.0001 ! ! D12 D(1,2,8,9) -179.2983 -DE/DX = -0.0001 ! ! D13 D(3,2,8,7) 177.1417 -DE/DX = 0.0001 ! ! D14 D(3,2,8,9) -2.2708 -DE/DX = 0.0001 ! ! D15 D(2,3,4,14) 179.3463 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -61.6006 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 60.237 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) 0.1055 -DE/DX = 0.0 ! ! D19 D(1,5,6,11) 179.7118 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) -179.2795 -DE/DX = 0.0 ! ! D21 D(12,5,6,11) 0.3267 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.4917 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 179.6182 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) 179.9022 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.0121 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) 0.3821 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) 179.7787 -DE/DX = 0.0 ! ! D28 D(10,7,8,2) -179.7273 -DE/DX = 0.0 ! ! D29 D(10,7,8,9) -0.3307 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01597590 RMS(Int)= 0.00480859 Iteration 2 RMS(Cart)= 0.00018511 RMS(Int)= 0.00480642 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00480642 Iteration 1 RMS(Cart)= 0.00652983 RMS(Int)= 0.00196903 Iteration 2 RMS(Cart)= 0.00267353 RMS(Int)= 0.00219412 Iteration 3 RMS(Cart)= 0.00109498 RMS(Int)= 0.00239580 Iteration 4 RMS(Cart)= 0.00044853 RMS(Int)= 0.00249199 Iteration 5 RMS(Cart)= 0.00018374 RMS(Int)= 0.00253336 Iteration 6 RMS(Cart)= 0.00007527 RMS(Int)= 0.00255062 Iteration 7 RMS(Cart)= 0.00003084 RMS(Int)= 0.00255774 Iteration 8 RMS(Cart)= 0.00001263 RMS(Int)= 0.00256066 Iteration 9 RMS(Cart)= 0.00000518 RMS(Int)= 0.00256186 Iteration 10 RMS(Cart)= 0.00000212 RMS(Int)= 0.00256236 Iteration 11 RMS(Cart)= 0.00000087 RMS(Int)= 0.00256256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088174 -0.633872 -0.051615 2 6 0 0.208284 0.401655 0.840461 3 8 0 1.514111 0.700443 1.174126 4 6 0 2.180644 -0.289698 1.951432 5 6 0 -1.415617 -0.884584 -0.400064 6 6 0 -2.445350 -0.105742 0.133873 7 6 0 -2.141250 0.928860 1.021030 8 6 0 -0.816570 1.181411 1.381216 9 1 0 -0.558641 1.981784 2.068206 10 1 0 -2.937014 1.540948 1.437564 11 1 0 -3.477355 -0.301805 -0.143375 12 1 0 -1.644908 -1.685671 -1.098038 13 1 0 0.720057 -1.221696 -0.477427 14 1 0 3.193904 0.081715 2.122029 15 1 0 1.679317 -0.439561 2.917722 16 1 0 2.234806 -1.254188 1.428639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398572 0.000000 3 O 2.418709 1.380503 0.000000 4 C 3.046012 2.366946 1.424378 0.000000 5 C 1.395127 2.414616 3.684249 4.337802 0.000000 6 C 2.422727 2.792578 4.172456 4.973650 1.397152 7 C 2.794247 2.414718 3.665689 4.585772 2.415498 8 C 2.424627 1.396696 2.388784 3.387123 2.792876 9 H 3.399505 2.142974 2.595672 3.560470 3.878509 10 H 3.881157 3.398150 4.537440 5.459465 3.402165 11 H 3.406646 3.879011 5.258806 6.033351 2.157842 12 H 2.150513 3.398387 4.564611 5.087521 1.086960 13 H 1.086320 2.152675 2.655704 2.983503 2.163500 14 H 4.001103 3.264767 2.025599 1.092587 5.342506 15 H 3.461032 2.680782 2.089744 1.098865 4.558988 16 H 2.823505 2.682268 2.098752 1.098403 4.099555 6 7 8 9 10 6 C 0.000000 7 C 1.396397 0.000000 8 C 2.421891 1.395814 0.000000 9 H 3.414540 2.170226 1.085854 0.000000 10 H 2.157065 1.086919 2.151448 2.499742 0.000000 11 H 1.086435 2.157673 3.406477 4.315642 2.487383 12 H 2.157426 3.401849 3.879821 4.965411 4.302311 13 H 3.411575 3.880379 3.404511 4.286910 4.967248 14 H 5.982399 5.513050 4.223983 4.206513 6.339244 15 H 4.987397 4.479592 3.349306 3.404855 5.236773 16 H 4.989911 4.907312 3.904522 4.322488 5.878826 11 12 13 14 15 11 H 0.000000 12 H 2.486831 0.000000 13 H 4.309995 2.488673 0.000000 14 H 7.055837 6.075080 3.817849 0.000000 15 H 5.998379 5.360000 3.613717 1.788528 0.000000 16 H 6.000587 4.649996 2.434873 1.784740 1.785933 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8401680 1.5500582 1.2453781 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9531214837 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.74D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000043 0.006976 0.009988 Rot= 1.000000 0.000503 0.000644 -0.000185 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766754667 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000435666 0.000077777 -0.000177976 2 6 0.000620851 -0.001088855 0.000583212 3 8 -0.000619900 0.000687006 0.000771895 4 6 0.000245873 -0.000304538 -0.000519755 5 6 0.000037924 0.000066682 0.000009882 6 6 -0.000053270 -0.000055181 0.000048236 7 6 0.000092457 -0.000016057 -0.000230000 8 6 0.000131674 0.000536706 -0.000470305 9 1 0.000018838 -0.000059621 0.000016635 10 1 0.000014204 -0.000024511 0.000029163 11 1 0.000004862 -0.000005994 0.000004798 12 1 -0.000013592 -0.000004338 0.000011052 13 1 -0.000179914 -0.000013376 -0.000126853 14 1 -0.000017178 -0.000005393 -0.000062088 15 1 -0.000019500 0.000081325 -0.000094459 16 1 0.000172337 0.000128369 0.000206563 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088855 RMS 0.000315583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001064342 RMS 0.000244746 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 82 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00443 0.01768 0.01812 0.02029 0.02182 Eigenvalues --- 0.02286 0.02379 0.02520 0.02768 0.02852 Eigenvalues --- 0.09746 0.10121 0.11695 0.12167 0.13208 Eigenvalues --- 0.14678 0.15672 0.15968 0.18500 0.18817 Eigenvalues --- 0.20109 0.20863 0.21940 0.22324 0.25562 Eigenvalues --- 0.31657 0.33140 0.33699 0.34500 0.35175 Eigenvalues --- 0.35182 0.35271 0.35389 0.35458 0.37552 Eigenvalues --- 0.40005 0.42287 0.45348 0.47744 0.48374 Eigenvalues --- 0.496511000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.44152052D-05 EMin= 4.43092734D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01155710 RMS(Int)= 0.00006916 Iteration 2 RMS(Cart)= 0.00009764 RMS(Int)= 0.00002133 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002133 Iteration 1 RMS(Cart)= 0.00000230 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64292 0.00035 0.00000 0.00062 0.00063 2.64354 R2 2.63641 -0.00004 0.00000 -0.00007 -0.00007 2.63633 R3 2.05285 -0.00008 0.00000 -0.00013 -0.00013 2.05272 R4 2.60877 -0.00003 0.00000 -0.00097 -0.00097 2.60780 R5 2.63937 -0.00004 0.00000 0.00032 0.00033 2.63970 R6 2.69168 -0.00001 0.00000 -0.00034 -0.00034 2.69134 R7 2.06469 -0.00003 0.00000 -0.00007 -0.00007 2.06462 R8 2.07655 -0.00008 0.00000 -0.00029 -0.00029 2.07627 R9 2.07568 -0.00020 0.00000 -0.00053 -0.00053 2.07515 R10 2.64023 -0.00014 0.00000 -0.00027 -0.00027 2.63996 R11 2.05406 0.00000 0.00000 0.00000 0.00000 2.05406 R12 2.63881 -0.00011 0.00000 -0.00023 -0.00023 2.63858 R13 2.05306 0.00000 0.00000 -0.00003 -0.00003 2.05304 R14 2.63771 0.00000 0.00000 -0.00019 -0.00019 2.63752 R15 2.05398 -0.00001 0.00000 -0.00002 -0.00002 2.05396 R16 2.05197 -0.00003 0.00000 -0.00010 -0.00010 2.05187 A1 2.08754 0.00011 0.00000 0.00040 0.00041 2.08796 A2 2.08629 0.00014 0.00000 0.00198 0.00197 2.08826 A3 2.10921 -0.00025 0.00000 -0.00236 -0.00237 2.10684 A4 2.11171 0.00106 0.00000 0.00506 0.00498 2.11669 A5 2.09992 -0.00029 0.00000 -0.00137 -0.00143 2.09850 A6 2.07107 -0.00079 0.00000 -0.00435 -0.00443 2.06665 A7 2.00874 0.00092 0.00000 0.00480 0.00480 2.01354 A8 1.85759 -0.00011 0.00000 -0.00100 -0.00100 1.85659 A9 1.94034 -0.00017 0.00000 -0.00070 -0.00070 1.93964 A10 1.95382 0.00035 0.00000 0.00226 0.00226 1.95608 A11 1.90939 0.00005 0.00000 0.00007 0.00007 1.90946 A12 1.90401 -0.00013 0.00000 -0.00131 -0.00131 1.90270 A13 1.89788 0.00001 0.00000 0.00059 0.00059 1.89847 A14 2.10092 0.00005 0.00000 0.00058 0.00058 2.10150 A15 2.08695 -0.00001 0.00000 -0.00056 -0.00056 2.08639 A16 2.09528 -0.00004 0.00000 -0.00004 -0.00003 2.09524 A17 2.08899 -0.00009 0.00000 -0.00071 -0.00072 2.08827 A18 2.09668 0.00004 0.00000 0.00036 0.00037 2.09704 A19 2.09751 0.00005 0.00000 0.00034 0.00034 2.09786 A20 2.09980 0.00012 0.00000 0.00026 0.00026 2.10006 A21 2.09586 -0.00005 0.00000 -0.00001 -0.00001 2.09585 A22 2.08752 -0.00007 0.00000 -0.00025 -0.00025 2.08727 A23 2.08915 0.00010 0.00000 0.00085 0.00086 2.09002 A24 2.07392 -0.00008 0.00000 -0.00103 -0.00103 2.07288 A25 2.12006 -0.00002 0.00000 0.00020 0.00020 2.12025 D1 -3.10760 0.00024 0.00000 0.01227 0.01232 -3.09528 D2 0.00044 -0.00020 0.00000 -0.01085 -0.01085 -0.01041 D3 0.01579 0.00023 0.00000 0.01350 0.01354 0.02933 D4 3.12383 -0.00021 0.00000 -0.00963 -0.00963 3.11420 D5 0.00309 0.00008 0.00000 0.00505 0.00506 0.00815 D6 3.13521 0.00006 0.00000 0.00321 0.00321 3.13843 D7 -3.12006 0.00009 0.00000 0.00376 0.00379 -3.11628 D8 0.01206 0.00006 0.00000 0.00192 0.00194 0.01400 D9 -1.19381 0.00027 0.00000 0.00000 0.00000 -1.19381 D10 1.98080 0.00069 0.00000 0.02269 0.02271 2.00350 D11 -0.00707 0.00018 0.00000 0.00996 0.00995 0.00288 D12 -3.13714 0.00014 0.00000 0.00721 0.00719 -3.12994 D13 3.10174 -0.00022 0.00000 -0.01245 -0.01239 3.08935 D14 -0.02833 -0.00025 0.00000 -0.01520 -0.01514 -0.04347 D15 3.13026 0.00005 0.00000 0.00477 0.00477 3.13503 D16 -1.07507 -0.00005 0.00000 0.00386 0.00386 -1.07121 D17 1.05141 0.00008 0.00000 0.00572 0.00572 1.05713 D18 0.00005 0.00006 0.00000 0.00158 0.00158 0.00163 D19 3.13718 -0.00001 0.00000 -0.00064 -0.00065 3.13653 D20 -3.13203 0.00008 0.00000 0.00343 0.00344 -3.12859 D21 0.00510 0.00002 0.00000 0.00121 0.00121 0.00631 D22 -0.00675 -0.00008 0.00000 -0.00249 -0.00249 -0.00924 D23 3.13790 -0.00005 0.00000 -0.00239 -0.00239 3.13551 D24 3.13931 -0.00001 0.00000 -0.00026 -0.00026 3.13904 D25 0.00077 0.00002 0.00000 -0.00017 -0.00016 0.00061 D26 0.01024 -0.00004 0.00000 -0.00326 -0.00325 0.00700 D27 3.14000 0.00000 0.00000 -0.00044 -0.00042 3.13958 D28 -3.13439 -0.00007 0.00000 -0.00335 -0.00335 -3.13774 D29 -0.00464 -0.00003 0.00000 -0.00053 -0.00052 -0.00516 Item Value Threshold Converged? Maximum Force 0.001064 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.047645 0.001800 NO RMS Displacement 0.011542 0.001200 NO Predicted change in Energy=-2.726968D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093626 -0.639947 -0.046146 2 6 0 0.203872 0.390477 0.851993 3 8 0 1.507722 0.697612 1.183674 4 6 0 2.190432 -0.288500 1.951678 5 6 0 -1.420716 -0.884945 -0.399810 6 6 0 -2.449623 -0.102203 0.129619 7 6 0 -2.144243 0.932154 1.016428 8 6 0 -0.820169 1.178437 1.382750 9 1 0 -0.561274 1.978794 2.069314 10 1 0 -2.938695 1.549150 1.428174 11 1 0 -3.481222 -0.293613 -0.152290 12 1 0 -1.649956 -1.684041 -1.100079 13 1 0 0.712265 -1.230252 -0.472787 14 1 0 3.198078 0.097549 2.122794 15 1 0 1.693380 -0.452350 2.917733 16 1 0 2.260019 -1.248321 1.422736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398904 0.000000 3 O 2.421949 1.379988 0.000000 4 C 3.054789 2.369965 1.424198 0.000000 5 C 1.395088 2.415160 3.686144 4.350360 0.000000 6 C 2.422970 2.793849 4.172686 4.988458 1.397007 7 C 2.793849 2.415388 3.663308 4.599358 2.414761 8 C 2.424072 1.396869 2.385350 3.396954 2.792082 9 H 3.398775 2.142445 2.589697 3.567401 3.877656 10 H 3.880745 3.398564 4.533819 5.473477 3.401559 11 H 3.406908 3.880269 5.258982 6.049328 2.157921 12 H 2.150133 3.398660 4.567136 5.099935 1.086960 13 H 1.086252 2.154128 2.663320 2.991639 2.161983 14 H 4.010426 3.265885 2.024679 1.092549 5.353698 15 H 3.466001 2.682586 2.088981 1.098713 4.570648 16 H 2.840313 2.690566 2.099942 1.098125 4.123291 6 7 8 9 10 6 C 0.000000 7 C 1.396274 0.000000 8 C 2.421879 1.395715 0.000000 9 H 3.414502 2.170210 1.085803 0.000000 10 H 2.156943 1.086909 2.151196 2.499556 0.000000 11 H 1.086420 2.157758 3.406536 4.315722 2.487565 12 H 2.157275 3.401235 3.879016 4.964538 4.301911 13 H 3.410707 3.879871 3.404872 4.287442 4.966713 14 H 5.992426 5.519149 4.226380 4.204126 6.344259 15 H 5.006062 4.501018 3.366536 3.422534 5.261264 16 H 5.016619 4.931235 3.921518 4.334977 5.903600 11 12 13 14 15 11 H 0.000000 12 H 2.486992 0.000000 13 H 4.308752 2.485861 0.000000 14 H 7.066970 6.088054 3.831366 0.000000 15 H 6.018866 5.370081 3.614325 1.788417 0.000000 16 H 6.029430 4.673581 2.447218 1.783648 1.785963 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8577469 1.5454726 1.2411254 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8261987488 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.73D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.003047 -0.002982 0.004229 Rot= 1.000000 0.000012 0.000376 0.000247 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766781523 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016939 -0.000383954 0.000442482 2 6 0.000164660 0.000484943 -0.000913644 3 8 -0.000306312 0.000103340 0.000884477 4 6 0.000204661 -0.000191156 -0.000428818 5 6 -0.000022457 0.000022306 0.000018295 6 6 -0.000013410 -0.000014902 -0.000023333 7 6 0.000033851 0.000000847 0.000021005 8 6 -0.000026537 -0.000000204 0.000010973 9 1 -0.000013284 0.000005479 -0.000004509 10 1 0.000002373 0.000009554 0.000004073 11 1 0.000004070 -0.000007504 0.000001526 12 1 -0.000005337 -0.000001179 -0.000000312 13 1 0.000005952 0.000003654 0.000017421 14 1 0.000001460 -0.000010912 0.000003716 15 1 0.000007408 -0.000008008 -0.000013291 16 1 -0.000020160 -0.000012305 -0.000020058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000913644 RMS 0.000232582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000793301 RMS 0.000123936 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 82 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.69D-05 DEPred=-2.73D-05 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 4.32D-02 DXNew= 6.1328D-01 1.2949D-01 Trust test= 9.85D-01 RLast= 4.32D-02 DXMaxT set to 3.65D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00444 0.01765 0.01813 0.02029 0.02183 Eigenvalues --- 0.02285 0.02392 0.02527 0.02768 0.02854 Eigenvalues --- 0.09756 0.10121 0.11703 0.12192 0.13208 Eigenvalues --- 0.14679 0.15673 0.15969 0.18496 0.18879 Eigenvalues --- 0.20067 0.20840 0.21943 0.22322 0.25518 Eigenvalues --- 0.31725 0.33171 0.33698 0.34501 0.35175 Eigenvalues --- 0.35183 0.35271 0.35390 0.35456 0.37550 Eigenvalues --- 0.40009 0.42286 0.45357 0.47756 0.48372 Eigenvalues --- 0.496591000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.06856795D-08 EMin= 4.43766104D-03 Quartic linear search produced a step of -0.01229. Iteration 1 RMS(Cart)= 0.00031625 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64354 -0.00002 -0.00001 -0.00002 -0.00003 2.64352 R2 2.63633 0.00001 0.00000 0.00003 0.00003 2.63636 R3 2.05272 0.00000 0.00000 -0.00001 -0.00001 2.05271 R4 2.60780 -0.00003 0.00001 -0.00012 -0.00011 2.60769 R5 2.63970 0.00002 0.00000 0.00007 0.00007 2.63977 R6 2.69134 0.00000 0.00000 0.00000 0.00001 2.69135 R7 2.06462 0.00000 0.00000 -0.00001 -0.00001 2.06461 R8 2.07627 -0.00001 0.00000 -0.00004 -0.00004 2.07623 R9 2.07515 0.00002 0.00001 0.00004 0.00005 2.07520 R10 2.63996 -0.00002 0.00000 -0.00005 -0.00005 2.63991 R11 2.05406 0.00000 0.00000 0.00001 0.00001 2.05407 R12 2.63858 0.00002 0.00000 0.00004 0.00004 2.63862 R13 2.05304 0.00000 0.00000 -0.00001 -0.00001 2.05302 R14 2.63752 -0.00002 0.00000 -0.00006 -0.00006 2.63746 R15 2.05396 0.00000 0.00000 0.00001 0.00001 2.05398 R16 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 A1 2.08796 -0.00001 -0.00001 0.00002 0.00001 2.08797 A2 2.08826 -0.00001 -0.00002 -0.00010 -0.00012 2.08814 A3 2.10684 0.00002 0.00003 0.00008 0.00011 2.10695 A4 2.11669 -0.00001 -0.00006 0.00002 -0.00004 2.11665 A5 2.09850 0.00001 0.00002 -0.00007 -0.00005 2.09845 A6 2.06665 0.00002 0.00005 0.00004 0.00010 2.06675 A7 2.01354 0.00001 -0.00006 0.00012 0.00006 2.01360 A8 1.85659 0.00003 0.00001 0.00015 0.00016 1.85675 A9 1.93964 0.00001 0.00001 0.00002 0.00003 1.93967 A10 1.95608 -0.00004 -0.00003 -0.00019 -0.00022 1.95586 A11 1.90946 0.00000 0.00000 0.00004 0.00004 1.90950 A12 1.90270 0.00001 0.00002 0.00006 0.00008 1.90278 A13 1.89847 -0.00001 -0.00001 -0.00007 -0.00008 1.89839 A14 2.10150 0.00001 -0.00001 0.00005 0.00004 2.10154 A15 2.08639 0.00000 0.00001 -0.00002 -0.00001 2.08638 A16 2.09524 -0.00001 0.00000 -0.00003 -0.00003 2.09521 A17 2.08827 -0.00001 0.00001 -0.00007 -0.00006 2.08820 A18 2.09704 0.00000 0.00000 -0.00003 -0.00003 2.09701 A19 2.09786 0.00001 0.00000 0.00010 0.00009 2.09795 A20 2.10006 0.00001 0.00000 0.00004 0.00004 2.10010 A21 2.09585 0.00000 0.00000 0.00004 0.00004 2.09589 A22 2.08727 -0.00001 0.00000 -0.00008 -0.00008 2.08719 A23 2.09002 -0.00001 -0.00001 0.00002 0.00001 2.09003 A24 2.07288 0.00002 0.00001 0.00009 0.00010 2.07298 A25 2.12025 -0.00001 0.00000 -0.00011 -0.00011 2.12014 D1 -3.09528 -0.00013 -0.00015 0.00009 -0.00006 -3.09534 D2 -0.01041 0.00012 0.00013 -0.00001 0.00012 -0.01029 D3 0.02933 -0.00015 -0.00017 0.00029 0.00013 0.02946 D4 3.11420 0.00011 0.00012 0.00018 0.00030 3.11450 D5 0.00815 -0.00005 -0.00006 0.00000 -0.00006 0.00809 D6 3.13843 -0.00003 -0.00004 0.00002 -0.00002 3.13841 D7 -3.11628 -0.00004 -0.00005 -0.00020 -0.00025 -3.11652 D8 0.01400 -0.00002 -0.00002 -0.00018 -0.00020 0.01380 D9 -1.19381 0.00079 0.00000 0.00000 0.00000 -1.19381 D10 2.00350 0.00055 -0.00028 0.00011 -0.00017 2.00333 D11 0.00288 -0.00012 -0.00012 0.00006 -0.00006 0.00282 D12 -3.12994 -0.00010 -0.00009 0.00012 0.00003 -3.12992 D13 3.08935 0.00013 0.00015 -0.00005 0.00010 3.08946 D14 -0.04347 0.00015 0.00019 0.00001 0.00020 -0.04327 D15 3.13503 -0.00001 -0.00006 -0.00066 -0.00072 3.13432 D16 -1.07121 0.00001 -0.00005 -0.00050 -0.00055 -1.07176 D17 1.05713 -0.00001 -0.00007 -0.00072 -0.00079 1.05634 D18 0.00163 -0.00002 -0.00002 -0.00003 -0.00005 0.00158 D19 3.13653 0.00001 0.00001 0.00007 0.00008 3.13661 D20 -3.12859 -0.00004 -0.00004 -0.00005 -0.00009 -3.12868 D21 0.00631 -0.00001 -0.00001 0.00005 0.00003 0.00634 D22 -0.00924 0.00003 0.00003 0.00007 0.00010 -0.00914 D23 3.13551 0.00004 0.00003 -0.00005 -0.00002 3.13549 D24 3.13904 -0.00001 0.00000 -0.00002 -0.00002 3.13902 D25 0.00061 0.00000 0.00000 -0.00014 -0.00014 0.00047 D26 0.00700 0.00004 0.00004 -0.00009 -0.00005 0.00695 D27 3.13958 0.00003 0.00001 -0.00015 -0.00014 3.13944 D28 -3.13774 0.00003 0.00004 0.00003 0.00007 -3.13767 D29 -0.00516 0.00001 0.00001 -0.00003 -0.00002 -0.00519 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001586 0.001800 YES RMS Displacement 0.000316 0.001200 YES Predicted change in Energy=-3.059127D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3989 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3951 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0863 -DE/DX = 0.0 ! ! R4 R(2,3) 1.38 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3969 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4242 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0925 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0987 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0981 -DE/DX = 0.0 ! ! R10 R(5,6) 1.397 -DE/DX = 0.0 ! ! R11 R(5,12) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3963 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0864 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3957 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0858 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.6312 -DE/DX = 0.0 ! ! A2 A(2,1,13) 119.6486 -DE/DX = 0.0 ! ! A3 A(5,1,13) 120.7129 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.2775 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.235 -DE/DX = 0.0 ! ! A6 A(3,2,8) 118.4101 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.3676 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.3745 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.1333 -DE/DX = 0.0 ! ! A10 A(3,4,16) 112.0753 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.4037 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.0165 -DE/DX = 0.0 ! ! A13 A(15,4,16) 108.7742 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.4071 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.5411 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0487 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.6488 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.1516 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.1984 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.3246 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0834 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.5917 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.7493 -DE/DX = 0.0 ! ! A24 A(2,8,9) 118.7673 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.4814 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -177.3465 -DE/DX = -0.0001 ! ! D2 D(5,1,2,8) -0.5965 -DE/DX = 0.0001 ! ! D3 D(13,1,2,3) 1.6806 -DE/DX = -0.0001 ! ! D4 D(13,1,2,8) 178.4305 -DE/DX = 0.0001 ! ! D5 D(2,1,5,6) 0.4671 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) 179.8186 -DE/DX = 0.0 ! ! D7 D(13,1,5,6) -178.5494 -DE/DX = 0.0 ! ! D8 D(13,1,5,12) 0.8021 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -68.4001 -DE/DX = 0.0008 ! ! D10 D(8,2,3,4) 114.7923 -DE/DX = 0.0005 ! ! D11 D(1,2,8,7) 0.165 -DE/DX = -0.0001 ! ! D12 D(1,2,8,9) -179.3326 -DE/DX = -0.0001 ! ! D13 D(3,2,8,7) 177.007 -DE/DX = 0.0001 ! ! D14 D(3,2,8,9) -2.4906 -DE/DX = 0.0001 ! ! D15 D(2,3,4,14) 179.6241 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -61.3757 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 60.5692 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) 0.0932 -DE/DX = 0.0 ! ! D19 D(1,5,6,11) 179.7098 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) -179.2549 -DE/DX = 0.0 ! ! D21 D(12,5,6,11) 0.3616 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.5297 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 179.6515 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) 179.8539 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.0351 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) 0.4009 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) 179.8844 -DE/DX = 0.0 ! ! D28 D(10,7,8,2) -179.7794 -DE/DX = 0.0 ! ! D29 D(10,7,8,9) -0.2958 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01585872 RMS(Int)= 0.00480813 Iteration 2 RMS(Cart)= 0.00018795 RMS(Int)= 0.00480594 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00480594 Iteration 1 RMS(Cart)= 0.00647853 RMS(Int)= 0.00196835 Iteration 2 RMS(Cart)= 0.00265168 RMS(Int)= 0.00219334 Iteration 3 RMS(Cart)= 0.00108575 RMS(Int)= 0.00239490 Iteration 4 RMS(Cart)= 0.00044464 RMS(Int)= 0.00249101 Iteration 5 RMS(Cart)= 0.00018211 RMS(Int)= 0.00253233 Iteration 6 RMS(Cart)= 0.00007459 RMS(Int)= 0.00254957 Iteration 7 RMS(Cart)= 0.00003055 RMS(Int)= 0.00255667 Iteration 8 RMS(Cart)= 0.00001251 RMS(Int)= 0.00255959 Iteration 9 RMS(Cart)= 0.00000512 RMS(Int)= 0.00256079 Iteration 10 RMS(Cart)= 0.00000210 RMS(Int)= 0.00256128 Iteration 11 RMS(Cart)= 0.00000086 RMS(Int)= 0.00256148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088796 -0.637519 -0.023757 2 6 0 0.200192 0.406107 0.861671 3 8 0 1.500286 0.711491 1.209113 4 6 0 2.191212 -0.299754 1.936108 5 6 0 -1.412841 -0.888721 -0.384460 6 6 0 -2.447001 -0.102001 0.128783 7 6 0 -2.150240 0.941288 1.008220 8 6 0 -0.829367 1.194062 1.381517 9 1 0 -0.577233 2.000064 2.063983 10 1 0 -2.949056 1.559592 1.409457 11 1 0 -3.476190 -0.298815 -0.158157 12 1 0 -1.635665 -1.696624 -1.076665 13 1 0 0.721242 -1.232480 -0.435836 14 1 0 3.194967 0.088044 2.125220 15 1 0 1.694319 -0.509010 2.893496 16 1 0 2.270414 -1.235723 1.367087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398803 0.000000 3 O 2.421771 1.379935 0.000000 4 C 3.025490 2.369983 1.424260 0.000000 5 C 1.395101 2.414809 3.685983 4.326791 0.000000 6 C 2.423052 2.793372 4.172525 4.981822 1.397081 7 C 2.794130 2.415041 3.663265 4.609704 2.415005 8 C 2.424444 1.396819 2.385347 3.415107 2.792330 9 H 3.399128 2.142578 2.589847 3.601361 3.877911 10 H 3.881042 3.398288 4.533879 5.491529 3.401813 11 H 3.406938 3.879787 5.258846 6.041969 2.157918 12 H 2.150145 3.398381 4.567055 5.066857 1.086971 13 H 1.086255 2.154062 2.663041 2.942262 2.162203 14 H 3.990944 3.265945 2.024816 1.092554 5.337084 15 H 3.421458 2.682940 2.089118 1.098764 4.532507 16 H 2.803242 2.690143 2.099927 1.098224 4.093250 6 7 8 9 10 6 C 0.000000 7 C 1.396398 0.000000 8 C 2.421954 1.395690 0.000000 9 H 3.414632 2.170253 1.085804 0.000000 10 H 2.157099 1.086921 2.151157 2.499593 0.000000 11 H 1.086416 2.157877 3.406603 4.315866 2.487762 12 H 2.157359 3.401487 3.879284 4.964822 4.302179 13 H 3.410945 3.880203 3.405182 4.287711 4.967078 14 H 5.987795 5.526930 4.239297 4.229546 6.358207 15 H 4.995981 4.520870 3.399341 3.484750 5.295509 16 H 5.007267 4.940683 3.938617 4.366356 5.921017 11 12 13 14 15 11 H 0.000000 12 H 2.486978 0.000000 13 H 4.308976 2.486182 0.000000 14 H 7.061714 6.064001 3.797644 0.000000 15 H 6.007572 5.316145 3.543266 1.788482 0.000000 16 H 6.018938 4.630530 2.377073 1.783794 1.786035 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8550641 1.5497249 1.2412980 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9221244764 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.75D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000019 0.006435 0.010265 Rot= 1.000000 0.000471 0.000682 -0.000148 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766844029 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000439302 0.000017782 -0.000102834 2 6 0.000711336 -0.001003371 0.000407188 3 8 -0.000706380 0.000607354 0.000938751 4 6 0.000300247 -0.000290794 -0.000615332 5 6 0.000003582 0.000099014 0.000015780 6 6 -0.000057413 -0.000078528 0.000023914 7 6 0.000128980 -0.000014692 -0.000208120 8 6 0.000103134 0.000539550 -0.000474464 9 1 0.000010048 -0.000048589 0.000014303 10 1 0.000015994 -0.000021135 0.000030180 11 1 0.000004961 -0.000005920 0.000007590 12 1 -0.000014198 -0.000006645 0.000013716 13 1 -0.000213080 -0.000023008 -0.000138658 14 1 -0.000024695 -0.000000494 -0.000061596 15 1 -0.000023001 0.000070537 -0.000098082 16 1 0.000199785 0.000158942 0.000247665 ------------------------------------------------------------------- Cartesian Forces: Max 0.001003371 RMS 0.000323008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001212693 RMS 0.000278070 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 83 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00444 0.01765 0.01813 0.02029 0.02183 Eigenvalues --- 0.02285 0.02392 0.02527 0.02768 0.02854 Eigenvalues --- 0.09756 0.10121 0.11701 0.12192 0.13207 Eigenvalues --- 0.14679 0.15673 0.15969 0.18493 0.18879 Eigenvalues --- 0.20060 0.20842 0.21944 0.22321 0.25531 Eigenvalues --- 0.31725 0.33171 0.33698 0.34501 0.35175 Eigenvalues --- 0.35183 0.35271 0.35390 0.35456 0.37550 Eigenvalues --- 0.40007 0.42287 0.45355 0.47757 0.48373 Eigenvalues --- 0.496581000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.01425551D-05 EMin= 4.43764163D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01302626 RMS(Int)= 0.00009673 Iteration 2 RMS(Cart)= 0.00012821 RMS(Int)= 0.00002211 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002211 Iteration 1 RMS(Cart)= 0.00000268 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64336 0.00038 0.00000 0.00058 0.00058 2.64394 R2 2.63636 -0.00001 0.00000 0.00007 0.00007 2.63643 R3 2.05272 -0.00009 0.00000 -0.00017 -0.00017 2.05255 R4 2.60770 -0.00002 0.00000 -0.00123 -0.00123 2.60647 R5 2.63961 0.00000 0.00000 0.00056 0.00056 2.64017 R6 2.69146 0.00000 0.00000 -0.00045 -0.00045 2.69101 R7 2.06463 -0.00003 0.00000 -0.00010 -0.00010 2.06453 R8 2.07636 -0.00009 0.00000 -0.00036 -0.00036 2.07601 R9 2.07534 -0.00025 0.00000 -0.00055 -0.00055 2.07479 R10 2.64010 -0.00017 0.00000 -0.00042 -0.00043 2.63967 R11 2.05408 0.00000 0.00000 0.00001 0.00001 2.05408 R12 2.63881 -0.00011 0.00000 -0.00014 -0.00014 2.63867 R13 2.05303 -0.00001 0.00000 -0.00004 -0.00004 2.05299 R14 2.63747 -0.00003 0.00000 -0.00037 -0.00037 2.63710 R15 2.05398 -0.00001 0.00000 -0.00001 -0.00001 2.05398 R16 2.05187 -0.00002 0.00000 -0.00008 -0.00008 2.05179 A1 2.08757 0.00010 0.00000 0.00040 0.00041 2.08798 A2 2.08830 0.00018 0.00000 0.00221 0.00220 2.09050 A3 2.10718 -0.00028 0.00000 -0.00259 -0.00259 2.10458 A4 2.11663 0.00121 0.00000 0.00565 0.00556 2.12219 A5 2.09922 -0.00033 0.00000 -0.00161 -0.00166 2.09756 A6 2.06677 -0.00089 0.00000 -0.00475 -0.00483 2.06193 A7 2.01356 0.00113 0.00000 0.00570 0.00570 2.01925 A8 1.85669 -0.00012 0.00000 -0.00099 -0.00099 1.85570 A9 1.93970 -0.00016 0.00000 -0.00055 -0.00055 1.93916 A10 1.95587 0.00038 0.00000 0.00223 0.00223 1.95810 A11 1.90949 0.00005 0.00000 0.00015 0.00015 1.90963 A12 1.90279 -0.00015 0.00000 -0.00143 -0.00142 1.90137 A13 1.89839 -0.00001 0.00000 0.00050 0.00050 1.89889 A14 2.10151 0.00007 0.00000 0.00076 0.00076 2.10227 A15 2.08637 -0.00002 0.00000 -0.00070 -0.00070 2.08567 A16 2.09526 -0.00005 0.00000 -0.00008 -0.00007 2.09518 A17 2.08837 -0.00010 0.00000 -0.00087 -0.00088 2.08749 A18 2.09693 0.00005 0.00000 0.00041 0.00042 2.09735 A19 2.09788 0.00005 0.00000 0.00045 0.00045 2.09833 A20 2.10005 0.00013 0.00000 0.00029 0.00029 2.10033 A21 2.09591 -0.00005 0.00000 0.00004 0.00005 2.09595 A22 2.08722 -0.00008 0.00000 -0.00033 -0.00033 2.08689 A23 2.08962 0.00013 0.00000 0.00103 0.00105 2.09066 A24 2.07317 -0.00008 0.00000 -0.00101 -0.00102 2.07214 A25 2.12036 -0.00004 0.00000 0.00000 0.00000 2.12035 D1 -3.10583 0.00023 0.00000 0.01238 0.01244 -3.09339 D2 -0.00120 -0.00018 0.00000 -0.01059 -0.01059 -0.01179 D3 0.01779 0.00021 0.00000 0.01370 0.01375 0.03155 D4 3.12242 -0.00020 0.00000 -0.00927 -0.00927 3.11315 D5 0.00444 0.00007 0.00000 0.00477 0.00478 0.00922 D6 3.13599 0.00005 0.00000 0.00318 0.00319 3.13917 D7 -3.11899 0.00008 0.00000 0.00338 0.00341 -3.11558 D8 0.01256 0.00006 0.00000 0.00180 0.00181 0.01437 D9 -1.13097 0.00038 0.00000 0.00000 0.00000 -1.13097 D10 2.04691 0.00077 0.00000 0.02250 0.02251 2.06943 D11 -0.00624 0.00016 0.00000 0.00996 0.00995 0.00371 D12 -3.13769 0.00012 0.00000 0.00731 0.00729 -3.13041 D13 3.09943 -0.00019 0.00000 -0.01215 -0.01208 3.08735 D14 -0.03202 -0.00023 0.00000 -0.01480 -0.01474 -0.04676 D15 3.13432 0.00008 0.00000 0.01019 0.01019 -3.13868 D16 -1.07179 -0.00003 0.00000 0.00947 0.00947 -1.06232 D17 1.05635 0.00012 0.00000 0.01130 0.01130 1.06764 D18 -0.00021 0.00005 0.00000 0.00164 0.00164 0.00143 D19 3.13722 0.00000 0.00000 -0.00043 -0.00044 3.13678 D20 -3.13170 0.00007 0.00000 0.00324 0.00325 -3.12846 D21 0.00572 0.00002 0.00000 0.00116 0.00117 0.00690 D22 -0.00731 -0.00007 0.00000 -0.00229 -0.00230 -0.00961 D23 3.13847 -0.00004 0.00000 -0.00239 -0.00238 3.13608 D24 3.13845 -0.00001 0.00000 -0.00022 -0.00022 3.13823 D25 0.00104 0.00002 0.00000 -0.00031 -0.00031 0.00073 D26 0.01052 -0.00003 0.00000 -0.00348 -0.00347 0.00705 D27 -3.14150 0.00000 0.00000 -0.00077 -0.00074 3.14095 D28 -3.13524 -0.00006 0.00000 -0.00338 -0.00338 -3.13862 D29 -0.00406 -0.00003 0.00000 -0.00067 -0.00066 -0.00472 Item Value Threshold Converged? Maximum Force 0.001213 0.000450 NO RMS Force 0.000274 0.000300 YES Maximum Displacement 0.057992 0.001800 NO RMS Displacement 0.013009 0.001200 NO Predicted change in Energy=-3.015174D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095029 -0.644519 -0.018348 2 6 0 0.195811 0.394090 0.872843 3 8 0 1.493812 0.707549 1.218326 4 6 0 2.201605 -0.298032 1.936428 5 6 0 -1.418959 -0.889194 -0.384077 6 6 0 -2.451703 -0.098092 0.124646 7 6 0 -2.152792 0.944856 1.003640 8 6 0 -0.832458 1.190775 1.382641 9 1 0 -0.578905 1.996903 2.064366 10 1 0 -2.949715 1.568582 1.400213 11 1 0 -3.480580 -0.289850 -0.166718 12 1 0 -1.642257 -1.695189 -1.078354 13 1 0 0.711975 -1.242852 -0.431254 14 1 0 3.197442 0.106972 2.130954 15 1 0 1.706895 -0.524975 2.890695 16 1 0 2.301102 -1.227025 1.359780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399113 0.000000 3 O 2.425256 1.379283 0.000000 4 C 3.035743 2.373491 1.424020 0.000000 5 C 1.395139 2.415397 3.688023 4.340818 0.000000 6 C 2.423415 2.794883 4.172802 4.997580 1.396854 7 C 2.793736 2.415861 3.660619 4.623380 2.414126 8 C 2.423814 1.397118 2.381605 3.424729 2.791334 9 H 3.398374 2.142177 2.583481 3.607539 3.876869 10 H 3.880639 3.398805 4.529833 5.505258 3.401112 11 H 3.407309 3.881277 5.259061 6.058921 2.157948 12 H 2.149752 3.398640 4.569772 5.080968 1.086974 13 H 1.086163 2.155615 2.671414 2.952559 2.160596 14 H 4.003074 3.267273 2.023842 1.092501 5.350596 15 H 3.423997 2.683242 2.088382 1.098575 4.541778 16 H 2.824889 2.701365 2.101024 1.097930 4.122380 6 7 8 9 10 6 C 0.000000 7 C 1.396323 0.000000 8 C 2.421917 1.395493 0.000000 9 H 3.414512 2.170038 1.085763 0.000000 10 H 2.157056 1.086917 2.150772 2.499059 0.000000 11 H 1.086394 2.158067 3.406657 4.315865 2.488144 12 H 2.157112 3.400762 3.878281 4.963764 4.301737 13 H 3.410038 3.879675 3.405588 4.288416 4.966528 14 H 5.998346 5.531536 4.239658 4.223396 6.360646 15 H 5.012703 4.540768 3.415603 3.502510 5.318697 16 H 5.038769 4.968005 3.957964 4.380022 5.948792 11 12 13 14 15 11 H 0.000000 12 H 2.487065 0.000000 13 H 4.307634 2.483093 0.000000 14 H 7.073383 6.080307 3.816345 0.000000 15 H 6.026023 5.323493 3.541266 1.788377 0.000000 16 H 6.052796 4.659802 2.394448 1.782606 1.785960 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8735876 1.5447916 1.2368638 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7865038886 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.74D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.003328 -0.003700 0.004073 Rot= 1.000000 0.000083 0.000335 0.000319 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766873891 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020184 -0.000453102 0.000528235 2 6 0.000169080 0.000566307 -0.001067807 3 8 -0.000320622 0.000139009 0.001076109 4 6 0.000190147 -0.000245583 -0.000553879 5 6 -0.000018949 0.000009459 0.000013294 6 6 -0.000005860 -0.000012444 -0.000014681 7 6 0.000018835 0.000004188 0.000011864 8 6 -0.000007464 0.000007898 0.000009338 9 1 -0.000007717 0.000003914 -0.000004913 10 1 0.000000994 0.000007229 0.000001299 11 1 0.000001541 -0.000002227 0.000003387 12 1 -0.000004315 -0.000003741 0.000001606 13 1 0.000006753 -0.000001331 0.000020679 14 1 -0.000002835 0.000002685 0.000001003 15 1 0.000005170 -0.000009502 -0.000002716 16 1 -0.000004572 -0.000012758 -0.000022818 ------------------------------------------------------------------- Cartesian Forces: Max 0.001076109 RMS 0.000276168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000964185 RMS 0.000150554 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 83 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.99D-05 DEPred=-3.02D-05 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 4.58D-02 DXNew= 6.1328D-01 1.3751D-01 Trust test= 9.90D-01 RLast= 4.58D-02 DXMaxT set to 3.65D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00440 0.01761 0.01813 0.02025 0.02182 Eigenvalues --- 0.02282 0.02384 0.02530 0.02768 0.02854 Eigenvalues --- 0.09757 0.10122 0.11705 0.12239 0.13207 Eigenvalues --- 0.14682 0.15673 0.15970 0.18499 0.18930 Eigenvalues --- 0.20136 0.20902 0.21944 0.22368 0.25605 Eigenvalues --- 0.31756 0.33221 0.33698 0.34501 0.35175 Eigenvalues --- 0.35185 0.35271 0.35391 0.35457 0.37549 Eigenvalues --- 0.40018 0.42288 0.45397 0.47801 0.48370 Eigenvalues --- 0.496781000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.09246082D-07 EMin= 4.39969050D-03 Quartic linear search produced a step of -0.00554. Iteration 1 RMS(Cart)= 0.00081167 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64394 -0.00002 0.00000 -0.00002 -0.00002 2.64392 R2 2.63643 0.00001 0.00000 0.00002 0.00002 2.63645 R3 2.05255 0.00000 0.00000 0.00000 0.00000 2.05255 R4 2.60647 -0.00003 0.00001 -0.00003 -0.00002 2.60645 R5 2.64017 0.00001 0.00000 0.00003 0.00002 2.64019 R6 2.69101 -0.00001 0.00000 0.00002 0.00002 2.69103 R7 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R8 2.07601 0.00000 0.00000 -0.00002 -0.00001 2.07599 R9 2.07479 0.00002 0.00000 0.00007 0.00007 2.07486 R10 2.63967 -0.00001 0.00000 -0.00003 -0.00003 2.63964 R11 2.05408 0.00000 0.00000 0.00001 0.00001 2.05409 R12 2.63867 0.00002 0.00000 0.00004 0.00004 2.63871 R13 2.05299 0.00000 0.00000 -0.00001 -0.00001 2.05298 R14 2.63710 -0.00001 0.00000 -0.00002 -0.00002 2.63708 R15 2.05398 0.00000 0.00000 0.00001 0.00001 2.05398 R16 2.05179 0.00000 0.00000 -0.00001 -0.00001 2.05179 A1 2.08798 -0.00001 0.00000 0.00001 0.00001 2.08798 A2 2.09050 -0.00001 -0.00001 -0.00013 -0.00014 2.09037 A3 2.10458 0.00002 0.00001 0.00012 0.00014 2.10472 A4 2.12219 -0.00003 -0.00003 -0.00007 -0.00010 2.12209 A5 2.09756 0.00002 0.00001 0.00002 0.00002 2.09758 A6 2.06193 0.00002 0.00003 0.00004 0.00007 2.06200 A7 2.01925 -0.00008 -0.00003 -0.00030 -0.00033 2.01892 A8 1.85570 0.00000 0.00001 0.00003 0.00004 1.85574 A9 1.93916 0.00002 0.00000 0.00006 0.00006 1.93922 A10 1.95810 -0.00002 -0.00001 -0.00013 -0.00014 1.95796 A11 1.90963 0.00000 0.00000 0.00004 0.00003 1.90967 A12 1.90137 0.00001 0.00001 0.00002 0.00003 1.90140 A13 1.89889 0.00000 0.00000 -0.00002 -0.00002 1.89886 A14 2.10227 0.00000 0.00000 -0.00001 -0.00001 2.10226 A15 2.08567 0.00000 0.00000 0.00001 0.00001 2.08568 A16 2.09518 0.00000 0.00000 0.00000 0.00000 2.09518 A17 2.08749 0.00000 0.00000 -0.00002 -0.00001 2.08748 A18 2.09735 0.00000 0.00000 0.00000 0.00000 2.09735 A19 2.09833 0.00000 0.00000 0.00002 0.00001 2.09834 A20 2.10033 0.00000 0.00000 0.00004 0.00004 2.10037 A21 2.09595 0.00000 0.00000 -0.00001 -0.00001 2.09595 A22 2.08689 0.00000 0.00000 -0.00003 -0.00003 2.08686 A23 2.09066 -0.00002 -0.00001 -0.00004 -0.00005 2.09062 A24 2.07214 0.00002 0.00001 0.00009 0.00010 2.07224 A25 2.12035 0.00000 0.00000 -0.00005 -0.00005 2.12030 D1 -3.09339 -0.00016 -0.00007 0.00011 0.00004 -3.09335 D2 -0.01179 0.00014 0.00006 -0.00015 -0.00009 -0.01188 D3 0.03155 -0.00017 -0.00008 0.00051 0.00043 0.03198 D4 3.11315 0.00013 0.00005 0.00025 0.00030 3.11345 D5 0.00922 -0.00005 -0.00003 0.00015 0.00012 0.00934 D6 3.13917 -0.00003 -0.00002 0.00013 0.00011 3.13928 D7 -3.11558 -0.00004 -0.00002 -0.00025 -0.00027 -3.11585 D8 0.01437 -0.00002 -0.00001 -0.00027 -0.00028 0.01409 D9 -1.13097 0.00096 0.00000 0.00000 0.00000 -1.13097 D10 2.06943 0.00067 -0.00012 0.00026 0.00013 2.06956 D11 0.00371 -0.00014 -0.00006 0.00009 0.00003 0.00374 D12 -3.13041 -0.00012 -0.00004 0.00015 0.00011 -3.13030 D13 3.08735 0.00015 0.00007 -0.00017 -0.00010 3.08725 D14 -0.04676 0.00017 0.00008 -0.00011 -0.00003 -0.04679 D15 -3.13868 0.00000 -0.00006 0.00203 0.00198 -3.13670 D16 -1.06232 0.00001 -0.00005 0.00213 0.00208 -1.06024 D17 1.06764 0.00001 -0.00006 0.00205 0.00199 1.06964 D18 0.00143 -0.00003 -0.00001 -0.00008 -0.00009 0.00133 D19 3.13678 0.00001 0.00000 -0.00002 -0.00002 3.13676 D20 -3.12846 -0.00005 -0.00002 -0.00007 -0.00008 -3.12854 D21 0.00690 -0.00001 -0.00001 0.00000 -0.00001 0.00689 D22 -0.00961 0.00003 0.00001 0.00002 0.00003 -0.00957 D23 3.13608 0.00004 0.00001 -0.00005 -0.00004 3.13605 D24 3.13823 -0.00001 0.00000 -0.00004 -0.00004 3.13819 D25 0.00073 0.00001 0.00000 -0.00011 -0.00011 0.00062 D26 0.00705 0.00005 0.00002 -0.00002 0.00000 0.00704 D27 3.14095 0.00003 0.00000 -0.00009 -0.00008 3.14086 D28 -3.13862 0.00004 0.00002 0.00004 0.00006 -3.13856 D29 -0.00472 0.00002 0.00000 -0.00002 -0.00002 -0.00474 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002804 0.001800 NO RMS Displacement 0.000812 0.001200 YES Predicted change in Energy=-5.679218D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094984 -0.644520 -0.018182 2 6 0 0.195879 0.394199 0.872853 3 8 0 1.493932 0.707687 1.218067 4 6 0 2.201473 -0.298110 1.936136 5 6 0 -1.418940 -0.889309 -0.383780 6 6 0 -2.451650 -0.098109 0.124819 7 6 0 -2.152687 0.944992 1.003647 8 6 0 -0.832358 1.190993 1.382578 9 1 0 -0.578853 1.997295 2.064110 10 1 0 -2.949586 1.568827 1.400105 11 1 0 -3.480539 -0.289937 -0.166446 12 1 0 -1.642273 -1.695468 -1.077863 13 1 0 0.712082 -1.243017 -0.430725 14 1 0 3.196770 0.107366 2.132421 15 1 0 1.705635 -0.526459 2.889473 16 1 0 2.302341 -1.226429 1.358567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399101 0.000000 3 O 2.425166 1.379271 0.000000 4 C 3.035305 2.373241 1.424031 0.000000 5 C 1.395149 2.415401 3.687971 4.340382 0.000000 6 C 2.423405 2.794876 4.172783 4.997242 1.396840 7 C 2.793711 2.415831 3.660618 4.623154 2.414124 8 C 2.423831 1.397130 2.381654 3.424615 2.791371 9 H 3.398420 2.142246 2.583664 3.607697 3.876905 10 H 3.880618 3.398778 4.529852 5.505106 3.401111 11 H 3.407300 3.881268 5.259040 6.058563 2.157933 12 H 2.149771 3.398647 4.569707 5.080470 1.086978 13 H 1.086161 2.155519 2.671152 2.951807 2.160687 14 H 4.003258 3.267129 2.023879 1.092500 5.350646 15 H 3.422080 2.682113 2.088429 1.098568 4.539693 16 H 2.825106 2.701766 2.100969 1.097969 4.122785 6 7 8 9 10 6 C 0.000000 7 C 1.396344 0.000000 8 C 2.421951 1.395483 0.000000 9 H 3.414518 2.169995 1.085760 0.000000 10 H 2.157074 1.086921 2.150748 2.498972 0.000000 11 H 1.086391 2.158091 3.406683 4.315854 2.488171 12 H 2.157103 3.400769 3.878322 4.963804 4.301745 13 H 3.410080 3.879653 3.405550 4.288396 4.966510 14 H 5.998112 5.531043 4.239150 4.222775 6.360020 15 H 5.010970 4.539621 3.414936 3.502777 5.317850 16 H 5.039412 4.968733 3.958642 4.380807 5.949615 11 12 13 14 15 11 H 0.000000 12 H 2.487051 0.000000 13 H 4.307700 2.483241 0.000000 14 H 7.073126 6.080499 3.816665 0.000000 15 H 6.024201 5.321167 3.538972 1.788392 0.000000 16 H 6.053461 4.660060 2.393902 1.782656 1.785970 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8733693 1.5449376 1.2369547 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7913669352 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.74D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000009 -0.000051 -0.000016 Rot= 1.000000 0.000037 -0.000024 0.000010 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766873955 A.U. after 7 cycles NFock= 7 Conv=0.19D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032332 -0.000466865 0.000553187 2 6 0.000154986 0.000596845 -0.001105640 3 8 -0.000327141 0.000130941 0.001124951 4 6 0.000206609 -0.000266661 -0.000577109 5 6 -0.000003662 0.000000965 0.000004243 6 6 -0.000002479 -0.000000273 0.000001027 7 6 0.000003072 0.000000577 0.000002808 8 6 -0.000001700 0.000001363 -0.000001526 9 1 0.000000375 0.000001735 -0.000002976 10 1 0.000000806 0.000003242 0.000001361 11 1 -0.000000139 -0.000000153 0.000002825 12 1 -0.000003357 -0.000001789 0.000002416 13 1 -0.000004085 -0.000001088 0.000000291 14 1 -0.000000334 0.000001286 -0.000003101 15 1 0.000006470 -0.000001001 -0.000000921 16 1 0.000002911 0.000000876 -0.000001835 ------------------------------------------------------------------- Cartesian Forces: Max 0.001124951 RMS 0.000287389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000963457 RMS 0.000149852 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 83 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.40D-08 DEPred=-5.68D-08 R= 1.13D+00 Trust test= 1.13D+00 RLast= 3.60D-03 DXMaxT set to 3.65D-01 ITU= 0 1 0 Eigenvalues --- 0.00357 0.01796 0.01807 0.02030 0.02193 Eigenvalues --- 0.02299 0.02384 0.02527 0.02771 0.02854 Eigenvalues --- 0.09838 0.10119 0.11664 0.12442 0.13239 Eigenvalues --- 0.14686 0.15684 0.15965 0.18376 0.19227 Eigenvalues --- 0.20147 0.21031 0.21819 0.22248 0.25619 Eigenvalues --- 0.31597 0.33438 0.33695 0.34493 0.35171 Eigenvalues --- 0.35175 0.35270 0.35391 0.35473 0.37560 Eigenvalues --- 0.39956 0.42298 0.45534 0.47871 0.48499 Eigenvalues --- 0.497361000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.05774701D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15388 -0.15388 Iteration 1 RMS(Cart)= 0.00027154 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R2 2.63645 0.00000 0.00000 0.00001 0.00001 2.63646 R3 2.05255 0.00000 0.00000 -0.00001 -0.00001 2.05254 R4 2.60645 0.00000 0.00000 0.00000 0.00000 2.60644 R5 2.64019 0.00000 0.00000 0.00001 0.00001 2.64020 R6 2.69103 0.00000 0.00000 0.00000 0.00001 2.69104 R7 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R8 2.07599 0.00000 0.00000 -0.00001 -0.00001 2.07598 R9 2.07486 0.00000 0.00001 -0.00001 0.00000 2.07486 R10 2.63964 0.00000 0.00000 0.00000 -0.00001 2.63964 R11 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R12 2.63871 0.00000 0.00001 0.00000 0.00001 2.63871 R13 2.05298 0.00000 0.00000 0.00000 0.00000 2.05298 R14 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R15 2.05398 0.00000 0.00000 0.00000 0.00000 2.05399 R16 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 A1 2.08798 -0.00001 0.00000 0.00000 0.00000 2.08798 A2 2.09037 0.00000 -0.00002 0.00003 0.00001 2.09037 A3 2.10472 0.00000 0.00002 -0.00003 -0.00001 2.10471 A4 2.12209 0.00000 -0.00002 0.00002 0.00000 2.12209 A5 2.09758 0.00001 0.00000 -0.00001 -0.00001 2.09757 A6 2.06200 0.00000 0.00001 0.00000 0.00001 2.06201 A7 2.01892 0.00000 -0.00005 0.00002 -0.00003 2.01889 A8 1.85574 -0.00001 0.00001 -0.00004 -0.00004 1.85571 A9 1.93922 0.00001 0.00001 0.00005 0.00006 1.93928 A10 1.95796 0.00000 -0.00002 0.00001 -0.00001 1.95795 A11 1.90967 0.00000 0.00001 -0.00002 -0.00002 1.90965 A12 1.90140 0.00000 0.00001 -0.00002 -0.00002 1.90139 A13 1.89886 0.00000 0.00000 0.00002 0.00002 1.89888 A14 2.10226 0.00000 0.00000 0.00001 0.00001 2.10227 A15 2.08568 0.00000 0.00000 -0.00001 0.00000 2.08568 A16 2.09518 0.00000 0.00000 0.00000 0.00000 2.09518 A17 2.08748 0.00000 0.00000 -0.00001 -0.00001 2.08747 A18 2.09735 0.00000 0.00000 0.00000 0.00000 2.09734 A19 2.09834 0.00000 0.00000 0.00001 0.00001 2.09836 A20 2.10037 0.00000 0.00001 0.00000 0.00000 2.10037 A21 2.09595 0.00000 0.00000 0.00001 0.00000 2.09595 A22 2.08686 0.00000 0.00000 0.00000 -0.00001 2.08686 A23 2.09062 -0.00001 -0.00001 0.00001 0.00001 2.09062 A24 2.07224 0.00000 0.00002 0.00000 0.00001 2.07226 A25 2.12030 0.00000 -0.00001 -0.00001 -0.00002 2.12028 D1 -3.09335 -0.00016 0.00001 -0.00007 -0.00007 -3.09342 D2 -0.01188 0.00014 -0.00001 -0.00002 -0.00004 -0.01192 D3 0.03198 -0.00018 0.00007 -0.00011 -0.00004 0.03194 D4 3.11345 0.00012 0.00005 -0.00006 -0.00001 3.11343 D5 0.00934 -0.00006 0.00002 -0.00001 0.00001 0.00936 D6 3.13928 -0.00004 0.00002 -0.00001 0.00001 3.13930 D7 -3.11585 -0.00004 -0.00004 0.00003 -0.00001 -3.11586 D8 0.01409 -0.00002 -0.00004 0.00003 -0.00001 0.01408 D9 -1.13097 0.00096 0.00000 0.00000 0.00000 -1.13097 D10 2.06956 0.00067 0.00002 -0.00005 -0.00003 2.06953 D11 0.00374 -0.00014 0.00001 0.00003 0.00004 0.00378 D12 -3.13030 -0.00012 0.00002 0.00001 0.00003 -3.13026 D13 3.08725 0.00015 -0.00002 0.00008 0.00007 3.08732 D14 -0.04679 0.00017 0.00000 0.00007 0.00006 -0.04672 D15 -3.13670 0.00000 0.00030 0.00037 0.00068 -3.13603 D16 -1.06024 0.00000 0.00032 0.00034 0.00066 -1.05958 D17 1.06964 0.00001 0.00031 0.00042 0.00072 1.07036 D18 0.00133 -0.00003 -0.00001 0.00002 0.00001 0.00134 D19 3.13676 0.00001 0.00000 0.00001 0.00001 3.13677 D20 -3.12854 -0.00005 -0.00001 0.00002 0.00001 -3.12853 D21 0.00689 -0.00001 0.00000 0.00001 0.00001 0.00689 D22 -0.00957 0.00003 0.00000 -0.00001 -0.00001 -0.00958 D23 3.13605 0.00005 -0.00001 -0.00001 -0.00001 3.13603 D24 3.13819 -0.00001 -0.00001 0.00000 -0.00001 3.13818 D25 0.00062 0.00001 -0.00002 0.00000 -0.00001 0.00061 D26 0.00704 0.00005 0.00000 -0.00002 -0.00002 0.00703 D27 3.14086 0.00003 -0.00001 0.00000 -0.00001 3.14085 D28 -3.13856 0.00004 0.00001 -0.00002 -0.00001 -3.13856 D29 -0.00474 0.00002 0.00000 0.00000 0.00000 -0.00474 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001065 0.001800 YES RMS Displacement 0.000272 0.001200 YES Predicted change in Energy=-3.929962D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3991 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3951 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0862 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3793 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3971 -DE/DX = 0.0 ! ! R6 R(3,4) 1.424 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0925 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0986 -DE/DX = 0.0 ! ! R9 R(4,16) 1.098 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3968 -DE/DX = 0.0 ! ! R11 R(5,12) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3963 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0864 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3955 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0858 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.6326 -DE/DX = 0.0 ! ! A2 A(2,1,13) 119.7691 -DE/DX = 0.0 ! ! A3 A(5,1,13) 120.5917 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.5868 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.1826 -DE/DX = 0.0 ! ! A6 A(3,2,8) 118.1441 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.6756 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.3263 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.1091 -DE/DX = 0.0 ! ! A10 A(3,4,16) 112.1828 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.4159 -DE/DX = 0.0 ! ! A12 A(14,4,16) 108.9423 -DE/DX = 0.0 ! ! A13 A(15,4,16) 108.7968 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.4506 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.5008 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0452 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.6038 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.1691 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.2262 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.3422 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0889 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.5684 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.7835 -DE/DX = 0.0 ! ! A24 A(2,8,9) 118.7307 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.4843 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -177.2359 -DE/DX = -0.0002 ! ! D2 D(5,1,2,8) -0.6808 -DE/DX = 0.0001 ! ! D3 D(13,1,2,3) 1.8322 -DE/DX = -0.0002 ! ! D4 D(13,1,2,8) 178.3873 -DE/DX = 0.0001 ! ! D5 D(2,1,5,6) 0.5354 -DE/DX = -0.0001 ! ! D6 D(2,1,5,12) 179.8678 -DE/DX = 0.0 ! ! D7 D(13,1,5,6) -178.5249 -DE/DX = 0.0 ! ! D8 D(13,1,5,12) 0.8075 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -64.8 -DE/DX = 0.001 ! ! D10 D(8,2,3,4) 118.5771 -DE/DX = 0.0007 ! ! D11 D(1,2,8,7) 0.2142 -DE/DX = -0.0001 ! ! D12 D(1,2,8,9) -179.3527 -DE/DX = -0.0001 ! ! D13 D(3,2,8,7) 176.8863 -DE/DX = 0.0002 ! ! D14 D(3,2,8,9) -2.6806 -DE/DX = 0.0002 ! ! D15 D(2,3,4,14) -179.7198 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -60.7473 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 61.2856 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) 0.0765 -DE/DX = 0.0 ! ! D19 D(1,5,6,11) 179.7234 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) -179.2523 -DE/DX = 0.0 ! ! D21 D(12,5,6,11) 0.3946 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.5486 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 179.6822 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) 179.8048 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.0356 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) 0.4036 -DE/DX = 0.0001 ! ! D27 D(6,7,8,9) 179.9583 -DE/DX = 0.0 ! ! D28 D(10,7,8,2) -179.826 -DE/DX = 0.0 ! ! D29 D(10,7,8,9) -0.2713 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01572869 RMS(Int)= 0.00480741 Iteration 2 RMS(Cart)= 0.00019098 RMS(Int)= 0.00480520 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00480520 Iteration 1 RMS(Cart)= 0.00642218 RMS(Int)= 0.00196758 Iteration 2 RMS(Cart)= 0.00262768 RMS(Int)= 0.00219246 Iteration 3 RMS(Cart)= 0.00107561 RMS(Int)= 0.00239386 Iteration 4 RMS(Cart)= 0.00044037 RMS(Int)= 0.00248988 Iteration 5 RMS(Cart)= 0.00018031 RMS(Int)= 0.00253115 Iteration 6 RMS(Cart)= 0.00007383 RMS(Int)= 0.00254835 Iteration 7 RMS(Cart)= 0.00003023 RMS(Int)= 0.00255545 Iteration 8 RMS(Cart)= 0.00001238 RMS(Int)= 0.00255836 Iteration 9 RMS(Cart)= 0.00000507 RMS(Int)= 0.00255956 Iteration 10 RMS(Cart)= 0.00000208 RMS(Int)= 0.00256004 Iteration 11 RMS(Cart)= 0.00000085 RMS(Int)= 0.00256025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090666 -0.642772 0.004396 2 6 0 0.192101 0.408648 0.882906 3 8 0 1.486297 0.719921 1.244256 4 6 0 2.202336 -0.308649 1.920549 5 6 0 -1.411537 -0.893086 -0.368555 6 6 0 -2.449018 -0.097636 0.123722 7 6 0 -2.158297 0.954011 0.995273 8 6 0 -0.841179 1.205789 1.381528 9 1 0 -0.594027 2.017355 2.059136 10 1 0 -2.959269 1.579322 1.381072 11 1 0 -3.475495 -0.294248 -0.172820 12 1 0 -1.628799 -1.707673 -1.054690 13 1 0 0.720127 -1.246047 -0.393639 14 1 0 3.192935 0.098146 2.136918 15 1 0 1.706568 -0.582811 2.861849 16 1 0 2.314166 -1.210268 1.303881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399008 0.000000 3 O 2.425077 1.379278 0.000000 4 C 3.006848 2.373239 1.424093 0.000000 5 C 1.395152 2.415020 3.687871 4.317596 0.000000 6 C 2.423477 2.794315 4.172613 4.990812 1.396941 7 C 2.794039 2.415454 3.660582 4.633095 2.414424 8 C 2.424240 1.397041 2.381608 3.441953 2.791662 9 H 3.398766 2.142301 2.583625 3.639938 3.877200 10 H 3.880957 3.398497 4.529940 5.522466 3.401393 11 H 3.407337 3.880706 5.258899 6.051459 2.157972 12 H 2.149774 3.398349 4.569703 5.048456 1.086985 13 H 1.086166 2.155550 2.671094 2.903639 2.160834 14 H 3.984801 3.267103 2.023873 1.092513 5.334894 15 H 3.376194 2.681943 2.088597 1.098634 4.500484 16 H 2.791761 2.702086 2.101083 1.098045 4.096157 6 7 8 9 10 6 C 0.000000 7 C 1.396453 0.000000 8 C 2.422012 1.395488 0.000000 9 H 3.414675 2.170126 1.085761 0.000000 10 H 2.157191 1.086928 2.150776 2.499203 0.000000 11 H 1.086392 2.158147 3.406718 4.316016 2.488239 12 H 2.157228 3.401070 3.878629 4.964122 4.302026 13 H 3.410277 3.880033 3.405935 4.288695 4.966918 14 H 5.993573 5.538189 4.251065 4.246233 6.372974 15 H 5.000163 4.558850 3.446948 3.563419 5.351407 16 H 5.031764 4.978179 3.974866 4.409711 5.966313 11 12 13 14 15 11 H 0.000000 12 H 2.487117 0.000000 13 H 4.307891 2.483454 0.000000 14 H 7.068013 6.057760 3.784884 0.000000 15 H 6.012176 5.265858 3.465710 1.788439 0.000000 16 H 6.044825 4.621389 2.328908 1.782732 1.786097 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8713824 1.5492647 1.2369230 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8868865911 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.75D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000010 0.005640 0.010509 Rot= 1.000000 0.000486 0.000704 -0.000084 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766956097 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000428876 -0.000073367 0.000012488 2 6 0.000802616 -0.000866003 0.000178983 3 8 -0.000806581 0.000521882 0.001156738 4 6 0.000352735 -0.000283859 -0.000727150 5 6 -0.000027583 0.000127817 0.000014743 6 6 -0.000053892 -0.000095038 0.000007703 7 6 0.000158181 -0.000018959 -0.000185936 8 6 0.000064664 0.000540705 -0.000483390 9 1 0.000009153 -0.000039623 0.000012690 10 1 0.000017672 -0.000020054 0.000030935 11 1 0.000004426 -0.000005391 0.000008636 12 1 -0.000013605 -0.000008661 0.000017927 13 1 -0.000250810 -0.000035718 -0.000147519 14 1 -0.000030651 0.000009374 -0.000055029 15 1 -0.000031002 0.000057149 -0.000109019 16 1 0.000233553 0.000189746 0.000267202 ------------------------------------------------------------------- Cartesian Forces: Max 0.001156738 RMS 0.000338566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001352650 RMS 0.000313761 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 84 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00357 0.01796 0.01807 0.02030 0.02193 Eigenvalues --- 0.02299 0.02383 0.02527 0.02771 0.02854 Eigenvalues --- 0.09837 0.10119 0.11663 0.12441 0.13238 Eigenvalues --- 0.14686 0.15684 0.15965 0.18374 0.19228 Eigenvalues --- 0.20141 0.21032 0.21820 0.22247 0.25632 Eigenvalues --- 0.31597 0.33438 0.33695 0.34493 0.35171 Eigenvalues --- 0.35175 0.35270 0.35391 0.35473 0.37560 Eigenvalues --- 0.39954 0.42300 0.45532 0.47872 0.48501 Eigenvalues --- 0.497361000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.07187223D-05 EMin= 3.57329494D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01702851 RMS(Int)= 0.00022015 Iteration 2 RMS(Cart)= 0.00025415 RMS(Int)= 0.00002363 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00002363 Iteration 1 RMS(Cart)= 0.00000282 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64374 0.00040 0.00000 0.00050 0.00051 2.64425 R2 2.63646 0.00001 0.00000 0.00024 0.00024 2.63670 R3 2.05256 -0.00011 0.00000 -0.00022 -0.00022 2.05233 R4 2.60646 -0.00002 0.00000 -0.00142 -0.00142 2.60504 R5 2.64002 0.00003 0.00000 0.00076 0.00077 2.64079 R6 2.69114 -0.00001 0.00000 -0.00052 -0.00052 2.69062 R7 2.06455 -0.00004 0.00000 -0.00011 -0.00011 2.06444 R8 2.07612 -0.00009 0.00000 -0.00045 -0.00045 2.07566 R9 2.07500 -0.00028 0.00000 -0.00041 -0.00041 2.07460 R10 2.63984 -0.00019 0.00000 -0.00058 -0.00059 2.63925 R11 2.05410 0.00000 0.00000 0.00001 0.00001 2.05412 R12 2.63891 -0.00012 0.00000 -0.00001 -0.00002 2.63889 R13 2.05298 -0.00001 0.00000 -0.00005 -0.00005 2.05294 R14 2.63709 -0.00006 0.00000 -0.00055 -0.00055 2.63654 R15 2.05400 -0.00001 0.00000 0.00000 0.00000 2.05399 R16 2.05179 -0.00002 0.00000 -0.00007 -0.00007 2.05172 A1 2.08755 0.00009 0.00000 0.00037 0.00038 2.08793 A2 2.09055 0.00022 0.00000 0.00234 0.00233 2.09288 A3 2.10495 -0.00031 0.00000 -0.00267 -0.00268 2.10228 A4 2.12207 0.00135 0.00000 0.00610 0.00601 2.12808 A5 2.09839 -0.00036 0.00000 -0.00171 -0.00176 2.09663 A6 2.06204 -0.00100 0.00000 -0.00517 -0.00526 2.05678 A7 2.01884 0.00130 0.00000 0.00567 0.00567 2.02451 A8 1.85565 -0.00014 0.00000 -0.00108 -0.00108 1.85457 A9 1.93931 -0.00014 0.00000 -0.00025 -0.00025 1.93907 A10 1.95796 0.00040 0.00000 0.00200 0.00200 1.95996 A11 1.90964 0.00005 0.00000 0.00033 0.00033 1.90997 A12 1.90141 -0.00017 0.00000 -0.00161 -0.00161 1.89980 A13 1.89888 0.00000 0.00000 0.00052 0.00052 1.89940 A14 2.10223 0.00010 0.00000 0.00087 0.00087 2.10310 A15 2.08567 -0.00004 0.00000 -0.00081 -0.00081 2.08487 A16 2.09523 -0.00006 0.00000 -0.00007 -0.00007 2.09516 A17 2.08765 -0.00011 0.00000 -0.00096 -0.00097 2.08668 A18 2.09726 0.00005 0.00000 0.00050 0.00050 2.09776 A19 2.09827 0.00006 0.00000 0.00046 0.00046 2.09874 A20 2.10031 0.00013 0.00000 0.00033 0.00032 2.10064 A21 2.09597 -0.00005 0.00000 0.00005 0.00005 2.09602 A22 2.08689 -0.00008 0.00000 -0.00037 -0.00037 2.08652 A23 2.09018 0.00015 0.00000 0.00110 0.00112 2.09130 A24 2.07246 -0.00009 0.00000 -0.00097 -0.00097 2.07148 A25 2.12051 -0.00006 0.00000 -0.00012 -0.00012 2.12039 D1 -3.10397 0.00020 0.00000 0.01261 0.01267 -3.09129 D2 -0.00283 -0.00015 0.00000 -0.01077 -0.01076 -0.01359 D3 0.02023 0.00018 0.00000 0.01489 0.01495 0.03517 D4 3.12137 -0.00017 0.00000 -0.00848 -0.00849 3.11288 D5 0.00570 0.00006 0.00000 0.00489 0.00491 0.01061 D6 3.13687 0.00004 0.00000 0.00356 0.00356 3.14044 D7 -3.11835 0.00007 0.00000 0.00254 0.00257 -3.11578 D8 0.01283 0.00006 0.00000 0.00121 0.00122 0.01405 D9 -1.06814 0.00058 0.00000 0.00000 0.00000 -1.06814 D10 2.11309 0.00091 0.00000 0.02283 0.02285 2.13594 D11 -0.00527 0.00014 0.00000 0.01018 0.01017 0.00490 D12 -3.13803 0.00010 0.00000 0.00769 0.00766 -3.13037 D13 3.09724 -0.00015 0.00000 -0.01214 -0.01206 3.08517 D14 -0.03552 -0.00018 0.00000 -0.01464 -0.01458 -0.05009 D15 -3.13603 0.00012 0.00000 0.02519 0.02519 -3.11084 D16 -1.05960 0.00002 0.00000 0.02479 0.02479 -1.03481 D17 1.07036 0.00019 0.00000 0.02671 0.02671 1.09707 D18 -0.00045 0.00005 0.00000 0.00153 0.00153 0.00108 D19 3.13739 0.00000 0.00000 -0.00036 -0.00037 3.13702 D20 -3.13157 0.00006 0.00000 0.00288 0.00289 -3.12868 D21 0.00627 0.00001 0.00000 0.00098 0.00099 0.00726 D22 -0.00774 -0.00006 0.00000 -0.00214 -0.00214 -0.00988 D23 3.13900 -0.00003 0.00000 -0.00246 -0.00246 3.13655 D24 3.13761 -0.00002 0.00000 -0.00024 -0.00025 3.13737 D25 0.00117 0.00002 0.00000 -0.00057 -0.00056 0.00061 D26 0.01059 -0.00003 0.00000 -0.00370 -0.00369 0.00690 D27 -3.14009 0.00001 0.00000 -0.00113 -0.00111 -3.14120 D28 -3.13613 -0.00006 0.00000 -0.00337 -0.00338 -3.13950 D29 -0.00362 -0.00002 0.00000 -0.00081 -0.00080 -0.00442 Item Value Threshold Converged? Maximum Force 0.001353 0.000450 NO RMS Force 0.000303 0.000300 NO Maximum Displacement 0.081779 0.001800 NO RMS Displacement 0.017014 0.001200 NO Predicted change in Energy=-3.551752D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097814 -0.651085 0.010266 2 6 0 0.187937 0.395901 0.893526 3 8 0 1.480178 0.715193 1.252002 4 6 0 2.213070 -0.306541 1.919968 5 6 0 -1.418969 -0.894306 -0.366827 6 6 0 -2.454121 -0.093394 0.120590 7 6 0 -2.159983 0.958496 0.990681 8 6 0 -0.843196 1.202938 1.381700 9 1 0 -0.593783 2.015290 2.057480 10 1 0 -2.958299 1.590187 1.371557 11 1 0 -3.480529 -0.284572 -0.179626 12 1 0 -1.637591 -1.707691 -1.053967 13 1 0 0.709094 -1.259248 -0.387898 14 1 0 3.190054 0.121897 2.155336 15 1 0 1.712753 -0.608415 2.850035 16 1 0 2.357441 -1.194649 1.290958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399279 0.000000 3 O 2.428721 1.378528 0.000000 4 C 3.017592 2.376588 1.423815 0.000000 5 C 1.395280 2.415631 3.690007 4.332044 0.000000 6 C 2.423916 2.795946 4.172843 5.006582 1.396629 7 C 2.793654 2.416337 3.657630 4.646233 2.413463 8 C 2.423598 1.397448 2.377559 3.450945 2.790573 9 H 3.398032 2.142031 2.576890 3.645302 3.876073 10 H 3.880565 3.399064 4.525482 5.535467 3.400620 11 H 3.407807 3.882312 5.259060 6.068430 2.157973 12 H 2.149400 3.398585 4.572564 5.063111 1.086992 13 H 1.086047 2.157121 2.679974 2.914763 2.159231 14 H 4.001113 3.268019 2.022793 1.092454 5.351362 15 H 3.368125 2.676124 2.087999 1.098394 4.498624 16 H 2.822041 2.719292 2.102047 1.097830 4.135182 6 7 8 9 10 6 C 0.000000 7 C 1.396442 0.000000 8 C 2.421974 1.395198 0.000000 9 H 3.414521 2.169760 1.085725 0.000000 10 H 2.157211 1.086926 2.150285 2.498428 0.000000 11 H 1.086367 2.158398 3.406752 4.315937 2.488697 12 H 2.156909 3.400299 3.877538 4.962985 4.301562 13 H 3.409355 3.879494 3.406383 4.289518 4.966361 14 H 6.003604 5.538883 4.246678 4.232249 6.369650 15 H 5.007789 4.572799 3.459752 3.582189 5.370147 16 H 5.072835 5.013314 4.000092 4.427300 6.001575 11 12 13 14 15 11 H 0.000000 12 H 2.487199 0.000000 13 H 4.306543 2.480258 0.000000 14 H 7.079121 6.078912 3.811924 0.000000 15 H 6.021121 5.260650 3.451830 1.788403 0.000000 16 H 6.088740 4.660705 2.353674 1.781484 1.786061 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8901399 1.5443575 1.2325562 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7535698175 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.75D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.003801 -0.004967 0.003791 Rot= 1.000000 0.000348 0.000185 0.000452 Ang= 0.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766991922 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034064 -0.000601137 0.000716069 2 6 0.000216577 0.000805491 -0.001424082 3 8 -0.000435629 0.000108932 0.001447074 4 6 0.000247328 -0.000322635 -0.000728976 5 6 -0.000002582 -0.000001661 0.000004691 6 6 -0.000000409 0.000005028 0.000004879 7 6 0.000000607 -0.000004640 0.000003627 8 6 -0.000018707 0.000000551 -0.000007391 9 1 0.000004804 0.000000413 -0.000003581 10 1 -0.000000188 0.000003093 0.000002452 11 1 0.000001156 -0.000001680 -0.000000104 12 1 -0.000003846 -0.000002048 0.000002310 13 1 0.000002395 -0.000001173 0.000008252 14 1 0.000002550 0.000005750 0.000008080 15 1 0.000009328 -0.000005557 -0.000008426 16 1 0.000010680 0.000011273 -0.000024872 ------------------------------------------------------------------- Cartesian Forces: Max 0.001447074 RMS 0.000370618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001267034 RMS 0.000197381 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 84 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.58D-05 DEPred=-3.55D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.16D-02 DXNew= 6.1328D-01 1.8494D-01 Trust test= 1.01D+00 RLast= 6.16D-02 DXMaxT set to 3.65D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00341 0.01797 0.01807 0.02032 0.02193 Eigenvalues --- 0.02305 0.02388 0.02540 0.02771 0.02858 Eigenvalues --- 0.09832 0.10119 0.11665 0.12457 0.13238 Eigenvalues --- 0.14693 0.15684 0.15965 0.18383 0.19239 Eigenvalues --- 0.20203 0.21129 0.21826 0.22279 0.25839 Eigenvalues --- 0.31615 0.33454 0.33696 0.34492 0.35171 Eigenvalues --- 0.35175 0.35270 0.35391 0.35476 0.37557 Eigenvalues --- 0.39962 0.42295 0.45562 0.47912 0.48503 Eigenvalues --- 0.497701000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.02504772D-07 EMin= 3.40990258D-03 Quartic linear search produced a step of 0.01547. Iteration 1 RMS(Cart)= 0.00268096 RMS(Int)= 0.00000794 Iteration 2 RMS(Cart)= 0.00000823 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64425 -0.00001 0.00001 -0.00001 -0.00001 2.64425 R2 2.63670 0.00000 0.00000 0.00003 0.00003 2.63673 R3 2.05233 0.00000 0.00000 -0.00001 -0.00001 2.05232 R4 2.60504 -0.00002 -0.00002 -0.00001 -0.00003 2.60501 R5 2.64079 0.00000 0.00001 0.00001 0.00002 2.64081 R6 2.69062 0.00001 -0.00001 0.00009 0.00008 2.69070 R7 2.06444 0.00001 0.00000 0.00002 0.00002 2.06446 R8 2.07566 -0.00001 -0.00001 -0.00006 -0.00007 2.07559 R9 2.07460 0.00001 -0.00001 0.00007 0.00007 2.07467 R10 2.63925 0.00001 -0.00001 -0.00001 -0.00002 2.63923 R11 2.05412 0.00000 0.00000 0.00001 0.00001 2.05412 R12 2.63889 0.00000 0.00000 0.00002 0.00002 2.63891 R13 2.05294 0.00000 0.00000 0.00000 0.00000 2.05293 R14 2.63654 0.00000 -0.00001 -0.00001 -0.00002 2.63652 R15 2.05399 0.00000 0.00000 0.00001 0.00001 2.05400 R16 2.05172 0.00000 0.00000 0.00000 0.00000 2.05172 A1 2.08793 -0.00002 0.00001 -0.00001 -0.00001 2.08793 A2 2.09288 0.00000 0.00004 -0.00009 -0.00005 2.09283 A3 2.10228 0.00002 -0.00004 0.00010 0.00006 2.10234 A4 2.12808 -0.00003 0.00009 -0.00015 -0.00006 2.12802 A5 2.09663 0.00003 -0.00003 0.00003 0.00000 2.09663 A6 2.05678 0.00003 -0.00008 0.00014 0.00005 2.05684 A7 2.02451 -0.00006 0.00009 -0.00045 -0.00036 2.02414 A8 1.85457 0.00000 -0.00002 -0.00004 -0.00006 1.85451 A9 1.93907 0.00002 0.00000 0.00021 0.00021 1.93927 A10 1.95996 -0.00003 0.00003 -0.00024 -0.00020 1.95975 A11 1.90997 0.00000 0.00001 0.00001 0.00001 1.90998 A12 1.89980 0.00000 -0.00002 -0.00005 -0.00008 1.89972 A13 1.89940 0.00001 0.00001 0.00011 0.00012 1.89952 A14 2.10310 0.00000 0.00001 -0.00002 0.00000 2.10310 A15 2.08487 0.00000 -0.00001 0.00002 0.00001 2.08488 A16 2.09516 0.00000 0.00000 -0.00001 -0.00001 2.09515 A17 2.08668 0.00001 -0.00002 0.00002 0.00000 2.08668 A18 2.09776 -0.00001 0.00001 -0.00002 -0.00001 2.09775 A19 2.09874 0.00000 0.00001 0.00000 0.00001 2.09874 A20 2.10064 -0.00001 0.00000 0.00000 0.00000 2.10064 A21 2.09602 0.00000 0.00000 0.00001 0.00001 2.09603 A22 2.08652 0.00000 -0.00001 -0.00001 -0.00002 2.08650 A23 2.09130 -0.00001 0.00002 -0.00002 0.00000 2.09129 A24 2.07148 0.00000 -0.00002 0.00003 0.00001 2.07149 A25 2.12039 0.00001 0.00000 -0.00001 -0.00001 2.12038 D1 -3.09129 -0.00022 0.00020 -0.00040 -0.00020 -3.09150 D2 -0.01359 0.00018 -0.00017 -0.00012 -0.00029 -0.01388 D3 0.03517 -0.00024 0.00023 -0.00004 0.00019 0.03537 D4 3.11288 0.00016 -0.00013 0.00024 0.00011 3.11299 D5 0.01061 -0.00007 0.00008 0.00009 0.00017 0.01077 D6 3.14044 -0.00005 0.00006 0.00014 0.00019 3.14063 D7 -3.11578 -0.00005 0.00004 -0.00027 -0.00023 -3.11601 D8 0.01405 -0.00003 0.00002 -0.00022 -0.00020 0.01385 D9 -1.06814 0.00127 0.00000 0.00000 0.00000 -1.06814 D10 2.13594 0.00088 0.00035 -0.00027 0.00009 2.13603 D11 0.00490 -0.00018 0.00016 0.00010 0.00026 0.00516 D12 -3.13037 -0.00015 0.00012 0.00008 0.00020 -3.13017 D13 3.08517 0.00020 -0.00019 0.00036 0.00017 3.08534 D14 -0.05009 0.00023 -0.00023 0.00034 0.00011 -0.04998 D15 -3.11084 0.00002 0.00039 0.00635 0.00674 -3.10410 D16 -1.03481 0.00002 0.00038 0.00645 0.00683 -1.02798 D17 1.09707 0.00003 0.00041 0.00658 0.00699 1.10406 D18 0.00108 -0.00004 0.00002 -0.00004 -0.00001 0.00107 D19 3.13702 0.00001 -0.00001 0.00001 0.00000 3.13702 D20 -3.12868 -0.00006 0.00004 -0.00008 -0.00004 -3.12872 D21 0.00726 -0.00001 0.00002 -0.00004 -0.00003 0.00724 D22 -0.00988 0.00004 -0.00003 0.00001 -0.00002 -0.00990 D23 3.13655 0.00006 -0.00004 -0.00001 -0.00005 3.13650 D24 3.13737 -0.00001 0.00000 -0.00003 -0.00003 3.13733 D25 0.00061 0.00001 -0.00001 -0.00005 -0.00006 0.00055 D26 0.00690 0.00007 -0.00006 -0.00005 -0.00010 0.00680 D27 -3.14120 0.00004 -0.00002 -0.00002 -0.00004 -3.14124 D28 -3.13950 0.00005 -0.00005 -0.00002 -0.00008 -3.13958 D29 -0.00442 0.00002 -0.00001 0.00000 -0.00002 -0.00444 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.010357 0.001800 NO RMS Displacement 0.002681 0.001200 NO Predicted change in Energy=-2.622799D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097949 -0.651321 0.010485 2 6 0 0.188123 0.396013 0.893224 3 8 0 1.480492 0.715210 1.251263 4 6 0 2.212947 -0.306716 1.919502 5 6 0 -1.419254 -0.894666 -0.366060 6 6 0 -2.454188 -0.093413 0.121231 7 6 0 -2.159704 0.958943 0.990658 8 6 0 -0.842794 1.203492 1.381157 9 1 0 -0.593123 2.016222 2.056383 10 1 0 -2.957846 1.590939 1.371406 11 1 0 -3.480700 -0.284697 -0.178558 12 1 0 -1.638163 -1.708436 -1.052657 13 1 0 0.708812 -1.259862 -0.387389 14 1 0 3.187655 0.123619 2.160817 15 1 0 1.709174 -0.613045 2.846197 16 1 0 2.362761 -1.192281 1.288123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399276 0.000000 3 O 2.428664 1.378512 0.000000 4 C 3.017174 2.376340 1.423857 0.000000 5 C 1.395296 2.415638 3.689980 4.331554 0.000000 6 C 2.423921 2.795947 4.172834 5.006139 1.396621 7 C 2.793658 2.416335 3.657642 4.645937 2.413466 8 C 2.423606 1.397458 2.377592 3.450811 2.790581 9 H 3.398041 2.142046 2.576962 3.645382 3.876080 10 H 3.880573 3.399063 4.525503 5.535216 3.400631 11 H 3.407808 3.882311 5.259051 6.067945 2.157957 12 H 2.149424 3.398600 4.572539 5.062568 1.086995 13 H 1.086042 2.157083 2.679846 2.914216 2.159279 14 H 4.002455 3.267749 2.022789 1.092463 5.352160 15 H 3.362800 2.673182 2.088151 1.098357 4.492768 16 H 2.824905 2.721704 2.101970 1.097865 4.138663 6 7 8 9 10 6 C 0.000000 7 C 1.396451 0.000000 8 C 2.421976 1.395188 0.000000 9 H 3.414518 2.169743 1.085723 0.000000 10 H 2.157232 1.086931 2.150270 2.498394 0.000000 11 H 1.086365 2.158410 3.406753 4.315934 2.488729 12 H 2.156899 3.400302 3.877550 4.962995 4.301572 13 H 3.409379 3.879496 3.406368 4.289496 4.966367 14 H 6.003116 5.537264 4.244821 4.229319 6.367369 15 H 5.002903 4.569726 3.458133 3.582935 5.367833 16 H 5.076628 5.016866 4.002994 4.429669 6.005174 11 12 13 14 15 11 H 0.000000 12 H 2.487173 0.000000 13 H 4.306572 2.480341 0.000000 14 H 7.078584 6.080408 3.814713 0.000000 15 H 6.015958 5.254104 3.446037 1.788386 0.000000 16 H 6.092692 4.664017 2.355303 1.781470 1.786137 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8897147 1.5445151 1.2326661 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7576213045 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.74D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000135 -0.000426 -0.000124 Rot= 1.000000 0.000136 -0.000070 0.000055 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766992229 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051065 -0.000619147 0.000745438 2 6 0.000209100 0.000825070 -0.001496370 3 8 -0.000459787 0.000108411 0.001536170 4 6 0.000291489 -0.000318710 -0.000782293 5 6 0.000007394 -0.000004118 -0.000000042 6 6 0.000001040 0.000008707 0.000007438 7 6 -0.000005236 -0.000003655 -0.000001426 8 6 -0.000007031 -0.000004166 -0.000002959 9 1 0.000006520 -0.000000649 -0.000000256 10 1 0.000000800 0.000000102 0.000000499 11 1 -0.000000510 -0.000000525 0.000000217 12 1 -0.000002481 0.000000007 0.000002180 13 1 -0.000000022 -0.000000933 -0.000000053 14 1 0.000005519 -0.000000333 0.000001034 15 1 0.000000419 0.000004672 -0.000005136 16 1 0.000003852 0.000005266 -0.000004439 ------------------------------------------------------------------- Cartesian Forces: Max 0.001536170 RMS 0.000389638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001286576 RMS 0.000200103 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 84 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.06D-07 DEPred=-2.62D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.19D-02 DXMaxT set to 3.65D-01 ITU= 0 1 0 Eigenvalues --- 0.00285 0.01797 0.01809 0.02033 0.02193 Eigenvalues --- 0.02304 0.02398 0.02539 0.02771 0.02858 Eigenvalues --- 0.09825 0.10115 0.11668 0.12457 0.13242 Eigenvalues --- 0.14641 0.15684 0.15965 0.18467 0.19224 Eigenvalues --- 0.20207 0.21092 0.21875 0.22303 0.25668 Eigenvalues --- 0.31621 0.33470 0.33683 0.34488 0.35174 Eigenvalues --- 0.35175 0.35270 0.35391 0.35476 0.37536 Eigenvalues --- 0.40002 0.42294 0.45566 0.47901 0.48517 Eigenvalues --- 0.497351000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.12857384D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.20573 -0.20573 Iteration 1 RMS(Cart)= 0.00055986 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64425 0.00000 0.00000 0.00001 0.00001 2.64426 R2 2.63673 0.00000 0.00001 -0.00002 -0.00001 2.63672 R3 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R4 2.60501 0.00000 -0.00001 0.00000 0.00000 2.60501 R5 2.64081 -0.00001 0.00000 -0.00002 -0.00001 2.64080 R6 2.69070 0.00001 0.00002 0.00001 0.00003 2.69073 R7 2.06446 0.00000 0.00000 0.00001 0.00001 2.06447 R8 2.07559 0.00000 -0.00001 -0.00001 -0.00003 2.07557 R9 2.07467 0.00000 0.00001 -0.00001 0.00000 2.07467 R10 2.63923 0.00001 0.00000 0.00002 0.00001 2.63924 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.63891 0.00000 0.00000 -0.00002 -0.00001 2.63890 R13 2.05293 0.00000 0.00000 0.00000 0.00000 2.05293 R14 2.63652 0.00000 0.00000 0.00001 0.00000 2.63653 R15 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R16 2.05172 0.00000 0.00000 0.00000 0.00000 2.05172 A1 2.08793 -0.00001 0.00000 -0.00001 -0.00001 2.08791 A2 2.09283 0.00001 -0.00001 0.00000 -0.00001 2.09282 A3 2.10234 0.00001 0.00001 0.00001 0.00002 2.10236 A4 2.12802 -0.00002 -0.00001 -0.00005 -0.00006 2.12796 A5 2.09663 0.00003 0.00000 0.00002 0.00002 2.09665 A6 2.05684 0.00001 0.00001 0.00003 0.00004 2.05688 A7 2.02414 0.00000 -0.00007 0.00002 -0.00005 2.02409 A8 1.85451 0.00000 -0.00001 0.00003 0.00001 1.85452 A9 1.93927 0.00000 0.00004 -0.00005 -0.00001 1.93926 A10 1.95975 0.00000 -0.00004 0.00000 -0.00004 1.95971 A11 1.90998 0.00000 0.00000 0.00001 0.00001 1.90999 A12 1.89972 0.00000 -0.00002 -0.00002 -0.00003 1.89969 A13 1.89952 0.00001 0.00002 0.00003 0.00006 1.89958 A14 2.10310 0.00000 0.00000 -0.00001 -0.00001 2.10309 A15 2.08488 0.00000 0.00000 0.00002 0.00002 2.08490 A16 2.09515 0.00000 0.00000 -0.00001 -0.00001 2.09514 A17 2.08668 0.00001 0.00000 0.00002 0.00002 2.08670 A18 2.09775 0.00000 0.00000 -0.00001 -0.00002 2.09773 A19 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A20 2.10064 0.00000 0.00000 -0.00001 -0.00001 2.10063 A21 2.09603 0.00000 0.00000 0.00000 0.00001 2.09604 A22 2.08650 0.00000 0.00000 0.00001 0.00001 2.08651 A23 2.09129 -0.00001 0.00000 0.00000 0.00000 2.09129 A24 2.07149 0.00000 0.00000 -0.00004 -0.00004 2.07146 A25 2.12038 0.00001 0.00000 0.00004 0.00004 2.12042 D1 -3.09150 -0.00022 -0.00004 -0.00002 -0.00006 -3.09156 D2 -0.01388 0.00019 -0.00006 0.00006 0.00000 -0.01388 D3 0.03537 -0.00024 0.00004 -0.00006 -0.00002 0.03535 D4 3.11299 0.00016 0.00002 0.00002 0.00005 3.11303 D5 0.01077 -0.00007 0.00003 -0.00002 0.00002 0.01079 D6 3.14063 -0.00005 0.00004 -0.00002 0.00002 3.14065 D7 -3.11601 -0.00005 -0.00005 0.00002 -0.00003 -3.11604 D8 0.01385 -0.00003 -0.00004 0.00002 -0.00002 0.01383 D9 -1.06814 0.00129 0.00000 0.00000 0.00000 -1.06814 D10 2.13603 0.00089 0.00002 -0.00008 -0.00006 2.13597 D11 0.00516 -0.00019 0.00005 -0.00006 -0.00001 0.00515 D12 -3.13017 -0.00016 0.00004 -0.00005 -0.00001 -3.13018 D13 3.08534 0.00020 0.00004 0.00001 0.00005 3.08539 D14 -0.04998 0.00023 0.00002 0.00002 0.00004 -0.04994 D15 -3.10410 0.00000 0.00139 0.00006 0.00145 -3.10265 D16 -1.02798 0.00000 0.00141 0.00006 0.00146 -1.02652 D17 1.10406 0.00001 0.00144 0.00006 0.00150 1.10556 D18 0.00107 -0.00004 0.00000 -0.00002 -0.00003 0.00104 D19 3.13702 0.00001 0.00000 -0.00002 -0.00002 3.13701 D20 -3.12872 -0.00006 -0.00001 -0.00002 -0.00003 -3.12875 D21 0.00724 -0.00001 -0.00001 -0.00002 -0.00002 0.00721 D22 -0.00990 0.00004 0.00000 0.00002 0.00002 -0.00988 D23 3.13650 0.00006 -0.00001 0.00002 0.00001 3.13651 D24 3.13733 -0.00001 -0.00001 0.00002 0.00001 3.13734 D25 0.00055 0.00001 -0.00001 0.00001 0.00000 0.00055 D26 0.00680 0.00007 -0.00002 0.00002 0.00000 0.00680 D27 -3.14124 0.00005 -0.00001 0.00001 0.00000 -3.14124 D28 -3.13958 0.00005 -0.00002 0.00003 0.00001 -3.13957 D29 -0.00444 0.00002 0.00000 0.00002 0.00001 -0.00442 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002182 0.001800 NO RMS Displacement 0.000560 0.001200 YES Predicted change in Energy=-1.220267D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097972 -0.651371 0.010532 2 6 0 0.188150 0.396067 0.893136 3 8 0 1.480562 0.715201 1.251068 4 6 0 2.212920 -0.306759 1.919398 5 6 0 -1.419301 -0.894747 -0.365895 6 6 0 -2.454192 -0.093409 0.121369 7 6 0 -2.159659 0.959033 0.990663 8 6 0 -0.842717 1.203608 1.381053 9 1 0 -0.592953 2.016393 2.056178 10 1 0 -2.957771 1.591079 1.371386 11 1 0 -3.480721 -0.284715 -0.178350 12 1 0 -1.638287 -1.708600 -1.052368 13 1 0 0.708767 -1.259977 -0.387284 14 1 0 3.187158 0.123951 2.161971 15 1 0 1.708377 -0.613956 2.845370 16 1 0 2.363882 -1.191799 1.287553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399280 0.000000 3 O 2.428626 1.378511 0.000000 4 C 3.017077 2.376315 1.423873 0.000000 5 C 1.395291 2.415627 3.689946 4.331434 0.000000 6 C 2.423918 2.795922 4.172812 5.006033 1.396628 7 C 2.793673 2.416329 3.657659 4.645882 2.413478 8 C 2.423617 1.397452 2.377618 3.450789 2.790585 9 H 3.398035 2.142019 2.576969 3.645363 3.876084 10 H 3.880587 3.399058 4.525533 5.535175 3.400642 11 H 3.407800 3.882288 5.259030 6.067832 2.157954 12 H 2.149431 3.398599 4.572510 5.062445 1.086994 13 H 1.086042 2.157082 2.679775 2.914084 2.159287 14 H 4.002737 3.267728 2.022818 1.092471 5.352319 15 H 3.361637 2.672537 2.088147 1.098344 4.491484 16 H 2.825521 2.722259 2.101960 1.097868 4.139396 6 7 8 9 10 6 C 0.000000 7 C 1.396444 0.000000 8 C 2.421963 1.395190 0.000000 9 H 3.414523 2.169770 1.085724 0.000000 10 H 2.157229 1.086930 2.150275 2.498439 0.000000 11 H 1.086366 2.158404 3.406744 4.315949 2.488727 12 H 2.156896 3.400304 3.877553 4.962998 4.301570 13 H 3.409387 3.879511 3.406372 4.289474 4.966382 14 H 6.003011 5.536946 4.244454 4.228684 6.366919 15 H 5.001813 4.569019 3.457723 3.582971 5.367285 16 H 5.077429 5.017633 4.003622 4.430142 6.005950 11 12 13 14 15 11 H 0.000000 12 H 2.487151 0.000000 13 H 4.306576 2.480375 0.000000 14 H 7.078469 6.080719 3.815284 0.000000 15 H 6.014817 5.252691 3.444796 1.788389 0.000000 16 H 6.093526 4.664725 2.355660 1.781458 1.786164 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8896010 1.5445539 1.2326937 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7586120894 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.74D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000033 -0.000090 -0.000037 Rot= 1.000000 0.000029 -0.000016 0.000011 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.766992241 A.U. after 6 cycles NFock= 6 Conv=0.56D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055850 -0.000617717 0.000749630 2 6 0.000219470 0.000810915 -0.001509802 3 8 -0.000460831 0.000116066 0.001554220 4 6 0.000295373 -0.000310352 -0.000793890 5 6 0.000001942 -0.000001249 0.000000127 6 6 -0.000000707 0.000001895 0.000002688 7 6 -0.000000665 -0.000000200 -0.000000296 8 6 -0.000001682 -0.000000586 -0.000001060 9 1 0.000002291 0.000000085 -0.000000228 10 1 0.000000487 0.000000209 0.000000901 11 1 -0.000000438 -0.000000390 0.000001063 12 1 -0.000001576 -0.000000391 0.000001270 13 1 -0.000000870 -0.000000632 -0.000000699 14 1 0.000001259 0.000000120 -0.000001650 15 1 0.000001192 0.000001359 -0.000001118 16 1 0.000000604 0.000000870 -0.000001156 ------------------------------------------------------------------- Cartesian Forces: Max 0.001554220 RMS 0.000392301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001288931 RMS 0.000200440 Search for a local minimum. Step number 4 out of a maximum of 80 on scan point 84 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.24D-08 DEPred=-1.22D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.55D-03 DXMaxT set to 3.65D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00292 0.01796 0.01809 0.02030 0.02193 Eigenvalues --- 0.02303 0.02386 0.02537 0.02771 0.02855 Eigenvalues --- 0.09814 0.10110 0.11656 0.12473 0.13235 Eigenvalues --- 0.14455 0.15682 0.15962 0.18466 0.19214 Eigenvalues --- 0.20229 0.21067 0.21891 0.22332 0.25289 Eigenvalues --- 0.31641 0.33455 0.33657 0.34466 0.35173 Eigenvalues --- 0.35176 0.35270 0.35391 0.35473 0.37486 Eigenvalues --- 0.40009 0.42289 0.45575 0.47911 0.48521 Eigenvalues --- 0.496711000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-8.89844732D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10085 -0.12254 0.02169 Iteration 1 RMS(Cart)= 0.00000651 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64426 0.00000 0.00000 0.00000 0.00000 2.64426 R2 2.63672 0.00000 0.00000 0.00000 0.00000 2.63671 R3 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R4 2.60501 0.00000 0.00000 0.00000 0.00000 2.60501 R5 2.64080 -0.00001 0.00000 0.00000 0.00000 2.64080 R6 2.69073 0.00000 0.00000 0.00000 0.00000 2.69074 R7 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R8 2.07557 0.00000 0.00000 0.00000 0.00000 2.07557 R9 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 R10 2.63924 0.00001 0.00000 0.00000 0.00000 2.63925 R11 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R12 2.63890 0.00000 0.00000 0.00000 0.00000 2.63889 R13 2.05293 0.00000 0.00000 0.00000 0.00000 2.05293 R14 2.63653 0.00000 0.00000 0.00000 0.00000 2.63653 R15 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R16 2.05172 0.00000 0.00000 0.00000 0.00000 2.05172 A1 2.08791 -0.00001 0.00000 0.00000 0.00000 2.08791 A2 2.09282 0.00001 0.00000 0.00000 0.00001 2.09283 A3 2.10236 0.00001 0.00000 0.00000 0.00000 2.10236 A4 2.12796 0.00000 0.00000 0.00000 0.00000 2.12795 A5 2.09665 0.00002 0.00000 0.00000 0.00000 2.09665 A6 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 A7 2.02409 0.00000 0.00000 0.00000 0.00000 2.02409 A8 1.85452 0.00000 0.00000 0.00000 0.00000 1.85452 A9 1.93926 0.00000 -0.00001 0.00000 0.00000 1.93926 A10 1.95971 0.00000 0.00000 -0.00001 0.00000 1.95971 A11 1.90999 0.00000 0.00000 0.00000 0.00000 1.90999 A12 1.89969 0.00000 0.00000 0.00000 0.00000 1.89968 A13 1.89958 0.00000 0.00000 0.00001 0.00001 1.89959 A14 2.10309 0.00000 0.00000 0.00000 0.00000 2.10309 A15 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A16 2.09514 0.00000 0.00000 0.00000 -0.00001 2.09513 A17 2.08670 0.00001 0.00000 0.00000 0.00000 2.08670 A18 2.09773 0.00000 0.00000 0.00000 -0.00001 2.09773 A19 2.09874 0.00000 0.00000 0.00000 0.00000 2.09875 A20 2.10063 0.00000 0.00000 0.00000 0.00000 2.10062 A21 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A22 2.08651 0.00000 0.00000 0.00000 0.00000 2.08651 A23 2.09129 -0.00001 0.00000 0.00000 0.00000 2.09129 A24 2.07146 0.00000 0.00000 -0.00001 -0.00001 2.07144 A25 2.12042 0.00001 0.00000 0.00001 0.00001 2.12043 D1 -3.09156 -0.00022 0.00000 0.00000 0.00000 -3.09156 D2 -0.01388 0.00019 0.00001 -0.00001 0.00000 -0.01388 D3 0.03535 -0.00024 -0.00001 -0.00001 -0.00001 0.03534 D4 3.11303 0.00016 0.00000 -0.00001 -0.00001 3.11302 D5 0.01079 -0.00008 0.00000 0.00000 0.00000 0.01079 D6 3.14065 -0.00005 0.00000 0.00000 0.00000 3.14065 D7 -3.11604 -0.00005 0.00000 0.00001 0.00001 -3.11603 D8 0.01383 -0.00003 0.00000 0.00001 0.00001 0.01384 D9 -1.06814 0.00129 0.00000 0.00000 0.00000 -1.06814 D10 2.13597 0.00089 -0.00001 0.00001 0.00000 2.13596 D11 0.00515 -0.00019 -0.00001 0.00000 0.00000 0.00514 D12 -3.13018 -0.00016 -0.00001 0.00000 0.00000 -3.13019 D13 3.08539 0.00020 0.00000 0.00000 0.00000 3.08539 D14 -0.04994 0.00023 0.00000 0.00000 0.00000 -0.04994 D15 -3.10265 0.00000 0.00000 -0.00001 -0.00001 -3.10266 D16 -1.02652 0.00000 0.00000 -0.00001 -0.00001 -1.02653 D17 1.10556 0.00000 0.00000 0.00000 0.00000 1.10556 D18 0.00104 -0.00004 0.00000 0.00000 0.00000 0.00104 D19 3.13701 0.00001 0.00000 0.00000 0.00000 3.13700 D20 -3.12875 -0.00006 0.00000 0.00000 0.00000 -3.12876 D21 0.00721 -0.00001 0.00000 0.00000 0.00000 0.00721 D22 -0.00988 0.00004 0.00000 0.00000 0.00000 -0.00988 D23 3.13651 0.00006 0.00000 0.00000 0.00000 3.13652 D24 3.13734 -0.00001 0.00000 0.00000 0.00000 3.13734 D25 0.00055 0.00001 0.00000 0.00000 0.00001 0.00056 D26 0.00680 0.00007 0.00000 0.00000 0.00000 0.00680 D27 -3.14124 0.00005 0.00000 0.00000 0.00000 -3.14124 D28 -3.13957 0.00005 0.00000 -0.00001 0.00000 -3.13957 D29 -0.00442 0.00002 0.00000 0.00000 0.00000 -0.00442 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000023 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-4.438026D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3993 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3953 -DE/DX = 0.0 ! ! R3 R(1,13) 1.086 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3785 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3975 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4239 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0925 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0983 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0979 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3966 -DE/DX = 0.0 ! ! R11 R(5,12) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3964 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0864 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3952 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0857 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.6285 -DE/DX = 0.0 ! ! A2 A(2,1,13) 119.9098 -DE/DX = 0.0 ! ! A3 A(5,1,13) 120.4563 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.923 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.1293 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.8505 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.972 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.256 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.1115 -DE/DX = 0.0 ! ! A10 A(3,4,16) 112.2833 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.4344 -DE/DX = 0.0 ! ! A12 A(14,4,16) 108.8439 -DE/DX = 0.0 ! ! A13 A(15,4,16) 108.8379 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.4982 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.456 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0425 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.559 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.1911 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.2491 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.357 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0943 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.5481 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.8221 -DE/DX = 0.0 ! ! A24 A(2,8,9) 118.6858 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.491 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -177.1332 -DE/DX = -0.0002 ! ! D2 D(5,1,2,8) -0.7951 -DE/DX = 0.0002 ! ! D3 D(13,1,2,3) 2.0255 -DE/DX = -0.0002 ! ! D4 D(13,1,2,8) 178.3636 -DE/DX = 0.0002 ! ! D5 D(2,1,5,6) 0.6181 -DE/DX = -0.0001 ! ! D6 D(2,1,5,12) 179.9461 -DE/DX = 0.0 ! ! D7 D(13,1,5,6) -178.5359 -DE/DX = -0.0001 ! ! D8 D(13,1,5,12) 0.7921 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -61.2 -DE/DX = 0.0013 ! ! D10 D(8,2,3,4) 122.3819 -DE/DX = 0.0009 ! ! D11 D(1,2,8,7) 0.2948 -DE/DX = -0.0002 ! ! D12 D(1,2,8,9) -179.3462 -DE/DX = -0.0002 ! ! D13 D(3,2,8,7) 176.7798 -DE/DX = 0.0002 ! ! D14 D(3,2,8,9) -2.8612 -DE/DX = 0.0002 ! ! D15 D(2,3,4,14) -177.7689 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -58.8153 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 63.3441 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) 0.0596 -DE/DX = 0.0 ! ! D19 D(1,5,6,11) 179.7372 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) -179.2644 -DE/DX = -0.0001 ! ! D21 D(12,5,6,11) 0.4131 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.5662 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 179.7089 -DE/DX = 0.0001 ! ! D24 D(11,6,7,8) 179.7565 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.0315 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) 0.3894 -DE/DX = 0.0001 ! ! D27 D(6,7,8,9) -179.9798 -DE/DX = 0.0 ! ! D28 D(10,7,8,2) -179.8841 -DE/DX = 0.0 ! ! D29 D(10,7,8,9) -0.2534 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01558948 RMS(Int)= 0.00480671 Iteration 2 RMS(Cart)= 0.00019419 RMS(Int)= 0.00480449 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00480449 Iteration 1 RMS(Cart)= 0.00636209 RMS(Int)= 0.00196675 Iteration 2 RMS(Cart)= 0.00260215 RMS(Int)= 0.00219152 Iteration 3 RMS(Cart)= 0.00106483 RMS(Int)= 0.00239276 Iteration 4 RMS(Cart)= 0.00043583 RMS(Int)= 0.00248867 Iteration 5 RMS(Cart)= 0.00017840 RMS(Int)= 0.00252988 Iteration 6 RMS(Cart)= 0.00007303 RMS(Int)= 0.00254706 Iteration 7 RMS(Cart)= 0.00002990 RMS(Int)= 0.00255414 Iteration 8 RMS(Cart)= 0.00001224 RMS(Int)= 0.00255704 Iteration 9 RMS(Cart)= 0.00000501 RMS(Int)= 0.00255824 Iteration 10 RMS(Cart)= 0.00000205 RMS(Int)= 0.00255872 Iteration 11 RMS(Cart)= 0.00000084 RMS(Int)= 0.00255892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094084 -0.650168 0.033209 2 6 0 0.184271 0.409391 0.903588 3 8 0 1.472658 0.725835 1.278062 4 6 0 2.213892 -0.316487 1.903938 5 6 0 -1.412252 -0.898384 -0.351044 6 6 0 -2.451507 -0.092681 0.119783 7 6 0 -2.164928 0.967753 0.982175 8 6 0 -0.851272 1.217433 1.380354 9 1 0 -0.607614 2.035057 2.051864 10 1 0 -2.966841 1.601365 1.352169 11 1 0 -3.475575 -0.288229 -0.185572 12 1 0 -1.625447 -1.720206 -1.029810 13 1 0 0.716079 -1.263620 -0.349959 14 1 0 3.183242 0.113186 2.167124 15 1 0 1.710551 -0.668052 2.814740 16 1 0 2.375072 -1.172193 1.235159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399181 0.000000 3 O 2.428524 1.378517 0.000000 4 C 2.989603 2.376333 1.423932 0.000000 5 C 1.395288 2.415215 3.689821 4.309578 0.000000 6 C 2.423991 2.795309 4.172608 4.999924 1.396741 7 C 2.794029 2.415922 3.657609 4.655425 2.413806 8 C 2.424060 1.397350 2.377559 3.467316 2.790899 9 H 3.398399 2.142057 2.576890 3.675940 3.876401 10 H 3.880952 3.398755 4.525616 5.551810 3.400945 11 H 3.407836 3.881677 5.258856 6.061096 2.158002 12 H 2.149433 3.398278 4.572488 5.031682 1.086999 13 H 1.086050 2.157120 2.679701 2.867151 2.159442 14 H 3.984617 3.267734 2.022837 1.092486 5.336948 15 H 3.315711 2.672623 2.088275 1.098413 4.452767 16 H 2.795340 2.722307 2.102071 1.097942 4.115195 6 7 8 9 10 6 C 0.000000 7 C 1.396555 0.000000 8 C 2.422022 1.395198 0.000000 9 H 3.414696 2.169931 1.085727 0.000000 10 H 2.157345 1.086934 2.150309 2.498723 0.000000 11 H 1.086368 2.158453 3.406774 4.316130 2.488780 12 H 2.157030 3.400624 3.877881 4.963336 4.301859 13 H 3.409598 3.879923 3.406787 4.289777 4.966818 14 H 5.998699 5.544124 4.256251 4.251760 6.379839 15 H 4.991650 4.588408 3.489334 3.641794 5.400682 16 H 5.070037 5.025431 4.017548 4.455319 6.020162 11 12 13 14 15 11 H 0.000000 12 H 2.487221 0.000000 13 H 4.306782 2.480607 0.000000 14 H 7.073624 6.058482 3.783939 0.000000 15 H 6.003502 5.197737 3.370310 1.788452 0.000000 16 H 6.085223 4.629747 2.296348 1.781543 1.786287 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8883821 1.5488953 1.2324894 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8542172707 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.75D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000022 0.005034 0.010728 Rot= 1.000000 0.000456 0.000741 -0.000046 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.767112092 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000409647 -0.000240805 0.000229716 2 6 0.000919126 -0.000612654 -0.000237015 3 8 -0.000953308 0.000418202 0.001557984 4 6 0.000433227 -0.000272883 -0.000934406 5 6 -0.000068903 0.000156886 0.000012361 6 6 -0.000046560 -0.000119268 -0.000014013 7 6 0.000188351 -0.000019370 -0.000157179 8 6 0.000025575 0.000539517 -0.000488125 9 1 0.000004045 -0.000032937 0.000012293 10 1 0.000017149 -0.000021271 0.000032073 11 1 0.000005067 -0.000005751 0.000007247 12 1 -0.000010811 -0.000008941 0.000017971 13 1 -0.000273697 -0.000036368 -0.000129364 14 1 -0.000037211 0.000019773 -0.000051585 15 1 -0.000033866 0.000043730 -0.000106798 16 1 0.000241464 0.000192139 0.000248839 ------------------------------------------------------------------- Cartesian Forces: Max 0.001557984 RMS 0.000384883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001394362 RMS 0.000344721 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 85 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00292 0.01796 0.01809 0.02030 0.02193 Eigenvalues --- 0.02304 0.02385 0.02537 0.02771 0.02855 Eigenvalues --- 0.09814 0.10110 0.11655 0.12473 0.13233 Eigenvalues --- 0.14455 0.15683 0.15962 0.18464 0.19215 Eigenvalues --- 0.20224 0.21068 0.21892 0.22332 0.25301 Eigenvalues --- 0.31641 0.33455 0.33657 0.34466 0.35173 Eigenvalues --- 0.35176 0.35270 0.35391 0.35473 0.37486 Eigenvalues --- 0.40007 0.42292 0.45572 0.47912 0.48522 Eigenvalues --- 0.496711000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.23744516D-05 EMin= 2.91859360D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02284708 RMS(Int)= 0.00047659 Iteration 2 RMS(Cart)= 0.00051481 RMS(Int)= 0.00002410 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00002410 Iteration 1 RMS(Cart)= 0.00000282 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64407 0.00039 0.00000 0.00049 0.00050 2.64457 R2 2.63671 0.00004 0.00000 0.00034 0.00034 2.63705 R3 2.05234 -0.00014 0.00000 -0.00030 -0.00030 2.05203 R4 2.60502 -0.00004 0.00000 -0.00164 -0.00164 2.60338 R5 2.64061 0.00007 0.00000 0.00088 0.00088 2.64149 R6 2.69084 -0.00004 0.00000 -0.00042 -0.00042 2.69042 R7 2.06450 -0.00004 0.00000 -0.00005 -0.00005 2.06445 R8 2.07570 -0.00009 0.00000 -0.00065 -0.00065 2.07505 R9 2.07481 -0.00026 0.00000 -0.00021 -0.00021 2.07459 R10 2.63946 -0.00022 0.00000 -0.00064 -0.00064 2.63881 R11 2.05413 0.00000 0.00000 0.00002 0.00002 2.05415 R12 2.63911 -0.00011 0.00000 0.00001 0.00001 2.63911 R13 2.05294 -0.00001 0.00000 -0.00004 -0.00004 2.05289 R14 2.63654 -0.00009 0.00000 -0.00068 -0.00068 2.63587 R15 2.05401 -0.00001 0.00000 0.00000 0.00000 2.05400 R16 2.05173 -0.00002 0.00000 -0.00004 -0.00004 2.05168 A1 2.08745 0.00008 0.00000 0.00029 0.00030 2.08775 A2 2.09302 0.00023 0.00000 0.00245 0.00244 2.09546 A3 2.10261 -0.00032 0.00000 -0.00269 -0.00270 2.09991 A4 2.12793 0.00139 0.00000 0.00611 0.00602 2.13395 A5 2.09754 -0.00037 0.00000 -0.00175 -0.00181 2.09573 A6 2.05691 -0.00103 0.00000 -0.00522 -0.00530 2.05161 A7 2.02404 0.00137 0.00000 0.00538 0.00538 2.02942 A8 1.85446 -0.00016 0.00000 -0.00128 -0.00128 1.85318 A9 1.93929 -0.00011 0.00000 0.00022 0.00022 1.93952 A10 1.95972 0.00036 0.00000 0.00141 0.00141 1.96113 A11 1.90998 0.00006 0.00000 0.00047 0.00047 1.91045 A12 1.89971 -0.00017 0.00000 -0.00198 -0.00198 1.89772 A13 1.89959 0.00001 0.00000 0.00103 0.00103 1.90062 A14 2.10306 0.00011 0.00000 0.00092 0.00092 2.10398 A15 2.08490 -0.00004 0.00000 -0.00077 -0.00077 2.08413 A16 2.09518 -0.00006 0.00000 -0.00016 -0.00016 2.09502 A17 2.08689 -0.00011 0.00000 -0.00095 -0.00096 2.08593 A18 2.09764 0.00006 0.00000 0.00043 0.00044 2.09807 A19 2.09866 0.00006 0.00000 0.00051 0.00052 2.09917 A20 2.10056 0.00014 0.00000 0.00027 0.00027 2.10083 A21 2.09606 -0.00005 0.00000 0.00011 0.00011 2.09617 A22 2.08655 -0.00009 0.00000 -0.00038 -0.00038 2.08617 A23 2.09082 0.00016 0.00000 0.00119 0.00120 2.09203 A24 2.07166 -0.00009 0.00000 -0.00122 -0.00123 2.07043 A25 2.12067 -0.00007 0.00000 0.00005 0.00004 2.12071 D1 -3.10217 0.00014 0.00000 0.01253 0.01259 -3.08958 D2 -0.00479 -0.00009 0.00000 -0.01107 -0.01106 -0.01585 D3 0.02358 0.00012 0.00000 0.01575 0.01581 0.03939 D4 3.12097 -0.00011 0.00000 -0.00785 -0.00785 3.11312 D5 0.00712 0.00003 0.00000 0.00504 0.00505 0.01218 D6 3.13823 0.00003 0.00000 0.00397 0.00397 -3.14098 D7 -3.11854 0.00005 0.00000 0.00175 0.00179 -3.11676 D8 0.01256 0.00005 0.00000 0.00069 0.00070 0.01327 D9 -1.00531 0.00097 0.00000 0.00000 0.00000 -1.00531 D10 2.17950 0.00118 0.00000 0.02300 0.02301 2.20252 D11 -0.00390 0.00008 0.00000 0.01058 0.01056 0.00666 D12 -3.13793 0.00005 0.00000 0.00800 0.00797 -3.12996 D13 3.09526 -0.00008 0.00000 -0.01180 -0.01172 3.08354 D14 -0.03878 -0.00011 0.00000 -0.01437 -0.01431 -0.05308 D15 -3.10266 0.00014 0.00000 0.04365 0.04365 -3.05901 D16 -1.02656 0.00005 0.00000 0.04357 0.04357 -0.98299 D17 1.10556 0.00024 0.00000 0.04608 0.04608 1.15164 D18 -0.00075 0.00004 0.00000 0.00146 0.00146 0.00071 D19 3.13763 0.00001 0.00000 -0.00035 -0.00036 3.13727 D20 -3.13180 0.00004 0.00000 0.00254 0.00255 -3.12925 D21 0.00658 0.00001 0.00000 0.00073 0.00074 0.00732 D22 -0.00803 -0.00005 0.00000 -0.00198 -0.00199 -0.01002 D23 3.13948 -0.00001 0.00000 -0.00241 -0.00241 3.13707 D24 3.13678 -0.00002 0.00000 -0.00016 -0.00017 3.13661 D25 0.00111 0.00002 0.00000 -0.00060 -0.00059 0.00052 D26 0.01035 -0.00001 0.00000 -0.00402 -0.00401 0.00634 D27 -3.13902 0.00002 0.00000 -0.00137 -0.00135 -3.14037 D28 -3.13713 -0.00004 0.00000 -0.00358 -0.00359 -3.14072 D29 -0.00332 -0.00002 0.00000 -0.00094 -0.00093 -0.00425 Item Value Threshold Converged? Maximum Force 0.001395 0.000450 NO RMS Force 0.000312 0.000300 NO Maximum Displacement 0.109083 0.001800 NO RMS Displacement 0.022855 0.001200 NO Predicted change in Energy=-4.154561D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.102050 -0.659724 0.039791 2 6 0 0.180394 0.396388 0.913460 3 8 0 1.467159 0.720533 1.283697 4 6 0 2.224692 -0.314196 1.902103 5 6 0 -1.420913 -0.900648 -0.347352 6 6 0 -2.456941 -0.088341 0.118201 7 6 0 -2.165724 0.973303 0.977550 8 6 0 -0.852092 1.215544 1.379135 9 1 0 -0.604966 2.034765 2.047385 10 1 0 -2.964244 1.614178 1.342334 11 1 0 -3.481191 -0.278419 -0.189899 12 1 0 -1.636538 -1.722232 -1.025653 13 1 0 0.703400 -1.279494 -0.342692 14 1 0 3.172450 0.139500 2.201083 15 1 0 1.710011 -0.704964 2.789885 16 1 0 2.432796 -1.146191 1.216754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399445 0.000000 3 O 2.432042 1.377647 0.000000 4 C 3.000220 2.379391 1.423708 0.000000 5 C 1.395466 2.415809 3.691817 4.323703 0.000000 6 C 2.424488 2.796951 4.172676 5.015077 1.396401 7 C 2.793729 2.416859 3.654512 4.667783 2.412840 8 C 2.423435 1.397818 2.373409 3.475658 2.789727 9 H 3.397592 2.141695 2.569850 3.680447 3.875201 10 H 3.880645 3.399366 4.520992 5.563903 3.400184 11 H 3.408335 3.883294 5.258856 6.077405 2.157940 12 H 2.149127 3.398522 4.575274 5.046129 1.087009 13 H 1.085889 2.158711 2.688602 2.878409 2.157835 14 H 4.004034 3.267471 2.021685 1.092462 5.354942 15 H 3.293726 2.659638 2.087970 1.098067 4.436579 16 H 2.836782 2.746790 2.102758 1.097828 4.166268 6 7 8 9 10 6 C 0.000000 7 C 1.396559 0.000000 8 C 2.421902 1.394840 0.000000 9 H 3.414549 2.169611 1.085704 0.000000 10 H 2.157412 1.086932 2.149755 2.498036 0.000000 11 H 1.086344 2.158750 3.406751 4.316125 2.489357 12 H 2.156633 3.399820 3.876711 4.962130 4.301372 13 H 3.408668 3.879433 3.407265 4.290525 4.966312 14 H 6.006692 5.539707 4.246223 4.229010 6.369547 15 H 4.988146 4.595917 3.498991 3.662860 5.415024 16 H 5.122049 5.069108 4.049030 4.476207 6.063287 11 12 13 14 15 11 H 0.000000 12 H 2.487132 0.000000 13 H 4.305380 2.477450 0.000000 14 H 7.082541 6.083110 3.818448 0.000000 15 H 6.000803 5.176152 3.340118 1.788445 0.000000 16 H 6.140598 4.681847 2.332478 1.780166 1.786572 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9067022 1.5442145 1.2283508 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7288592655 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.75D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.004355 -0.006452 0.003429 Rot= 1.000000 0.000713 -0.000015 0.000601 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.767150689 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069723 -0.000811726 0.001013247 2 6 0.000330424 0.001112957 -0.002065067 3 8 -0.000649912 0.000033767 0.002087944 4 6 0.000428003 -0.000306245 -0.001079074 5 6 -0.000044143 0.000010115 0.000009392 6 6 0.000007017 -0.000031741 -0.000026715 7 6 0.000015368 0.000009550 0.000021899 8 6 0.000000314 0.000008974 0.000013979 9 1 -0.000021145 0.000004091 -0.000002385 10 1 -0.000002894 0.000000356 -0.000000155 11 1 0.000000380 0.000002843 0.000002913 12 1 0.000006973 -0.000000141 -0.000002974 13 1 0.000038365 0.000001537 0.000030417 14 1 0.000009771 -0.000011343 0.000015230 15 1 0.000007294 -0.000011755 0.000017087 16 1 -0.000056093 -0.000011238 -0.000035739 ------------------------------------------------------------------- Cartesian Forces: Max 0.002087944 RMS 0.000531127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001742064 RMS 0.000272544 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 85 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.86D-05 DEPred=-4.15D-05 R= 9.29D-01 TightC=F SS= 1.41D+00 RLast= 8.83D-02 DXNew= 6.1328D-01 2.6483D-01 Trust test= 9.29D-01 RLast= 8.83D-02 DXMaxT set to 3.65D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00313 0.01789 0.01809 0.02025 0.02193 Eigenvalues --- 0.02296 0.02366 0.02529 0.02771 0.02852 Eigenvalues --- 0.09814 0.10115 0.11659 0.12545 0.13234 Eigenvalues --- 0.14455 0.15683 0.15963 0.18460 0.19245 Eigenvalues --- 0.20231 0.21219 0.21876 0.22379 0.25478 Eigenvalues --- 0.31689 0.33519 0.33655 0.34465 0.35174 Eigenvalues --- 0.35176 0.35270 0.35392 0.35490 0.37485 Eigenvalues --- 0.40015 0.42298 0.45611 0.47963 0.48538 Eigenvalues --- 0.496911000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.87187863D-07 EMin= 3.12615886D-03 Quartic linear search produced a step of -0.06439. Iteration 1 RMS(Cart)= 0.00294795 RMS(Int)= 0.00000970 Iteration 2 RMS(Cart)= 0.00000990 RMS(Int)= 0.00000155 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000155 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64457 -0.00004 -0.00003 0.00000 -0.00003 2.64454 R2 2.63705 0.00002 -0.00002 0.00002 0.00000 2.63705 R3 2.05203 0.00002 0.00002 0.00002 0.00004 2.05208 R4 2.60338 -0.00005 0.00011 -0.00014 -0.00004 2.60334 R5 2.64149 0.00001 -0.00006 0.00008 0.00002 2.64151 R6 2.69042 -0.00001 0.00003 -0.00005 -0.00002 2.69040 R7 2.06445 0.00001 0.00000 -0.00001 0.00000 2.06445 R8 2.07505 0.00002 0.00004 0.00005 0.00010 2.07514 R9 2.07459 0.00002 0.00001 -0.00003 -0.00002 2.07457 R10 2.63881 -0.00001 0.00004 -0.00008 -0.00004 2.63877 R11 2.05415 0.00000 0.00000 0.00000 0.00000 2.05415 R12 2.63911 0.00004 0.00000 0.00005 0.00005 2.63916 R13 2.05289 0.00000 0.00000 -0.00001 -0.00001 2.05288 R14 2.63587 0.00000 0.00004 -0.00003 0.00001 2.63588 R15 2.05400 0.00000 0.00000 0.00001 0.00001 2.05401 R16 2.05168 0.00000 0.00000 -0.00001 -0.00001 2.05167 A1 2.08775 -0.00001 -0.00002 0.00009 0.00007 2.08782 A2 2.09546 -0.00004 -0.00016 -0.00019 -0.00035 2.09511 A3 2.09991 0.00005 0.00017 0.00011 0.00028 2.10019 A4 2.13395 -0.00012 -0.00039 -0.00002 -0.00040 2.13355 A5 2.09573 0.00005 0.00012 -0.00008 0.00004 2.09577 A6 2.05161 0.00010 0.00034 0.00002 0.00036 2.05197 A7 2.02942 -0.00010 -0.00035 0.00020 -0.00015 2.02927 A8 1.85318 0.00005 0.00008 0.00022 0.00030 1.85348 A9 1.93952 0.00002 -0.00001 0.00001 0.00000 1.93952 A10 1.96113 -0.00009 -0.00009 -0.00022 -0.00031 1.96082 A11 1.91045 -0.00002 -0.00003 -0.00005 -0.00008 1.91037 A12 1.89772 0.00003 0.00013 0.00017 0.00030 1.89802 A13 1.90062 0.00000 -0.00007 -0.00012 -0.00019 1.90043 A14 2.10398 -0.00001 -0.00006 -0.00001 -0.00007 2.10391 A15 2.08413 0.00000 0.00005 -0.00007 -0.00002 2.08411 A16 2.09502 0.00001 0.00001 0.00007 0.00008 2.09510 A17 2.08593 0.00001 0.00006 -0.00006 0.00000 2.08593 A18 2.09807 0.00000 -0.00003 0.00007 0.00004 2.09812 A19 2.09917 -0.00001 -0.00003 -0.00001 -0.00004 2.09913 A20 2.10083 0.00001 -0.00002 0.00010 0.00009 2.10092 A21 2.09617 -0.00001 -0.00001 -0.00005 -0.00006 2.09611 A22 2.08617 0.00000 0.00002 -0.00005 -0.00002 2.08615 A23 2.09203 -0.00004 -0.00008 -0.00005 -0.00012 2.09190 A24 2.07043 0.00004 0.00008 0.00020 0.00028 2.07071 A25 2.12071 0.00000 0.00000 -0.00015 -0.00015 2.12056 D1 -3.08958 -0.00030 -0.00081 0.00093 0.00012 -3.08946 D2 -0.01585 0.00026 0.00071 -0.00046 0.00025 -0.01560 D3 0.03939 -0.00032 -0.00102 0.00120 0.00017 0.03956 D4 3.11312 0.00023 0.00051 -0.00020 0.00031 3.11342 D5 0.01218 -0.00010 -0.00033 0.00016 -0.00016 0.01201 D6 -3.14098 -0.00007 -0.00026 0.00001 -0.00024 -3.14123 D7 -3.11676 -0.00008 -0.00012 -0.00010 -0.00022 -3.11697 D8 0.01327 -0.00004 -0.00005 -0.00025 -0.00029 0.01297 D9 -1.00531 0.00174 0.00000 0.00000 0.00000 -1.00531 D10 2.20252 0.00120 -0.00148 0.00137 -0.00012 2.20240 D11 0.00666 -0.00025 -0.00068 0.00055 -0.00013 0.00653 D12 -3.12996 -0.00021 -0.00051 0.00035 -0.00016 -3.13012 D13 3.08354 0.00027 0.00075 -0.00078 -0.00003 3.08351 D14 -0.05308 0.00030 0.00092 -0.00098 -0.00006 -0.05314 D15 -3.05901 -0.00002 -0.00281 -0.00427 -0.00708 -3.06609 D16 -0.98299 0.00000 -0.00281 -0.00419 -0.00699 -0.98999 D17 1.15164 -0.00005 -0.00297 -0.00449 -0.00746 1.14418 D18 0.00071 -0.00005 -0.00009 0.00005 -0.00004 0.00067 D19 3.13727 0.00002 0.00002 -0.00002 0.00000 3.13727 D20 -3.12925 -0.00009 -0.00016 0.00020 0.00004 -3.12921 D21 0.00732 -0.00002 -0.00005 0.00013 0.00008 0.00740 D22 -0.01002 0.00006 0.00013 0.00004 0.00016 -0.00986 D23 3.13707 0.00008 0.00016 -0.00007 0.00009 3.13716 D24 3.13661 -0.00001 0.00001 0.00011 0.00012 3.13673 D25 0.00052 0.00001 0.00004 0.00000 0.00004 0.00056 D26 0.00634 0.00010 0.00026 -0.00034 -0.00008 0.00626 D27 -3.14037 0.00006 0.00009 -0.00013 -0.00005 -3.14042 D28 -3.14072 0.00007 0.00023 -0.00023 0.00000 -3.14072 D29 -0.00425 0.00003 0.00006 -0.00003 0.00003 -0.00422 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.013131 0.001800 NO RMS Displacement 0.002948 0.001200 NO Predicted change in Energy=-3.883370D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101577 -0.659099 0.039795 2 6 0 0.180303 0.396795 0.913886 3 8 0 1.467044 0.720802 1.284253 4 6 0 2.224399 -0.314277 1.902270 5 6 0 -1.420219 -0.900285 -0.347940 6 6 0 -2.456611 -0.088502 0.117649 7 6 0 -2.165972 0.972809 0.977648 8 6 0 -0.852551 1.215413 1.379724 9 1 0 -0.606123 2.034458 2.048439 10 1 0 -2.964849 1.613206 1.342503 11 1 0 -3.480717 -0.278689 -0.190846 12 1 0 -1.635291 -1.721588 -1.026759 13 1 0 0.704415 -1.278398 -0.342369 14 1 0 3.175210 0.137080 2.195025 15 1 0 1.712936 -0.700495 2.793956 16 1 0 2.425847 -1.149227 1.218545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399430 0.000000 3 O 2.431743 1.377627 0.000000 4 C 2.999646 2.379255 1.423699 0.000000 5 C 1.395466 2.415842 3.691648 4.323203 0.000000 6 C 2.424423 2.796931 4.172650 5.014748 1.396379 7 C 2.793639 2.416788 3.654630 4.667641 2.412843 8 C 2.423461 1.397829 2.373662 3.475719 2.789847 9 H 3.397715 2.141872 2.570543 3.681002 3.875320 10 H 3.880560 3.399316 4.521223 5.563886 3.400165 11 H 3.408298 3.883269 5.258825 6.077068 2.157943 12 H 2.149116 3.398534 4.574989 5.045487 1.087009 13 H 1.085911 2.158505 2.687807 2.877201 2.158024 14 H 4.002031 3.267758 2.021897 1.092461 5.353575 15 H 3.298420 2.662268 2.088002 1.098119 4.441631 16 H 2.831528 2.743259 2.102529 1.097817 4.160297 6 7 8 9 10 6 C 0.000000 7 C 1.396585 0.000000 8 C 2.421991 1.394847 0.000000 9 H 3.414560 2.169522 1.085699 0.000000 10 H 2.157403 1.086937 2.149751 2.497877 0.000000 11 H 1.086339 2.158745 3.406801 4.316056 2.489287 12 H 2.156665 3.399859 3.876831 4.962248 4.301393 13 H 3.408747 3.879368 3.407175 4.290511 4.966253 14 H 6.006979 5.541541 4.248573 4.233203 6.372289 15 H 4.992222 4.598353 3.500354 3.662485 5.416789 16 H 5.116201 5.064176 4.045416 4.474083 6.058548 11 12 13 14 15 11 H 0.000000 12 H 2.487228 0.000000 13 H 4.305544 2.477707 0.000000 14 H 7.082840 6.080745 3.814024 0.000000 15 H 6.005081 5.181806 3.344791 1.788434 0.000000 16 H 6.134470 4.675664 2.327331 1.780349 1.786484 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9064823 1.5443546 1.2284384 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7343920296 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.75D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000280 0.000650 0.000147 Rot= 1.000000 -0.000137 0.000065 -0.000068 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.767151037 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079092 -0.000803304 0.001002538 2 6 0.000308148 0.001088076 -0.002033104 3 8 -0.000609641 0.000069954 0.002097814 4 6 0.000389436 -0.000342540 -0.001070168 5 6 -0.000005351 -0.000002057 -0.000001498 6 6 0.000001183 -0.000003649 -0.000000745 7 6 -0.000000879 0.000001859 0.000002883 8 6 0.000002517 -0.000007225 0.000004778 9 1 0.000000048 0.000002131 -0.000002878 10 1 0.000000173 0.000000051 -0.000000866 11 1 -0.000001490 -0.000000289 0.000001440 12 1 -0.000000031 -0.000001911 0.000001722 13 1 -0.000002938 -0.000001049 -0.000000728 14 1 -0.000004054 0.000003264 -0.000000220 15 1 0.000000876 -0.000001913 0.000001194 16 1 0.000001096 -0.000001398 -0.000002164 ------------------------------------------------------------------- Cartesian Forces: Max 0.002097814 RMS 0.000525612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001698592 RMS 0.000264128 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 85 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.48D-07 DEPred=-3.88D-07 R= 8.97D-01 Trust test= 8.97D-01 RLast= 1.25D-02 DXMaxT set to 3.65D-01 ITU= 0 1 0 Eigenvalues --- 0.00357 0.01795 0.01809 0.02026 0.02193 Eigenvalues --- 0.02298 0.02364 0.02529 0.02772 0.02852 Eigenvalues --- 0.09812 0.10105 0.11653 0.12559 0.13226 Eigenvalues --- 0.14453 0.15686 0.15963 0.18409 0.19241 Eigenvalues --- 0.20224 0.21066 0.21913 0.22311 0.25337 Eigenvalues --- 0.31672 0.33381 0.33655 0.34471 0.35173 Eigenvalues --- 0.35176 0.35271 0.35389 0.35483 0.37487 Eigenvalues --- 0.39966 0.42302 0.45553 0.47913 0.48471 Eigenvalues --- 0.497081000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.55749046D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91758 0.08242 Iteration 1 RMS(Cart)= 0.00034594 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64454 -0.00001 0.00000 0.00000 0.00000 2.64454 R2 2.63705 0.00000 0.00000 0.00001 0.00001 2.63706 R3 2.05208 0.00000 0.00000 0.00000 0.00000 2.05207 R4 2.60334 0.00000 0.00000 0.00001 0.00001 2.60335 R5 2.64151 -0.00001 0.00000 -0.00001 -0.00001 2.64151 R6 2.69040 -0.00001 0.00000 -0.00001 -0.00001 2.69039 R7 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R8 2.07514 0.00000 -0.00001 0.00001 0.00000 2.07514 R9 2.07457 0.00000 0.00000 0.00001 0.00001 2.07459 R10 2.63877 0.00001 0.00000 0.00000 0.00000 2.63877 R11 2.05415 0.00000 0.00000 0.00000 0.00000 2.05415 R12 2.63916 0.00001 0.00000 0.00001 0.00001 2.63917 R13 2.05288 0.00000 0.00000 0.00000 0.00000 2.05289 R14 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R15 2.05401 0.00000 0.00000 0.00000 0.00000 2.05401 R16 2.05167 0.00000 0.00000 0.00000 0.00000 2.05167 A1 2.08782 -0.00001 -0.00001 0.00001 0.00000 2.08782 A2 2.09511 0.00001 0.00003 -0.00001 0.00002 2.09512 A3 2.10019 0.00001 -0.00002 0.00001 -0.00002 2.10018 A4 2.13355 0.00000 0.00003 -0.00004 0.00000 2.13354 A5 2.09577 0.00003 0.00000 0.00001 0.00000 2.09578 A6 2.05197 0.00000 -0.00003 0.00004 0.00001 2.05198 A7 2.02927 -0.00001 0.00001 -0.00008 -0.00006 2.02920 A8 1.85348 -0.00001 -0.00002 0.00000 -0.00002 1.85346 A9 1.93952 0.00000 0.00000 0.00003 0.00003 1.93955 A10 1.96082 0.00000 0.00003 -0.00004 -0.00001 1.96081 A11 1.91037 0.00000 0.00001 -0.00001 -0.00001 1.91036 A12 1.89802 0.00000 -0.00002 0.00003 0.00001 1.89803 A13 1.90043 0.00000 0.00002 -0.00001 0.00000 1.90043 A14 2.10391 0.00000 0.00001 -0.00001 0.00000 2.10391 A15 2.08411 0.00000 0.00000 0.00000 0.00000 2.08411 A16 2.09510 0.00000 -0.00001 0.00001 0.00000 2.09511 A17 2.08593 0.00001 0.00000 0.00000 0.00000 2.08593 A18 2.09812 0.00000 0.00000 0.00001 0.00000 2.09812 A19 2.09913 0.00000 0.00000 -0.00001 -0.00001 2.09913 A20 2.10092 0.00000 -0.00001 0.00000 0.00000 2.10091 A21 2.09611 0.00000 0.00001 -0.00001 0.00000 2.09611 A22 2.08615 0.00000 0.00000 0.00000 0.00000 2.08615 A23 2.09190 -0.00001 0.00001 -0.00001 0.00000 2.09191 A24 2.07071 0.00001 -0.00002 0.00002 -0.00001 2.07071 A25 2.12056 0.00001 0.00001 -0.00001 0.00000 2.12056 D1 -3.08946 -0.00029 -0.00001 -0.00011 -0.00012 -3.08958 D2 -0.01560 0.00025 -0.00002 0.00005 0.00003 -0.01557 D3 0.03956 -0.00032 -0.00001 -0.00009 -0.00010 0.03946 D4 3.11342 0.00022 -0.00003 0.00007 0.00005 3.11347 D5 0.01201 -0.00010 0.00001 -0.00002 -0.00001 0.01201 D6 -3.14123 -0.00007 0.00002 0.00000 0.00002 -3.14121 D7 -3.11697 -0.00007 0.00002 -0.00004 -0.00002 -3.11700 D8 0.01297 -0.00003 0.00002 -0.00002 0.00000 0.01298 D9 -1.00531 0.00170 0.00000 0.00000 0.00000 -1.00531 D10 2.20240 0.00117 0.00001 -0.00016 -0.00015 2.20225 D11 0.00653 -0.00025 0.00001 -0.00006 -0.00005 0.00648 D12 -3.13012 -0.00021 0.00001 0.00001 0.00002 -3.13010 D13 3.08351 0.00027 0.00000 0.00009 0.00010 3.08360 D14 -0.05314 0.00030 0.00001 0.00016 0.00016 -0.05298 D15 -3.06609 0.00000 0.00058 0.00029 0.00087 -3.06522 D16 -0.98999 0.00000 0.00058 0.00029 0.00086 -0.98912 D17 1.14418 0.00000 0.00061 0.00027 0.00088 1.14506 D18 0.00067 -0.00005 0.00000 -0.00001 0.00000 0.00066 D19 3.13727 0.00002 0.00000 0.00000 0.00000 3.13727 D20 -3.12921 -0.00008 0.00000 -0.00003 -0.00003 -3.12924 D21 0.00740 -0.00002 -0.00001 -0.00002 -0.00003 0.00737 D22 -0.00986 0.00005 -0.00001 0.00000 -0.00001 -0.00987 D23 3.13716 0.00008 -0.00001 -0.00001 -0.00002 3.13714 D24 3.13673 -0.00002 -0.00001 0.00000 -0.00001 3.13672 D25 0.00056 0.00001 0.00000 -0.00001 -0.00002 0.00054 D26 0.00626 0.00010 0.00001 0.00003 0.00004 0.00630 D27 -3.14042 0.00006 0.00000 -0.00004 -0.00003 -3.14045 D28 -3.14072 0.00007 0.00000 0.00004 0.00004 -3.14068 D29 -0.00422 0.00003 0.00000 -0.00002 -0.00003 -0.00424 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001419 0.001800 YES RMS Displacement 0.000346 0.001200 YES Predicted change in Energy=-6.601730D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3994 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3955 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0859 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3776 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3978 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4237 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0925 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0981 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0978 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3964 -DE/DX = 0.0 ! ! R11 R(5,12) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3966 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0863 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3948 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0857 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.6231 -DE/DX = 0.0 ! ! A2 A(2,1,13) 120.0409 -DE/DX = 0.0 ! ! A3 A(5,1,13) 120.3321 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.2432 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.079 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.5692 -DE/DX = 0.0 ! ! A7 A(2,3,4) 116.2685 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.1967 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.1263 -DE/DX = 0.0 ! ! A10 A(3,4,16) 112.3467 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.4559 -DE/DX = 0.0 ! ! A12 A(14,4,16) 108.7488 -DE/DX = 0.0 ! ! A13 A(15,4,16) 108.8867 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.5453 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.4108 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0406 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.5148 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.2132 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.2714 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.3737 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0982 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.5274 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.8573 -DE/DX = 0.0 ! ! A24 A(2,8,9) 118.6431 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.499 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -177.013 -DE/DX = -0.0003 ! ! D2 D(5,1,2,8) -0.8937 -DE/DX = 0.0002 ! ! D3 D(13,1,2,3) 2.2669 -DE/DX = -0.0003 ! ! D4 D(13,1,2,8) 178.3861 -DE/DX = 0.0002 ! ! D5 D(2,1,5,6) 0.6883 -DE/DX = -0.0001 ! ! D6 D(2,1,5,12) -179.9789 -DE/DX = -0.0001 ! ! D7 D(13,1,5,6) -178.5894 -DE/DX = -0.0001 ! ! D8 D(13,1,5,12) 0.7434 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -57.6 -DE/DX = 0.0017 ! ! D10 D(8,2,3,4) 126.1882 -DE/DX = 0.0012 ! ! D11 D(1,2,8,7) 0.3743 -DE/DX = -0.0002 ! ! D12 D(1,2,8,9) -179.3424 -DE/DX = -0.0002 ! ! D13 D(3,2,8,7) 176.6718 -DE/DX = 0.0003 ! ! D14 D(3,2,8,9) -3.0449 -DE/DX = 0.0003 ! ! D15 D(2,3,4,14) -175.6739 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -56.7221 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 65.5567 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) 0.0382 -DE/DX = 0.0 ! ! D19 D(1,5,6,11) 179.7524 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) -179.2904 -DE/DX = -0.0001 ! ! D21 D(12,5,6,11) 0.4239 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.5647 -DE/DX = 0.0001 ! ! D23 D(5,6,7,10) 179.7461 -DE/DX = 0.0001 ! ! D24 D(11,6,7,8) 179.7213 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.032 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) 0.3589 -DE/DX = 0.0001 ! ! D27 D(6,7,8,9) -179.9327 -DE/DX = 0.0001 ! ! D28 D(10,7,8,2) -179.9501 -DE/DX = 0.0001 ! ! D29 D(10,7,8,9) -0.2416 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01544616 RMS(Int)= 0.00480608 Iteration 2 RMS(Cart)= 0.00019757 RMS(Int)= 0.00480383 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00480383 Iteration 1 RMS(Cart)= 0.00630057 RMS(Int)= 0.00196594 Iteration 2 RMS(Cart)= 0.00257611 RMS(Int)= 0.00219060 Iteration 3 RMS(Cart)= 0.00105385 RMS(Int)= 0.00239168 Iteration 4 RMS(Cart)= 0.00043122 RMS(Int)= 0.00248748 Iteration 5 RMS(Cart)= 0.00017647 RMS(Int)= 0.00252864 Iteration 6 RMS(Cart)= 0.00007222 RMS(Int)= 0.00254579 Iteration 7 RMS(Cart)= 0.00002955 RMS(Int)= 0.00255286 Iteration 8 RMS(Cart)= 0.00001210 RMS(Int)= 0.00255576 Iteration 9 RMS(Cart)= 0.00000495 RMS(Int)= 0.00255695 Iteration 10 RMS(Cart)= 0.00000203 RMS(Int)= 0.00255743 Iteration 11 RMS(Cart)= 0.00000083 RMS(Int)= 0.00255763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.098154 -0.658465 0.062481 2 6 0 0.176428 0.409069 0.924500 3 8 0 1.459017 0.729841 1.311752 4 6 0 2.225387 -0.323218 1.886907 5 6 0 -1.413616 -0.903876 -0.333334 6 6 0 -2.453881 -0.087573 0.115776 7 6 0 -2.170771 0.981296 0.969098 8 6 0 -0.860667 1.228391 1.379213 9 1 0 -0.620039 2.051973 2.044462 10 1 0 -2.973108 1.623416 1.323185 11 1 0 -3.475516 -0.281509 -0.198535 12 1 0 -1.623268 -1.732792 -1.004561 13 1 0 0.710861 -1.282744 -0.304926 14 1 0 3.170591 0.124883 2.202024 15 1 0 1.715483 -0.752983 2.759442 16 1 0 2.437495 -1.125709 1.168297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399322 0.000000 3 O 2.431636 1.377640 0.000000 4 C 2.973174 2.379224 1.423749 0.000000 5 C 1.395470 2.415411 3.691525 4.302206 0.000000 6 C 2.424502 2.796286 4.172445 5.008791 1.396496 7 C 2.794013 2.416355 3.654586 4.676573 2.413190 8 C 2.423929 1.397718 2.373612 3.491271 2.790185 9 H 3.398101 2.141917 2.570481 3.709826 3.875658 10 H 3.880942 3.398994 4.521320 5.579562 3.400482 11 H 3.408343 3.882628 5.258651 6.070511 2.157996 12 H 2.149122 3.398197 4.574969 5.015937 1.087014 13 H 1.085918 2.158550 2.687727 2.831715 2.158183 14 H 3.984466 3.267697 2.021891 1.092476 5.338664 15 H 3.251433 2.661968 2.088145 1.098189 4.402192 16 H 2.805470 2.743612 2.102633 1.097899 4.139464 6 7 8 9 10 6 C 0.000000 7 C 1.396708 0.000000 8 C 2.422058 1.394856 0.000000 9 H 3.414743 2.169684 1.085701 0.000000 10 H 2.157526 1.086941 2.149788 2.498166 0.000000 11 H 1.086343 2.158797 3.406834 4.316240 2.489334 12 H 2.156807 3.400200 3.877182 4.962606 4.301697 13 H 3.408961 3.879796 3.407612 4.290834 4.966703 14 H 6.002687 5.548306 4.259787 4.255277 6.384590 15 H 4.981500 4.616928 3.530924 3.719360 5.449127 16 H 5.109901 5.071022 4.057603 4.495981 6.070939 11 12 13 14 15 11 H 0.000000 12 H 2.487313 0.000000 13 H 4.305758 2.477941 0.000000 14 H 7.078035 6.059226 3.783712 0.000000 15 H 5.993195 5.125914 3.268067 1.788492 0.000000 16 H 6.127365 4.645390 2.275150 1.780450 1.786609 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9057170 1.5487086 1.2281416 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8302634104 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.75D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000045 0.004336 0.010848 Rot= 1.000000 0.000456 0.000756 0.000004 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.767317886 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000393110 -0.000447611 0.000498389 2 6 0.001052915 -0.000293334 -0.000755764 3 8 -0.001122506 0.000272953 0.002065239 4 6 0.000526260 -0.000229819 -0.001198066 5 6 -0.000114702 0.000182207 0.000009852 6 6 -0.000035144 -0.000144084 -0.000032690 7 6 0.000214708 -0.000018492 -0.000126315 8 6 -0.000009539 0.000536561 -0.000491271 9 1 -0.000000953 -0.000023630 0.000008346 10 1 0.000016897 -0.000021144 0.000031957 11 1 0.000005030 -0.000005120 0.000007014 12 1 -0.000008669 -0.000010135 0.000019844 13 1 -0.000279476 -0.000032464 -0.000097690 14 1 -0.000040364 0.000026540 -0.000051388 15 1 -0.000027599 0.000030841 -0.000096225 16 1 0.000216253 0.000176732 0.000208771 ------------------------------------------------------------------- Cartesian Forces: Max 0.002065239 RMS 0.000470473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001512057 RMS 0.000376839 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 86 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00357 0.01795 0.01809 0.02026 0.02193 Eigenvalues --- 0.02298 0.02364 0.02529 0.02772 0.02852 Eigenvalues --- 0.09811 0.10105 0.11652 0.12559 0.13224 Eigenvalues --- 0.14453 0.15686 0.15963 0.18407 0.19242 Eigenvalues --- 0.20219 0.21067 0.21915 0.22311 0.25349 Eigenvalues --- 0.31672 0.33381 0.33655 0.34470 0.35173 Eigenvalues --- 0.35176 0.35271 0.35388 0.35483 0.37487 Eigenvalues --- 0.39964 0.42304 0.45551 0.47914 0.48472 Eigenvalues --- 0.497081000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.88323373D-05 EMin= 3.56926478D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01999296 RMS(Int)= 0.00033394 Iteration 2 RMS(Cart)= 0.00037275 RMS(Int)= 0.00002408 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00002408 Iteration 1 RMS(Cart)= 0.00000270 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64433 0.00036 0.00000 0.00042 0.00043 2.64476 R2 2.63706 0.00007 0.00000 0.00033 0.00033 2.63738 R3 2.05209 -0.00016 0.00000 -0.00031 -0.00031 2.05178 R4 2.60336 -0.00009 0.00000 -0.00184 -0.00184 2.60152 R5 2.64131 0.00009 0.00000 0.00101 0.00102 2.64232 R6 2.69049 -0.00009 0.00000 -0.00050 -0.00050 2.68999 R7 2.06448 -0.00004 0.00000 -0.00003 -0.00003 2.06445 R8 2.07528 -0.00007 0.00000 -0.00057 -0.00057 2.07471 R9 2.07473 -0.00022 0.00000 -0.00018 -0.00018 2.07455 R10 2.63900 -0.00024 0.00000 -0.00072 -0.00073 2.63827 R11 2.05416 0.00000 0.00000 0.00001 0.00001 2.05417 R12 2.63939 -0.00010 0.00000 0.00005 0.00004 2.63944 R13 2.05289 -0.00001 0.00000 -0.00007 -0.00007 2.05282 R14 2.63590 -0.00011 0.00000 -0.00074 -0.00074 2.63516 R15 2.05402 -0.00001 0.00000 0.00001 0.00001 2.05403 R16 2.05168 -0.00001 0.00000 -0.00004 -0.00004 2.05164 A1 2.08733 0.00008 0.00000 0.00031 0.00032 2.08765 A2 2.09533 0.00022 0.00000 0.00204 0.00204 2.09737 A3 2.10044 -0.00030 0.00000 -0.00231 -0.00232 2.09812 A4 2.13351 0.00135 0.00000 0.00568 0.00558 2.13909 A5 2.09672 -0.00037 0.00000 -0.00171 -0.00177 2.09495 A6 2.05202 -0.00099 0.00000 -0.00492 -0.00500 2.04701 A7 2.02915 0.00135 0.00000 0.00564 0.00564 2.03479 A8 1.85340 -0.00016 0.00000 -0.00095 -0.00095 1.85245 A9 1.93958 -0.00007 0.00000 0.00029 0.00029 1.93988 A10 1.96082 0.00029 0.00000 0.00090 0.00090 1.96172 A11 1.91035 0.00006 0.00000 0.00051 0.00051 1.91086 A12 1.89806 -0.00015 0.00000 -0.00182 -0.00182 1.89624 A13 1.90043 0.00002 0.00000 0.00096 0.00096 1.90139 A14 2.10387 0.00011 0.00000 0.00091 0.00091 2.10478 A15 2.08411 -0.00005 0.00000 -0.00081 -0.00081 2.08330 A16 2.09516 -0.00006 0.00000 -0.00011 -0.00011 2.09505 A17 2.08613 -0.00011 0.00000 -0.00096 -0.00097 2.08516 A18 2.09803 0.00006 0.00000 0.00045 0.00045 2.09848 A19 2.09903 0.00006 0.00000 0.00051 0.00051 2.09955 A20 2.10085 0.00014 0.00000 0.00036 0.00036 2.10121 A21 2.09613 -0.00005 0.00000 0.00005 0.00005 2.09617 A22 2.08619 -0.00009 0.00000 -0.00041 -0.00040 2.08579 A23 2.09141 0.00015 0.00000 0.00106 0.00107 2.09249 A24 2.07094 -0.00008 0.00000 -0.00098 -0.00099 2.06995 A25 2.12081 -0.00007 0.00000 -0.00007 -0.00008 2.12074 D1 -3.10025 0.00007 0.00000 0.01341 0.01347 -3.08678 D2 -0.00647 -0.00002 0.00000 -0.01079 -0.01078 -0.01726 D3 0.02766 0.00004 0.00000 0.01690 0.01695 0.04461 D4 3.12143 -0.00004 0.00000 -0.00730 -0.00730 3.11413 D5 0.00833 0.00000 0.00000 0.00475 0.00476 0.01309 D6 3.13956 0.00001 0.00000 0.00364 0.00364 -3.13999 D7 -3.11954 0.00002 0.00000 0.00121 0.00125 -3.11829 D8 0.01169 0.00003 0.00000 0.00010 0.00012 0.01181 D9 -0.94248 0.00145 0.00000 0.00000 0.00000 -0.94248 D10 2.24577 0.00151 0.00000 0.02353 0.02355 2.26932 D11 -0.00255 0.00001 0.00000 0.01066 0.01065 0.00810 D12 -3.13783 0.00000 0.00000 0.00776 0.00774 -3.13009 D13 3.09341 0.00000 0.00000 -0.01214 -0.01207 3.08135 D14 -0.04186 -0.00002 0.00000 -0.01504 -0.01498 -0.05684 D15 -3.06521 0.00013 0.00000 0.03496 0.03496 -3.03026 D16 -0.98915 0.00007 0.00000 0.03516 0.03516 -0.95399 D17 1.14506 0.00025 0.00000 0.03726 0.03726 1.18233 D18 -0.00113 0.00003 0.00000 0.00142 0.00141 0.00028 D19 3.13789 0.00001 0.00000 -0.00029 -0.00030 3.13759 D20 -3.13229 0.00001 0.00000 0.00254 0.00255 -3.12974 D21 0.00673 0.00000 0.00000 0.00083 0.00084 0.00757 D22 -0.00801 -0.00003 0.00000 -0.00157 -0.00158 -0.00958 D23 3.14011 0.00001 0.00000 -0.00216 -0.00216 3.13795 D24 3.13616 -0.00002 0.00000 0.00014 0.00014 3.13629 D25 0.00109 0.00002 0.00000 -0.00045 -0.00045 0.00064 D26 0.00984 0.00001 0.00000 -0.00445 -0.00444 0.00540 D27 -3.13825 0.00003 0.00000 -0.00147 -0.00145 -3.13970 D28 -3.13824 -0.00003 0.00000 -0.00386 -0.00386 3.14109 D29 -0.00315 -0.00001 0.00000 -0.00088 -0.00087 -0.00401 Item Value Threshold Converged? Maximum Force 0.001352 0.000450 NO RMS Force 0.000305 0.000300 NO Maximum Displacement 0.092062 0.001800 NO RMS Displacement 0.019988 0.001200 NO Predicted change in Energy=-3.968111D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105931 -0.667806 0.069441 2 6 0 0.172135 0.395967 0.935352 3 8 0 1.453097 0.724321 1.318140 4 6 0 2.236121 -0.320514 1.885143 5 6 0 -1.421745 -0.905784 -0.330336 6 6 0 -2.458971 -0.083301 0.113293 7 6 0 -2.171754 0.986190 0.964497 8 6 0 -0.862025 1.226036 1.378770 9 1 0 -0.618535 2.050863 2.041396 10 1 0 -2.970922 1.635083 1.313382 11 1 0 -3.480523 -0.271669 -0.204529 12 1 0 -1.633311 -1.734038 -1.001792 13 1 0 0.698784 -1.298177 -0.296515 14 1 0 3.162210 0.146230 2.228632 15 1 0 1.721399 -0.783443 2.737268 16 1 0 2.486212 -1.099957 1.153639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399549 0.000000 3 O 2.434715 1.376665 0.000000 4 C 2.983722 2.382328 1.423482 0.000000 5 C 1.395643 2.415984 3.693160 4.316350 0.000000 6 C 2.424946 2.797892 4.172312 5.023904 1.396110 7 C 2.793645 2.417236 3.651463 4.688756 2.412193 8 C 2.423357 1.398257 2.369639 3.499535 2.789084 9 H 3.397430 2.141769 2.564074 3.714419 3.874535 10 H 3.880574 3.399577 4.516797 5.591473 3.399671 11 H 3.408791 3.884196 5.258434 6.086801 2.157892 12 H 2.148785 3.398394 4.577284 5.030402 1.087022 13 H 1.085753 2.159857 2.695663 2.842334 2.156794 14 H 4.000688 3.267336 2.020953 1.092462 5.354222 15 H 3.235708 2.652947 2.087885 1.097888 4.393690 16 H 2.842788 2.764126 2.102945 1.097805 4.184735 6 7 8 9 10 6 C 0.000000 7 C 1.396730 0.000000 8 C 2.421989 1.394466 0.000000 9 H 3.414593 2.169269 1.085680 0.000000 10 H 2.157580 1.086946 2.149195 2.497319 0.000000 11 H 1.086307 2.159099 3.406829 4.316169 2.489869 12 H 2.156400 3.399390 3.876079 4.961475 4.301187 13 H 3.408120 3.879236 3.407985 4.291530 4.966138 14 H 6.010409 5.545695 4.252378 4.237537 6.377278 15 H 4.985071 4.629358 3.543671 3.740698 5.467595 16 H 5.154681 5.107292 4.083090 4.511678 6.106249 11 12 13 14 15 11 H 0.000000 12 H 2.487236 0.000000 13 H 4.304508 2.475087 0.000000 14 H 7.086664 6.080136 3.811973 0.000000 15 H 5.998006 5.112560 3.242612 1.788558 0.000000 16 H 6.175160 4.692377 2.310224 1.779204 1.786898 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9243679 1.5440870 1.2240927 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7118928704 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.75D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.004170 -0.005955 0.003704 Rot= 1.000000 0.000543 0.000069 0.000521 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.767354870 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000077396 -0.001007776 0.001299466 2 6 0.000440862 0.001485227 -0.002620136 3 8 -0.000765744 -0.000071314 0.002656637 4 6 0.000492470 -0.000303742 -0.001362820 5 6 -0.000058041 -0.000008032 -0.000009605 6 6 0.000010976 -0.000038375 -0.000022598 7 6 0.000007973 0.000023541 0.000035946 8 6 -0.000011124 -0.000042571 0.000036576 9 1 -0.000007283 0.000014719 -0.000017774 10 1 0.000001456 0.000002567 -0.000006541 11 1 -0.000006532 0.000002398 0.000001157 12 1 0.000001919 -0.000007062 0.000003427 13 1 0.000035392 -0.000006905 0.000019079 14 1 -0.000014066 -0.000000925 0.000029100 15 1 0.000010571 -0.000032360 0.000014664 16 1 -0.000061433 -0.000009389 -0.000056576 ------------------------------------------------------------------- Cartesian Forces: Max 0.002656637 RMS 0.000674530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002190758 RMS 0.000343033 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 86 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.70D-05 DEPred=-3.97D-05 R= 9.32D-01 TightC=F SS= 1.41D+00 RLast= 7.61D-02 DXNew= 6.1328D-01 2.2834D-01 Trust test= 9.32D-01 RLast= 7.61D-02 DXMaxT set to 3.65D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00352 0.01796 0.01812 0.02034 0.02190 Eigenvalues --- 0.02308 0.02382 0.02542 0.02771 0.02857 Eigenvalues --- 0.09815 0.10115 0.11655 0.12601 0.13225 Eigenvalues --- 0.14455 0.15686 0.15964 0.18391 0.19269 Eigenvalues --- 0.20262 0.21336 0.21919 0.22415 0.25777 Eigenvalues --- 0.31712 0.33478 0.33657 0.34470 0.35174 Eigenvalues --- 0.35177 0.35271 0.35391 0.35514 0.37494 Eigenvalues --- 0.39975 0.42303 0.45648 0.47996 0.48500 Eigenvalues --- 0.497381000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.01546503D-07 EMin= 3.51853785D-03 Quartic linear search produced a step of -0.05423. Iteration 1 RMS(Cart)= 0.00107047 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000124 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64476 -0.00003 -0.00002 0.00004 0.00002 2.64478 R2 2.63738 0.00004 -0.00002 0.00008 0.00006 2.63744 R3 2.05178 0.00002 0.00002 0.00004 0.00005 2.05183 R4 2.60152 -0.00006 0.00010 -0.00013 -0.00003 2.60149 R5 2.64232 -0.00001 -0.00006 0.00002 -0.00003 2.64229 R6 2.68999 -0.00005 0.00003 -0.00005 -0.00002 2.68997 R7 2.06445 0.00000 0.00000 -0.00001 -0.00001 2.06444 R8 2.07471 0.00002 0.00003 0.00002 0.00005 2.07476 R9 2.07455 0.00003 0.00001 0.00005 0.00006 2.07461 R10 2.63827 0.00000 0.00004 -0.00005 -0.00001 2.63826 R11 2.05417 0.00000 0.00000 0.00001 0.00001 2.05418 R12 2.63944 0.00006 0.00000 0.00008 0.00008 2.63952 R13 2.05282 0.00001 0.00000 0.00001 0.00001 2.05284 R14 2.63516 0.00000 0.00004 -0.00003 0.00001 2.63517 R15 2.05403 0.00000 0.00000 -0.00001 -0.00001 2.05402 R16 2.05164 0.00000 0.00000 0.00000 0.00000 2.05164 A1 2.08765 -0.00001 -0.00002 0.00007 0.00005 2.08770 A2 2.09737 -0.00002 -0.00011 -0.00015 -0.00026 2.09711 A3 2.09812 0.00004 0.00013 0.00009 0.00021 2.09833 A4 2.13909 -0.00014 -0.00030 -0.00018 -0.00048 2.13861 A5 2.09495 0.00006 0.00010 -0.00005 0.00005 2.09500 A6 2.04701 0.00012 0.00027 0.00022 0.00049 2.04751 A7 2.03479 -0.00021 -0.00031 -0.00050 -0.00081 2.03398 A8 1.85245 0.00004 0.00005 0.00017 0.00022 1.85267 A9 1.93988 0.00005 -0.00002 0.00023 0.00021 1.94009 A10 1.96172 -0.00011 -0.00005 -0.00051 -0.00055 1.96116 A11 1.91086 -0.00002 -0.00003 -0.00007 -0.00010 1.91076 A12 1.89624 0.00006 0.00010 0.00028 0.00038 1.89663 A13 1.90139 -0.00001 -0.00005 -0.00009 -0.00014 1.90124 A14 2.10478 -0.00002 -0.00005 -0.00005 -0.00010 2.10468 A15 2.08330 0.00000 0.00004 0.00001 0.00006 2.08335 A16 2.09505 0.00002 0.00001 0.00004 0.00005 2.09510 A17 2.08516 0.00001 0.00005 -0.00001 0.00004 2.08520 A18 2.09848 0.00000 -0.00002 0.00002 0.00000 2.09847 A19 2.09955 -0.00001 -0.00003 -0.00001 -0.00004 2.09951 A20 2.10121 0.00000 -0.00002 0.00006 0.00004 2.10125 A21 2.09617 0.00000 0.00000 -0.00002 -0.00003 2.09615 A22 2.08579 0.00000 0.00002 -0.00003 -0.00001 2.08578 A23 2.09249 -0.00004 -0.00006 -0.00002 -0.00007 2.09241 A24 2.06995 0.00003 0.00005 0.00006 0.00011 2.07007 A25 2.12074 0.00001 0.00000 -0.00004 -0.00004 2.12070 D1 -3.08678 -0.00040 -0.00073 -0.00011 -0.00084 -3.08762 D2 -0.01726 0.00032 0.00058 -0.00035 0.00023 -0.01703 D3 0.04461 -0.00042 -0.00092 0.00031 -0.00061 0.04400 D4 3.11413 0.00029 0.00040 0.00007 0.00046 3.11459 D5 0.01309 -0.00013 -0.00026 0.00019 -0.00007 0.01303 D6 -3.13999 -0.00008 -0.00020 0.00024 0.00004 -3.13995 D7 -3.11829 -0.00010 -0.00007 -0.00023 -0.00030 -3.11859 D8 0.01181 -0.00005 -0.00001 -0.00018 -0.00019 0.01162 D9 -0.94248 0.00219 0.00000 0.00000 0.00000 -0.94248 D10 2.26932 0.00149 -0.00128 0.00025 -0.00103 2.26829 D11 0.00810 -0.00032 -0.00058 0.00028 -0.00030 0.00780 D12 -3.13009 -0.00026 -0.00042 0.00057 0.00015 -3.12994 D13 3.08135 0.00035 0.00065 0.00003 0.00068 3.08203 D14 -0.05684 0.00041 0.00081 0.00032 0.00113 -0.05571 D15 -3.03026 0.00000 -0.00190 0.00303 0.00113 -3.02912 D16 -0.95399 0.00003 -0.00191 0.00317 0.00127 -0.95272 D17 1.18233 -0.00003 -0.00202 0.00286 0.00084 1.18316 D18 0.00028 -0.00007 -0.00008 0.00005 -0.00003 0.00025 D19 3.13759 0.00002 0.00002 -0.00005 -0.00004 3.13756 D20 -3.12974 -0.00011 -0.00014 0.00000 -0.00014 -3.12988 D21 0.00757 -0.00003 -0.00005 -0.00010 -0.00015 0.00742 D22 -0.00958 0.00007 0.00009 -0.00012 -0.00003 -0.00962 D23 3.13795 0.00010 0.00012 -0.00024 -0.00012 3.13783 D24 3.13629 -0.00002 -0.00001 -0.00002 -0.00003 3.13627 D25 0.00064 0.00002 0.00002 -0.00014 -0.00012 0.00052 D26 0.00540 0.00013 0.00024 -0.00004 0.00020 0.00560 D27 -3.13970 0.00007 0.00008 -0.00034 -0.00026 -3.13996 D28 3.14109 0.00009 0.00021 0.00008 0.00029 3.14138 D29 -0.00401 0.00003 0.00005 -0.00022 -0.00017 -0.00418 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.003735 0.001800 NO RMS Displacement 0.001071 0.001200 YES Predicted change in Energy=-2.760408D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105353 -0.667172 0.069328 2 6 0 0.172540 0.396970 0.934856 3 8 0 1.453638 0.724877 1.317526 4 6 0 2.235275 -0.320812 1.884838 5 6 0 -1.421202 -0.905888 -0.329999 6 6 0 -2.458596 -0.083739 0.113839 7 6 0 -2.171555 0.986072 0.964770 8 6 0 -0.861814 1.226578 1.378630 9 1 0 -0.618509 2.051803 2.040832 10 1 0 -2.970891 1.634737 1.313684 11 1 0 -3.480190 -0.272574 -0.203597 12 1 0 -1.632643 -1.734446 -1.001124 13 1 0 0.699697 -1.297295 -0.296406 14 1 0 3.161428 0.144853 2.229596 15 1 0 1.719423 -0.784011 2.736165 16 1 0 2.484995 -1.099955 1.152841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399558 0.000000 3 O 2.434389 1.376652 0.000000 4 C 2.982378 2.381712 1.423470 0.000000 5 C 1.395674 2.416053 3.693025 4.314816 0.000000 6 C 2.424897 2.797861 4.172325 5.022456 1.396105 7 C 2.793603 2.417171 3.651668 4.687709 2.412253 8 C 2.423385 1.398239 2.369969 3.498945 2.789219 9 H 3.397497 2.141825 2.564702 3.714528 3.874673 10 H 3.880530 3.399520 4.517113 5.590576 3.399706 11 H 3.408770 3.884173 5.258457 6.085262 2.157891 12 H 2.148849 3.398476 4.577066 5.028710 1.087025 13 H 1.085782 2.159730 2.694881 2.840659 2.156975 14 H 3.999750 3.267012 2.021101 1.092457 5.353138 15 H 3.233493 2.651844 2.088043 1.097913 4.390870 16 H 2.840987 2.763287 2.102578 1.097837 4.182685 6 7 8 9 10 6 C 0.000000 7 C 1.396771 0.000000 8 C 2.422053 1.394470 0.000000 9 H 3.414639 2.169249 1.085681 0.000000 10 H 2.157598 1.086943 2.149190 2.497276 0.000000 11 H 1.086314 2.159119 3.406874 4.316179 2.489851 12 H 2.156427 3.399468 3.876219 4.961617 4.301236 13 H 3.408201 3.879228 3.407932 4.291480 4.966126 14 H 6.009438 5.545100 4.252146 4.237926 6.376831 15 H 4.982250 4.627174 3.542337 3.740488 5.465604 16 H 5.152797 5.105912 4.082263 4.511524 6.105006 11 12 13 14 15 11 H 0.000000 12 H 2.487277 0.000000 13 H 4.304662 2.475386 0.000000 14 H 7.085602 6.078851 3.810590 0.000000 15 H 5.994976 5.109501 3.240338 1.788514 0.000000 16 H 6.173161 4.690105 2.307932 1.779470 1.786852 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9228942 1.5445876 1.2244611 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7267510946 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.75D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000252 0.000255 -0.000149 Rot= 1.000000 0.000029 -0.000038 -0.000021 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.767355156 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000112796 -0.001002391 0.001285415 2 6 0.000416097 0.001397441 -0.002617045 3 8 -0.000804263 -0.000027465 0.002711288 4 6 0.000518689 -0.000347177 -0.001388108 5 6 -0.000017195 -0.000000539 0.000000527 6 6 0.000004632 -0.000011446 -0.000005127 7 6 -0.000000319 0.000003046 0.000003976 8 6 0.000012146 -0.000003415 0.000000480 9 1 -0.000004553 0.000003386 -0.000003541 10 1 -0.000000872 -0.000000674 -0.000001107 11 1 -0.000002720 0.000002688 0.000003982 12 1 0.000002161 -0.000002531 0.000003290 13 1 -0.000002308 -0.000002067 0.000001900 14 1 -0.000002921 -0.000000551 0.000002586 15 1 0.000000115 -0.000004911 0.000003952 16 1 -0.000005894 -0.000003394 -0.000002470 ------------------------------------------------------------------- Cartesian Forces: Max 0.002711288 RMS 0.000676398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002156352 RMS 0.000335286 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 86 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.86D-07 DEPred=-2.76D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 3.19D-03 DXMaxT set to 3.65D-01 ITU= 0 1 0 Eigenvalues --- 0.00350 0.01796 0.01815 0.02031 0.02185 Eigenvalues --- 0.02310 0.02383 0.02545 0.02772 0.02855 Eigenvalues --- 0.09770 0.10062 0.11640 0.12562 0.13186 Eigenvalues --- 0.14452 0.15683 0.15964 0.18237 0.19273 Eigenvalues --- 0.20301 0.21141 0.21998 0.22639 0.25587 Eigenvalues --- 0.31584 0.33207 0.33683 0.34475 0.35174 Eigenvalues --- 0.35175 0.35271 0.35380 0.35520 0.37448 Eigenvalues --- 0.40164 0.42305 0.45778 0.47898 0.48354 Eigenvalues --- 0.498941000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.50840373D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03892 -0.03892 Iteration 1 RMS(Cart)= 0.00012379 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64478 -0.00001 0.00000 -0.00001 -0.00001 2.64477 R2 2.63744 0.00001 0.00000 0.00002 0.00002 2.63746 R3 2.05183 0.00000 0.00000 -0.00001 0.00000 2.05183 R4 2.60149 0.00000 0.00000 0.00000 0.00000 2.60149 R5 2.64229 -0.00001 0.00000 -0.00001 -0.00001 2.64228 R6 2.68997 -0.00001 0.00000 -0.00002 -0.00002 2.68994 R7 2.06444 0.00000 0.00000 -0.00001 -0.00001 2.06444 R8 2.07476 0.00001 0.00000 0.00002 0.00002 2.07478 R9 2.07461 0.00000 0.00000 0.00001 0.00001 2.07462 R10 2.63826 0.00000 0.00000 -0.00002 -0.00002 2.63824 R11 2.05418 0.00000 0.00000 0.00000 0.00000 2.05418 R12 2.63952 0.00001 0.00000 0.00001 0.00001 2.63953 R13 2.05284 0.00000 0.00000 0.00000 0.00000 2.05284 R14 2.63517 0.00000 0.00000 0.00000 0.00001 2.63517 R15 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R16 2.05164 0.00000 0.00000 0.00000 0.00000 2.05164 A1 2.08770 -0.00002 0.00000 0.00001 0.00002 2.08772 A2 2.09711 0.00001 -0.00001 0.00000 -0.00001 2.09710 A3 2.09833 0.00001 0.00001 -0.00002 -0.00001 2.09832 A4 2.13861 -0.00001 -0.00002 -0.00003 -0.00004 2.13856 A5 2.09500 0.00004 0.00000 0.00000 0.00000 2.09500 A6 2.04751 0.00001 0.00002 0.00002 0.00004 2.04755 A7 2.03398 0.00001 -0.00003 0.00006 0.00002 2.03400 A8 1.85267 0.00001 0.00001 0.00002 0.00003 1.85271 A9 1.94009 0.00000 0.00001 0.00002 0.00002 1.94011 A10 1.96116 -0.00001 -0.00002 0.00000 -0.00002 1.96114 A11 1.91076 0.00000 0.00000 -0.00003 -0.00003 1.91073 A12 1.89663 0.00001 0.00001 0.00003 0.00005 1.89667 A13 1.90124 -0.00001 -0.00001 -0.00004 -0.00005 1.90120 A14 2.10468 0.00000 0.00000 -0.00001 -0.00001 2.10467 A15 2.08335 0.00000 0.00000 -0.00002 -0.00002 2.08334 A16 2.09510 0.00001 0.00000 0.00003 0.00003 2.09513 A17 2.08520 0.00001 0.00000 -0.00001 0.00000 2.08519 A18 2.09847 0.00000 0.00000 0.00003 0.00003 2.09851 A19 2.09951 -0.00001 0.00000 -0.00003 -0.00003 2.09948 A20 2.10125 0.00000 0.00000 0.00001 0.00002 2.10126 A21 2.09615 0.00000 0.00000 -0.00002 -0.00002 2.09612 A22 2.08578 0.00000 0.00000 0.00001 0.00001 2.08578 A23 2.09241 -0.00002 0.00000 -0.00001 -0.00001 2.09240 A24 2.07007 0.00002 0.00000 0.00005 0.00005 2.07012 A25 2.12070 0.00001 0.00000 -0.00003 -0.00004 2.12066 D1 -3.08762 -0.00037 -0.00003 0.00004 0.00000 -3.08762 D2 -0.01703 0.00031 0.00001 -0.00001 -0.00001 -0.01703 D3 0.04400 -0.00041 -0.00002 0.00008 0.00006 0.04405 D4 3.11459 0.00027 0.00002 0.00003 0.00005 3.11464 D5 0.01303 -0.00013 0.00000 0.00001 0.00001 0.01304 D6 -3.13995 -0.00008 0.00000 0.00001 0.00001 -3.13994 D7 -3.11859 -0.00009 -0.00001 -0.00003 -0.00004 -3.11863 D8 0.01162 -0.00005 -0.00001 -0.00003 -0.00004 0.01158 D9 -0.94248 0.00216 0.00000 0.00000 0.00000 -0.94248 D10 2.26829 0.00149 -0.00004 0.00005 0.00001 2.26830 D11 0.00780 -0.00031 -0.00001 0.00001 0.00000 0.00780 D12 -3.12994 -0.00026 0.00001 0.00003 0.00003 -3.12991 D13 3.08203 0.00033 0.00003 -0.00004 -0.00001 3.08202 D14 -0.05571 0.00038 0.00004 -0.00002 0.00002 -0.05569 D15 -3.02912 0.00000 0.00004 0.00031 0.00035 -3.02877 D16 -0.95272 0.00000 0.00005 0.00030 0.00035 -0.95237 D17 1.18316 0.00000 0.00003 0.00025 0.00029 1.18345 D18 0.00025 -0.00006 0.00000 -0.00001 -0.00002 0.00024 D19 3.13756 0.00002 0.00000 -0.00003 -0.00003 3.13753 D20 -3.12988 -0.00011 -0.00001 -0.00001 -0.00001 -3.12990 D21 0.00742 -0.00002 -0.00001 -0.00002 -0.00003 0.00740 D22 -0.00962 0.00006 0.00000 0.00002 0.00001 -0.00960 D23 3.13783 0.00010 0.00000 0.00000 -0.00001 3.13782 D24 3.13627 -0.00002 0.00000 0.00003 0.00002 3.13629 D25 0.00052 0.00002 0.00000 0.00001 0.00000 0.00053 D26 0.00560 0.00012 0.00001 -0.00002 -0.00001 0.00559 D27 -3.13996 0.00007 -0.00001 -0.00003 -0.00004 -3.14000 D28 3.14138 0.00008 0.00001 0.00000 0.00001 3.14139 D29 -0.00418 0.00004 -0.00001 -0.00001 -0.00002 -0.00420 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000449 0.001800 YES RMS Displacement 0.000124 0.001200 YES Predicted change in Energy=-4.527148D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3996 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3957 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0858 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3767 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3982 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4235 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0925 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0979 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0978 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,12) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3968 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0863 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3945 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0857 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.6166 -DE/DX = 0.0 ! ! A2 A(2,1,13) 120.1555 -DE/DX = 0.0 ! ! A3 A(5,1,13) 120.2255 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.5332 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.0345 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.3136 -DE/DX = 0.0 ! ! A7 A(2,3,4) 116.5385 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.1504 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.159 -DE/DX = 0.0 ! ! A10 A(3,4,16) 112.3662 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.4786 -DE/DX = 0.0 ! ! A12 A(14,4,16) 108.6686 -DE/DX = 0.0 ! ! A13 A(15,4,16) 108.9333 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.5893 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.3673 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0402 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.473 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.2337 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.2929 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.3926 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.1004 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.5062 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.8863 -DE/DX = 0.0 ! ! A24 A(2,8,9) 118.6062 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.5071 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -176.9078 -DE/DX = -0.0004 ! ! D2 D(5,1,2,8) -0.9755 -DE/DX = 0.0003 ! ! D3 D(13,1,2,3) 2.5208 -DE/DX = -0.0004 ! ! D4 D(13,1,2,8) 178.4531 -DE/DX = 0.0003 ! ! D5 D(2,1,5,6) 0.7463 -DE/DX = -0.0001 ! ! D6 D(2,1,5,12) -179.9059 -DE/DX = -0.0001 ! ! D7 D(13,1,5,6) -178.6819 -DE/DX = -0.0001 ! ! D8 D(13,1,5,12) 0.6659 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -54.0 -DE/DX = 0.0022 ! ! D10 D(8,2,3,4) 129.9633 -DE/DX = 0.0015 ! ! D11 D(1,2,8,7) 0.4469 -DE/DX = -0.0003 ! ! D12 D(1,2,8,9) -179.3324 -DE/DX = -0.0003 ! ! D13 D(3,2,8,7) 176.5874 -DE/DX = 0.0003 ! ! D14 D(3,2,8,9) -3.1918 -DE/DX = 0.0004 ! ! D15 D(2,3,4,14) -173.5559 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -54.5869 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 67.7904 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) 0.0145 -DE/DX = -0.0001 ! ! D19 D(1,5,6,11) 179.7688 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) -179.329 -DE/DX = -0.0001 ! ! D21 D(12,5,6,11) 0.4253 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.551 -DE/DX = 0.0001 ! ! D23 D(5,6,7,10) 179.7842 -DE/DX = 0.0001 ! ! D24 D(11,6,7,8) 179.6948 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.03 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) 0.3207 -DE/DX = 0.0001 ! ! D27 D(6,7,8,9) -179.9066 -DE/DX = 0.0001 ! ! D28 D(10,7,8,2) 179.9876 -DE/DX = 0.0001 ! ! D29 D(10,7,8,9) -0.2398 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01530241 RMS(Int)= 0.00480550 Iteration 2 RMS(Cart)= 0.00020110 RMS(Int)= 0.00480323 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00480323 Iteration 1 RMS(Cart)= 0.00623933 RMS(Int)= 0.00196520 Iteration 2 RMS(Cart)= 0.00255030 RMS(Int)= 0.00218976 Iteration 3 RMS(Cart)= 0.00104302 RMS(Int)= 0.00239070 Iteration 4 RMS(Cart)= 0.00042668 RMS(Int)= 0.00248641 Iteration 5 RMS(Cart)= 0.00017456 RMS(Int)= 0.00252751 Iteration 6 RMS(Cart)= 0.00007142 RMS(Int)= 0.00254464 Iteration 7 RMS(Cart)= 0.00002922 RMS(Int)= 0.00255169 Iteration 8 RMS(Cart)= 0.00001196 RMS(Int)= 0.00255459 Iteration 9 RMS(Cart)= 0.00000489 RMS(Int)= 0.00255577 Iteration 10 RMS(Cart)= 0.00000200 RMS(Int)= 0.00255626 Iteration 11 RMS(Cart)= 0.00000082 RMS(Int)= 0.00255646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.102447 -0.667125 0.092070 2 6 0 0.168552 0.408072 0.945851 3 8 0 1.445353 0.732248 1.345698 4 6 0 2.236423 -0.328914 1.869652 5 6 0 -1.415036 -0.909383 -0.315791 6 6 0 -2.455828 -0.082569 0.111478 7 6 0 -2.175958 0.994277 0.956115 8 6 0 -0.869621 1.238619 1.378439 9 1 0 -0.631917 2.068006 2.037468 10 1 0 -2.978443 1.644789 1.294207 11 1 0 -3.474902 -0.274571 -0.212106 12 1 0 -1.621340 -1.745111 -0.979589 13 1 0 0.705254 -1.302320 -0.258761 14 1 0 3.156817 0.130954 2.236928 15 1 0 1.723313 -0.833804 2.698745 16 1 0 2.496022 -1.073167 1.105378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399439 0.000000 3 O 2.434237 1.376659 0.000000 4 C 2.957110 2.381732 1.423511 0.000000 5 C 1.395682 2.415611 3.692874 4.294911 0.000000 6 C 2.424970 2.797190 4.172102 5.016880 1.396219 7 C 2.793972 2.416706 3.651620 4.696221 2.412606 8 C 2.423873 1.398122 2.369934 3.513682 2.789589 9 H 3.397919 2.141906 2.564731 3.741760 3.875042 10 H 3.880906 3.399176 4.517228 5.605486 3.400019 11 H 3.408823 3.883506 5.258264 6.079137 2.157959 12 H 2.148847 3.398121 4.576994 5.000613 1.087029 13 H 1.085788 2.159763 2.694717 2.796809 2.157146 14 H 3.982480 3.267017 2.021127 1.092471 5.338587 15 H 3.186838 2.651825 2.088185 1.097995 4.352284 16 H 2.818458 2.763447 2.102661 1.097917 4.164483 6 7 8 9 10 6 C 0.000000 7 C 1.396902 0.000000 8 C 2.422143 1.394481 0.000000 9 H 3.414829 2.169396 1.085682 0.000000 10 H 2.157716 1.086947 2.149232 2.497545 0.000000 11 H 1.086317 2.159160 3.406914 4.316342 2.489858 12 H 2.156582 3.399824 3.876599 4.962001 4.301546 13 H 3.408417 3.879647 3.408375 4.291828 4.966566 14 H 6.005406 5.551963 4.263347 4.259866 6.389196 15 H 4.972275 4.645746 3.572317 3.795379 5.497514 16 H 5.146838 5.111165 4.092245 4.529875 6.114958 11 12 13 14 15 11 H 0.000000 12 H 2.487410 0.000000 13 H 4.304898 2.475621 0.000000 14 H 7.081095 6.057754 3.780594 0.000000 15 H 5.983914 5.054436 3.162719 1.788566 0.000000 16 H 6.166478 4.663826 2.262794 1.779596 1.786952 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9227630 1.5488451 1.2240444 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8207346795 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.75D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000061 0.003700 0.011024 Rot= 1.000000 0.000426 0.000789 0.000043 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.767574166 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000386108 -0.000671303 0.000794751 2 6 0.001201521 0.000062078 -0.001329788 3 8 -0.001305689 0.000086902 0.002626574 4 6 0.000627112 -0.000164669 -0.001468516 5 6 -0.000157653 0.000201722 0.000005841 6 6 -0.000021984 -0.000165370 -0.000044993 7 6 0.000234717 -0.000017209 -0.000095431 8 6 -0.000042137 0.000530337 -0.000492101 9 1 -0.000003523 -0.000014329 0.000002734 10 1 0.000017236 -0.000019809 0.000031546 11 1 0.000004547 -0.000003524 0.000007341 12 1 -0.000008283 -0.000010875 0.000022458 13 1 -0.000272091 -0.000028723 -0.000066344 14 1 -0.000049066 0.000033647 -0.000044896 15 1 -0.000036900 0.000022075 -0.000108267 16 1 0.000198302 0.000159051 0.000159091 ------------------------------------------------------------------- Cartesian Forces: Max 0.002626574 RMS 0.000586507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001967119 RMS 0.000422570 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 87 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00350 0.01796 0.01815 0.02031 0.02185 Eigenvalues --- 0.02310 0.02383 0.02545 0.02772 0.02855 Eigenvalues --- 0.09770 0.10062 0.11638 0.12561 0.13184 Eigenvalues --- 0.14452 0.15684 0.15964 0.18235 0.19275 Eigenvalues --- 0.20299 0.21141 0.21999 0.22639 0.25598 Eigenvalues --- 0.31584 0.33207 0.33683 0.34475 0.35174 Eigenvalues --- 0.35175 0.35271 0.35380 0.35520 0.37448 Eigenvalues --- 0.40161 0.42307 0.45776 0.47899 0.48355 Eigenvalues --- 0.498951000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.76999293D-05 EMin= 3.49569022D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02124642 RMS(Int)= 0.00041537 Iteration 2 RMS(Cart)= 0.00044911 RMS(Int)= 0.00002082 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00002082 Iteration 1 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64456 0.00032 0.00000 0.00045 0.00046 2.64501 R2 2.63746 0.00009 0.00000 0.00035 0.00035 2.63781 R3 2.05184 -0.00016 0.00000 -0.00025 -0.00025 2.05159 R4 2.60151 -0.00016 0.00000 -0.00201 -0.00201 2.59950 R5 2.64207 0.00012 0.00000 0.00110 0.00110 2.64317 R6 2.69005 -0.00016 0.00000 -0.00044 -0.00044 2.68960 R7 2.06447 -0.00004 0.00000 0.00002 0.00002 2.06449 R8 2.07491 -0.00007 0.00000 -0.00071 -0.00071 2.07420 R9 2.07476 -0.00017 0.00000 0.00004 0.00004 2.07480 R10 2.63847 -0.00025 0.00000 -0.00068 -0.00068 2.63779 R11 2.05419 0.00000 0.00000 0.00003 0.00003 2.05422 R12 2.63976 -0.00008 0.00000 0.00011 0.00011 2.63987 R13 2.05284 -0.00001 0.00000 -0.00006 -0.00006 2.05278 R14 2.63519 -0.00014 0.00000 -0.00083 -0.00083 2.63435 R15 2.05403 -0.00001 0.00000 0.00001 0.00001 2.05404 R16 2.05164 -0.00001 0.00000 -0.00002 -0.00002 2.05163 A1 2.08721 0.00006 0.00000 0.00020 0.00021 2.08742 A2 2.09733 0.00020 0.00000 0.00158 0.00157 2.09890 A3 2.09859 -0.00027 0.00000 -0.00175 -0.00175 2.09684 A4 2.13853 0.00130 0.00000 0.00505 0.00497 2.14350 A5 2.09599 -0.00034 0.00000 -0.00156 -0.00161 2.09438 A6 2.04759 -0.00095 0.00000 -0.00444 -0.00452 2.04307 A7 2.03395 0.00128 0.00000 0.00409 0.00409 2.03805 A8 1.85265 -0.00015 0.00000 -0.00079 -0.00079 1.85185 A9 1.94015 -0.00006 0.00000 0.00055 0.00054 1.94070 A10 1.96114 0.00022 0.00000 -0.00014 -0.00014 1.96100 A11 1.91072 0.00007 0.00000 0.00075 0.00075 1.91147 A12 1.89670 -0.00013 0.00000 -0.00161 -0.00161 1.89510 A13 1.90120 0.00003 0.00000 0.00116 0.00116 1.90235 A14 2.10463 0.00011 0.00000 0.00086 0.00085 2.10548 A15 2.08333 -0.00005 0.00000 -0.00061 -0.00061 2.08273 A16 2.09518 -0.00006 0.00000 -0.00026 -0.00026 2.09492 A17 2.08540 -0.00011 0.00000 -0.00083 -0.00084 2.08456 A18 2.09841 0.00006 0.00000 0.00021 0.00021 2.09862 A19 2.09938 0.00005 0.00000 0.00062 0.00063 2.10000 A20 2.10120 0.00014 0.00000 0.00030 0.00030 2.10150 A21 2.09614 -0.00005 0.00000 0.00015 0.00015 2.09629 A22 2.08582 -0.00009 0.00000 -0.00044 -0.00044 2.08538 A23 2.09188 0.00014 0.00000 0.00099 0.00100 2.09288 A24 2.07037 -0.00007 0.00000 -0.00114 -0.00115 2.06922 A25 2.12093 -0.00007 0.00000 0.00016 0.00015 2.12108 D1 -3.09834 -0.00002 0.00000 0.01229 0.01234 -3.08600 D2 -0.00794 0.00006 0.00000 -0.01049 -0.01048 -0.01842 D3 0.03221 -0.00005 0.00000 0.01638 0.01642 0.04863 D4 3.12261 0.00004 0.00000 -0.00640 -0.00640 3.11621 D5 0.00935 -0.00004 0.00000 0.00455 0.00457 0.01392 D6 3.14082 -0.00001 0.00000 0.00373 0.00373 -3.13863 D7 -3.12119 -0.00002 0.00000 0.00044 0.00047 -3.12072 D8 0.01028 0.00001 0.00000 -0.00038 -0.00036 0.00992 D9 -0.87965 0.00197 0.00000 0.00000 0.00000 -0.87965 D10 2.31180 0.00187 0.00000 0.02211 0.02212 2.33392 D11 -0.00123 -0.00006 0.00000 0.01044 0.01043 0.00920 D12 -3.13762 -0.00007 0.00000 0.00788 0.00786 -3.12976 D13 3.09178 0.00008 0.00000 -0.01091 -0.01084 3.08094 D14 -0.04461 0.00008 0.00000 -0.01346 -0.01341 -0.05801 D15 -3.02877 0.00014 0.00000 0.04175 0.04175 -2.98702 D16 -0.95240 0.00011 0.00000 0.04247 0.04247 -0.90993 D17 1.18345 0.00027 0.00000 0.04428 0.04428 1.22773 D18 -0.00155 0.00001 0.00000 0.00143 0.00143 -0.00012 D19 3.13816 0.00002 0.00000 -0.00016 -0.00016 3.13800 D20 -3.13295 -0.00002 0.00000 0.00226 0.00227 -3.13068 D21 0.00676 -0.00001 0.00000 0.00067 0.00068 0.00744 D22 -0.00774 -0.00001 0.00000 -0.00151 -0.00152 -0.00925 D23 3.14078 0.00003 0.00000 -0.00225 -0.00225 3.13854 D24 3.13574 -0.00002 0.00000 0.00008 0.00008 3.13581 D25 0.00107 0.00002 0.00000 -0.00066 -0.00065 0.00042 D26 0.00912 0.00004 0.00000 -0.00441 -0.00440 0.00472 D27 -3.13782 0.00004 0.00000 -0.00178 -0.00176 -3.13958 D28 -3.13936 -0.00001 0.00000 -0.00367 -0.00367 3.14016 D29 -0.00312 0.00000 0.00000 -0.00104 -0.00103 -0.00415 Item Value Threshold Converged? Maximum Force 0.001302 0.000450 NO RMS Force 0.000294 0.000300 YES Maximum Displacement 0.094032 0.001800 NO RMS Displacement 0.021256 0.001200 NO Predicted change in Energy=-3.916928D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.109559 -0.676093 0.099096 2 6 0 0.164933 0.396289 0.955692 3 8 0 1.440383 0.727493 1.350395 4 6 0 2.245599 -0.326309 1.866968 5 6 0 -1.422639 -0.911852 -0.311615 6 6 0 -2.460306 -0.079052 0.110413 7 6 0 -2.176218 0.999163 0.951983 8 6 0 -0.870159 1.237265 1.377261 9 1 0 -0.629144 2.068556 2.032666 10 1 0 -2.975443 1.656305 1.284944 11 1 0 -3.479359 -0.266459 -0.215810 12 1 0 -1.631257 -1.747597 -0.974696 13 1 0 0.694119 -1.317335 -0.249559 14 1 0 3.143794 0.147944 2.269265 15 1 0 1.725715 -0.866529 2.668625 16 1 0 2.545782 -1.041789 1.090153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399681 0.000000 3 O 2.436827 1.375595 0.000000 4 C 2.965551 2.383641 1.423277 0.000000 5 C 1.395867 2.416130 3.694134 4.306397 0.000000 6 C 2.425407 2.798629 4.171744 5.029132 1.395857 7 C 2.793739 2.417531 3.648608 4.706011 2.411750 8 C 2.423460 1.398705 2.366261 3.520302 2.788592 9 H 3.397316 2.141707 2.558688 3.745261 3.874031 10 H 3.880671 3.399707 4.512925 5.615050 3.399358 11 H 3.409182 3.884909 5.257833 6.092347 2.157732 12 H 2.148654 3.398373 4.578984 5.012497 1.087045 13 H 1.085656 2.160827 2.701497 2.805158 2.156137 14 H 3.996620 3.265082 2.020348 1.092480 5.351300 15 H 3.163381 2.639108 2.088073 1.097621 4.335437 16 H 2.857755 2.784707 2.102378 1.097937 4.210724 6 7 8 9 10 6 C 0.000000 7 C 1.396958 0.000000 8 C 2.422016 1.394039 0.000000 9 H 3.414737 2.169082 1.085674 0.000000 10 H 2.157858 1.086950 2.148567 2.496830 0.000000 11 H 1.086284 2.159564 3.406903 4.316442 2.490626 12 H 2.156114 3.399083 3.875613 4.960996 4.301088 13 H 3.407832 3.879265 3.408737 4.292299 4.966177 14 H 6.009834 5.546380 4.253716 4.240257 6.378800 15 H 4.968636 4.653251 3.582196 3.816349 5.511819 16 H 5.191115 5.146053 4.116451 4.543427 6.148299 11 12 13 14 15 11 H 0.000000 12 H 2.486998 0.000000 13 H 4.303881 2.473524 0.000000 14 H 7.086147 6.075974 3.806892 0.000000 15 H 5.981040 5.031832 3.127813 1.788740 0.000000 16 H 6.213614 4.712687 2.302045 1.778592 1.787401 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9385551 1.5452373 1.2208005 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7344826259 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.76D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.003945 -0.006109 0.003351 Rot= 1.000000 0.000706 -0.000055 0.000518 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.767613389 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108836 -0.001185107 0.001626073 2 6 0.000527081 0.001828315 -0.003253860 3 8 -0.001034916 -0.000293646 0.003341740 4 6 0.000732262 -0.000203909 -0.001736993 5 6 -0.000108927 0.000003851 -0.000000129 6 6 0.000031911 -0.000073756 -0.000042837 7 6 0.000003106 0.000023250 0.000029444 8 6 0.000052730 -0.000028393 0.000003192 9 1 -0.000034816 0.000014962 -0.000012446 10 1 -0.000007771 -0.000006363 -0.000008022 11 1 -0.000011248 0.000022456 0.000009320 12 1 0.000018108 -0.000004217 0.000006351 13 1 0.000021902 -0.000003840 0.000015108 14 1 -0.000011280 -0.000029037 0.000046003 15 1 -0.000019578 -0.000042980 0.000008894 16 1 -0.000049728 -0.000021586 -0.000031836 ------------------------------------------------------------------- Cartesian Forces: Max 0.003341740 RMS 0.000844420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002687209 RMS 0.000418922 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 87 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.92D-05 DEPred=-3.92D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 8.49D-02 DXNew= 6.1328D-01 2.5479D-01 Trust test= 1.00D+00 RLast= 8.49D-02 DXMaxT set to 3.65D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00331 0.01794 0.01815 0.02035 0.02183 Eigenvalues --- 0.02313 0.02391 0.02555 0.02772 0.02862 Eigenvalues --- 0.09783 0.10079 0.11644 0.12650 0.13183 Eigenvalues --- 0.14457 0.15684 0.15964 0.18228 0.19280 Eigenvalues --- 0.20280 0.21339 0.21974 0.22594 0.26005 Eigenvalues --- 0.31656 0.33278 0.33681 0.34475 0.35175 Eigenvalues --- 0.35176 0.35271 0.35383 0.35548 0.37449 Eigenvalues --- 0.40168 0.42306 0.45793 0.47983 0.48350 Eigenvalues --- 0.498921000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.77378294D-07 EMin= 3.30891912D-03 Quartic linear search produced a step of 0.01259. Iteration 1 RMS(Cart)= 0.00229382 RMS(Int)= 0.00000563 Iteration 2 RMS(Cart)= 0.00000579 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64501 -0.00005 0.00001 -0.00005 -0.00004 2.64497 R2 2.63781 0.00006 0.00000 0.00011 0.00012 2.63792 R3 2.05159 0.00001 0.00000 0.00003 0.00003 2.05162 R4 2.59950 -0.00003 -0.00003 -0.00013 -0.00015 2.59935 R5 2.64317 -0.00003 0.00001 -0.00006 -0.00004 2.64313 R6 2.68960 -0.00003 -0.00001 -0.00006 -0.00007 2.68954 R7 2.06449 -0.00001 0.00000 -0.00002 -0.00002 2.06446 R8 2.07420 0.00004 -0.00001 0.00009 0.00008 2.07428 R9 2.07480 0.00002 0.00000 0.00010 0.00010 2.07490 R10 2.63779 -0.00003 -0.00001 -0.00010 -0.00011 2.63768 R11 2.05422 0.00000 0.00000 -0.00001 -0.00001 2.05421 R12 2.63987 0.00005 0.00000 0.00009 0.00009 2.63996 R13 2.05278 0.00000 0.00000 0.00001 0.00001 2.05279 R14 2.63435 0.00002 -0.00001 0.00003 0.00002 2.63437 R15 2.05404 0.00000 0.00000 0.00000 0.00000 2.05404 R16 2.05163 0.00000 0.00000 0.00000 0.00000 2.05162 A1 2.08742 -0.00001 0.00000 0.00012 0.00013 2.08755 A2 2.09890 -0.00002 0.00002 -0.00030 -0.00028 2.09863 A3 2.09684 0.00002 -0.00002 0.00017 0.00015 2.09699 A4 2.14350 -0.00012 0.00006 -0.00056 -0.00050 2.14300 A5 2.09438 0.00006 -0.00002 0.00002 0.00000 2.09438 A6 2.04307 0.00011 -0.00006 0.00055 0.00050 2.04357 A7 2.03805 0.00001 0.00005 -0.00009 -0.00004 2.03801 A8 1.85185 0.00009 -0.00001 0.00050 0.00049 1.85235 A9 1.94070 0.00000 0.00001 0.00002 0.00003 1.94073 A10 1.96100 -0.00007 0.00000 -0.00042 -0.00042 1.96058 A11 1.91147 -0.00002 0.00001 -0.00011 -0.00011 1.91136 A12 1.89510 0.00004 -0.00002 0.00038 0.00036 1.89546 A13 1.90235 -0.00003 0.00001 -0.00033 -0.00032 1.90203 A14 2.10548 -0.00002 0.00001 -0.00013 -0.00012 2.10536 A15 2.08273 -0.00001 -0.00001 -0.00005 -0.00005 2.08267 A16 2.09492 0.00003 0.00000 0.00018 0.00018 2.09510 A17 2.08456 0.00000 -0.00001 0.00000 -0.00001 2.08454 A18 2.09862 0.00003 0.00000 0.00020 0.00021 2.09883 A19 2.10000 -0.00003 0.00001 -0.00020 -0.00019 2.09981 A20 2.10150 0.00001 0.00000 0.00012 0.00012 2.10162 A21 2.09629 -0.00002 0.00000 -0.00015 -0.00014 2.09614 A22 2.08538 0.00001 -0.00001 0.00003 0.00002 2.08541 A23 2.09288 -0.00004 0.00001 -0.00013 -0.00012 2.09277 A24 2.06922 0.00006 -0.00001 0.00036 0.00034 2.06956 A25 2.12108 -0.00002 0.00000 -0.00023 -0.00023 2.12085 D1 -3.08600 -0.00047 0.00016 -0.00035 -0.00020 -3.08620 D2 -0.01842 0.00038 -0.00013 -0.00010 -0.00023 -0.01866 D3 0.04863 -0.00051 0.00021 0.00013 0.00034 0.04897 D4 3.11621 0.00035 -0.00008 0.00038 0.00030 3.11651 D5 0.01392 -0.00015 0.00006 0.00015 0.00021 0.01413 D6 -3.13863 -0.00010 0.00005 0.00013 0.00018 -3.13845 D7 -3.12072 -0.00012 0.00001 -0.00033 -0.00033 -3.12105 D8 0.00992 -0.00006 0.00000 -0.00035 -0.00036 0.00956 D9 -0.87965 0.00269 0.00000 0.00000 0.00000 -0.87965 D10 2.33392 0.00186 0.00028 -0.00022 0.00006 2.33398 D11 0.00920 -0.00038 0.00013 0.00004 0.00018 0.00937 D12 -3.12976 -0.00032 0.00010 0.00018 0.00028 -3.12948 D13 3.08094 0.00041 -0.00014 0.00024 0.00010 3.08104 D14 -0.05801 0.00048 -0.00017 0.00037 0.00020 -0.05781 D15 -2.98702 0.00003 0.00053 0.00561 0.00613 -2.98088 D16 -0.90993 0.00006 0.00053 0.00578 0.00632 -0.90361 D17 1.22773 -0.00003 0.00056 0.00506 0.00562 1.23335 D18 -0.00012 -0.00008 0.00002 -0.00014 -0.00012 -0.00024 D19 3.13800 0.00002 0.00000 -0.00021 -0.00021 3.13779 D20 -3.13068 -0.00013 0.00003 -0.00012 -0.00009 -3.13077 D21 0.00744 -0.00003 0.00001 -0.00019 -0.00018 0.00726 D22 -0.00925 0.00008 -0.00002 0.00008 0.00006 -0.00919 D23 3.13854 0.00012 -0.00003 -0.00003 -0.00005 3.13848 D24 3.13581 -0.00002 0.00000 0.00015 0.00015 3.13597 D25 0.00042 0.00002 -0.00001 0.00004 0.00004 0.00045 D26 0.00472 0.00015 -0.00006 -0.00004 -0.00009 0.00463 D27 -3.13958 0.00009 -0.00002 -0.00018 -0.00020 -3.13978 D28 3.14016 0.00011 -0.00005 0.00007 0.00002 3.14018 D29 -0.00415 0.00004 -0.00001 -0.00007 -0.00008 -0.00423 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.008693 0.001800 NO RMS Displacement 0.002294 0.001200 NO Predicted change in Energy=-3.518969D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.109591 -0.676048 0.099581 2 6 0 0.165044 0.396703 0.955633 3 8 0 1.440731 0.727501 1.349630 4 6 0 2.245650 -0.326441 1.866280 5 6 0 -1.422766 -0.912237 -0.310785 6 6 0 -2.460310 -0.079236 0.110953 7 6 0 -2.176046 0.999451 0.951934 8 6 0 -0.869940 1.237928 1.376897 9 1 0 -0.629133 2.069766 2.031679 10 1 0 -2.975295 1.656732 1.284562 11 1 0 -3.479480 -0.266577 -0.214957 12 1 0 -1.631330 -1.748423 -0.973316 13 1 0 0.694186 -1.317520 -0.248472 14 1 0 3.141520 0.147662 2.273865 15 1 0 1.723354 -0.870183 2.664035 16 1 0 2.549648 -1.039078 1.088262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399658 0.000000 3 O 2.436405 1.375514 0.000000 4 C 2.964896 2.383514 1.423241 0.000000 5 C 1.395928 2.416253 3.693959 4.305815 0.000000 6 C 2.425324 2.798658 4.171722 5.028751 1.395798 7 C 2.793571 2.417440 3.648725 4.705891 2.411730 8 C 2.423421 1.398683 2.366534 3.520461 2.788744 9 H 3.397413 2.141898 2.559532 3.746137 3.874188 10 H 3.880503 3.399646 4.513202 5.615125 3.399276 11 H 3.409217 3.884942 5.257814 6.091982 2.157807 12 H 2.148671 3.398436 4.578628 5.011617 1.087039 13 H 1.085673 2.160653 2.700624 2.803828 2.156299 14 H 3.996965 3.264838 2.020670 1.092467 5.351309 15 H 3.158133 2.636659 2.088093 1.097662 4.330058 16 H 2.860215 2.786646 2.102097 1.097989 4.213490 6 7 8 9 10 6 C 0.000000 7 C 1.397004 0.000000 8 C 2.422150 1.394050 0.000000 9 H 3.414763 2.168954 1.085671 0.000000 10 H 2.157811 1.086949 2.148591 2.496649 0.000000 11 H 1.086288 2.159492 3.406939 4.316289 2.490357 12 H 2.156162 3.399135 3.875759 4.961145 4.301085 13 H 3.407841 3.879119 3.408611 4.292315 4.966031 14 H 6.009174 5.545228 4.252651 4.239217 6.377416 15 H 4.964562 4.651037 3.581345 3.818032 5.510495 16 H 5.193853 5.148434 4.118452 4.545283 6.150685 11 12 13 14 15 11 H 0.000000 12 H 2.487295 0.000000 13 H 4.304079 2.473682 0.000000 14 H 7.085441 6.076136 3.807675 0.000000 15 H 5.976824 5.025489 3.121217 1.788697 0.000000 16 H 6.216553 4.715278 2.303720 1.778854 1.787274 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9383685 1.5453950 1.2208940 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7411483481 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.76D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000117 -0.000324 -0.000076 Rot= 1.000000 0.000126 -0.000076 0.000034 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.767613786 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000166925 -0.001240095 0.001636351 2 6 0.000552236 0.001775905 -0.003342378 3 8 -0.001034516 -0.000169769 0.003456448 4 6 0.000660365 -0.000333835 -0.001753452 5 6 -0.000022487 -0.000004662 0.000000889 6 6 0.000007166 -0.000016187 -0.000008290 7 6 -0.000003042 0.000007372 0.000002519 8 6 0.000023502 -0.000004222 0.000006027 9 1 -0.000009090 0.000004246 -0.000005283 10 1 -0.000001630 -0.000001806 -0.000001350 11 1 -0.000003496 0.000004339 0.000005807 12 1 0.000006958 -0.000003069 0.000002028 13 1 0.000002745 0.000000177 -0.000003471 14 1 -0.000001103 -0.000002881 0.000006957 15 1 -0.000001353 -0.000009142 0.000002790 16 1 -0.000009332 -0.000006371 -0.000005591 ------------------------------------------------------------------- Cartesian Forces: Max 0.003456448 RMS 0.000860523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002702271 RMS 0.000420156 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 87 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.97D-07 DEPred=-3.52D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.06D-02 DXMaxT set to 3.65D-01 ITU= 0 1 0 Eigenvalues --- 0.00316 0.01800 0.01820 0.02034 0.02189 Eigenvalues --- 0.02310 0.02394 0.02555 0.02771 0.02860 Eigenvalues --- 0.09635 0.10036 0.11627 0.12535 0.13076 Eigenvalues --- 0.14109 0.15673 0.15964 0.18133 0.19249 Eigenvalues --- 0.20242 0.21132 0.21802 0.22557 0.26102 Eigenvalues --- 0.31590 0.33132 0.33681 0.34474 0.35175 Eigenvalues --- 0.35175 0.35269 0.35372 0.35530 0.37448 Eigenvalues --- 0.40156 0.42308 0.45796 0.47951 0.48307 Eigenvalues --- 0.498891000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.96769959D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15533 -0.15533 Iteration 1 RMS(Cart)= 0.00031939 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64497 -0.00002 -0.00001 -0.00002 -0.00002 2.64495 R2 2.63792 0.00001 0.00002 0.00001 0.00003 2.63795 R3 2.05162 0.00000 0.00000 0.00000 0.00001 2.05163 R4 2.59935 0.00000 -0.00002 0.00001 -0.00001 2.59933 R5 2.64313 -0.00002 -0.00001 -0.00001 -0.00002 2.64311 R6 2.68954 0.00000 -0.00001 -0.00001 -0.00002 2.68951 R7 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R8 2.07428 0.00001 0.00001 0.00002 0.00003 2.07431 R9 2.07490 0.00001 0.00002 0.00001 0.00003 2.07492 R10 2.63768 0.00001 -0.00002 0.00000 -0.00002 2.63766 R11 2.05421 0.00000 0.00000 0.00000 0.00000 2.05420 R12 2.63996 0.00002 0.00001 0.00001 0.00003 2.63998 R13 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R14 2.63437 0.00001 0.00000 0.00001 0.00001 2.63439 R15 2.05404 0.00000 0.00000 0.00000 0.00000 2.05404 R16 2.05162 0.00000 0.00000 0.00000 -0.00001 2.05162 A1 2.08755 -0.00002 0.00002 0.00001 0.00003 2.08758 A2 2.09863 0.00001 -0.00004 0.00001 -0.00003 2.09860 A3 2.09699 0.00001 0.00002 -0.00002 0.00000 2.09699 A4 2.14300 -0.00001 -0.00008 0.00001 -0.00007 2.14293 A5 2.09438 0.00006 0.00000 0.00002 0.00002 2.09439 A6 2.04357 0.00001 0.00008 -0.00002 0.00006 2.04362 A7 2.03801 0.00002 -0.00001 0.00007 0.00006 2.03807 A8 1.85235 0.00001 0.00008 0.00002 0.00010 1.85244 A9 1.94073 0.00000 0.00000 0.00003 0.00003 1.94076 A10 1.96058 -0.00001 -0.00007 -0.00001 -0.00008 1.96050 A11 1.91136 -0.00001 -0.00002 -0.00001 -0.00003 1.91133 A12 1.89546 0.00001 0.00006 0.00003 0.00009 1.89554 A13 1.90203 -0.00001 -0.00005 -0.00005 -0.00010 1.90193 A14 2.10536 -0.00001 -0.00002 -0.00002 -0.00004 2.10533 A15 2.08267 0.00000 -0.00001 -0.00003 -0.00004 2.08263 A16 2.09510 0.00001 0.00003 0.00005 0.00007 2.09517 A17 2.08454 0.00001 0.00000 0.00001 0.00000 2.08455 A18 2.09883 0.00000 0.00003 0.00003 0.00007 2.09889 A19 2.09981 -0.00001 -0.00003 -0.00004 -0.00007 2.09974 A20 2.10162 0.00000 0.00002 0.00000 0.00002 2.10164 A21 2.09614 0.00000 -0.00002 -0.00001 -0.00003 2.09611 A22 2.08541 0.00000 0.00000 0.00000 0.00001 2.08541 A23 2.09277 -0.00003 -0.00002 -0.00002 -0.00004 2.09273 A24 2.06956 0.00003 0.00005 0.00005 0.00010 2.06966 A25 2.12085 0.00001 -0.00004 -0.00003 -0.00006 2.12079 D1 -3.08620 -0.00047 -0.00003 -0.00009 -0.00012 -3.08631 D2 -0.01866 0.00039 -0.00004 -0.00002 -0.00006 -0.01871 D3 0.04897 -0.00051 0.00005 -0.00022 -0.00016 0.04881 D4 3.11651 0.00034 0.00005 -0.00015 -0.00010 3.11641 D5 0.01413 -0.00016 0.00003 0.00001 0.00005 0.01417 D6 -3.13845 -0.00010 0.00003 -0.00003 0.00000 -3.13845 D7 -3.12105 -0.00011 -0.00005 0.00014 0.00009 -3.12096 D8 0.00956 -0.00006 -0.00006 0.00010 0.00005 0.00961 D9 -0.87965 0.00270 0.00000 0.00000 0.00000 -0.87965 D10 2.33398 0.00187 0.00001 -0.00007 -0.00006 2.33392 D11 0.00937 -0.00039 0.00003 -0.00001 0.00002 0.00939 D12 -3.12948 -0.00033 0.00004 0.00003 0.00008 -3.12941 D13 3.08104 0.00042 0.00002 0.00006 0.00007 3.08112 D14 -0.05781 0.00048 0.00003 0.00010 0.00013 -0.05768 D15 -2.98088 0.00001 0.00095 -0.00010 0.00085 -2.98003 D16 -0.90361 0.00001 0.00098 -0.00009 0.00089 -0.90272 D17 1.23335 -0.00001 0.00087 -0.00014 0.00073 1.23408 D18 -0.00024 -0.00008 -0.00002 0.00002 0.00000 -0.00024 D19 3.13779 0.00003 -0.00003 0.00001 -0.00002 3.13777 D20 -3.13077 -0.00013 -0.00001 0.00006 0.00005 -3.13073 D21 0.00726 -0.00003 -0.00003 0.00005 0.00003 0.00728 D22 -0.00919 0.00008 0.00001 -0.00005 -0.00004 -0.00923 D23 3.13848 0.00013 -0.00001 -0.00001 -0.00001 3.13847 D24 3.13597 -0.00002 0.00002 -0.00004 -0.00002 3.13595 D25 0.00045 0.00002 0.00001 0.00000 0.00001 0.00046 D26 0.00463 0.00015 -0.00001 0.00005 0.00003 0.00466 D27 -3.13978 0.00009 -0.00003 0.00000 -0.00003 -3.13981 D28 3.14018 0.00011 0.00000 0.00000 0.00000 3.14019 D29 -0.00423 0.00005 -0.00001 -0.00004 -0.00006 -0.00429 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001319 0.001800 YES RMS Displacement 0.000319 0.001200 YES Predicted change in Energy=-1.516235D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3997 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3959 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0857 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3755 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3987 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4232 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0925 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0977 -DE/DX = 0.0 ! ! R9 R(4,16) 1.098 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3958 -DE/DX = 0.0 ! ! R11 R(5,12) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.397 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0863 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3941 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0857 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.6079 -DE/DX = 0.0 ! ! A2 A(2,1,13) 120.2424 -DE/DX = 0.0 ! ! A3 A(5,1,13) 120.1486 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.7847 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9989 -DE/DX = 0.0001 ! ! A6 A(3,2,8) 117.0879 -DE/DX = 0.0 ! ! A7 A(2,3,4) 116.7693 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.1316 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.1955 -DE/DX = 0.0 ! ! A10 A(3,4,16) 112.333 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.5131 -DE/DX = 0.0 ! ! A12 A(14,4,16) 108.6016 -DE/DX = 0.0 ! ! A13 A(15,4,16) 108.9785 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.6284 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.3284 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0402 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.4355 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.2538 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.3103 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.4139 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.1002 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.4849 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.9066 -DE/DX = 0.0 ! ! A24 A(2,8,9) 118.5772 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.516 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -176.826 -DE/DX = -0.0005 ! ! D2 D(5,1,2,8) -1.0689 -DE/DX = 0.0004 ! ! D3 D(13,1,2,3) 2.8058 -DE/DX = -0.0005 ! ! D4 D(13,1,2,8) 178.563 -DE/DX = 0.0003 ! ! D5 D(2,1,5,6) 0.8094 -DE/DX = -0.0002 ! ! D6 D(2,1,5,12) -179.8199 -DE/DX = -0.0001 ! ! D7 D(13,1,5,6) -178.8228 -DE/DX = -0.0001 ! ! D8 D(13,1,5,12) 0.5479 -DE/DX = -0.0001 ! ! D9 D(1,2,3,4) -50.4 -DE/DX = 0.0027 ! ! D10 D(8,2,3,4) 133.7269 -DE/DX = 0.0019 ! ! D11 D(1,2,8,7) 0.5369 -DE/DX = -0.0004 ! ! D12 D(1,2,8,9) -179.3062 -DE/DX = -0.0003 ! ! D13 D(3,2,8,7) 176.5308 -DE/DX = 0.0004 ! ! D14 D(3,2,8,9) -3.3123 -DE/DX = 0.0005 ! ! D15 D(2,3,4,14) -170.792 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -51.773 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 70.6658 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) -0.0139 -DE/DX = -0.0001 ! ! D19 D(1,5,6,11) 179.782 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) -179.3801 -DE/DX = -0.0001 ! ! D21 D(12,5,6,11) 0.4157 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.5267 -DE/DX = 0.0001 ! ! D23 D(5,6,7,10) 179.8218 -DE/DX = 0.0001 ! ! D24 D(11,6,7,8) 179.6776 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.0261 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) 0.2654 -DE/DX = 0.0002 ! ! D27 D(6,7,8,9) -179.8962 -DE/DX = 0.0001 ! ! D28 D(10,7,8,2) 179.9191 -DE/DX = 0.0001 ! ! D29 D(10,7,8,9) -0.2425 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01516115 RMS(Int)= 0.00480508 Iteration 2 RMS(Cart)= 0.00020474 RMS(Int)= 0.00480279 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00480279 Iteration 1 RMS(Cart)= 0.00617966 RMS(Int)= 0.00196460 Iteration 2 RMS(Cart)= 0.00252530 RMS(Int)= 0.00218908 Iteration 3 RMS(Cart)= 0.00103258 RMS(Int)= 0.00238990 Iteration 4 RMS(Cart)= 0.00042232 RMS(Int)= 0.00248554 Iteration 5 RMS(Cart)= 0.00017275 RMS(Int)= 0.00252660 Iteration 6 RMS(Cart)= 0.00007067 RMS(Int)= 0.00254370 Iteration 7 RMS(Cart)= 0.00002891 RMS(Int)= 0.00255075 Iteration 8 RMS(Cart)= 0.00001183 RMS(Int)= 0.00255364 Iteration 9 RMS(Cart)= 0.00000484 RMS(Int)= 0.00255482 Iteration 10 RMS(Cart)= 0.00000198 RMS(Int)= 0.00255531 Iteration 11 RMS(Cart)= 0.00000081 RMS(Int)= 0.00255550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.107202 -0.676580 0.122248 2 6 0 0.161037 0.406725 0.966744 3 8 0 1.432300 0.733250 1.378226 4 6 0 2.246852 -0.333722 1.851310 5 6 0 -1.417088 -0.915732 -0.296866 6 6 0 -2.457502 -0.077907 0.108314 7 6 0 -2.179950 1.007422 0.943207 8 6 0 -0.877285 1.249131 1.376862 9 1 0 -0.641779 2.084839 2.028636 10 1 0 -2.981990 1.666690 1.265021 11 1 0 -3.474154 -0.267920 -0.223864 12 1 0 -1.620873 -1.758713 -0.952238 13 1 0 0.698828 -1.323122 -0.210938 14 1 0 3.136421 0.131528 2.282278 15 1 0 1.727990 -0.917260 2.622877 16 1 0 2.560639 -1.008631 1.043964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399527 0.000000 3 O 2.436219 1.375516 0.000000 4 C 2.940880 2.383557 1.423282 0.000000 5 C 1.395941 2.415798 3.693789 4.286939 0.000000 6 C 2.425390 2.797949 4.171476 5.023388 1.395917 7 C 2.793943 2.416942 3.648665 4.713798 2.412107 8 C 2.423932 1.398555 2.366498 3.534226 2.789155 9 H 3.397870 2.142007 2.559615 3.771614 3.874595 10 H 3.880883 3.399279 4.513322 5.629047 3.399605 11 H 3.409277 3.884239 5.257597 6.086098 2.157896 12 H 2.148659 3.398061 4.578516 4.984955 1.087041 13 H 1.085686 2.160677 2.700387 2.761912 2.156490 14 H 3.979931 3.264854 2.020745 1.092485 5.336963 15 H 3.111109 2.636485 2.088246 1.097748 4.291435 16 H 2.842040 2.786985 2.102150 1.098077 4.198662 6 7 8 9 10 6 C 0.000000 7 C 1.397147 0.000000 8 C 2.422258 1.394065 0.000000 9 H 3.414961 2.169091 1.085670 0.000000 10 H 2.157933 1.086953 2.148638 2.496907 0.000000 11 H 1.086291 2.159517 3.406978 4.316432 2.490325 12 H 2.156346 3.399526 3.876178 4.961565 4.301426 13 H 3.408065 3.879542 3.409066 4.292682 4.966473 14 H 6.005161 5.551946 4.263643 4.260816 6.389561 15 H 4.954380 4.668799 3.610160 3.870597 5.541162 16 H 5.188779 5.152456 4.126455 4.560112 6.158486 11 12 13 14 15 11 H 0.000000 12 H 2.487498 0.000000 13 H 4.304347 2.473920 0.000000 14 H 7.080961 6.055324 3.778094 0.000000 15 H 5.965558 4.970349 3.042105 1.788754 0.000000 16 H 6.210859 4.693878 2.267162 1.779019 1.787350 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9385077 1.5495712 1.2204320 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8336268807 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.76D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000082 0.003000 0.011110 Rot= 1.000000 0.000421 0.000805 0.000088 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.767891558 A.U. after 11 cycles NFock= 11 Conv=0.99D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000387924 -0.000926929 0.001146199 2 6 0.001377805 0.000477828 -0.002015897 3 8 -0.001519898 -0.000141475 0.003304888 4 6 0.000738120 -0.000091618 -0.001799250 5 6 -0.000193478 0.000215505 0.000000783 6 6 -0.000008150 -0.000182834 -0.000052925 7 6 0.000248643 -0.000018480 -0.000066281 8 6 -0.000073018 0.000521052 -0.000491152 9 1 -0.000006240 -0.000007961 -0.000001837 10 1 0.000016724 -0.000019348 0.000029827 11 1 0.000005509 -0.000002677 0.000004557 12 1 -0.000006777 -0.000009765 0.000022256 13 1 -0.000249583 -0.000022873 -0.000051384 14 1 -0.000053120 0.000039326 -0.000041700 15 1 -0.000038886 0.000030961 -0.000098677 16 1 0.000150272 0.000139287 0.000110593 ------------------------------------------------------------------- Cartesian Forces: Max 0.003304888 RMS 0.000741648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002522767 RMS 0.000476498 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 88 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00316 0.01800 0.01820 0.02034 0.02189 Eigenvalues --- 0.02310 0.02393 0.02555 0.02771 0.02860 Eigenvalues --- 0.09635 0.10036 0.11626 0.12534 0.13075 Eigenvalues --- 0.14109 0.15673 0.15964 0.18130 0.19250 Eigenvalues --- 0.20241 0.21132 0.21804 0.22557 0.26113 Eigenvalues --- 0.31590 0.33132 0.33681 0.34474 0.35175 Eigenvalues --- 0.35175 0.35269 0.35372 0.35530 0.37448 Eigenvalues --- 0.40154 0.42310 0.45794 0.47952 0.48309 Eigenvalues --- 0.498901000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.90071049D-05 EMin= 3.15952255D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02074677 RMS(Int)= 0.00040406 Iteration 2 RMS(Cart)= 0.00043594 RMS(Int)= 0.00001774 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00001774 Iteration 1 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64472 0.00029 0.00000 0.00032 0.00032 2.64505 R2 2.63795 0.00012 0.00000 0.00056 0.00056 2.63850 R3 2.05165 -0.00016 0.00000 -0.00019 -0.00019 2.05146 R4 2.59935 -0.00024 0.00000 -0.00221 -0.00221 2.59713 R5 2.64289 0.00014 0.00000 0.00104 0.00105 2.64394 R6 2.68961 -0.00023 0.00000 -0.00072 -0.00072 2.68889 R7 2.06450 -0.00004 0.00000 -0.00003 -0.00003 2.06446 R8 2.07444 -0.00007 0.00000 -0.00050 -0.00050 2.07394 R9 2.07507 -0.00012 0.00000 0.00027 0.00027 2.07533 R10 2.63790 -0.00026 0.00000 -0.00083 -0.00084 2.63706 R11 2.05421 -0.00001 0.00000 0.00001 0.00001 2.05422 R12 2.64022 -0.00006 0.00000 0.00027 0.00026 2.64049 R13 2.05279 -0.00001 0.00000 -0.00005 -0.00005 2.05274 R14 2.63440 -0.00016 0.00000 -0.00082 -0.00082 2.63358 R15 2.05404 -0.00001 0.00000 0.00000 0.00000 2.05405 R16 2.05162 -0.00001 0.00000 -0.00003 -0.00003 2.05159 A1 2.08705 0.00004 0.00000 0.00030 0.00030 2.08735 A2 2.09884 0.00019 0.00000 0.00120 0.00119 2.10004 A3 2.09727 -0.00023 0.00000 -0.00147 -0.00148 2.09579 A4 2.14289 0.00120 0.00000 0.00418 0.00411 2.14700 A5 2.09543 -0.00031 0.00000 -0.00141 -0.00146 2.09397 A6 2.04367 -0.00088 0.00000 -0.00373 -0.00380 2.03987 A7 2.03802 0.00115 0.00000 0.00395 0.00395 2.04197 A8 1.85238 -0.00013 0.00000 -0.00008 -0.00008 1.85230 A9 1.94080 -0.00005 0.00000 0.00061 0.00061 1.94141 A10 1.96050 0.00013 0.00000 -0.00093 -0.00093 1.95957 A11 1.91132 0.00008 0.00000 0.00061 0.00061 1.91193 A12 1.89558 -0.00009 0.00000 -0.00084 -0.00084 1.89474 A13 1.90193 0.00005 0.00000 0.00060 0.00060 1.90253 A14 2.10529 0.00011 0.00000 0.00066 0.00066 2.10595 A15 2.08263 -0.00005 0.00000 -0.00076 -0.00076 2.08187 A16 2.09522 -0.00006 0.00000 0.00009 0.00009 2.09531 A17 2.08476 -0.00010 0.00000 -0.00078 -0.00079 2.08397 A18 2.09879 0.00005 0.00000 0.00053 0.00054 2.09933 A19 2.09964 0.00005 0.00000 0.00025 0.00025 2.09989 A20 2.10158 0.00013 0.00000 0.00045 0.00044 2.10202 A21 2.09613 -0.00005 0.00000 -0.00005 -0.00005 2.09607 A22 2.08546 -0.00009 0.00000 -0.00039 -0.00038 2.08507 A23 2.09219 0.00012 0.00000 0.00074 0.00075 2.09295 A24 2.06992 -0.00006 0.00000 -0.00055 -0.00056 2.06936 A25 2.12106 -0.00007 0.00000 -0.00018 -0.00019 2.12087 D1 -3.09708 -0.00013 0.00000 0.01140 0.01143 -3.08565 D2 -0.00962 0.00015 0.00000 -0.01033 -0.01033 -0.01995 D3 0.03693 -0.00016 0.00000 0.01548 0.01552 0.05245 D4 3.12439 0.00012 0.00000 -0.00624 -0.00624 3.11815 D5 0.01048 -0.00008 0.00000 0.00446 0.00447 0.01495 D6 -3.14087 -0.00003 0.00000 0.00357 0.00357 -3.13730 D7 -3.12354 -0.00005 0.00000 0.00036 0.00038 -3.12316 D8 0.00829 0.00000 0.00000 -0.00053 -0.00051 0.00778 D9 -0.81682 0.00252 0.00000 0.00000 0.00000 -0.81682 D10 2.37740 0.00224 0.00000 0.02106 0.02107 2.39847 D11 0.00036 -0.00014 0.00000 0.01034 0.01034 0.01070 D12 -3.13711 -0.00014 0.00000 0.00809 0.00807 -3.12904 D13 3.09083 0.00018 0.00000 -0.00993 -0.00988 3.08095 D14 -0.04664 0.00019 0.00000 -0.01219 -0.01215 -0.05879 D15 -2.98002 0.00012 0.00000 0.04254 0.04254 -2.93749 D16 -0.90274 0.00011 0.00000 0.04356 0.04356 -0.85918 D17 1.23408 0.00024 0.00000 0.04412 0.04412 1.27820 D18 -0.00203 -0.00001 0.00000 0.00142 0.00142 -0.00061 D19 3.13840 0.00003 0.00000 -0.00030 -0.00030 3.13810 D20 -3.13379 -0.00005 0.00000 0.00232 0.00233 -3.13147 D21 0.00664 -0.00002 0.00000 0.00060 0.00060 0.00724 D22 -0.00736 0.00001 0.00000 -0.00144 -0.00145 -0.00881 D23 3.14143 0.00006 0.00000 -0.00229 -0.00229 3.13914 D24 3.13540 -0.00002 0.00000 0.00028 0.00028 3.13567 D25 0.00100 0.00003 0.00000 -0.00057 -0.00056 0.00044 D26 0.00819 0.00006 0.00000 -0.00443 -0.00443 0.00376 D27 -3.13765 0.00006 0.00000 -0.00211 -0.00209 -3.13974 D28 -3.14056 0.00002 0.00000 -0.00359 -0.00359 3.13904 D29 -0.00321 0.00001 0.00000 -0.00126 -0.00125 -0.00446 Item Value Threshold Converged? Maximum Force 0.001204 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.087422 0.001800 NO RMS Displacement 0.020760 0.001200 NO Predicted change in Energy=-3.479173D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113806 -0.684917 0.129389 2 6 0 0.157647 0.395963 0.976245 3 8 0 1.427845 0.728595 1.382173 4 6 0 2.255267 -0.331047 1.848193 5 6 0 -1.424207 -0.918461 -0.292251 6 6 0 -2.461513 -0.075089 0.107829 7 6 0 -2.179845 1.011942 0.939355 8 6 0 -0.877510 1.248333 1.375528 9 1 0 -0.639224 2.086467 2.023138 10 1 0 -2.978835 1.677402 1.255974 11 1 0 -3.478247 -0.260664 -0.226514 12 1 0 -1.629870 -1.761737 -0.946666 13 1 0 0.688594 -1.337002 -0.201415 14 1 0 3.121824 0.143235 2.314689 15 1 0 1.731222 -0.948130 2.589175 16 1 0 2.606901 -0.974888 1.030937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399698 0.000000 3 O 2.438067 1.374345 0.000000 4 C 2.948223 2.385130 1.422900 0.000000 5 C 1.396236 2.416414 3.694684 4.297102 0.000000 6 C 2.425713 2.799293 4.170967 5.034123 1.395473 7 C 2.793544 2.417573 3.645792 4.722269 2.411285 8 C 2.423543 1.399111 2.363225 3.540077 2.788433 9 H 3.397487 2.142146 2.554883 3.775322 3.873863 10 H 3.880481 3.399685 4.509433 5.637412 3.398878 11 H 3.409710 3.885553 5.257019 6.097750 2.157800 12 H 2.148461 3.398305 4.579833 4.995238 1.087047 13 H 1.085584 2.161471 2.705723 2.768990 2.155773 14 H 3.991325 3.262154 2.020346 1.092467 5.346937 15 H 3.086091 2.623788 2.088132 1.097483 4.273199 16 H 2.880819 2.807324 2.101284 1.098219 4.243094 6 7 8 9 10 6 C 0.000000 7 C 1.397286 0.000000 8 C 2.422307 1.393629 0.000000 9 H 3.414889 2.168572 1.085655 0.000000 10 H 2.158027 1.086954 2.148013 2.495928 0.000000 11 H 1.086265 2.159774 3.406970 4.316249 2.490638 12 H 2.156009 3.398947 3.875455 4.960825 4.301047 13 H 3.407526 3.879025 3.409309 4.293236 4.965949 14 H 6.007625 5.545619 4.254167 4.243422 6.379074 15 H 4.949576 4.675492 3.619788 3.892067 5.554770 16 H 5.229779 5.183513 4.147598 4.570960 6.187546 11 12 13 14 15 11 H 0.000000 12 H 2.487637 0.000000 13 H 4.303684 2.472059 0.000000 14 H 7.083911 6.069922 3.800328 0.000000 15 H 5.961483 4.945813 3.004278 1.788909 0.000000 16 H 6.254624 4.741337 2.308619 1.778585 1.787634 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9527744 1.5464797 1.2176475 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7675801585 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.76D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.003705 -0.006032 0.003227 Rot= 1.000000 0.000741 -0.000103 0.000486 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.767923281 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000243259 -0.001451286 0.001909174 2 6 0.000767158 0.002132741 -0.003921329 3 8 -0.001261758 -0.000343289 0.004076460 4 6 0.000775733 -0.000335664 -0.002097694 5 6 0.000002026 0.000003747 0.000006682 6 6 -0.000002877 -0.000002551 0.000003561 7 6 0.000006060 -0.000009817 0.000006540 8 6 -0.000045373 -0.000002623 -0.000016477 9 1 0.000005953 -0.000000493 -0.000000896 10 1 -0.000000273 0.000000321 -0.000004058 11 1 0.000003112 -0.000007502 -0.000005537 12 1 -0.000008270 -0.000002050 0.000003619 13 1 0.000029084 0.000000554 0.000002164 14 1 0.000016992 -0.000011012 0.000015171 15 1 0.000002949 0.000017138 0.000016692 16 1 -0.000047256 0.000011786 0.000005927 ------------------------------------------------------------------- Cartesian Forces: Max 0.004076460 RMS 0.001018309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003138239 RMS 0.000488381 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 88 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.17D-05 DEPred=-3.48D-05 R= 9.12D-01 TightC=F SS= 1.41D+00 RLast= 8.48D-02 DXNew= 6.1328D-01 2.5432D-01 Trust test= 9.12D-01 RLast= 8.48D-02 DXMaxT set to 3.65D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00345 0.01800 0.01820 0.02031 0.02189 Eigenvalues --- 0.02312 0.02368 0.02544 0.02770 0.02856 Eigenvalues --- 0.09641 0.10042 0.11628 0.12546 0.13078 Eigenvalues --- 0.14111 0.15673 0.15964 0.18126 0.19241 Eigenvalues --- 0.20230 0.21160 0.21788 0.22585 0.26301 Eigenvalues --- 0.31622 0.33123 0.33675 0.34476 0.35175 Eigenvalues --- 0.35175 0.35269 0.35373 0.35547 0.37449 Eigenvalues --- 0.40143 0.42311 0.45811 0.47975 0.48303 Eigenvalues --- 0.499271000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.91531418D-07 EMin= 3.45179150D-03 Quartic linear search produced a step of -0.07373. Iteration 1 RMS(Cart)= 0.00313170 RMS(Int)= 0.00001090 Iteration 2 RMS(Cart)= 0.00001119 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000130 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64505 -0.00001 -0.00002 0.00008 0.00005 2.64510 R2 2.63850 0.00000 -0.00004 0.00000 -0.00004 2.63847 R3 2.05146 0.00002 0.00001 0.00002 0.00003 2.05149 R4 2.59713 -0.00004 0.00016 -0.00019 -0.00003 2.59710 R5 2.64394 0.00000 -0.00008 0.00011 0.00003 2.64397 R6 2.68889 0.00000 0.00005 -0.00004 0.00002 2.68891 R7 2.06446 0.00001 0.00000 0.00001 0.00001 2.06447 R8 2.07394 0.00000 0.00004 0.00001 0.00005 2.07399 R9 2.07533 -0.00003 -0.00002 -0.00014 -0.00016 2.07518 R10 2.63706 0.00001 0.00006 -0.00006 0.00000 2.63706 R11 2.05422 0.00000 0.00000 0.00000 0.00000 2.05422 R12 2.64049 0.00002 -0.00002 -0.00001 -0.00003 2.64046 R13 2.05274 0.00000 0.00000 -0.00001 0.00000 2.05274 R14 2.63358 0.00000 0.00006 -0.00006 0.00000 2.63358 R15 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R16 2.05159 0.00000 0.00000 0.00001 0.00001 2.05160 A1 2.08735 -0.00003 -0.00002 0.00005 0.00003 2.08738 A2 2.10004 -0.00001 -0.00009 0.00000 -0.00009 2.09995 A3 2.09579 0.00004 0.00011 -0.00005 0.00006 2.09585 A4 2.14700 -0.00008 -0.00030 0.00018 -0.00012 2.14688 A5 2.09397 0.00006 0.00011 -0.00019 -0.00007 2.09390 A6 2.03987 0.00009 0.00028 -0.00007 0.00021 2.04009 A7 2.04197 -0.00008 -0.00029 0.00018 -0.00011 2.04186 A8 1.85230 0.00005 0.00001 0.00015 0.00015 1.85246 A9 1.94141 -0.00001 -0.00004 -0.00015 -0.00019 1.94122 A10 1.95957 -0.00004 0.00007 -0.00006 0.00001 1.95958 A11 1.91193 -0.00002 -0.00005 -0.00008 -0.00012 1.91181 A12 1.89474 0.00002 0.00006 0.00012 0.00018 1.89492 A13 1.90253 0.00001 -0.00004 0.00003 -0.00002 1.90251 A14 2.10595 0.00000 -0.00005 0.00008 0.00003 2.10598 A15 2.08187 0.00001 0.00006 0.00000 0.00006 2.08193 A16 2.09531 -0.00001 -0.00001 -0.00008 -0.00008 2.09523 A17 2.08397 0.00001 0.00006 -0.00008 -0.00002 2.08394 A18 2.09933 -0.00001 -0.00004 -0.00003 -0.00007 2.09926 A19 2.09989 0.00000 -0.00002 0.00011 0.00009 2.09998 A20 2.10202 0.00000 -0.00003 0.00004 0.00001 2.10203 A21 2.09607 0.00000 0.00000 0.00001 0.00001 2.09609 A22 2.08507 0.00000 0.00003 -0.00005 -0.00002 2.08505 A23 2.09295 -0.00003 -0.00006 0.00009 0.00004 2.09298 A24 2.06936 0.00001 0.00004 -0.00010 -0.00006 2.06930 A25 2.12087 0.00002 0.00001 0.00001 0.00002 2.12090 D1 -3.08565 -0.00055 -0.00084 0.00072 -0.00013 -3.08577 D2 -0.01995 0.00046 0.00076 -0.00051 0.00025 -0.01970 D3 0.05245 -0.00061 -0.00114 0.00064 -0.00050 0.05195 D4 3.11815 0.00040 0.00046 -0.00059 -0.00013 3.11802 D5 0.01495 -0.00019 -0.00033 0.00011 -0.00022 0.01473 D6 -3.13730 -0.00012 -0.00026 0.00007 -0.00020 -3.13749 D7 -3.12316 -0.00013 -0.00003 0.00018 0.00015 -3.12300 D8 0.00778 -0.00007 0.00004 0.00014 0.00018 0.00796 D9 -0.81682 0.00314 0.00000 0.00000 0.00000 -0.81681 D10 2.39847 0.00216 -0.00155 0.00120 -0.00035 2.39812 D11 0.01070 -0.00045 -0.00076 0.00063 -0.00013 0.01057 D12 -3.12904 -0.00039 -0.00059 0.00035 -0.00024 -3.12929 D13 3.08095 0.00049 0.00073 -0.00051 0.00021 3.08116 D14 -0.05879 0.00055 0.00090 -0.00080 0.00010 -0.05869 D15 -2.93749 -0.00002 -0.00314 -0.00462 -0.00776 -2.94524 D16 -0.85918 -0.00002 -0.00321 -0.00470 -0.00791 -0.86710 D17 1.27820 -0.00005 -0.00325 -0.00482 -0.00807 1.27012 D18 -0.00061 -0.00009 -0.00010 0.00018 0.00008 -0.00053 D19 3.13810 0.00003 0.00002 -0.00001 0.00001 3.13811 D20 -3.13147 -0.00015 -0.00017 0.00022 0.00005 -3.13142 D21 0.00724 -0.00003 -0.00004 0.00003 -0.00001 0.00723 D22 -0.00881 0.00010 0.00011 -0.00006 0.00005 -0.00876 D23 3.13914 0.00015 0.00017 -0.00019 -0.00002 3.13912 D24 3.13567 -0.00002 -0.00002 0.00013 0.00011 3.13578 D25 0.00044 0.00003 0.00004 0.00000 0.00004 0.00048 D26 0.00376 0.00017 0.00033 -0.00035 -0.00002 0.00374 D27 -3.13974 0.00011 0.00015 -0.00005 0.00010 -3.13964 D28 3.13904 0.00012 0.00026 -0.00022 0.00005 3.13909 D29 -0.00446 0.00006 0.00009 0.00007 0.00016 -0.00430 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.012794 0.001800 NO RMS Displacement 0.003132 0.001200 NO Predicted change in Energy=-3.947201D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113354 -0.684318 0.129036 2 6 0 0.157667 0.396261 0.976464 3 8 0 1.427722 0.728754 1.382894 4 6 0 2.254936 -0.331170 1.848667 5 6 0 -1.423569 -0.917965 -0.293060 6 6 0 -2.461239 -0.075176 0.107301 7 6 0 -2.180077 1.011436 0.939517 8 6 0 -0.877898 1.248021 1.376046 9 1 0 -0.640002 2.085795 2.024274 10 1 0 -2.979327 1.676474 1.256367 11 1 0 -3.477807 -0.260918 -0.227445 12 1 0 -1.628895 -1.760874 -0.948055 13 1 0 0.689391 -1.335845 -0.202087 14 1 0 3.125332 0.142569 2.308533 15 1 0 1.733232 -0.943681 2.595111 16 1 0 2.600130 -0.979362 1.032217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399727 0.000000 3 O 2.438001 1.374328 0.000000 4 C 2.947990 2.385044 1.422908 0.000000 5 C 1.396216 2.416441 3.694640 4.296827 0.000000 6 C 2.425714 2.799350 4.171026 5.033905 1.395472 7 C 2.793529 2.417613 3.645916 4.722128 2.411253 8 C 2.423529 1.399127 2.363380 3.540038 2.788399 9 H 3.397471 2.142127 2.555075 3.775344 3.873834 10 H 3.880466 3.399709 4.509575 5.637284 3.398857 11 H 3.409676 3.885608 5.257077 6.097502 2.157756 12 H 2.148479 3.398353 4.579790 4.994983 1.087048 13 H 1.085602 2.161459 2.705525 2.768736 2.155806 14 H 3.990368 3.262791 2.020470 1.092471 5.346542 15 H 3.091711 2.626380 2.088025 1.097508 4.278737 16 H 2.875028 2.803761 2.101232 1.098136 4.236778 6 7 8 9 10 6 C 0.000000 7 C 1.397269 0.000000 8 C 2.422299 1.393629 0.000000 9 H 3.414891 2.168589 1.085661 0.000000 10 H 2.158019 1.086955 2.147999 2.495930 0.000000 11 H 1.086263 2.159812 3.406994 4.316299 2.490717 12 H 2.155958 3.398887 3.875422 4.960798 4.300990 13 H 3.407562 3.879026 3.409291 4.293203 4.965950 14 H 6.008544 5.547657 4.256454 4.246724 6.381753 15 H 4.953493 4.677336 3.620453 3.890478 5.555688 16 H 5.224029 5.179021 4.144410 4.569225 6.183369 11 12 13 14 15 11 H 0.000000 12 H 2.487494 0.000000 13 H 4.303680 2.472159 0.000000 14 H 7.084873 6.068866 3.797727 0.000000 15 H 5.965562 4.952346 3.011265 1.788857 0.000000 16 H 6.248539 4.734648 2.302501 1.778637 1.787575 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9525841 1.5465324 1.2177042 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7699122864 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.76D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000332 0.000686 0.000113 Rot= 1.000000 -0.000162 0.000080 -0.000062 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.767923651 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000225287 -0.001416589 0.001884380 2 6 0.000700175 0.002058096 -0.003886760 3 8 -0.001193426 -0.000310791 0.004040613 4 6 0.000728732 -0.000318263 -0.002046063 5 6 0.000000645 -0.000005239 -0.000000865 6 6 0.000000792 -0.000003177 0.000000232 7 6 -0.000002213 0.000000484 0.000002047 8 6 0.000000380 -0.000005958 0.000000470 9 1 0.000000036 0.000002779 -0.000005031 10 1 -0.000000842 -0.000000240 -0.000003270 11 1 -0.000001102 -0.000002110 0.000001036 12 1 -0.000000711 -0.000005074 0.000004984 13 1 -0.000004487 -0.000002860 0.000002308 14 1 -0.000005631 0.000007374 -0.000001115 15 1 -0.000000722 0.000001865 0.000004800 16 1 0.000003661 -0.000000295 0.000002233 ------------------------------------------------------------------- Cartesian Forces: Max 0.004040613 RMS 0.001001122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003101106 RMS 0.000482102 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 88 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.70D-07 DEPred=-3.95D-07 R= 9.37D-01 Trust test= 9.37D-01 RLast= 1.37D-02 DXMaxT set to 3.65D-01 ITU= 0 1 0 Eigenvalues --- 0.00372 0.01799 0.01819 0.02030 0.02190 Eigenvalues --- 0.02309 0.02366 0.02544 0.02770 0.02855 Eigenvalues --- 0.09654 0.10018 0.11628 0.12568 0.13077 Eigenvalues --- 0.14120 0.15682 0.15964 0.18147 0.19375 Eigenvalues --- 0.20236 0.21179 0.21777 0.22556 0.26137 Eigenvalues --- 0.31646 0.33135 0.33670 0.34489 0.35175 Eigenvalues --- 0.35175 0.35270 0.35372 0.35560 0.37481 Eigenvalues --- 0.40067 0.42312 0.45795 0.47953 0.48301 Eigenvalues --- 0.499221000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.16204533D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93040 0.06960 Iteration 1 RMS(Cart)= 0.00025934 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64510 -0.00001 0.00000 0.00000 0.00000 2.64510 R2 2.63847 0.00000 0.00000 0.00000 0.00001 2.63847 R3 2.05149 0.00000 0.00000 0.00000 -0.00001 2.05148 R4 2.59710 0.00000 0.00000 0.00002 0.00002 2.59712 R5 2.64397 -0.00002 0.00000 -0.00001 -0.00001 2.64396 R6 2.68891 -0.00001 0.00000 -0.00001 -0.00001 2.68889 R7 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R8 2.07399 0.00000 0.00000 0.00001 0.00001 2.07400 R9 2.07518 0.00000 0.00001 0.00000 0.00001 2.07518 R10 2.63706 0.00001 0.00000 0.00000 0.00000 2.63706 R11 2.05422 0.00000 0.00000 0.00000 0.00000 2.05422 R12 2.64046 0.00001 0.00000 0.00000 0.00000 2.64046 R13 2.05274 0.00000 0.00000 0.00000 0.00000 2.05274 R14 2.63358 0.00000 0.00000 0.00000 0.00000 2.63358 R15 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R16 2.05160 0.00000 0.00000 0.00000 0.00000 2.05160 A1 2.08738 -0.00003 0.00000 0.00000 0.00000 2.08738 A2 2.09995 0.00002 0.00001 0.00001 0.00002 2.09997 A3 2.09585 0.00001 0.00000 -0.00002 -0.00002 2.09583 A4 2.14688 0.00000 0.00001 -0.00002 -0.00001 2.14687 A5 2.09390 0.00006 0.00001 0.00000 0.00000 2.09390 A6 2.04009 0.00000 -0.00001 0.00004 0.00002 2.04011 A7 2.04186 -0.00001 0.00001 -0.00007 -0.00006 2.04180 A8 1.85246 -0.00001 -0.00001 -0.00003 -0.00004 1.85242 A9 1.94122 0.00000 0.00001 0.00000 0.00001 1.94123 A10 1.95958 0.00001 0.00000 0.00003 0.00003 1.95960 A11 1.91181 0.00000 0.00001 -0.00002 -0.00002 1.91179 A12 1.89492 0.00000 -0.00001 0.00002 0.00001 1.89493 A13 1.90251 0.00000 0.00000 0.00001 0.00001 1.90252 A14 2.10598 0.00000 0.00000 0.00000 -0.00001 2.10597 A15 2.08193 0.00000 0.00000 0.00001 0.00001 2.08194 A16 2.09523 0.00000 0.00001 0.00000 0.00000 2.09523 A17 2.08394 0.00001 0.00000 0.00000 0.00000 2.08395 A18 2.09926 -0.00001 0.00000 0.00000 0.00001 2.09927 A19 2.09998 -0.00001 -0.00001 -0.00001 -0.00001 2.09997 A20 2.10203 0.00000 0.00000 0.00000 0.00000 2.10203 A21 2.09609 0.00000 0.00000 0.00000 0.00000 2.09608 A22 2.08505 0.00000 0.00000 0.00001 0.00001 2.08506 A23 2.09298 -0.00003 0.00000 0.00001 0.00000 2.09299 A24 2.06930 0.00001 0.00000 -0.00001 0.00000 2.06930 A25 2.12090 0.00002 0.00000 0.00000 0.00000 2.12089 D1 -3.08577 -0.00054 0.00001 -0.00013 -0.00012 -3.08589 D2 -0.01970 0.00045 -0.00002 0.00008 0.00006 -0.01964 D3 0.05195 -0.00059 0.00003 -0.00013 -0.00009 0.05186 D4 3.11802 0.00040 0.00001 0.00008 0.00009 3.11811 D5 0.01473 -0.00018 0.00002 -0.00004 -0.00002 0.01471 D6 -3.13749 -0.00012 0.00001 0.00000 0.00002 -3.13748 D7 -3.12300 -0.00013 -0.00001 -0.00004 -0.00005 -3.12305 D8 0.00796 -0.00007 -0.00001 0.00000 -0.00001 0.00795 D9 -0.81681 0.00310 0.00000 0.00000 0.00000 -0.81681 D10 2.39812 0.00214 0.00002 -0.00020 -0.00017 2.39795 D11 0.01057 -0.00045 0.00001 -0.00007 -0.00006 0.01051 D12 -3.12929 -0.00038 0.00002 -0.00005 -0.00003 -3.12932 D13 3.08116 0.00048 -0.00001 0.00012 0.00011 3.08127 D14 -0.05869 0.00055 -0.00001 0.00014 0.00014 -0.05856 D15 -2.94524 0.00000 0.00054 0.00012 0.00066 -2.94458 D16 -0.86710 0.00000 0.00055 0.00007 0.00062 -0.86647 D17 1.27012 0.00000 0.00056 0.00009 0.00066 1.27078 D18 -0.00053 -0.00009 -0.00001 -0.00001 -0.00002 -0.00055 D19 3.13811 0.00003 0.00000 -0.00001 -0.00001 3.13810 D20 -3.13142 -0.00015 0.00000 -0.00005 -0.00006 -3.13147 D21 0.00723 -0.00003 0.00000 -0.00005 -0.00005 0.00718 D22 -0.00876 0.00009 0.00000 0.00002 0.00002 -0.00874 D23 3.13912 0.00015 0.00000 0.00001 0.00001 3.13914 D24 3.13578 -0.00003 -0.00001 0.00002 0.00001 3.13579 D25 0.00048 0.00003 0.00000 0.00001 0.00000 0.00048 D26 0.00374 0.00017 0.00000 0.00002 0.00002 0.00376 D27 -3.13964 0.00011 -0.00001 0.00000 -0.00001 -3.13965 D28 3.13909 0.00012 0.00000 0.00003 0.00003 3.13911 D29 -0.00430 0.00005 -0.00001 0.00001 0.00000 -0.00430 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001023 0.001800 YES RMS Displacement 0.000259 0.001200 YES Predicted change in Energy=-8.479396D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3997 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3962 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0856 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3743 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3991 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4229 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0925 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0975 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0981 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3955 -DE/DX = 0.0 ! ! R11 R(5,12) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3973 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0863 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3936 -DE/DX = 0.0 ! ! R15 R(7,10) 1.087 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0857 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.5981 -DE/DX = 0.0 ! ! A2 A(2,1,13) 120.3182 -DE/DX = 0.0 ! ! A3 A(5,1,13) 120.0833 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.0072 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9714 -DE/DX = 0.0001 ! ! A6 A(3,2,8) 116.8883 -DE/DX = 0.0 ! ! A7 A(2,3,4) 116.99 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.1379 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.2235 -DE/DX = 0.0 ! ! A10 A(3,4,16) 112.2756 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.5386 -DE/DX = 0.0 ! ! A12 A(14,4,16) 108.5711 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.006 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.6635 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.2859 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0478 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.401 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.2787 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.32 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.4375 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0969 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.4646 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.9191 -DE/DX = 0.0 ! ! A24 A(2,8,9) 118.5624 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.5184 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -176.8018 -DE/DX = -0.0005 ! ! D2 D(5,1,2,8) -1.1287 -DE/DX = 0.0005 ! ! D3 D(13,1,2,3) 2.9765 -DE/DX = -0.0006 ! ! D4 D(13,1,2,8) 178.6495 -DE/DX = 0.0004 ! ! D5 D(2,1,5,6) 0.8438 -DE/DX = -0.0002 ! ! D6 D(2,1,5,12) -179.7652 -DE/DX = -0.0001 ! ! D7 D(13,1,5,6) -178.9349 -DE/DX = -0.0001 ! ! D8 D(13,1,5,12) 0.456 -DE/DX = -0.0001 ! ! D9 D(1,2,3,4) -46.8 -DE/DX = 0.0031 ! ! D10 D(8,2,3,4) 137.4024 -DE/DX = 0.0021 ! ! D11 D(1,2,8,7) 0.6055 -DE/DX = -0.0004 ! ! D12 D(1,2,8,9) -179.2948 -DE/DX = -0.0004 ! ! D13 D(3,2,8,7) 176.5375 -DE/DX = 0.0005 ! ! D14 D(3,2,8,9) -3.3628 -DE/DX = 0.0005 ! ! D15 D(2,3,4,14) -168.75 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -49.681 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 72.7727 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) -0.0305 -DE/DX = -0.0001 ! ! D19 D(1,5,6,11) 179.8006 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) -179.4169 -DE/DX = -0.0002 ! ! D21 D(12,5,6,11) 0.4143 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.5019 -DE/DX = 0.0001 ! ! D23 D(5,6,7,10) 179.8585 -DE/DX = 0.0001 ! ! D24 D(11,6,7,8) 179.667 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.0275 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) 0.2145 -DE/DX = 0.0002 ! ! D27 D(6,7,8,9) -179.8882 -DE/DX = 0.0001 ! ! D28 D(10,7,8,2) 179.8564 -DE/DX = 0.0001 ! ! D29 D(10,7,8,9) -0.2463 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01502287 RMS(Int)= 0.00480466 Iteration 2 RMS(Cart)= 0.00020840 RMS(Int)= 0.00480236 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00480236 Iteration 1 RMS(Cart)= 0.00612188 RMS(Int)= 0.00196411 Iteration 2 RMS(Cart)= 0.00250120 RMS(Int)= 0.00218852 Iteration 3 RMS(Cart)= 0.00102254 RMS(Int)= 0.00238925 Iteration 4 RMS(Cart)= 0.00041815 RMS(Int)= 0.00248482 Iteration 5 RMS(Cart)= 0.00017101 RMS(Int)= 0.00252584 Iteration 6 RMS(Cart)= 0.00006994 RMS(Int)= 0.00254293 Iteration 7 RMS(Cart)= 0.00002861 RMS(Int)= 0.00254997 Iteration 8 RMS(Cart)= 0.00001170 RMS(Int)= 0.00255285 Iteration 9 RMS(Cart)= 0.00000479 RMS(Int)= 0.00255403 Iteration 10 RMS(Cart)= 0.00000196 RMS(Int)= 0.00255452 Iteration 11 RMS(Cart)= 0.00000080 RMS(Int)= 0.00255472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.111476 -0.685469 0.151532 2 6 0 0.153681 0.405178 0.987635 3 8 0 1.419151 0.732964 1.411870 4 6 0 2.256142 -0.337592 1.833949 5 6 0 -1.418351 -0.921395 -0.279560 6 6 0 -2.458377 -0.073633 0.104310 7 6 0 -2.183496 1.019114 0.930794 8 6 0 -0.884792 1.258286 1.376208 9 1 0 -0.651796 2.099524 2.021726 10 1 0 -2.985152 1.686278 1.236929 11 1 0 -3.472378 -0.261591 -0.236933 12 1 0 -1.619376 -1.770721 -0.927568 13 1 0 0.693015 -1.342248 -0.164658 14 1 0 3.120024 0.124821 2.317083 15 1 0 1.738701 -0.987534 2.551252 16 1 0 2.610725 -0.945982 0.991210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399603 0.000000 3 O 2.437872 1.374348 0.000000 4 C 2.925263 2.385015 1.422953 0.000000 5 C 1.396218 2.415960 3.694490 4.278977 0.000000 6 C 2.425802 2.798637 4.170795 5.028719 1.395604 7 C 2.793943 2.417136 3.645872 4.729348 2.411634 8 C 2.424053 1.399002 2.363342 3.552720 2.788774 9 H 3.397905 2.142182 2.555040 3.798802 3.874206 10 H 3.880887 3.399358 4.509689 5.650102 3.399200 11 H 3.409727 3.884900 5.256876 6.091820 2.157819 12 H 2.148486 3.397981 4.579744 4.969857 1.087051 13 H 1.085606 2.161518 2.705406 2.728943 2.155965 14 H 3.973509 3.262702 2.020450 1.092491 5.332351 15 H 3.045168 2.626182 2.088160 1.097585 4.240854 16 H 2.860648 2.804053 2.101348 1.098215 4.224797 6 7 8 9 10 6 C 0.000000 7 C 1.397402 0.000000 8 C 2.422375 1.393639 0.000000 9 H 3.415089 2.168761 1.085662 0.000000 10 H 2.158149 1.086958 2.148043 2.496243 0.000000 11 H 1.086266 2.159863 3.407030 4.316490 2.490754 12 H 2.156108 3.399253 3.875807 4.961184 4.301307 13 H 3.407785 3.879480 3.409769 4.293552 4.966420 14 H 6.004524 5.554177 4.267147 4.267706 6.393595 15 H 4.943500 4.694267 3.647896 3.940152 5.584935 16 H 5.219519 5.181680 4.150381 4.580514 6.188942 11 12 13 14 15 11 H 0.000000 12 H 2.487582 0.000000 13 H 4.303898 2.472402 0.000000 14 H 7.080401 6.048368 3.768515 0.000000 15 H 5.954520 4.898188 2.931799 1.788916 0.000000 16 H 6.243466 4.717590 2.273911 1.778747 1.787703 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9529346 1.5505973 1.2172312 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8606754543 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.76D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000124 0.002384 0.011146 Rot= 1.000000 0.000395 0.000826 0.000124 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.768243536 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000384893 -0.001105594 0.001403166 2 6 0.001513818 0.000804002 -0.002520937 3 8 -0.001670043 -0.000390099 0.003794318 4 6 0.000815409 0.000030271 -0.002040964 5 6 -0.000217267 0.000221110 -0.000005444 6 6 0.000003196 -0.000194682 -0.000054442 7 6 0.000255728 -0.000017512 -0.000039506 8 6 -0.000099169 0.000507993 -0.000488947 9 1 -0.000006838 -0.000000649 -0.000008539 10 1 0.000016540 -0.000017640 0.000026249 11 1 0.000006641 -0.000002833 0.000000629 12 1 -0.000007121 -0.000009977 0.000023761 13 1 -0.000229534 -0.000012168 -0.000043044 14 1 -0.000056286 0.000043382 -0.000035511 15 1 -0.000029724 0.000020077 -0.000080917 16 1 0.000089545 0.000124322 0.000070126 ------------------------------------------------------------------- Cartesian Forces: Max 0.003794318 RMS 0.000861353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002923553 RMS 0.000518364 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 89 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00372 0.01799 0.01819 0.02030 0.02190 Eigenvalues --- 0.02309 0.02365 0.02543 0.02770 0.02855 Eigenvalues --- 0.09654 0.10018 0.11627 0.12567 0.13076 Eigenvalues --- 0.14120 0.15682 0.15964 0.18144 0.19377 Eigenvalues --- 0.20235 0.21178 0.21779 0.22556 0.26147 Eigenvalues --- 0.31645 0.33136 0.33670 0.34489 0.35175 Eigenvalues --- 0.35175 0.35270 0.35372 0.35560 0.37481 Eigenvalues --- 0.40065 0.42314 0.45793 0.47953 0.48302 Eigenvalues --- 0.499231000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.72556534D-05 EMin= 3.71515297D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01579800 RMS(Int)= 0.00020745 Iteration 2 RMS(Cart)= 0.00023673 RMS(Int)= 0.00001730 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001730 Iteration 1 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64487 0.00027 0.00000 0.00033 0.00034 2.64520 R2 2.63847 0.00013 0.00000 0.00053 0.00053 2.63900 R3 2.05150 -0.00015 0.00000 -0.00016 -0.00016 2.05134 R4 2.59714 -0.00030 0.00000 -0.00232 -0.00232 2.59482 R5 2.64373 0.00015 0.00000 0.00111 0.00112 2.64485 R6 2.68899 -0.00029 0.00000 -0.00080 -0.00080 2.68819 R7 2.06451 -0.00004 0.00000 -0.00004 -0.00004 2.06447 R8 2.07413 -0.00005 0.00000 -0.00042 -0.00042 2.07372 R9 2.07533 -0.00009 0.00000 0.00017 0.00017 2.07550 R10 2.63731 -0.00026 0.00000 -0.00084 -0.00084 2.63647 R11 2.05423 -0.00001 0.00000 0.00001 0.00001 2.05424 R12 2.64071 -0.00005 0.00000 0.00024 0.00024 2.64094 R13 2.05274 -0.00001 0.00000 -0.00006 -0.00006 2.05268 R14 2.63360 -0.00017 0.00000 -0.00086 -0.00086 2.63273 R15 2.05405 -0.00001 0.00000 0.00001 0.00001 2.05406 R16 2.05160 -0.00001 0.00000 -0.00002 -0.00002 2.05159 A1 2.08685 0.00003 0.00000 0.00020 0.00021 2.08706 A2 2.10022 0.00017 0.00000 0.00102 0.00101 2.10124 A3 2.09610 -0.00020 0.00000 -0.00120 -0.00121 2.09489 A4 2.14683 0.00109 0.00000 0.00387 0.00379 2.15062 A5 2.09495 -0.00027 0.00000 -0.00133 -0.00138 2.09358 A6 2.04016 -0.00079 0.00000 -0.00352 -0.00359 2.03657 A7 2.04175 0.00101 0.00000 0.00390 0.00390 2.04565 A8 1.85236 -0.00011 0.00000 0.00022 0.00022 1.85258 A9 1.94127 -0.00002 0.00000 0.00054 0.00054 1.94181 A10 1.95960 0.00004 0.00000 -0.00128 -0.00128 1.95832 A11 1.91178 0.00008 0.00000 0.00060 0.00060 1.91238 A12 1.89497 -0.00004 0.00000 -0.00049 -0.00049 1.89448 A13 1.90252 0.00005 0.00000 0.00041 0.00041 1.90293 A14 2.10593 0.00010 0.00000 0.00070 0.00070 2.10663 A15 2.08193 -0.00005 0.00000 -0.00073 -0.00073 2.08121 A16 2.09528 -0.00006 0.00000 0.00002 0.00002 2.09530 A17 2.08416 -0.00009 0.00000 -0.00076 -0.00077 2.08339 A18 2.09916 0.00004 0.00000 0.00042 0.00042 2.09958 A19 2.09986 0.00004 0.00000 0.00034 0.00035 2.10021 A20 2.10196 0.00013 0.00000 0.00044 0.00044 2.10240 A21 2.09610 -0.00005 0.00000 -0.00002 -0.00002 2.09608 A22 2.08510 -0.00008 0.00000 -0.00041 -0.00041 2.08469 A23 2.09244 0.00011 0.00000 0.00069 0.00070 2.09314 A24 2.06957 -0.00005 0.00000 -0.00055 -0.00055 2.06902 A25 2.12117 -0.00006 0.00000 -0.00013 -0.00014 2.12103 D1 -3.09670 -0.00021 0.00000 0.01156 0.01159 -3.08510 D2 -0.01055 0.00021 0.00000 -0.01024 -0.01024 -0.02079 D3 0.03995 -0.00024 0.00000 0.01510 0.01513 0.05508 D4 3.12610 0.00017 0.00000 -0.00670 -0.00670 3.11940 D5 0.01101 -0.00010 0.00000 0.00426 0.00427 0.01528 D6 -3.13990 -0.00005 0.00000 0.00326 0.00326 -3.13664 D7 -3.12565 -0.00007 0.00000 0.00071 0.00073 -3.12492 D8 0.00662 -0.00001 0.00000 -0.00029 -0.00028 0.00635 D9 -0.75398 0.00292 0.00000 0.00000 0.00000 -0.75398 D10 2.44142 0.00250 0.00000 0.02111 0.02112 2.46254 D11 0.00148 -0.00020 0.00000 0.01040 0.01039 0.01187 D12 -3.13701 -0.00018 0.00000 0.00811 0.00810 -3.12891 D13 3.09095 0.00025 0.00000 -0.00987 -0.00982 3.08113 D14 -0.04754 0.00027 0.00000 -0.01216 -0.01212 -0.05966 D15 -2.94458 0.00009 0.00000 0.02823 0.02823 -2.91635 D16 -0.86650 0.00010 0.00000 0.02938 0.02938 -0.83712 D17 1.27078 0.00019 0.00000 0.02939 0.02939 1.30017 D18 -0.00234 -0.00002 0.00000 0.00160 0.00160 -0.00075 D19 3.13874 0.00003 0.00000 -0.00025 -0.00026 3.13848 D20 -3.13455 -0.00007 0.00000 0.00261 0.00262 -3.13193 D21 0.00653 -0.00002 0.00000 0.00076 0.00076 0.00730 D22 -0.00686 0.00003 0.00000 -0.00147 -0.00148 -0.00834 D23 -3.14109 0.00008 0.00000 -0.00247 -0.00247 3.13963 D24 3.13525 -0.00002 0.00000 0.00038 0.00038 3.13563 D25 0.00102 0.00003 0.00000 -0.00062 -0.00061 0.00041 D26 0.00728 0.00008 0.00000 -0.00452 -0.00451 0.00277 D27 -3.13750 0.00007 0.00000 -0.00216 -0.00214 -3.13965 D28 3.14156 0.00003 0.00000 -0.00352 -0.00353 3.13803 D29 -0.00323 0.00002 0.00000 -0.00117 -0.00116 -0.00439 Item Value Threshold Converged? Maximum Force 0.001091 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.061365 0.001800 NO RMS Displacement 0.015796 0.001200 NO Predicted change in Energy=-2.877857D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.117373 -0.693037 0.158350 2 6 0 0.150010 0.394560 0.998009 3 8 0 1.414236 0.728272 1.417320 4 6 0 2.263855 -0.334793 1.831602 5 6 0 -1.424374 -0.923411 -0.276256 6 6 0 -2.461768 -0.071028 0.102853 7 6 0 -2.183633 1.022704 0.927154 8 6 0 -0.885657 1.256772 1.375963 9 1 0 -0.650457 2.099899 2.018195 10 1 0 -2.982561 1.695426 1.228226 11 1 0 -3.475498 -0.254754 -0.241380 12 1 0 -1.626640 -1.772311 -0.924444 13 1 0 0.684094 -1.354311 -0.155862 14 1 0 3.111353 0.133276 2.337719 15 1 0 1.747458 -1.009106 2.526472 16 1 0 2.643198 -0.918157 0.981859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399782 0.000000 3 O 2.439457 1.373118 0.000000 4 C 2.932296 2.386457 1.422529 0.000000 5 C 1.396497 2.416502 3.695127 4.288656 0.000000 6 C 2.426141 2.799903 4.170145 5.038815 1.395159 7 C 2.793610 2.417741 3.643022 4.737190 2.410816 8 C 2.423757 1.399594 2.360197 3.558105 2.788054 9 H 3.397601 2.142360 2.550562 3.802072 3.873481 10 H 3.880553 3.399742 4.505881 5.657802 3.398488 11 H 3.410115 3.886130 5.256152 6.102773 2.157645 12 H 2.148293 3.398182 4.580797 4.979779 1.087056 13 H 1.085524 2.162224 2.710196 2.735886 2.155413 14 H 3.982099 3.260774 2.020238 1.092472 5.340624 15 H 3.030758 2.618840 2.087998 1.097364 4.233573 16 H 2.889567 2.817707 2.100167 1.098307 4.257701 6 7 8 9 10 6 C 0.000000 7 C 1.397527 0.000000 8 C 2.422393 1.393183 0.000000 9 H 3.415012 2.168259 1.085653 0.000000 10 H 2.158251 1.086961 2.147382 2.495267 0.000000 11 H 1.086233 2.160160 3.407021 4.316356 2.491171 12 H 2.155723 3.398642 3.875084 4.960450 4.300896 13 H 3.407374 3.879044 3.410038 4.294079 4.965979 14 H 6.007998 5.551365 4.261843 4.256867 6.388041 15 H 4.946868 4.705268 3.659394 3.959072 5.601161 16 H 5.248900 5.202713 4.163946 4.585936 6.208113 11 12 13 14 15 11 H 0.000000 12 H 2.487535 0.000000 13 H 4.303318 2.470817 0.000000 14 H 7.084415 6.059831 3.784501 0.000000 15 H 5.958970 4.886291 2.905998 1.789098 0.000000 16 H 6.274939 4.753429 2.307103 1.778493 1.787863 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9665560 1.5477190 1.2146713 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8043484998 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.77D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.003152 -0.004984 0.003632 Rot= 1.000000 0.000442 0.000053 0.000368 Ang= 0.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.768269911 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000272402 -0.001557117 0.002137941 2 6 0.000858891 0.002403512 -0.004404590 3 8 -0.001296475 -0.000542480 0.004553799 4 6 0.000814865 -0.000209199 -0.002349575 5 6 -0.000005531 -0.000014673 -0.000010429 6 6 0.000006297 -0.000016271 -0.000003037 7 6 -0.000010727 0.000001297 0.000025653 8 6 -0.000028420 -0.000049717 0.000012110 9 1 0.000002312 0.000005559 -0.000010529 10 1 -0.000003135 -0.000001324 -0.000009630 11 1 -0.000003107 0.000000572 -0.000004817 12 1 -0.000006647 -0.000008697 0.000008213 13 1 0.000006775 0.000001837 -0.000001652 14 1 -0.000023044 0.000007752 0.000018569 15 1 -0.000005734 -0.000016624 0.000028487 16 1 -0.000033918 -0.000004426 0.000009489 ------------------------------------------------------------------- Cartesian Forces: Max 0.004553799 RMS 0.001135908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003442950 RMS 0.000535852 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 89 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.64D-05 DEPred=-2.88D-05 R= 9.16D-01 TightC=F SS= 1.41D+00 RLast= 6.36D-02 DXNew= 6.1328D-01 1.9089D-01 Trust test= 9.16D-01 RLast= 6.36D-02 DXMaxT set to 3.65D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00374 0.01801 0.01825 0.02041 0.02189 Eigenvalues --- 0.02312 0.02410 0.02579 0.02769 0.02872 Eigenvalues --- 0.09660 0.10031 0.11629 0.12561 0.13078 Eigenvalues --- 0.14119 0.15684 0.15964 0.18150 0.19376 Eigenvalues --- 0.20232 0.21178 0.21845 0.22621 0.26492 Eigenvalues --- 0.31666 0.33161 0.33661 0.34489 0.35175 Eigenvalues --- 0.35175 0.35270 0.35373 0.35567 0.37476 Eigenvalues --- 0.40029 0.42315 0.45823 0.47993 0.48289 Eigenvalues --- 0.499511000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.63801562D-08 EMin= 3.73840578D-03 Quartic linear search produced a step of -0.07112. Iteration 1 RMS(Cart)= 0.00108862 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000114 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64520 -0.00002 -0.00002 0.00004 0.00001 2.64522 R2 2.63900 0.00001 -0.00004 0.00005 0.00002 2.63901 R3 2.05134 0.00000 0.00001 -0.00002 -0.00001 2.05134 R4 2.59482 0.00000 0.00017 -0.00007 0.00010 2.59492 R5 2.64485 -0.00001 -0.00008 0.00004 -0.00004 2.64481 R6 2.68819 -0.00004 0.00006 -0.00013 -0.00007 2.68812 R7 2.06447 -0.00001 0.00000 -0.00003 -0.00002 2.06445 R8 2.07372 0.00003 0.00003 0.00009 0.00012 2.07383 R9 2.07550 -0.00001 -0.00001 -0.00006 -0.00007 2.07543 R10 2.63647 0.00001 0.00006 -0.00006 0.00000 2.63647 R11 2.05424 0.00000 0.00000 0.00000 0.00000 2.05424 R12 2.64094 0.00003 -0.00002 0.00003 0.00001 2.64096 R13 2.05268 0.00000 0.00000 0.00001 0.00001 2.05269 R14 2.63273 0.00001 0.00006 -0.00003 0.00003 2.63276 R15 2.05406 0.00000 0.00000 0.00000 0.00000 2.05405 R16 2.05159 0.00000 0.00000 0.00001 0.00001 2.05159 A1 2.08706 -0.00002 -0.00001 0.00009 0.00008 2.08713 A2 2.10124 0.00001 -0.00007 0.00004 -0.00003 2.10120 A3 2.09489 0.00001 0.00009 -0.00013 -0.00005 2.09485 A4 2.15062 -0.00008 -0.00027 0.00005 -0.00022 2.15040 A5 2.09358 0.00006 0.00010 -0.00016 -0.00006 2.09351 A6 2.03657 0.00009 0.00026 0.00012 0.00038 2.03694 A7 2.04565 -0.00015 -0.00028 -0.00025 -0.00053 2.04512 A8 1.85258 -0.00001 -0.00002 -0.00002 -0.00004 1.85254 A9 1.94181 0.00000 -0.00004 0.00002 -0.00002 1.94179 A10 1.95832 -0.00001 0.00009 -0.00003 0.00006 1.95838 A11 1.91238 -0.00002 -0.00004 -0.00013 -0.00017 1.91220 A12 1.89448 0.00004 0.00003 0.00026 0.00030 1.89478 A13 1.90293 -0.00001 -0.00003 -0.00009 -0.00012 1.90281 A14 2.10663 -0.00001 -0.00005 0.00000 -0.00005 2.10659 A15 2.08121 0.00001 0.00005 0.00002 0.00007 2.08128 A16 2.09530 0.00000 0.00000 -0.00002 -0.00002 2.09528 A17 2.08339 0.00002 0.00005 -0.00005 0.00001 2.08340 A18 2.09958 -0.00001 -0.00003 0.00005 0.00002 2.09960 A19 2.10021 -0.00001 -0.00002 0.00000 -0.00002 2.10019 A20 2.10240 -0.00001 -0.00003 0.00002 -0.00001 2.10239 A21 2.09608 0.00000 0.00000 -0.00003 -0.00003 2.09605 A22 2.08469 0.00001 0.00003 0.00000 0.00003 2.08472 A23 2.09314 -0.00003 -0.00005 0.00009 0.00004 2.09318 A24 2.06902 0.00001 0.00004 -0.00005 -0.00001 2.06901 A25 2.12103 0.00002 0.00001 -0.00004 -0.00003 2.12100 D1 -3.08510 -0.00062 -0.00082 -0.00027 -0.00110 -3.08620 D2 -0.02079 0.00051 0.00073 -0.00021 0.00052 -0.02027 D3 0.05508 -0.00068 -0.00108 -0.00025 -0.00133 0.05376 D4 3.11940 0.00045 0.00048 -0.00018 0.00029 3.11969 D5 0.01528 -0.00021 -0.00030 0.00004 -0.00026 0.01501 D6 -3.13664 -0.00013 -0.00023 0.00018 -0.00005 -3.13669 D7 -3.12492 -0.00015 -0.00005 0.00002 -0.00004 -3.12495 D8 0.00635 -0.00007 0.00002 0.00016 0.00018 0.00653 D9 -0.75398 0.00344 0.00000 0.00000 0.00000 -0.75398 D10 2.46254 0.00234 -0.00150 -0.00005 -0.00155 2.46099 D11 0.01187 -0.00050 -0.00074 0.00025 -0.00049 0.01139 D12 -3.12891 -0.00043 -0.00058 0.00027 -0.00030 -3.12922 D13 3.08113 0.00055 0.00070 0.00031 0.00101 3.08213 D14 -0.05966 0.00063 0.00086 0.00033 0.00119 -0.05847 D15 -2.91635 0.00001 -0.00201 0.00089 -0.00112 -2.91747 D16 -0.83712 -0.00001 -0.00209 0.00073 -0.00136 -0.83848 D17 1.30017 -0.00002 -0.00209 0.00060 -0.00149 1.29868 D18 -0.00075 -0.00010 -0.00011 0.00009 -0.00003 -0.00077 D19 3.13848 0.00003 0.00002 -0.00008 -0.00006 3.13842 D20 -3.13193 -0.00018 -0.00019 -0.00006 -0.00025 -3.13217 D21 0.00730 -0.00004 -0.00005 -0.00022 -0.00028 0.00702 D22 -0.00834 0.00011 0.00011 -0.00004 0.00006 -0.00827 D23 3.13963 0.00016 0.00018 -0.00019 -0.00001 3.13961 D24 3.13563 -0.00003 -0.00003 0.00012 0.00010 3.13572 D25 0.00041 0.00003 0.00004 -0.00002 0.00002 0.00042 D26 0.00277 0.00019 0.00032 -0.00013 0.00019 0.00296 D27 -3.13965 0.00012 0.00015 -0.00015 0.00000 -3.13965 D28 3.13803 0.00014 0.00025 0.00002 0.00027 3.13831 D29 -0.00439 0.00006 0.00008 0.00000 0.00008 -0.00431 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.003982 0.001800 NO RMS Displacement 0.001089 0.001200 YES Predicted change in Energy=-2.000264D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.116821 -0.692315 0.157795 2 6 0 0.150495 0.395517 0.997184 3 8 0 1.414778 0.728762 1.416867 4 6 0 2.263145 -0.335046 1.831681 5 6 0 -1.423871 -0.923290 -0.276370 6 6 0 -2.461497 -0.071394 0.103199 7 6 0 -2.183550 1.022386 0.927510 8 6 0 -0.885486 1.257023 1.375816 9 1 0 -0.650451 2.100199 2.018048 10 1 0 -2.982681 1.694717 1.228907 11 1 0 -3.475278 -0.255497 -0.240703 12 1 0 -1.626062 -1.772342 -0.924384 13 1 0 0.684812 -1.353228 -0.156744 14 1 0 3.111442 0.132360 2.337045 15 1 0 1.746176 -1.007980 2.527560 16 1 0 2.641091 -0.919873 0.982370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399789 0.000000 3 O 2.439368 1.373171 0.000000 4 C 2.931514 2.386084 1.422492 0.000000 5 C 1.396505 2.416571 3.695166 4.287656 0.000000 6 C 2.426114 2.799950 4.170310 5.037798 1.395158 7 C 2.793570 2.417764 3.643302 4.736374 2.410828 8 C 2.423704 1.399575 2.360500 3.557579 2.788071 9 H 3.397564 2.142340 2.550967 3.801867 3.873502 10 H 3.880510 3.399766 4.506223 5.657028 3.398486 11 H 3.410109 3.886182 5.256325 6.101688 2.157659 12 H 2.148343 3.398263 4.580796 4.978720 1.087058 13 H 1.085521 2.162210 2.709942 2.735263 2.155389 14 H 3.981319 3.260627 2.020171 1.092460 5.339793 15 H 3.030872 2.618788 2.087998 1.097426 4.233011 16 H 2.887522 2.816654 2.100149 1.098269 4.255390 6 7 8 9 10 6 C 0.000000 7 C 1.397534 0.000000 8 C 2.422407 1.393198 0.000000 9 H 3.415019 2.168259 1.085657 0.000000 10 H 2.158240 1.086959 2.147414 2.495287 0.000000 11 H 1.086238 2.160155 3.407033 4.316354 2.491132 12 H 2.155714 3.398649 3.875103 4.960474 4.300881 13 H 3.407335 3.879001 3.409983 4.294044 4.965934 14 H 6.007432 5.551204 4.261955 4.257463 6.388057 15 H 4.945627 4.703752 3.658195 3.957802 5.599389 16 H 5.246833 5.201205 4.162982 4.585598 6.206744 11 12 13 14 15 11 H 0.000000 12 H 2.487537 0.000000 13 H 4.303303 2.470844 0.000000 14 H 7.083791 6.058775 3.783449 0.000000 15 H 5.957608 4.885914 2.907091 1.789029 0.000000 16 H 6.272740 4.750895 2.304865 1.778643 1.787805 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9654195 1.5480058 1.2149196 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8122709634 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.77D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000302 0.000386 -0.000273 Rot= 1.000000 -0.000018 -0.000018 -0.000031 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.768270113 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000281975 -0.001534581 0.002085209 2 6 0.000828624 0.002287289 -0.004309876 3 8 -0.001357600 -0.000516398 0.004486800 4 6 0.000814829 -0.000227910 -0.002266041 5 6 0.000001182 -0.000004626 0.000000148 6 6 0.000001225 -0.000003731 0.000001029 7 6 -0.000001453 -0.000001358 -0.000000131 8 6 -0.000001573 0.000000204 -0.000006037 9 1 -0.000001431 0.000001961 -0.000003435 10 1 -0.000001425 -0.000001885 -0.000002402 11 1 -0.000000678 -0.000003272 0.000000425 12 1 0.000000278 -0.000004615 0.000004890 13 1 0.000000587 -0.000002334 0.000001283 14 1 -0.000001094 0.000004732 0.000000894 15 1 0.000000628 0.000004170 0.000003606 16 1 -0.000000124 0.000002353 0.000003638 ------------------------------------------------------------------- Cartesian Forces: Max 0.004486800 RMS 0.001112131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003407864 RMS 0.000529758 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 89 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.02D-07 DEPred=-2.00D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 3.86D-03 DXMaxT set to 3.65D-01 ITU= 0 1 0 Eigenvalues --- 0.00371 0.01799 0.01829 0.02039 0.02189 Eigenvalues --- 0.02309 0.02437 0.02582 0.02769 0.02868 Eigenvalues --- 0.09656 0.09965 0.11629 0.12561 0.13078 Eigenvalues --- 0.14106 0.15678 0.15961 0.18145 0.19375 Eigenvalues --- 0.20207 0.21178 0.21890 0.22750 0.26339 Eigenvalues --- 0.31635 0.33174 0.33639 0.34489 0.35174 Eigenvalues --- 0.35177 0.35270 0.35372 0.35560 0.37495 Eigenvalues --- 0.40024 0.42324 0.45821 0.47947 0.48290 Eigenvalues --- 0.499151000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.21452714D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99822 0.00178 Iteration 1 RMS(Cart)= 0.00001386 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64522 -0.00002 0.00000 0.00000 0.00000 2.64522 R2 2.63901 0.00000 0.00000 0.00000 0.00000 2.63901 R3 2.05134 0.00000 0.00000 0.00000 0.00000 2.05134 R4 2.59492 0.00000 0.00000 -0.00001 -0.00001 2.59491 R5 2.64481 -0.00002 0.00000 0.00000 0.00000 2.64481 R6 2.68812 0.00000 0.00000 -0.00001 -0.00001 2.68811 R7 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R8 2.07383 0.00000 0.00000 0.00001 0.00001 2.07384 R9 2.07543 0.00000 0.00000 -0.00001 -0.00001 2.07542 R10 2.63647 0.00002 0.00000 0.00000 0.00000 2.63647 R11 2.05424 0.00000 0.00000 0.00000 0.00000 2.05424 R12 2.64096 0.00002 0.00000 0.00000 0.00000 2.64096 R13 2.05269 0.00000 0.00000 0.00000 0.00000 2.05269 R14 2.63276 0.00000 0.00000 0.00000 0.00000 2.63276 R15 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R16 2.05159 0.00000 0.00000 0.00000 0.00000 2.05159 A1 2.08713 -0.00003 0.00000 0.00000 0.00000 2.08713 A2 2.10120 0.00002 0.00000 0.00001 0.00001 2.10121 A3 2.09485 0.00002 0.00000 -0.00001 -0.00001 2.09484 A4 2.15040 -0.00001 0.00000 -0.00002 -0.00002 2.15039 A5 2.09351 0.00007 0.00000 0.00000 0.00000 2.09352 A6 2.03694 0.00001 0.00000 0.00001 0.00001 2.03696 A7 2.04512 0.00000 0.00000 0.00001 0.00001 2.04513 A8 1.85254 0.00000 0.00000 0.00000 0.00000 1.85254 A9 1.94179 0.00000 0.00000 -0.00001 -0.00001 1.94178 A10 1.95838 0.00000 0.00000 0.00002 0.00002 1.95840 A11 1.91220 0.00000 0.00000 -0.00002 -0.00002 1.91218 A12 1.89478 0.00000 0.00000 0.00001 0.00001 1.89479 A13 1.90281 0.00000 0.00000 0.00000 0.00000 1.90281 A14 2.10659 0.00000 0.00000 0.00000 0.00000 2.10658 A15 2.08128 0.00000 0.00000 0.00001 0.00001 2.08128 A16 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A17 2.08340 0.00001 0.00000 0.00000 0.00000 2.08340 A18 2.09960 -0.00001 0.00000 0.00001 0.00001 2.09960 A19 2.10019 -0.00001 0.00000 -0.00001 -0.00001 2.10018 A20 2.10239 0.00000 0.00000 0.00000 0.00000 2.10239 A21 2.09605 0.00000 0.00000 0.00000 0.00000 2.09605 A22 2.08472 0.00000 0.00000 0.00000 0.00000 2.08472 A23 2.09318 -0.00003 0.00000 0.00000 0.00000 2.09318 A24 2.06901 0.00002 0.00000 0.00000 0.00000 2.06901 A25 2.12100 0.00002 0.00000 0.00000 0.00000 2.12100 D1 -3.08620 -0.00059 0.00000 0.00000 0.00000 -3.08620 D2 -0.02027 0.00049 0.00000 -0.00003 -0.00003 -0.02029 D3 0.05376 -0.00065 0.00000 0.00002 0.00002 0.05378 D4 3.11969 0.00043 0.00000 -0.00001 -0.00001 3.11968 D5 0.01501 -0.00020 0.00000 0.00002 0.00002 0.01503 D6 -3.13669 -0.00013 0.00000 0.00003 0.00003 -3.13666 D7 -3.12495 -0.00014 0.00000 0.00000 0.00000 -3.12495 D8 0.00653 -0.00007 0.00000 0.00001 0.00001 0.00654 D9 -0.75398 0.00341 0.00000 0.00000 0.00000 -0.75398 D10 2.46099 0.00236 0.00000 0.00003 0.00003 2.46102 D11 0.01139 -0.00049 0.00000 0.00003 0.00003 0.01142 D12 -3.12922 -0.00042 0.00000 0.00001 0.00001 -3.12921 D13 3.08213 0.00052 0.00000 0.00000 0.00000 3.08213 D14 -0.05847 0.00059 0.00000 -0.00002 -0.00002 -0.05850 D15 -2.91747 0.00000 0.00000 0.00003 0.00003 -2.91744 D16 -0.83848 0.00000 0.00000 0.00000 0.00000 -0.83848 D17 1.29868 0.00000 0.00000 0.00000 0.00000 1.29868 D18 -0.00077 -0.00010 0.00000 -0.00001 -0.00001 -0.00078 D19 3.13842 0.00003 0.00000 -0.00002 -0.00002 3.13840 D20 -3.13217 -0.00017 0.00000 -0.00002 -0.00002 -3.13220 D21 0.00702 -0.00004 0.00000 -0.00004 -0.00004 0.00698 D22 -0.00827 0.00010 0.00000 0.00001 0.00001 -0.00826 D23 3.13961 0.00016 0.00000 0.00000 0.00000 3.13962 D24 3.13572 -0.00003 0.00000 0.00002 0.00002 3.13575 D25 0.00042 0.00003 0.00000 0.00001 0.00001 0.00044 D26 0.00296 0.00019 0.00000 -0.00002 -0.00002 0.00294 D27 -3.13965 0.00012 0.00000 0.00000 0.00000 -3.13965 D28 3.13831 0.00013 0.00000 -0.00001 -0.00001 3.13829 D29 -0.00431 0.00006 0.00000 0.00001 0.00001 -0.00430 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000039 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-4.698036D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3998 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3965 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0855 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3732 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3996 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4225 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0925 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0974 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0983 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3952 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0871 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3975 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0862 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3932 -DE/DX = 0.0 ! ! R15 R(7,10) 1.087 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0857 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.584 -DE/DX = 0.0 ! ! A2 A(2,1,13) 120.3902 -DE/DX = 0.0 ! ! A3 A(5,1,13) 120.0258 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.2091 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9495 -DE/DX = 0.0001 ! ! A6 A(3,2,8) 116.7083 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.1768 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.1429 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.2562 -DE/DX = 0.0 ! ! A10 A(3,4,16) 112.2072 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.5612 -DE/DX = 0.0 ! ! A12 A(14,4,16) 108.5627 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.0229 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.6984 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.2483 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0507 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.3699 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.2981 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.3318 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.4583 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0949 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.4457 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.9302 -DE/DX = 0.0 ! ! A24 A(2,8,9) 118.5454 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.5244 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -176.8265 -DE/DX = -0.0006 ! ! D2 D(5,1,2,8) -1.1611 -DE/DX = 0.0005 ! ! D3 D(13,1,2,3) 3.08 -DE/DX = -0.0006 ! ! D4 D(13,1,2,8) 178.7453 -DE/DX = 0.0004 ! ! D5 D(2,1,5,6) 0.8601 -DE/DX = -0.0002 ! ! D6 D(2,1,5,12) -179.7193 -DE/DX = -0.0001 ! ! D7 D(13,1,5,6) -179.0466 -DE/DX = -0.0001 ! ! D8 D(13,1,5,12) 0.374 -DE/DX = -0.0001 ! ! D9 D(1,2,3,4) -43.2 -DE/DX = 0.0034 ! ! D10 D(8,2,3,4) 141.0042 -DE/DX = 0.0024 ! ! D11 D(1,2,8,7) 0.6525 -DE/DX = -0.0005 ! ! D12 D(1,2,8,9) -179.2909 -DE/DX = -0.0004 ! ! D13 D(3,2,8,7) 176.5931 -DE/DX = 0.0005 ! ! D14 D(3,2,8,9) -3.3503 -DE/DX = 0.0006 ! ! D15 D(2,3,4,14) -167.1586 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -48.0415 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 74.4087 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) -0.0444 -DE/DX = -0.0001 ! ! D19 D(1,5,6,11) 179.818 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) -179.4603 -DE/DX = -0.0002 ! ! D21 D(12,5,6,11) 0.402 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.4739 -DE/DX = 0.0001 ! ! D23 D(5,6,7,10) 179.8866 -DE/DX = 0.0002 ! ! D24 D(11,6,7,8) 179.6637 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.0243 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) 0.1699 -DE/DX = 0.0002 ! ! D27 D(6,7,8,9) -179.8885 -DE/DX = 0.0001 ! ! D28 D(10,7,8,2) 179.8117 -DE/DX = 0.0001 ! ! D29 D(10,7,8,9) -0.2467 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01488918 RMS(Int)= 0.00480435 Iteration 2 RMS(Cart)= 0.00021202 RMS(Int)= 0.00480202 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00480202 Iteration 1 RMS(Cart)= 0.00606643 RMS(Int)= 0.00196370 Iteration 2 RMS(Cart)= 0.00247819 RMS(Int)= 0.00218805 Iteration 3 RMS(Cart)= 0.00101299 RMS(Int)= 0.00238870 Iteration 4 RMS(Cart)= 0.00041418 RMS(Int)= 0.00248421 Iteration 5 RMS(Cart)= 0.00016937 RMS(Int)= 0.00252521 Iteration 6 RMS(Cart)= 0.00006926 RMS(Int)= 0.00254228 Iteration 7 RMS(Cart)= 0.00002832 RMS(Int)= 0.00254931 Iteration 8 RMS(Cart)= 0.00001158 RMS(Int)= 0.00255219 Iteration 9 RMS(Cart)= 0.00000474 RMS(Int)= 0.00255337 Iteration 10 RMS(Cart)= 0.00000194 RMS(Int)= 0.00255386 Iteration 11 RMS(Cart)= 0.00000079 RMS(Int)= 0.00255406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.115544 -0.694139 0.180184 2 6 0 0.146420 0.403204 1.008602 3 8 0 1.405939 0.731278 1.446316 4 6 0 2.264514 -0.340573 1.817271 5 6 0 -1.419178 -0.926697 -0.263304 6 6 0 -2.458618 -0.069634 0.099796 7 6 0 -2.186510 1.029811 0.918723 8 6 0 -0.891996 1.266348 1.376224 9 1 0 -0.661553 2.112634 2.016028 10 1 0 -2.987657 1.704452 1.209431 11 1 0 -3.469781 -0.255405 -0.250859 12 1 0 -1.617451 -1.781754 -0.904603 13 1 0 0.687390 -1.360398 -0.119437 14 1 0 3.106392 0.113431 2.345135 15 1 0 1.752888 -1.048550 2.481739 16 1 0 2.650986 -0.884007 0.944533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399665 0.000000 3 O 2.439223 1.373176 0.000000 4 C 2.910281 2.386099 1.422541 0.000000 5 C 1.396505 2.416087 3.694992 4.271056 0.000000 6 C 2.426204 2.799237 4.170057 5.033001 1.395290 7 C 2.793983 2.417287 3.643235 4.743095 2.411205 8 C 2.424232 1.399454 2.360449 3.569352 2.788444 9 H 3.398003 2.142401 2.550930 3.823558 3.873872 10 H 3.880930 3.399414 4.506314 5.668941 3.398826 11 H 3.410160 3.885475 5.256100 6.096437 2.157721 12 H 2.148347 3.397887 4.580724 4.955325 1.087060 13 H 1.085530 2.162270 2.709797 2.697814 2.155556 14 H 3.964851 3.260631 2.020185 1.092483 5.326030 15 H 2.985598 2.618866 2.088124 1.097502 4.196679 16 H 2.876450 2.816712 2.100255 1.098341 4.245813 6 7 8 9 10 6 C 0.000000 7 C 1.397664 0.000000 8 C 2.422483 1.393206 0.000000 9 H 3.415214 2.168428 1.085658 0.000000 10 H 2.158368 1.086963 2.147451 2.495590 0.000000 11 H 1.086241 2.160205 3.407067 4.316542 2.491170 12 H 2.155860 3.399006 3.875485 4.960856 4.301190 13 H 3.407565 3.879455 3.410463 4.294393 4.966403 14 H 6.003698 5.557806 4.272600 4.278145 6.399890 15 H 4.936468 4.720324 3.684607 4.004935 5.627659 16 H 5.242599 5.202378 4.166906 4.593569 6.210039 11 12 13 14 15 11 H 0.000000 12 H 2.487619 0.000000 13 H 4.303528 2.471097 0.000000 14 H 7.079637 6.038809 3.754711 0.000000 15 H 5.947473 4.833641 2.828188 1.789087 0.000000 16 H 6.268006 4.737596 2.283570 1.778753 1.787919 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9661089 1.5518691 1.2144082 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8994486236 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.77D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000127 0.001736 0.011242 Rot= 1.000000 0.000361 0.000855 0.000161 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.768622276 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000391182 -0.001234003 0.001595125 2 6 0.001609755 0.001075989 -0.002921155 3 8 -0.001765263 -0.000648788 0.004163835 4 6 0.000874343 0.000162709 -0.002207636 5 6 -0.000236112 0.000222269 -0.000012061 6 6 0.000013986 -0.000204533 -0.000052794 7 6 0.000254696 -0.000018579 -0.000014857 8 6 -0.000113467 0.000490481 -0.000480502 9 1 -0.000008529 0.000004194 -0.000013155 10 1 0.000015415 -0.000017368 0.000023824 11 1 0.000007425 -0.000002110 -0.000002808 12 1 -0.000005754 -0.000008262 0.000022277 13 1 -0.000212222 0.000014100 -0.000034740 14 1 -0.000063500 0.000047260 -0.000030229 15 1 -0.000015902 0.000009433 -0.000070905 16 1 0.000036313 0.000107207 0.000035779 ------------------------------------------------------------------- Cartesian Forces: Max 0.004163835 RMS 0.000955430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003214820 RMS 0.000549765 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 90 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00371 0.01799 0.01829 0.02039 0.02189 Eigenvalues --- 0.02308 0.02437 0.02582 0.02769 0.02868 Eigenvalues --- 0.09656 0.09965 0.11627 0.12561 0.13077 Eigenvalues --- 0.14107 0.15678 0.15961 0.18142 0.19377 Eigenvalues --- 0.20205 0.21177 0.21892 0.22751 0.26349 Eigenvalues --- 0.31635 0.33174 0.33639 0.34489 0.35174 Eigenvalues --- 0.35177 0.35270 0.35372 0.35560 0.37495 Eigenvalues --- 0.40022 0.42326 0.45819 0.47948 0.48292 Eigenvalues --- 0.499151000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.52692911D-05 EMin= 3.70708753D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01261139 RMS(Int)= 0.00012714 Iteration 2 RMS(Cart)= 0.00014942 RMS(Int)= 0.00001356 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001356 Iteration 1 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64498 0.00023 0.00000 0.00032 0.00032 2.64531 R2 2.63901 0.00014 0.00000 0.00053 0.00053 2.63954 R3 2.05135 -0.00016 0.00000 -0.00023 -0.00023 2.05113 R4 2.59493 -0.00034 0.00000 -0.00208 -0.00208 2.59285 R5 2.64459 0.00016 0.00000 0.00107 0.00108 2.64566 R6 2.68821 -0.00033 0.00000 -0.00092 -0.00092 2.68729 R7 2.06449 -0.00005 0.00000 -0.00008 -0.00008 2.06441 R8 2.07398 -0.00004 0.00000 -0.00028 -0.00028 2.07370 R9 2.07556 -0.00007 0.00000 0.00018 0.00018 2.07574 R10 2.63672 -0.00026 0.00000 -0.00083 -0.00083 2.63588 R11 2.05425 -0.00001 0.00000 0.00002 0.00002 2.05427 R12 2.64120 -0.00003 0.00000 0.00027 0.00026 2.64147 R13 2.05270 -0.00001 0.00000 -0.00006 -0.00006 2.05263 R14 2.63278 -0.00017 0.00000 -0.00081 -0.00082 2.63196 R15 2.05406 -0.00001 0.00000 0.00000 0.00000 2.05406 R16 2.05160 0.00000 0.00000 -0.00002 -0.00002 2.05158 A1 2.08660 0.00002 0.00000 0.00020 0.00020 2.08680 A2 2.10148 0.00014 0.00000 0.00081 0.00081 2.10228 A3 2.09511 -0.00016 0.00000 -0.00100 -0.00100 2.09410 A4 2.15034 0.00097 0.00000 0.00345 0.00339 2.15373 A5 2.09457 -0.00024 0.00000 -0.00124 -0.00128 2.09329 A6 2.03701 -0.00070 0.00000 -0.00308 -0.00313 2.03388 A7 2.04508 0.00090 0.00000 0.00304 0.00304 2.04811 A8 1.85248 -0.00010 0.00000 0.00014 0.00014 1.85263 A9 1.94182 0.00001 0.00000 0.00066 0.00066 1.94249 A10 1.95840 -0.00003 0.00000 -0.00150 -0.00150 1.95690 A11 1.91217 0.00007 0.00000 0.00057 0.00057 1.91274 A12 1.89483 0.00000 0.00000 -0.00002 -0.00002 1.89481 A13 1.90280 0.00004 0.00000 0.00016 0.00016 1.90296 A14 2.10655 0.00009 0.00000 0.00064 0.00064 2.10719 A15 2.08128 -0.00004 0.00000 -0.00067 -0.00067 2.08061 A16 2.09532 -0.00005 0.00000 0.00002 0.00002 2.09534 A17 2.08361 -0.00008 0.00000 -0.00070 -0.00071 2.08291 A18 2.09950 0.00004 0.00000 0.00033 0.00033 2.09983 A19 2.10007 0.00004 0.00000 0.00037 0.00037 2.10045 A20 2.10233 0.00012 0.00000 0.00043 0.00042 2.10275 A21 2.09607 -0.00005 0.00000 -0.00005 -0.00005 2.09602 A22 2.08477 -0.00008 0.00000 -0.00037 -0.00037 2.08440 A23 2.09264 0.00009 0.00000 0.00062 0.00063 2.09326 A24 2.06928 -0.00004 0.00000 -0.00051 -0.00051 2.06876 A25 2.12127 -0.00005 0.00000 -0.00011 -0.00011 2.12116 D1 -3.09705 -0.00027 0.00000 0.00997 0.01000 -3.08705 D2 -0.01120 0.00026 0.00000 -0.00940 -0.00940 -0.02060 D3 0.04184 -0.00031 0.00000 0.01294 0.01297 0.05481 D4 3.12769 0.00021 0.00000 -0.00642 -0.00642 3.12126 D5 0.01133 -0.00012 0.00000 0.00376 0.00377 0.01510 D6 -3.13908 -0.00006 0.00000 0.00286 0.00286 -3.13622 D7 -3.12757 -0.00008 0.00000 0.00080 0.00081 -3.12676 D8 0.00521 -0.00002 0.00000 -0.00010 -0.00010 0.00511 D9 -0.69115 0.00321 0.00000 0.00000 0.00000 -0.69115 D10 2.50448 0.00269 0.00000 0.01873 0.01874 2.52322 D11 0.00240 -0.00024 0.00000 0.00960 0.00959 0.01199 D12 -3.13689 -0.00022 0.00000 0.00784 0.00783 -3.12907 D13 3.09177 0.00030 0.00000 -0.00834 -0.00830 3.08347 D14 -0.04751 0.00033 0.00000 -0.01010 -0.01007 -0.05758 D15 -2.91743 0.00006 0.00000 0.02123 0.02123 -2.89620 D16 -0.83851 0.00009 0.00000 0.02237 0.02237 -0.81614 D17 1.29868 0.00014 0.00000 0.02198 0.02198 1.32066 D18 -0.00257 -0.00003 0.00000 0.00170 0.00170 -0.00087 D19 3.13903 0.00003 0.00000 -0.00017 -0.00017 3.13886 D20 -3.13527 -0.00009 0.00000 0.00261 0.00262 -3.13266 D21 0.00633 -0.00003 0.00000 0.00074 0.00075 0.00708 D22 -0.00638 0.00004 0.00000 -0.00153 -0.00154 -0.00791 D23 -3.14061 0.00009 0.00000 -0.00269 -0.00269 3.13989 D24 3.13520 -0.00002 0.00000 0.00034 0.00033 3.13554 D25 0.00097 0.00003 0.00000 -0.00082 -0.00082 0.00015 D26 0.00646 0.00010 0.00000 -0.00411 -0.00410 0.00235 D27 -3.13751 0.00007 0.00000 -0.00230 -0.00228 -3.13979 D28 3.14074 0.00005 0.00000 -0.00296 -0.00296 3.13778 D29 -0.00323 0.00002 0.00000 -0.00115 -0.00114 -0.00437 Item Value Threshold Converged? Maximum Force 0.000976 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 0.044912 0.001800 NO RMS Displacement 0.012609 0.001200 NO Predicted change in Energy=-2.272927D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120409 -0.700502 0.186030 2 6 0 0.143276 0.393937 1.018024 3 8 0 1.401659 0.727188 1.451626 4 6 0 2.270714 -0.338008 1.815408 5 6 0 -1.424093 -0.928351 -0.260631 6 6 0 -2.461316 -0.067693 0.098589 7 6 0 -2.186455 1.032581 0.915720 8 6 0 -0.892699 1.264869 1.376218 9 1 0 -0.660344 2.112972 2.012900 10 1 0 -2.985196 1.712028 1.201821 11 1 0 -3.472150 -0.249960 -0.254734 12 1 0 -1.623260 -1.782853 -0.902411 13 1 0 0.679988 -1.370235 -0.112195 14 1 0 3.099914 0.119011 2.360373 15 1 0 1.761861 -1.064617 2.461390 16 1 0 2.674753 -0.860366 0.937652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399835 0.000000 3 O 2.440640 1.372078 0.000000 4 C 2.916118 2.386956 1.422054 0.000000 5 C 1.396786 2.416619 3.695607 4.279023 0.000000 6 C 2.426507 2.800421 4.169547 5.041095 1.394849 7 C 2.793666 2.417846 3.640745 4.749138 2.410447 8 C 2.423976 1.400025 2.357725 3.573414 2.787807 9 H 3.397738 2.142584 2.547015 3.825887 3.873229 10 H 3.880610 3.399777 4.502978 5.674833 3.398148 11 H 3.410488 3.886621 5.255521 6.105222 2.157496 12 H 2.148197 3.398108 4.581696 4.963583 1.087071 13 H 1.085411 2.162812 2.713951 2.703989 2.155099 14 H 3.971127 3.258711 2.019844 1.092441 5.332286 15 H 2.975363 2.613523 2.088045 1.097354 4.192645 16 H 2.898866 2.826325 2.098873 1.098436 4.270953 6 7 8 9 10 6 C 0.000000 7 C 1.397804 0.000000 8 C 2.422523 1.392774 0.000000 9 H 3.415170 2.167963 1.085648 0.000000 10 H 2.158466 1.086963 2.146837 2.494703 0.000000 11 H 1.086207 2.160530 3.407093 4.316465 2.491601 12 H 2.155485 3.398450 3.874853 4.960213 4.300797 13 H 3.407174 3.878999 3.410644 4.294794 4.965940 14 H 6.006480 5.555838 4.268783 4.270382 6.395977 15 H 4.940841 4.730385 3.694698 4.020609 5.641881 16 H 5.264177 5.216807 4.175605 4.595626 6.222702 11 12 13 14 15 11 H 0.000000 12 H 2.487497 0.000000 13 H 4.302974 2.469746 0.000000 14 H 7.082864 6.047415 3.766629 0.000000 15 H 5.952804 4.825979 2.808415 1.789292 0.000000 16 H 6.291168 4.765473 2.311111 1.778785 1.787978 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9772965 1.5495745 1.2123904 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8594912611 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.78D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.002497 -0.004117 0.003407 Rot= 1.000000 0.000305 0.000084 0.000282 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.768643991 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000325855 -0.001581242 0.002250748 2 6 0.000965140 0.002515394 -0.004615251 3 8 -0.001483086 -0.000785625 0.004817574 4 6 0.000903216 -0.000083424 -0.002487749 5 6 -0.000002424 -0.000014294 -0.000012483 6 6 0.000012662 -0.000013936 0.000002915 7 6 -0.000008608 -0.000003150 0.000017238 8 6 -0.000021499 -0.000021014 -0.000034148 9 1 -0.000005109 0.000002627 0.000000933 10 1 -0.000004660 -0.000006356 -0.000000661 11 1 -0.000006034 0.000007939 -0.000005461 12 1 -0.000003521 -0.000004922 0.000012782 13 1 0.000012115 -0.000001555 -0.000010282 14 1 -0.000010049 -0.000005587 0.000016489 15 1 -0.000000297 0.000001072 0.000023966 16 1 -0.000021992 -0.000005927 0.000023389 ------------------------------------------------------------------- Cartesian Forces: Max 0.004817574 RMS 0.001201344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003611438 RMS 0.000561568 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 90 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.17D-05 DEPred=-2.27D-05 R= 9.55D-01 TightC=F SS= 1.41D+00 RLast= 5.13D-02 DXNew= 6.1328D-01 1.5386D-01 Trust test= 9.55D-01 RLast= 5.13D-02 DXMaxT set to 3.65D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00383 0.01802 0.01830 0.02042 0.02187 Eigenvalues --- 0.02306 0.02420 0.02593 0.02769 0.02878 Eigenvalues --- 0.09659 0.09980 0.11629 0.12578 0.13081 Eigenvalues --- 0.14106 0.15678 0.15960 0.18160 0.19374 Eigenvalues --- 0.20184 0.21182 0.21869 0.22695 0.26522 Eigenvalues --- 0.31672 0.33174 0.33627 0.34489 0.35175 Eigenvalues --- 0.35176 0.35270 0.35373 0.35576 0.37496 Eigenvalues --- 0.40013 0.42320 0.45822 0.47974 0.48291 Eigenvalues --- 0.499481000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.40366884D-07 EMin= 3.82901982D-03 Quartic linear search produced a step of -0.03923. Iteration 1 RMS(Cart)= 0.00129256 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64531 -0.00003 -0.00001 0.00000 -0.00001 2.64529 R2 2.63954 0.00001 -0.00002 0.00004 0.00002 2.63956 R3 2.05113 0.00001 0.00001 0.00001 0.00002 2.05115 R4 2.59285 -0.00003 0.00008 -0.00013 -0.00005 2.59281 R5 2.64566 -0.00001 -0.00004 0.00004 0.00000 2.64566 R6 2.68729 -0.00001 0.00004 -0.00010 -0.00007 2.68723 R7 2.06441 0.00000 0.00000 -0.00003 -0.00002 2.06439 R8 2.07370 0.00002 0.00001 0.00007 0.00008 2.07378 R9 2.07574 -0.00002 -0.00001 -0.00009 -0.00010 2.07565 R10 2.63588 0.00001 0.00003 -0.00003 0.00000 2.63588 R11 2.05427 0.00000 0.00000 -0.00001 -0.00001 2.05426 R12 2.64147 0.00001 -0.00001 0.00000 -0.00001 2.64146 R13 2.05263 0.00001 0.00000 0.00001 0.00001 2.05265 R14 2.63196 0.00000 0.00003 -0.00004 -0.00001 2.63195 R15 2.05406 0.00000 0.00000 0.00000 0.00000 2.05406 R16 2.05158 0.00000 0.00000 0.00001 0.00001 2.05159 A1 2.08680 -0.00003 -0.00001 0.00007 0.00006 2.08686 A2 2.10228 0.00001 -0.00003 0.00004 0.00001 2.10229 A3 2.09410 0.00001 0.00004 -0.00011 -0.00007 2.09403 A4 2.15373 -0.00006 -0.00013 0.00000 -0.00013 2.15361 A5 2.09329 0.00006 0.00005 -0.00013 -0.00008 2.09321 A6 2.03388 0.00007 0.00012 0.00011 0.00023 2.03411 A7 2.04811 -0.00001 -0.00012 0.00020 0.00008 2.04820 A8 1.85263 0.00001 -0.00001 0.00001 0.00001 1.85263 A9 1.94249 -0.00001 -0.00003 -0.00009 -0.00012 1.94237 A10 1.95690 0.00002 0.00006 0.00017 0.00023 1.95713 A11 1.91274 -0.00002 -0.00002 -0.00020 -0.00022 1.91251 A12 1.89481 0.00002 0.00000 0.00018 0.00018 1.89499 A13 1.90296 -0.00001 -0.00001 -0.00007 -0.00007 1.90289 A14 2.10719 -0.00001 -0.00003 0.00000 -0.00002 2.10717 A15 2.08061 0.00001 0.00003 0.00001 0.00004 2.08065 A16 2.09534 0.00000 0.00000 -0.00001 -0.00001 2.09533 A17 2.08291 0.00001 0.00003 -0.00004 -0.00001 2.08290 A18 2.09983 0.00000 -0.00001 0.00009 0.00007 2.09991 A19 2.10045 -0.00002 -0.00001 -0.00005 -0.00006 2.10038 A20 2.10275 -0.00001 -0.00002 0.00001 0.00000 2.10275 A21 2.09602 0.00000 0.00000 -0.00002 -0.00001 2.09601 A22 2.08440 0.00001 0.00001 0.00000 0.00002 2.08441 A23 2.09326 -0.00003 -0.00002 0.00008 0.00005 2.09332 A24 2.06876 0.00002 0.00002 -0.00001 0.00001 2.06877 A25 2.12116 0.00001 0.00000 -0.00006 -0.00006 2.12110 D1 -3.08705 -0.00064 -0.00039 0.00001 -0.00038 -3.08743 D2 -0.02060 0.00052 0.00037 -0.00037 0.00000 -0.02059 D3 0.05481 -0.00070 -0.00051 0.00003 -0.00048 0.05433 D4 3.12126 0.00046 0.00025 -0.00035 -0.00009 3.12117 D5 0.01510 -0.00021 -0.00015 0.00013 -0.00002 0.01508 D6 -3.13622 -0.00013 -0.00011 0.00028 0.00017 -3.13605 D7 -3.12676 -0.00015 -0.00003 0.00011 0.00008 -3.12668 D8 0.00511 -0.00007 0.00000 0.00026 0.00026 0.00537 D9 -0.69115 0.00361 0.00000 0.00000 0.00000 -0.69115 D10 2.52322 0.00249 -0.00073 0.00037 -0.00036 2.52286 D11 0.01199 -0.00051 -0.00038 0.00043 0.00006 0.01204 D12 -3.12907 -0.00044 -0.00031 0.00017 -0.00013 -3.12920 D13 3.08347 0.00056 0.00033 0.00008 0.00040 3.08388 D14 -0.05758 0.00063 0.00039 -0.00018 0.00021 -0.05737 D15 -2.89620 0.00001 -0.00083 -0.00217 -0.00300 -2.89920 D16 -0.81614 -0.00002 -0.00088 -0.00245 -0.00333 -0.81946 D17 1.32066 -0.00003 -0.00086 -0.00248 -0.00334 1.31732 D18 -0.00087 -0.00010 -0.00007 0.00004 -0.00003 -0.00090 D19 3.13886 0.00003 0.00001 -0.00015 -0.00015 3.13872 D20 -3.13266 -0.00018 -0.00010 -0.00011 -0.00021 -3.13287 D21 0.00708 -0.00004 -0.00003 -0.00030 -0.00033 0.00675 D22 -0.00791 0.00011 0.00006 0.00003 0.00009 -0.00783 D23 3.13989 0.00017 0.00011 -0.00007 0.00003 3.13992 D24 3.13554 -0.00003 -0.00001 0.00022 0.00021 3.13574 D25 0.00015 0.00003 0.00003 0.00012 0.00015 0.00031 D26 0.00235 0.00020 0.00016 -0.00026 -0.00010 0.00225 D27 -3.13979 0.00012 0.00009 0.00000 0.00009 -3.13970 D28 3.13778 0.00014 0.00012 -0.00017 -0.00005 3.13773 D29 -0.00437 0.00006 0.00004 0.00010 0.00015 -0.00422 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.005205 0.001800 NO RMS Displacement 0.001292 0.001200 NO Predicted change in Energy=-1.079606D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120171 -0.700079 0.185700 2 6 0 0.143357 0.394202 1.017939 3 8 0 1.401690 0.727167 1.451832 4 6 0 2.270568 -0.338131 1.815604 5 6 0 -1.423812 -0.928115 -0.261017 6 6 0 -2.461206 -0.067758 0.098429 7 6 0 -2.186554 1.032346 0.915850 8 6 0 -0.892823 1.264811 1.376317 9 1 0 -0.660701 2.112764 2.013297 10 1 0 -2.985439 1.711538 1.202153 11 1 0 -3.472016 -0.250006 -0.254999 12 1 0 -1.622861 -1.782591 -0.902860 13 1 0 0.680347 -1.369568 -0.112792 14 1 0 3.101271 0.119084 2.358086 15 1 0 1.762404 -1.063006 2.464145 16 1 0 2.672189 -0.862658 0.938096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399828 0.000000 3 O 2.440529 1.372053 0.000000 4 C 2.916028 2.386966 1.422019 0.000000 5 C 1.396795 2.416665 3.695575 4.278887 0.000000 6 C 2.426498 2.800474 4.169601 5.040979 1.394848 7 C 2.793628 2.417878 3.640866 4.749073 2.410435 8 C 2.423913 1.400023 2.357871 3.573435 2.787783 9 H 3.397701 2.142593 2.547269 3.826004 3.873214 10 H 3.880572 3.399805 4.503135 5.674775 3.398134 11 H 3.410520 3.886682 5.255582 6.105115 2.157546 12 H 2.148225 3.398150 4.581634 4.963395 1.087066 13 H 1.085422 2.162821 2.713795 2.703955 2.155072 14 H 3.970891 3.258978 2.019811 1.092429 5.332232 15 H 2.977769 2.614628 2.087968 1.097397 4.194839 16 H 2.896516 2.825078 2.098961 1.098384 4.268417 6 7 8 9 10 6 C 0.000000 7 C 1.397799 0.000000 8 C 2.422511 1.392770 0.000000 9 H 3.415144 2.167929 1.085656 0.000000 10 H 2.158454 1.086963 2.146844 2.494662 0.000000 11 H 1.086215 2.160493 3.407066 4.316403 2.491527 12 H 2.155471 3.398430 3.874824 4.960193 4.300772 13 H 3.407151 3.878971 3.410610 4.294799 4.965912 14 H 6.006839 5.556544 4.269584 4.271542 6.396884 15 H 4.942268 4.730960 3.694906 4.019977 5.642050 16 H 5.262001 5.215258 4.174623 4.595362 6.221332 11 12 13 14 15 11 H 0.000000 12 H 2.487552 0.000000 13 H 4.302994 2.469729 0.000000 14 H 7.083258 6.047111 3.765926 0.000000 15 H 5.954314 4.828513 2.811660 1.789175 0.000000 16 H 6.288885 4.762652 2.308411 1.778848 1.787925 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9772018 1.5495779 1.2124189 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8605892564 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.78D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000166 0.000328 -0.000048 Rot= 1.000000 -0.000072 0.000028 -0.000024 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.768644096 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000336707 -0.001597719 0.002221377 2 6 0.000936696 0.002447791 -0.004602646 3 8 -0.001455014 -0.000722311 0.004787043 4 6 0.000857652 -0.000112992 -0.002408863 5 6 0.000000777 -0.000006335 -0.000002831 6 6 0.000004335 -0.000005994 0.000000785 7 6 -0.000005659 -0.000001437 -0.000000147 8 6 0.000001345 -0.000002379 -0.000000868 9 1 -0.000003376 0.000000963 -0.000001788 10 1 -0.000001568 -0.000004309 -0.000000381 11 1 -0.000000618 -0.000003099 0.000000098 12 1 0.000001511 -0.000002826 0.000002854 13 1 0.000000183 -0.000000468 -0.000001180 14 1 -0.000002694 0.000006069 0.000000856 15 1 0.000000887 0.000001839 0.000002536 16 1 0.000002248 0.000003208 0.000003155 ------------------------------------------------------------------- Cartesian Forces: Max 0.004787043 RMS 0.001188135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003599843 RMS 0.000559580 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 90 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.05D-07 DEPred=-1.08D-07 R= 9.76D-01 Trust test= 9.76D-01 RLast= 5.72D-03 DXMaxT set to 3.65D-01 ITU= 0 1 0 Eigenvalues --- 0.00418 0.01796 0.01828 0.02033 0.02187 Eigenvalues --- 0.02294 0.02420 0.02579 0.02769 0.02864 Eigenvalues --- 0.09666 0.09832 0.11625 0.12589 0.13080 Eigenvalues --- 0.14010 0.15673 0.15935 0.18110 0.19391 Eigenvalues --- 0.20095 0.21181 0.21896 0.22693 0.26406 Eigenvalues --- 0.31646 0.33169 0.33572 0.34490 0.35170 Eigenvalues --- 0.35177 0.35269 0.35371 0.35570 0.37504 Eigenvalues --- 0.40005 0.42322 0.45822 0.47883 0.48302 Eigenvalues --- 0.499061000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.93612353D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96341 0.03659 Iteration 1 RMS(Cart)= 0.00012888 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64529 -0.00002 0.00000 -0.00001 -0.00001 2.64529 R2 2.63956 0.00000 0.00000 0.00000 0.00000 2.63956 R3 2.05115 0.00000 0.00000 0.00000 0.00000 2.05115 R4 2.59281 0.00000 0.00000 0.00000 0.00000 2.59281 R5 2.64566 -0.00002 0.00000 -0.00001 -0.00001 2.64565 R6 2.68723 0.00000 0.00000 -0.00001 -0.00001 2.68722 R7 2.06439 0.00000 0.00000 0.00000 0.00000 2.06439 R8 2.07378 0.00000 0.00000 0.00001 0.00001 2.07379 R9 2.07565 0.00000 0.00000 -0.00001 0.00000 2.07564 R10 2.63588 0.00001 0.00000 0.00000 0.00000 2.63588 R11 2.05426 0.00000 0.00000 0.00000 0.00000 2.05425 R12 2.64146 0.00002 0.00000 0.00000 0.00000 2.64146 R13 2.05265 0.00000 0.00000 0.00000 0.00000 2.05265 R14 2.63195 0.00000 0.00000 0.00000 0.00000 2.63196 R15 2.05406 0.00000 0.00000 0.00000 0.00000 2.05406 R16 2.05159 0.00000 0.00000 0.00000 0.00000 2.05159 A1 2.08686 -0.00003 0.00000 0.00001 0.00001 2.08687 A2 2.10229 0.00002 0.00000 0.00001 0.00001 2.10230 A3 2.09403 0.00001 0.00000 -0.00002 -0.00002 2.09401 A4 2.15361 -0.00001 0.00000 -0.00002 -0.00002 2.15359 A5 2.09321 0.00007 0.00000 0.00000 0.00000 2.09321 A6 2.03411 0.00000 -0.00001 0.00003 0.00002 2.03413 A7 2.04820 0.00000 0.00000 -0.00002 -0.00003 2.04817 A8 1.85263 0.00000 0.00000 -0.00001 -0.00001 1.85263 A9 1.94237 0.00000 0.00000 0.00000 0.00000 1.94237 A10 1.95713 0.00001 -0.00001 0.00003 0.00002 1.95715 A11 1.91251 0.00000 0.00001 -0.00003 -0.00002 1.91249 A12 1.89499 0.00000 -0.00001 0.00001 0.00001 1.89500 A13 1.90289 0.00000 0.00000 -0.00001 0.00000 1.90288 A14 2.10717 0.00000 0.00000 -0.00001 -0.00001 2.10715 A15 2.08065 0.00000 0.00000 0.00001 0.00001 2.08066 A16 2.09533 0.00000 0.00000 0.00000 0.00000 2.09533 A17 2.08290 0.00002 0.00000 0.00001 0.00001 2.08290 A18 2.09991 -0.00001 0.00000 0.00001 0.00001 2.09992 A19 2.10038 -0.00001 0.00000 -0.00002 -0.00002 2.10036 A20 2.10275 0.00000 0.00000 0.00000 0.00000 2.10275 A21 2.09601 0.00000 0.00000 0.00000 0.00000 2.09601 A22 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A23 2.09332 -0.00004 0.00000 0.00000 0.00000 2.09331 A24 2.06877 0.00002 0.00000 0.00001 0.00001 2.06878 A25 2.12110 0.00002 0.00000 -0.00001 -0.00001 2.12109 D1 -3.08743 -0.00062 0.00001 -0.00005 -0.00004 -3.08747 D2 -0.02059 0.00052 0.00000 -0.00001 -0.00001 -0.02060 D3 0.05433 -0.00069 0.00002 -0.00005 -0.00003 0.05429 D4 3.12117 0.00046 0.00000 -0.00001 -0.00001 3.12116 D5 0.01508 -0.00021 0.00000 0.00001 0.00001 0.01509 D6 -3.13605 -0.00014 -0.00001 0.00003 0.00003 -3.13603 D7 -3.12668 -0.00015 0.00000 0.00001 0.00001 -3.12667 D8 0.00537 -0.00008 -0.00001 0.00003 0.00002 0.00540 D9 -0.69115 0.00360 0.00000 0.00000 0.00000 -0.69115 D10 2.52286 0.00249 0.00001 -0.00003 -0.00002 2.52283 D11 0.01204 -0.00052 0.00000 0.00001 0.00001 0.01205 D12 -3.12920 -0.00044 0.00000 0.00001 0.00001 -3.12919 D13 3.08388 0.00055 -0.00001 0.00005 0.00003 3.08391 D14 -0.05737 0.00063 -0.00001 0.00004 0.00003 -0.05734 D15 -2.89920 0.00000 0.00011 0.00023 0.00034 -2.89886 D16 -0.81946 0.00000 0.00012 0.00019 0.00031 -0.81915 D17 1.31732 0.00000 0.00012 0.00020 0.00032 1.31764 D18 -0.00090 -0.00010 0.00000 -0.00001 -0.00001 -0.00091 D19 3.13872 0.00004 0.00001 -0.00003 -0.00003 3.13869 D20 -3.13287 -0.00018 0.00001 -0.00003 -0.00002 -3.13289 D21 0.00675 -0.00004 0.00001 -0.00005 -0.00004 0.00670 D22 -0.00783 0.00011 0.00000 0.00001 0.00000 -0.00782 D23 3.13992 0.00017 0.00000 0.00001 0.00001 3.13993 D24 3.13574 -0.00003 -0.00001 0.00003 0.00002 3.13577 D25 0.00031 0.00003 -0.00001 0.00003 0.00003 0.00033 D26 0.00225 0.00020 0.00000 -0.00001 0.00000 0.00225 D27 -3.13970 0.00012 0.00000 0.00000 -0.00001 -3.13971 D28 3.13773 0.00014 0.00000 -0.00001 -0.00001 3.13772 D29 -0.00422 0.00006 -0.00001 0.00000 -0.00001 -0.00423 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000518 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-6.114670D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3998 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3968 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0854 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3721 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4 -DE/DX = 0.0 ! ! R6 R(3,4) 1.422 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0924 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0974 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0984 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3948 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0871 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3978 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0862 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3928 -DE/DX = 0.0 ! ! R15 R(7,10) 1.087 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0857 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.5685 -DE/DX = 0.0 ! ! A2 A(2,1,13) 120.4523 -DE/DX = 0.0 ! ! A3 A(5,1,13) 119.9792 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.3925 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9321 -DE/DX = 0.0001 ! ! A6 A(3,2,8) 116.5458 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.353 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.1481 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.2896 -DE/DX = 0.0 ! ! A10 A(3,4,16) 112.1353 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.579 -DE/DX = 0.0 ! ! A12 A(14,4,16) 108.575 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.0274 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.7317 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.2126 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0535 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.3412 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.3157 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.343 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.4787 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0923 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.4281 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.9381 -DE/DX = 0.0 ! ! A24 A(2,8,9) 118.5318 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.5301 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -176.8968 -DE/DX = -0.0006 ! ! D2 D(5,1,2,8) -1.1799 -DE/DX = 0.0005 ! ! D3 D(13,1,2,3) 3.1128 -DE/DX = -0.0007 ! ! D4 D(13,1,2,8) 178.8297 -DE/DX = 0.0005 ! ! D5 D(2,1,5,6) 0.8641 -DE/DX = -0.0002 ! ! D6 D(2,1,5,12) -179.6825 -DE/DX = -0.0001 ! ! D7 D(13,1,5,6) -179.1454 -DE/DX = -0.0002 ! ! D8 D(13,1,5,12) 0.3079 -DE/DX = -0.0001 ! ! D9 D(1,2,3,4) -39.6 -DE/DX = 0.0036 ! ! D10 D(8,2,3,4) 144.5489 -DE/DX = 0.0025 ! ! D11 D(1,2,8,7) 0.69 -DE/DX = -0.0005 ! ! D12 D(1,2,8,9) -179.29 -DE/DX = -0.0004 ! ! D13 D(3,2,8,7) 176.693 -DE/DX = 0.0006 ! ! D14 D(3,2,8,9) -3.287 -DE/DX = 0.0006 ! ! D15 D(2,3,4,14) -166.1119 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -46.9519 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 75.4768 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) -0.0515 -DE/DX = -0.0001 ! ! D19 D(1,5,6,11) 179.8353 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) -179.5003 -DE/DX = -0.0002 ! ! D21 D(12,5,6,11) 0.3865 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.4484 -DE/DX = 0.0001 ! ! D23 D(5,6,7,10) 179.9043 -DE/DX = 0.0002 ! ! D24 D(11,6,7,8) 179.6649 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.0176 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) 0.129 -DE/DX = 0.0002 ! ! D27 D(6,7,8,9) -179.8916 -DE/DX = 0.0001 ! ! D28 D(10,7,8,2) 179.7787 -DE/DX = 0.0001 ! ! D29 D(10,7,8,9) -0.2419 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01476079 RMS(Int)= 0.00480409 Iteration 2 RMS(Cart)= 0.00021555 RMS(Int)= 0.00480175 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00480175 Iteration 1 RMS(Cart)= 0.00601362 RMS(Int)= 0.00196335 Iteration 2 RMS(Cart)= 0.00245636 RMS(Int)= 0.00218766 Iteration 3 RMS(Cart)= 0.00100395 RMS(Int)= 0.00238823 Iteration 4 RMS(Cart)= 0.00041044 RMS(Int)= 0.00248370 Iteration 5 RMS(Cart)= 0.00016782 RMS(Int)= 0.00252467 Iteration 6 RMS(Cart)= 0.00006862 RMS(Int)= 0.00254173 Iteration 7 RMS(Cart)= 0.00002806 RMS(Int)= 0.00254875 Iteration 8 RMS(Cart)= 0.00001147 RMS(Int)= 0.00255163 Iteration 9 RMS(Cart)= 0.00000469 RMS(Int)= 0.00255281 Iteration 10 RMS(Cart)= 0.00000192 RMS(Int)= 0.00255330 Iteration 11 RMS(Cart)= 0.00000078 RMS(Int)= 0.00255349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.119501 -0.702582 0.207888 2 6 0 0.139297 0.400772 1.029352 3 8 0 1.392710 0.728061 1.481457 4 6 0 2.272026 -0.342760 1.801485 5 6 0 -1.419690 -0.931585 -0.248299 6 6 0 -2.458315 -0.065842 0.094779 7 6 0 -2.188984 1.039539 0.907055 8 6 0 -0.898829 1.273281 1.376844 9 1 0 -0.670936 2.124065 2.011574 10 1 0 -2.989467 1.721233 1.182763 11 1 0 -3.466494 -0.249259 -0.265499 12 1 0 -1.615263 -1.791741 -0.883592 13 1 0 0.681820 -1.377560 -0.075751 14 1 0 3.096004 0.099285 2.366383 15 1 0 1.769796 -1.100745 2.416035 16 1 0 2.682068 -0.824162 0.903306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399704 0.000000 3 O 2.440389 1.372065 0.000000 4 C 2.896278 2.386957 1.422066 0.000000 5 C 1.396797 2.416197 3.695412 4.263461 0.000000 6 C 2.426579 2.799775 4.169358 5.036433 1.394975 7 C 2.794026 2.417410 3.640808 4.755141 2.410806 8 C 2.424427 1.399902 2.357829 3.584164 2.788157 9 H 3.398132 2.142656 2.547251 3.845827 3.873584 10 H 3.880976 3.399458 4.503231 5.685613 3.398468 11 H 3.410567 3.885989 5.255366 6.100146 2.157608 12 H 2.148232 3.397786 4.581567 4.941680 1.087067 13 H 1.085431 2.162879 2.713650 2.669004 2.155229 14 H 3.954942 3.258936 2.019818 1.092453 5.318905 15 H 2.933238 2.614569 2.088100 1.097473 4.159340 16 H 2.889147 2.825250 2.099071 1.098458 4.261707 6 7 8 9 10 6 C 0.000000 7 C 1.397927 0.000000 8 C 2.422589 1.392780 0.000000 9 H 3.415336 2.168093 1.085657 0.000000 10 H 2.158580 1.086966 2.146881 2.494953 0.000000 11 H 1.086217 2.160537 3.407099 4.316582 2.491557 12 H 2.155614 3.398782 3.875204 4.960572 4.301075 13 H 3.407364 3.879406 3.411076 4.295142 4.966359 14 H 6.003158 5.562806 4.279736 4.291324 6.408169 15 H 4.933170 4.746554 3.719876 4.064500 5.668783 16 H 5.258545 5.215414 4.176880 4.600319 6.222816 11 12 13 14 15 11 H 0.000000 12 H 2.487638 0.000000 13 H 4.303206 2.469969 0.000000 14 H 7.079172 6.027799 3.738097 0.000000 15 H 5.944274 4.777409 2.733004 1.789236 0.000000 16 H 6.285017 4.753553 2.294731 1.778959 1.788040 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9779679 1.5532490 1.2119250 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9444092542 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.77D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000126 0.001041 0.011232 Rot= 1.000000 0.000349 0.000865 0.000202 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.769011623 A.U. after 11 cycles NFock= 11 Conv=0.99D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000403225 -0.001300137 0.001705096 2 6 0.001673161 0.001254081 -0.003171754 3 8 -0.001801111 -0.000890555 0.004360867 4 6 0.000903003 0.000280106 -0.002276833 5 6 -0.000246159 0.000219258 -0.000018486 6 6 0.000022187 -0.000209445 -0.000047848 7 6 0.000247111 -0.000020161 0.000007213 8 6 -0.000119344 0.000470147 -0.000469109 9 1 -0.000010009 0.000006990 -0.000015281 10 1 0.000013890 -0.000017508 0.000022943 11 1 0.000008062 -0.000000393 -0.000006551 12 1 -0.000004138 -0.000004817 0.000018541 13 1 -0.000200184 0.000041303 -0.000049077 14 1 -0.000064103 0.000047985 -0.000027785 15 1 0.000002274 0.000034553 -0.000036102 16 1 -0.000021415 0.000088592 0.000004166 ------------------------------------------------------------------- Cartesian Forces: Max 0.004360867 RMS 0.001010994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003302416 RMS 0.000555413 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 91 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00418 0.01796 0.01828 0.02033 0.02187 Eigenvalues --- 0.02294 0.02420 0.02579 0.02769 0.02864 Eigenvalues --- 0.09666 0.09832 0.11624 0.12589 0.13079 Eigenvalues --- 0.14010 0.15673 0.15935 0.18108 0.19393 Eigenvalues --- 0.20093 0.21181 0.21897 0.22694 0.26415 Eigenvalues --- 0.31646 0.33169 0.33572 0.34490 0.35170 Eigenvalues --- 0.35177 0.35269 0.35371 0.35570 0.37504 Eigenvalues --- 0.40002 0.42324 0.45821 0.47883 0.48304 Eigenvalues --- 0.499061000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.48210592D-05 EMin= 4.17956049D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00797185 RMS(Int)= 0.00003443 Iteration 2 RMS(Cart)= 0.00005682 RMS(Int)= 0.00001199 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001199 Iteration 1 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64506 0.00022 0.00000 0.00032 0.00032 2.64538 R2 2.63956 0.00014 0.00000 0.00051 0.00051 2.64007 R3 2.05117 -0.00016 0.00000 -0.00028 -0.00028 2.05088 R4 2.59283 -0.00034 0.00000 -0.00193 -0.00193 2.59090 R5 2.64543 0.00016 0.00000 0.00110 0.00110 2.64654 R6 2.68732 -0.00035 0.00000 -0.00108 -0.00108 2.68624 R7 2.06444 -0.00005 0.00000 -0.00014 -0.00014 2.06430 R8 2.07392 -0.00004 0.00000 -0.00017 -0.00017 2.07376 R9 2.07578 -0.00005 0.00000 0.00005 0.00005 2.07584 R10 2.63612 -0.00026 0.00000 -0.00078 -0.00079 2.63533 R11 2.05426 -0.00001 0.00000 0.00002 0.00002 2.05428 R12 2.64170 -0.00002 0.00000 0.00023 0.00023 2.64193 R13 2.05265 -0.00001 0.00000 -0.00006 -0.00006 2.05259 R14 2.63197 -0.00017 0.00000 -0.00084 -0.00084 2.63114 R15 2.05407 -0.00001 0.00000 0.00001 0.00001 2.05408 R16 2.05159 0.00000 0.00000 -0.00001 -0.00001 2.05159 A1 2.08635 0.00001 0.00000 0.00012 0.00012 2.08647 A2 2.10256 0.00013 0.00000 0.00093 0.00092 2.10349 A3 2.09427 -0.00015 0.00000 -0.00105 -0.00105 2.09323 A4 2.15355 0.00089 0.00000 0.00347 0.00342 2.15697 A5 2.09425 -0.00023 0.00000 -0.00125 -0.00128 2.09296 A6 2.03418 -0.00063 0.00000 -0.00302 -0.00306 2.03112 A7 2.04812 0.00082 0.00000 0.00323 0.00323 2.05134 A8 1.85256 -0.00009 0.00000 -0.00007 -0.00007 1.85249 A9 1.94242 0.00002 0.00000 0.00043 0.00043 1.94285 A10 1.95715 -0.00008 0.00000 -0.00120 -0.00120 1.95595 A11 1.91248 0.00005 0.00000 0.00033 0.00033 1.91281 A12 1.89504 0.00004 0.00000 0.00032 0.00032 1.89536 A13 1.90288 0.00006 0.00000 0.00021 0.00021 1.90309 A14 2.10712 0.00009 0.00000 0.00072 0.00072 2.10784 A15 2.08066 -0.00004 0.00000 -0.00067 -0.00067 2.07999 A16 2.09537 -0.00005 0.00000 -0.00006 -0.00006 2.09532 A17 2.08311 -0.00007 0.00000 -0.00071 -0.00071 2.08240 A18 2.09982 0.00003 0.00000 0.00026 0.00026 2.10008 A19 2.10026 0.00004 0.00000 0.00045 0.00045 2.10071 A20 2.10269 0.00012 0.00000 0.00036 0.00036 2.10304 A21 2.09602 -0.00004 0.00000 -0.00002 -0.00002 2.09600 A22 2.08446 -0.00008 0.00000 -0.00033 -0.00033 2.08413 A23 2.09278 0.00008 0.00000 0.00070 0.00070 2.09349 A24 2.06904 -0.00003 0.00000 -0.00060 -0.00061 2.06844 A25 2.12136 -0.00005 0.00000 -0.00009 -0.00010 2.12126 D1 -3.09835 -0.00032 0.00000 0.00925 0.00927 -3.08908 D2 -0.01151 0.00028 0.00000 -0.00873 -0.00873 -0.02024 D3 0.04233 -0.00037 0.00000 0.01126 0.01129 0.05362 D4 3.12917 0.00023 0.00000 -0.00671 -0.00671 3.12246 D5 0.01139 -0.00013 0.00000 0.00322 0.00322 0.01461 D6 -3.13845 -0.00007 0.00000 0.00246 0.00246 -3.13599 D7 -3.12930 -0.00008 0.00000 0.00121 0.00122 -3.12808 D8 0.00405 -0.00002 0.00000 0.00045 0.00046 0.00451 D9 -0.62832 0.00330 0.00000 0.00000 0.00000 -0.62832 D10 2.56629 0.00272 0.00000 0.01736 0.01737 2.58365 D11 0.00303 -0.00026 0.00000 0.00917 0.00917 0.01220 D12 -3.13687 -0.00024 0.00000 0.00735 0.00734 -3.12953 D13 3.09352 0.00034 0.00000 -0.00741 -0.00737 3.08615 D14 -0.04638 0.00036 0.00000 -0.00923 -0.00920 -0.05558 D15 -2.89885 0.00001 0.00000 0.00288 0.00288 -2.89597 D16 -0.81917 0.00003 0.00000 0.00348 0.00348 -0.81570 D17 1.31764 0.00006 0.00000 0.00320 0.00320 1.32084 D18 -0.00269 -0.00003 0.00000 0.00188 0.00188 -0.00081 D19 3.13933 0.00003 0.00000 -0.00008 -0.00008 3.13925 D20 -3.13598 -0.00009 0.00000 0.00265 0.00265 -3.13332 D21 0.00605 -0.00003 0.00000 0.00069 0.00069 0.00674 D22 -0.00593 0.00004 0.00000 -0.00146 -0.00147 -0.00740 D23 -3.14030 0.00009 0.00000 -0.00274 -0.00273 3.14015 D24 3.13523 -0.00001 0.00000 0.00049 0.00049 3.13572 D25 0.00086 0.00003 0.00000 -0.00078 -0.00077 0.00009 D26 0.00576 0.00010 0.00000 -0.00405 -0.00405 0.00171 D27 -3.13758 0.00007 0.00000 -0.00218 -0.00216 -3.13975 D28 3.14017 0.00006 0.00000 -0.00279 -0.00279 3.13738 D29 -0.00317 0.00003 0.00000 -0.00091 -0.00091 -0.00408 Item Value Threshold Converged? Maximum Force 0.000890 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.025310 0.001800 NO RMS Displacement 0.007965 0.001200 NO Predicted change in Energy=-1.746275D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123575 -0.707897 0.212267 2 6 0 0.136126 0.391707 1.038750 3 8 0 1.388102 0.723616 1.488363 4 6 0 2.277408 -0.340302 1.801191 5 6 0 -1.423489 -0.932056 -0.247922 6 6 0 -2.460442 -0.063878 0.092354 7 6 0 -2.189174 1.041193 0.904615 8 6 0 -0.900045 1.270702 1.377982 9 1 0 -0.670778 2.122342 2.011060 10 1 0 -2.987616 1.726800 1.176540 11 1 0 -3.468011 -0.243860 -0.271250 12 1 0 -1.619367 -1.790754 -0.885113 13 1 0 0.675593 -1.385254 -0.071195 14 1 0 3.097628 0.106211 2.367902 15 1 0 1.783189 -1.107061 2.411175 16 1 0 2.690693 -0.811509 0.899064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399874 0.000000 3 O 2.441888 1.371043 0.000000 4 C 2.902503 2.387937 1.421495 0.000000 5 C 1.397067 2.416665 3.696076 4.271496 0.000000 6 C 2.426950 2.800962 4.168966 5.044181 1.394558 7 C 2.793808 2.418025 3.638478 4.760540 2.410047 8 C 2.424180 1.400487 2.355229 3.587569 2.787418 9 H 3.397844 2.142798 2.543351 3.847137 3.872844 10 H 3.880760 3.399886 4.500058 5.690657 3.397808 11 H 3.410920 3.887140 5.254911 6.108532 2.157367 12 H 2.148072 3.397961 4.582610 4.950242 1.087080 13 H 1.085280 2.163467 2.717945 2.676484 2.154708 14 H 3.960515 3.258626 2.019222 1.092380 5.325507 15 H 2.937733 2.615850 2.087834 1.097384 4.169437 16 H 2.898711 2.827198 2.097767 1.098486 4.272774 6 7 8 9 10 6 C 0.000000 7 C 1.398047 0.000000 8 C 2.422556 1.392338 0.000000 9 H 3.415244 2.167633 1.085653 0.000000 10 H 2.158680 1.086973 2.146289 2.494117 0.000000 11 H 1.086185 2.160890 3.407098 4.316523 2.492063 12 H 2.155215 3.398195 3.874472 4.959835 4.300663 13 H 3.406978 3.879013 3.411283 4.295548 4.965967 14 H 6.008260 5.564681 4.279880 4.288707 6.409044 15 H 4.947076 4.760713 3.731084 4.075671 5.684688 16 H 5.267250 5.219735 4.178321 4.598207 6.226010 11 12 13 14 15 11 H 0.000000 12 H 2.487407 0.000000 13 H 4.302588 2.468549 0.000000 14 H 7.084864 6.035778 3.746987 0.000000 15 H 5.959499 4.786474 2.732457 1.789315 0.000000 16 H 6.294561 4.766426 2.308942 1.779126 1.788125 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9883384 1.5509415 1.2100563 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9036231794 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.78D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.001720 -0.002691 0.003483 Rot= 1.000000 -0.000109 0.000280 0.000165 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.769028057 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000365286 -0.001548090 0.002285774 2 6 0.001009053 0.002527058 -0.004692875 3 8 -0.001447521 -0.000913362 0.004870542 4 6 0.000852015 0.000032375 -0.002498981 5 6 -0.000022434 -0.000019239 -0.000020412 6 6 0.000030689 -0.000030973 -0.000004587 7 6 -0.000028594 0.000002423 0.000013734 8 6 0.000014012 -0.000032255 -0.000002064 9 1 -0.000012036 0.000005718 -0.000003390 10 1 -0.000001547 -0.000009384 -0.000000707 11 1 -0.000006907 0.000012092 -0.000002189 12 1 0.000000773 -0.000003743 0.000010748 13 1 0.000004567 -0.000004591 -0.000008776 14 1 -0.000020530 0.000001821 0.000008308 15 1 -0.000004591 -0.000009276 0.000021418 16 1 -0.000001663 -0.000010574 0.000023457 ------------------------------------------------------------------- Cartesian Forces: Max 0.004870542 RMS 0.001214612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003613073 RMS 0.000561968 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 91 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.64D-05 DEPred=-1.75D-05 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 3.26D-02 DXNew= 6.1328D-01 9.7717D-02 Trust test= 9.41D-01 RLast= 3.26D-02 DXMaxT set to 3.65D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00418 0.01798 0.01828 0.02042 0.02186 Eigenvalues --- 0.02286 0.02426 0.02624 0.02768 0.02889 Eigenvalues --- 0.09668 0.09844 0.11626 0.12598 0.13074 Eigenvalues --- 0.14012 0.15676 0.15934 0.18186 0.19409 Eigenvalues --- 0.20087 0.21172 0.21981 0.22774 0.26708 Eigenvalues --- 0.31678 0.33188 0.33562 0.34491 0.35170 Eigenvalues --- 0.35177 0.35269 0.35373 0.35586 0.37491 Eigenvalues --- 0.39961 0.42328 0.45831 0.47936 0.48281 Eigenvalues --- 0.499381000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.91415061D-08 EMin= 4.18020826D-03 Quartic linear search produced a step of -0.05403. Iteration 1 RMS(Cart)= 0.00061200 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000062 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64538 -0.00004 -0.00002 -0.00004 -0.00006 2.64532 R2 2.64007 0.00002 -0.00003 0.00007 0.00004 2.64012 R3 2.05088 0.00001 0.00002 0.00000 0.00002 2.05090 R4 2.59090 0.00000 0.00010 -0.00003 0.00008 2.59097 R5 2.64654 -0.00002 -0.00006 0.00001 -0.00005 2.64649 R6 2.68624 -0.00002 0.00006 -0.00010 -0.00004 2.68619 R7 2.06430 -0.00001 0.00001 -0.00003 -0.00002 2.06428 R8 2.07376 0.00002 0.00001 0.00007 0.00008 2.07384 R9 2.07584 -0.00001 0.00000 -0.00006 -0.00006 2.07578 R10 2.63533 0.00000 0.00004 -0.00009 -0.00004 2.63529 R11 2.05428 0.00000 0.00000 -0.00001 -0.00002 2.05427 R12 2.64193 0.00002 -0.00001 0.00003 0.00001 2.64194 R13 2.05259 0.00000 0.00000 0.00001 0.00001 2.05261 R14 2.63114 0.00002 0.00005 -0.00001 0.00004 2.63117 R15 2.05408 0.00000 0.00000 -0.00001 -0.00001 2.05407 R16 2.05159 0.00000 0.00000 0.00001 0.00001 2.05160 A1 2.08647 -0.00001 -0.00001 0.00012 0.00012 2.08659 A2 2.10349 0.00001 -0.00005 0.00006 0.00001 2.10349 A3 2.09323 0.00000 0.00006 -0.00018 -0.00012 2.09310 A4 2.15697 -0.00005 -0.00019 0.00001 -0.00017 2.15680 A5 2.09296 0.00006 0.00007 -0.00012 -0.00005 2.09291 A6 2.03112 0.00006 0.00017 0.00011 0.00027 2.03139 A7 2.05134 -0.00011 -0.00017 -0.00021 -0.00039 2.05095 A8 1.85249 -0.00001 0.00000 -0.00006 -0.00006 1.85243 A9 1.94285 -0.00001 -0.00002 -0.00004 -0.00007 1.94278 A10 1.95595 0.00004 0.00006 0.00021 0.00028 1.95623 A11 1.91281 -0.00001 -0.00002 -0.00017 -0.00019 1.91262 A12 1.89536 0.00001 -0.00002 0.00011 0.00009 1.89545 A13 1.90309 -0.00001 -0.00001 -0.00005 -0.00006 1.90303 A14 2.10784 -0.00002 -0.00004 -0.00005 -0.00009 2.10775 A15 2.07999 0.00001 0.00004 0.00000 0.00004 2.08003 A16 2.09532 0.00001 0.00000 0.00005 0.00005 2.09537 A17 2.08240 0.00002 0.00004 -0.00002 0.00002 2.08242 A18 2.10008 0.00001 -0.00001 0.00013 0.00011 2.10019 A19 2.10071 -0.00002 -0.00002 -0.00011 -0.00013 2.10058 A20 2.10304 -0.00001 -0.00002 0.00003 0.00001 2.10306 A21 2.09600 0.00000 0.00000 -0.00003 -0.00003 2.09597 A22 2.08413 0.00001 0.00002 0.00000 0.00001 2.08414 A23 2.09349 -0.00003 -0.00004 0.00004 0.00000 2.09349 A24 2.06844 0.00003 0.00003 0.00007 0.00011 2.06854 A25 2.12126 0.00001 0.00001 -0.00011 -0.00011 2.12115 D1 -3.08908 -0.00065 -0.00050 -0.00018 -0.00068 -3.08975 D2 -0.02024 0.00053 0.00047 -0.00028 0.00019 -0.02004 D3 0.05362 -0.00071 -0.00061 -0.00015 -0.00076 0.05286 D4 3.12246 0.00047 0.00036 -0.00025 0.00011 3.12257 D5 0.01461 -0.00022 -0.00017 0.00007 -0.00011 0.01450 D6 -3.13599 -0.00014 -0.00013 0.00023 0.00009 -3.13589 D7 -3.12808 -0.00016 -0.00007 0.00004 -0.00003 -3.12811 D8 0.00451 -0.00008 -0.00002 0.00020 0.00017 0.00468 D9 -0.62832 0.00361 0.00000 0.00000 0.00000 -0.62832 D10 2.58365 0.00248 -0.00094 0.00011 -0.00083 2.58282 D11 0.01220 -0.00052 -0.00050 0.00036 -0.00013 0.01207 D12 -3.12953 -0.00045 -0.00040 0.00020 -0.00020 -3.12972 D13 3.08615 0.00057 0.00040 0.00027 0.00066 3.08681 D14 -0.05558 0.00064 0.00050 0.00010 0.00060 -0.05498 D15 -2.89597 0.00002 -0.00016 0.00015 0.00000 -2.89597 D16 -0.81570 -0.00002 -0.00019 -0.00012 -0.00031 -0.81601 D17 1.32084 -0.00001 -0.00017 -0.00006 -0.00023 1.32061 D18 -0.00081 -0.00011 -0.00010 0.00006 -0.00004 -0.00085 D19 3.13925 0.00003 0.00000 -0.00014 -0.00013 3.13912 D20 -3.13332 -0.00018 -0.00014 -0.00010 -0.00024 -3.13357 D21 0.00674 -0.00004 -0.00004 -0.00030 -0.00034 0.00641 D22 -0.00740 0.00011 0.00008 0.00002 0.00010 -0.00730 D23 3.14015 0.00017 0.00015 -0.00004 0.00011 3.14027 D24 3.13572 -0.00003 -0.00003 0.00022 0.00020 3.13591 D25 0.00009 0.00003 0.00004 0.00016 0.00020 0.00029 D26 0.00171 0.00020 0.00022 -0.00024 -0.00002 0.00169 D27 -3.13975 0.00012 0.00012 -0.00007 0.00005 -3.13970 D28 3.13738 0.00014 0.00015 -0.00018 -0.00003 3.13735 D29 -0.00408 0.00006 0.00005 -0.00001 0.00004 -0.00404 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001980 0.001800 NO RMS Displacement 0.000612 0.001200 YES Predicted change in Energy=-9.648132D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123234 -0.707383 0.211991 2 6 0 0.136433 0.392351 1.038261 3 8 0 1.388472 0.723970 1.488037 4 6 0 2.276983 -0.340510 1.801108 5 6 0 -1.423187 -0.932017 -0.247922 6 6 0 -2.460272 -0.064132 0.092602 7 6 0 -2.189132 1.041017 0.904812 8 6 0 -0.899922 1.270971 1.377803 9 1 0 -0.670884 2.122689 2.010866 10 1 0 -2.987739 1.726319 1.176989 11 1 0 -3.467909 -0.244233 -0.270780 12 1 0 -1.618977 -1.790896 -0.884882 13 1 0 0.676025 -1.384564 -0.071665 14 1 0 3.097371 0.105546 2.367909 15 1 0 1.782141 -1.106718 2.411356 16 1 0 2.690073 -0.812409 0.899293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399844 0.000000 3 O 2.441786 1.371084 0.000000 4 C 2.901884 2.387671 1.421472 0.000000 5 C 1.397089 2.416740 3.696116 4.270791 0.000000 6 C 2.426885 2.800987 4.169074 5.043507 1.394535 7 C 2.793713 2.418022 3.638670 4.760057 2.410048 8 C 2.424096 1.400462 2.355443 3.587309 2.787462 9 H 3.397819 2.142847 2.543759 3.847241 3.872895 10 H 3.880658 3.399878 4.500297 5.690219 3.397785 11 H 3.410927 3.887173 5.255026 6.107845 2.157419 12 H 2.148110 3.398016 4.582581 4.949410 1.087071 13 H 1.085288 2.163451 2.717751 2.675891 2.154659 14 H 3.959941 3.258431 2.019148 1.092368 5.324900 15 H 2.937197 2.615521 2.087801 1.097426 4.168502 16 H 2.897950 2.826983 2.097915 1.098454 4.271922 6 7 8 9 10 6 C 0.000000 7 C 1.398054 0.000000 8 C 2.422587 1.392358 0.000000 9 H 3.415235 2.167590 1.085657 0.000000 10 H 2.158664 1.086965 2.146310 2.494048 0.000000 11 H 1.086193 2.160823 3.407084 4.316431 2.491922 12 H 2.155219 3.398207 3.874507 4.959877 4.300654 13 H 3.406888 3.878927 3.411221 4.295570 4.965873 14 H 6.007763 5.564429 4.279823 4.289066 6.408881 15 H 4.945875 4.759564 3.730295 4.075143 5.683442 16 H 5.266567 5.219373 4.178218 4.598524 6.225737 11 12 13 14 15 11 H 0.000000 12 H 2.487537 0.000000 13 H 4.302580 2.468494 0.000000 14 H 7.084344 6.034988 3.746314 0.000000 15 H 5.958252 4.785487 2.732413 1.789218 0.000000 16 H 6.293857 4.765357 2.307923 1.779147 1.788097 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9876941 1.5511372 1.2102073 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9095666850 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.78D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000170 0.000219 -0.000188 Rot= 1.000000 0.000004 -0.000019 -0.000016 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.769028154 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000378567 -0.001579939 0.002232041 2 6 0.001005455 0.002483141 -0.004642323 3 8 -0.001489158 -0.000912371 0.004815180 4 6 0.000862732 0.000017734 -0.002404476 5 6 0.000001313 -0.000005194 -0.000001813 6 6 0.000003159 -0.000004825 0.000000474 7 6 -0.000005808 -0.000001812 -0.000000720 8 6 0.000001880 -0.000000576 0.000000987 9 1 -0.000004303 0.000000557 -0.000001324 10 1 -0.000001978 -0.000003833 0.000000055 11 1 -0.000001175 -0.000002463 0.000001072 12 1 0.000003117 -0.000002106 0.000001515 13 1 0.000000473 -0.000000111 -0.000001202 14 1 -0.000000129 0.000005387 0.000000111 15 1 0.000001783 0.000002798 0.000000287 16 1 0.000001205 0.000003612 0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.004815180 RMS 0.001199930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003597518 RMS 0.000559196 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 91 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.69D-08 DEPred=-9.65D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.91D-03 DXMaxT set to 3.65D-01 ITU= 0 1 0 Eigenvalues --- 0.00418 0.01798 0.01826 0.02029 0.02186 Eigenvalues --- 0.02283 0.02421 0.02598 0.02768 0.02873 Eigenvalues --- 0.09666 0.09814 0.11621 0.12599 0.13046 Eigenvalues --- 0.13878 0.15653 0.15911 0.18229 0.19375 Eigenvalues --- 0.20083 0.21181 0.21947 0.23043 0.27229 Eigenvalues --- 0.31757 0.33215 0.33555 0.34490 0.35165 Eigenvalues --- 0.35178 0.35270 0.35371 0.35601 0.37479 Eigenvalues --- 0.40098 0.42336 0.45849 0.47966 0.48351 Eigenvalues --- 0.500031000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.92454812D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99616 0.00384 Iteration 1 RMS(Cart)= 0.00002137 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64532 -0.00002 0.00000 -0.00001 -0.00001 2.64531 R2 2.64012 0.00000 0.00000 0.00000 0.00000 2.64012 R3 2.05090 0.00000 0.00000 0.00000 0.00000 2.05090 R4 2.59097 0.00000 0.00000 0.00000 0.00000 2.59097 R5 2.64649 -0.00001 0.00000 0.00000 0.00000 2.64649 R6 2.68619 0.00000 0.00000 -0.00001 -0.00001 2.68619 R7 2.06428 0.00000 0.00000 0.00000 0.00000 2.06428 R8 2.07384 0.00000 0.00000 0.00000 0.00000 2.07384 R9 2.07578 0.00000 0.00000 0.00000 0.00000 2.07578 R10 2.63529 0.00002 0.00000 0.00000 0.00000 2.63529 R11 2.05427 0.00000 0.00000 0.00000 0.00000 2.05426 R12 2.64194 0.00001 0.00000 0.00000 0.00000 2.64194 R13 2.05261 0.00000 0.00000 0.00000 0.00000 2.05261 R14 2.63117 0.00000 0.00000 0.00000 0.00000 2.63118 R15 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R16 2.05160 0.00000 0.00000 0.00000 0.00000 2.05160 A1 2.08659 -0.00003 0.00000 0.00000 0.00000 2.08659 A2 2.10349 0.00002 0.00000 0.00001 0.00001 2.10350 A3 2.09310 0.00001 0.00000 -0.00002 -0.00002 2.09309 A4 2.15680 0.00000 0.00000 0.00000 0.00001 2.15681 A5 2.09291 0.00007 0.00000 0.00000 0.00000 2.09291 A6 2.03139 0.00000 0.00000 -0.00001 -0.00001 2.03139 A7 2.05095 0.00001 0.00000 0.00003 0.00003 2.05098 A8 1.85243 0.00000 0.00000 0.00000 0.00000 1.85243 A9 1.94278 0.00000 0.00000 0.00000 0.00000 1.94279 A10 1.95623 0.00000 0.00000 0.00000 0.00000 1.95623 A11 1.91262 0.00000 0.00000 0.00000 0.00000 1.91262 A12 1.89545 0.00000 0.00000 0.00000 0.00000 1.89545 A13 1.90303 0.00000 0.00000 0.00000 0.00000 1.90303 A14 2.10775 0.00000 0.00000 -0.00001 -0.00001 2.10775 A15 2.08003 0.00000 0.00000 0.00000 0.00000 2.08003 A16 2.09537 0.00000 0.00000 0.00001 0.00001 2.09538 A17 2.08242 0.00001 0.00000 0.00001 0.00001 2.08242 A18 2.10019 0.00000 0.00000 0.00002 0.00002 2.10021 A19 2.10058 -0.00001 0.00000 -0.00002 -0.00002 2.10055 A20 2.10306 0.00000 0.00000 0.00000 0.00000 2.10305 A21 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A22 2.08414 0.00000 0.00000 0.00000 0.00000 2.08414 A23 2.09349 -0.00003 0.00000 0.00000 0.00000 2.09349 A24 2.06854 0.00002 0.00000 0.00001 0.00001 2.06856 A25 2.12115 0.00002 0.00000 -0.00001 -0.00001 2.12114 D1 -3.08975 -0.00063 0.00000 -0.00002 -0.00002 -3.08977 D2 -0.02004 0.00052 0.00000 -0.00001 -0.00001 -0.02005 D3 0.05286 -0.00069 0.00000 -0.00002 -0.00002 0.05284 D4 3.12257 0.00046 0.00000 0.00000 -0.00001 3.12257 D5 0.01450 -0.00021 0.00000 0.00000 0.00000 0.01450 D6 -3.13589 -0.00014 0.00000 0.00001 0.00001 -3.13588 D7 -3.12811 -0.00015 0.00000 0.00000 0.00000 -3.12811 D8 0.00468 -0.00008 0.00000 0.00001 0.00001 0.00469 D9 -0.62832 0.00360 0.00000 0.00000 0.00000 -0.62832 D10 2.58282 0.00249 0.00000 -0.00001 -0.00001 2.58281 D11 0.01207 -0.00052 0.00000 0.00001 0.00001 0.01207 D12 -3.12972 -0.00044 0.00000 0.00001 0.00001 -3.12971 D13 3.08681 0.00055 0.00000 0.00002 0.00002 3.08683 D14 -0.05498 0.00063 0.00000 0.00003 0.00002 -0.05496 D15 -2.89597 0.00000 0.00000 0.00002 0.00002 -2.89596 D16 -0.81601 0.00000 0.00000 0.00001 0.00001 -0.81599 D17 1.32061 0.00000 0.00000 0.00001 0.00001 1.32063 D18 -0.00085 -0.00010 0.00000 0.00000 0.00000 -0.00085 D19 3.13912 0.00004 0.00000 -0.00001 -0.00001 3.13911 D20 -3.13357 -0.00018 0.00000 -0.00001 0.00000 -3.13357 D21 0.00641 -0.00004 0.00000 -0.00002 -0.00001 0.00639 D22 -0.00730 0.00011 0.00000 0.00000 0.00000 -0.00730 D23 3.14027 0.00017 0.00000 0.00000 0.00000 3.14027 D24 3.13591 -0.00003 0.00000 0.00001 0.00001 3.13592 D25 0.00029 0.00003 0.00000 0.00001 0.00001 0.00030 D26 0.00169 0.00020 0.00000 0.00000 0.00000 0.00169 D27 -3.13970 0.00012 0.00000 -0.00001 -0.00001 -3.13971 D28 3.13735 0.00014 0.00000 0.00000 0.00000 3.13735 D29 -0.00404 0.00006 0.00000 -0.00001 -0.00001 -0.00405 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000077 0.001800 YES RMS Displacement 0.000021 0.001200 YES Predicted change in Energy=-5.152955D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3998 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3971 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0853 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3711 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4005 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4215 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0924 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0974 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0985 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3945 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0871 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3981 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0862 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3924 -DE/DX = 0.0 ! ! R15 R(7,10) 1.087 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0857 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.5529 -DE/DX = 0.0 ! ! A2 A(2,1,13) 120.5212 -DE/DX = 0.0 ! ! A3 A(5,1,13) 119.9259 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.5756 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9149 -DE/DX = 0.0001 ! ! A6 A(3,2,8) 116.3902 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5109 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.1364 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.3132 -DE/DX = 0.0 ! ! A10 A(3,4,16) 112.0836 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.5852 -DE/DX = 0.0 ! ! A12 A(14,4,16) 108.6012 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.0356 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.7653 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.177 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0558 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.3137 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.3321 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.3542 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.4962 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0903 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.4126 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.9479 -DE/DX = 0.0 ! ! A24 A(2,8,9) 118.5188 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.5332 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -177.0299 -DE/DX = -0.0006 ! ! D2 D(5,1,2,8) -1.1484 -DE/DX = 0.0005 ! ! D3 D(13,1,2,3) 3.0287 -DE/DX = -0.0007 ! ! D4 D(13,1,2,8) 178.9101 -DE/DX = 0.0005 ! ! D5 D(2,1,5,6) 0.8309 -DE/DX = -0.0002 ! ! D6 D(2,1,5,12) -179.6735 -DE/DX = -0.0001 ! ! D7 D(13,1,5,6) -179.2273 -DE/DX = -0.0002 ! ! D8 D(13,1,5,12) 0.2683 -DE/DX = -0.0001 ! ! D9 D(1,2,3,4) -36.0 -DE/DX = 0.0036 ! ! D10 D(8,2,3,4) 147.9849 -DE/DX = 0.0025 ! ! D11 D(1,2,8,7) 0.6914 -DE/DX = -0.0005 ! ! D12 D(1,2,8,9) -179.32 -DE/DX = -0.0004 ! ! D13 D(3,2,8,7) 176.8613 -DE/DX = 0.0005 ! ! D14 D(3,2,8,9) -3.1501 -DE/DX = 0.0006 ! ! D15 D(2,3,4,14) -165.927 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -46.7537 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 75.6656 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) -0.0489 -DE/DX = -0.0001 ! ! D19 D(1,5,6,11) 179.8585 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) -179.5401 -DE/DX = -0.0002 ! ! D21 D(12,5,6,11) 0.3672 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.4181 -DE/DX = 0.0001 ! ! D23 D(5,6,7,10) 179.9239 -DE/DX = 0.0002 ! ! D24 D(11,6,7,8) 179.6746 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.0166 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) 0.0967 -DE/DX = 0.0002 ! ! D27 D(6,7,8,9) -179.8915 -DE/DX = 0.0001 ! ! D28 D(10,7,8,2) 179.757 -DE/DX = 0.0001 ! ! D29 D(10,7,8,9) -0.2313 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01463782 RMS(Int)= 0.00480383 Iteration 2 RMS(Cart)= 0.00021889 RMS(Int)= 0.00480146 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00480146 Iteration 1 RMS(Cart)= 0.00596335 RMS(Int)= 0.00196298 Iteration 2 RMS(Cart)= 0.00243560 RMS(Int)= 0.00218726 Iteration 3 RMS(Cart)= 0.00099535 RMS(Int)= 0.00238775 Iteration 4 RMS(Cart)= 0.00040687 RMS(Int)= 0.00248317 Iteration 5 RMS(Cart)= 0.00016634 RMS(Int)= 0.00252412 Iteration 6 RMS(Cart)= 0.00006800 RMS(Int)= 0.00254116 Iteration 7 RMS(Cart)= 0.00002780 RMS(Int)= 0.00254818 Iteration 8 RMS(Cart)= 0.00001137 RMS(Int)= 0.00255105 Iteration 9 RMS(Cart)= 0.00000465 RMS(Int)= 0.00255223 Iteration 10 RMS(Cart)= 0.00000190 RMS(Int)= 0.00255271 Iteration 11 RMS(Cart)= 0.00000078 RMS(Int)= 0.00255291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123227 -0.710623 0.233900 2 6 0 0.132357 0.397715 1.049678 3 8 0 1.379280 0.723153 1.517835 4 6 0 2.278620 -0.344200 1.787390 5 6 0 -1.419681 -0.935535 -0.235655 6 6 0 -2.457407 -0.062021 0.088644 7 6 0 -2.191056 1.047980 0.896014 8 6 0 -0.905456 1.278522 1.378473 9 1 0 -0.680278 2.132762 2.009522 10 1 0 -2.990827 1.736004 1.157718 11 1 0 -3.462395 -0.242757 -0.281700 12 1 0 -1.612436 -1.799744 -0.866301 13 1 0 0.676321 -1.393475 -0.034998 14 1 0 3.092276 0.085766 2.375962 15 1 0 1.790481 -1.141710 2.362025 16 1 0 2.699670 -0.771837 0.867275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399724 0.000000 3 O 2.441665 1.371094 0.000000 4 C 2.883829 2.387698 1.421519 0.000000 5 C 1.397090 2.416290 3.695965 4.256738 0.000000 6 C 2.426970 2.800325 4.168843 5.039377 1.394658 7 C 2.794101 2.417583 3.638608 4.765577 2.410400 8 C 2.424589 1.400352 2.355392 3.597052 2.787811 9 H 3.398232 2.142911 2.543724 3.865199 3.873240 10 H 3.881051 3.399555 4.500376 5.700071 3.398104 11 H 3.410981 3.886517 5.254820 6.103334 2.157486 12 H 2.148109 3.397661 4.582519 4.929605 1.087072 13 H 1.085297 2.163511 2.717638 2.643755 2.154808 14 H 3.944886 3.258445 2.019158 1.092393 5.312377 15 H 2.894310 2.615618 2.087931 1.097501 4.134681 16 H 2.893727 2.827051 2.098012 1.098530 4.267588 6 7 8 9 10 6 C 0.000000 7 C 1.398175 0.000000 8 C 2.422658 1.392367 0.000000 9 H 3.415412 2.167742 1.085658 0.000000 10 H 2.158785 1.086968 2.146345 2.494319 0.000000 11 H 1.086196 2.160860 3.407111 4.316593 2.491947 12 H 2.155360 3.398543 3.874863 4.960231 4.300946 13 H 3.407097 3.879348 3.411670 4.295902 4.966305 14 H 6.004386 5.570431 4.289465 4.307741 6.419622 15 H 4.937463 4.774575 3.754061 4.117168 5.708985 16 H 5.263606 5.218406 4.178783 4.600595 6.225382 11 12 13 14 15 11 H 0.000000 12 H 2.487633 0.000000 13 H 4.302788 2.468710 0.000000 14 H 7.080594 6.016787 3.719908 0.000000 15 H 5.948959 4.736554 2.655270 1.789290 0.000000 16 H 6.290558 4.759846 2.300972 1.779258 1.788214 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9886127 1.5545317 1.2097124 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9876323422 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.78D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000109 0.000359 0.011203 Rot= 1.000000 0.000321 0.000883 0.000241 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.769389545 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000396802 -0.001280352 0.001701485 2 6 0.001667684 0.001306421 -0.003176965 3 8 -0.001753367 -0.001072257 0.004293767 4 6 0.000883916 0.000387791 -0.002211785 5 6 -0.000249285 0.000212185 -0.000022770 6 6 0.000027182 -0.000210601 -0.000042057 7 6 0.000235467 -0.000019857 0.000025701 8 6 -0.000115268 0.000449875 -0.000457107 9 1 -0.000009698 0.000010581 -0.000018846 10 1 0.000013153 -0.000015646 0.000020337 11 1 0.000008557 0.000002056 -0.000009901 12 1 -0.000003403 -0.000002775 0.000016065 13 1 -0.000190727 0.000060850 -0.000074468 14 1 -0.000062311 0.000045117 -0.000024044 15 1 0.000023051 0.000055237 0.000002367 16 1 -0.000078149 0.000071375 -0.000021780 ------------------------------------------------------------------- Cartesian Forces: Max 0.004293767 RMS 0.001004800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003192778 RMS 0.000533540 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 92 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00418 0.01798 0.01826 0.02029 0.02186 Eigenvalues --- 0.02283 0.02421 0.02598 0.02768 0.02873 Eigenvalues --- 0.09666 0.09814 0.11620 0.12599 0.13045 Eigenvalues --- 0.13878 0.15654 0.15911 0.18227 0.19377 Eigenvalues --- 0.20080 0.21181 0.21948 0.23045 0.27236 Eigenvalues --- 0.31756 0.33215 0.33555 0.34490 0.35165 Eigenvalues --- 0.35178 0.35270 0.35371 0.35601 0.37479 Eigenvalues --- 0.40095 0.42338 0.45847 0.47966 0.48352 Eigenvalues --- 0.500041000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.96952133D-05 EMin= 4.17960306D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00736159 RMS(Int)= 0.00003406 Iteration 2 RMS(Cart)= 0.00004952 RMS(Int)= 0.00000971 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000971 Iteration 1 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64510 0.00021 0.00000 0.00029 0.00030 2.64539 R2 2.64012 0.00015 0.00000 0.00052 0.00052 2.64063 R3 2.05091 -0.00016 0.00000 -0.00033 -0.00033 2.05058 R4 2.59099 -0.00033 0.00000 -0.00161 -0.00161 2.58939 R5 2.64628 0.00016 0.00000 0.00101 0.00102 2.64730 R6 2.68628 -0.00035 0.00000 -0.00119 -0.00119 2.68510 R7 2.06432 -0.00004 0.00000 -0.00021 -0.00021 2.06412 R8 2.07398 -0.00005 0.00000 -0.00001 -0.00001 2.07397 R9 2.07592 -0.00004 0.00000 -0.00011 -0.00011 2.07581 R10 2.63552 -0.00026 0.00000 -0.00080 -0.00081 2.63472 R11 2.05427 -0.00001 0.00000 0.00002 0.00002 2.05429 R12 2.64217 -0.00001 0.00000 0.00022 0.00022 2.64239 R13 2.05261 -0.00001 0.00000 -0.00006 -0.00006 2.05255 R14 2.63119 -0.00017 0.00000 -0.00080 -0.00080 2.63040 R15 2.05407 -0.00001 0.00000 0.00000 0.00000 2.05407 R16 2.05160 0.00000 0.00000 0.00001 0.00001 2.05160 A1 2.08610 0.00001 0.00000 0.00012 0.00013 2.08622 A2 2.10376 0.00013 0.00000 0.00110 0.00109 2.10485 A3 2.09333 -0.00014 0.00000 -0.00122 -0.00122 2.09211 A4 2.15676 0.00081 0.00000 0.00331 0.00327 2.16003 A5 2.09390 -0.00021 0.00000 -0.00123 -0.00126 2.09264 A6 2.03144 -0.00057 0.00000 -0.00274 -0.00278 2.02866 A7 2.05092 0.00073 0.00000 0.00253 0.00253 2.05346 A8 1.85236 -0.00008 0.00000 -0.00038 -0.00038 1.85198 A9 1.94283 0.00003 0.00000 0.00025 0.00025 1.94308 A10 1.95622 -0.00013 0.00000 -0.00066 -0.00066 1.95557 A11 1.91261 0.00003 0.00000 -0.00006 -0.00006 1.91255 A12 1.89549 0.00008 0.00000 0.00060 0.00060 1.89610 A13 1.90302 0.00007 0.00000 0.00025 0.00025 1.90327 A14 2.10772 0.00008 0.00000 0.00071 0.00071 2.10842 A15 2.08003 -0.00004 0.00000 -0.00058 -0.00058 2.07945 A16 2.09542 -0.00004 0.00000 -0.00013 -0.00013 2.09529 A17 2.08262 -0.00006 0.00000 -0.00068 -0.00069 2.08193 A18 2.10011 0.00003 0.00000 0.00017 0.00017 2.10029 A19 2.10045 0.00003 0.00000 0.00051 0.00051 2.10097 A20 2.10299 0.00011 0.00000 0.00032 0.00032 2.10331 A21 2.09599 -0.00004 0.00000 -0.00003 -0.00003 2.09596 A22 2.08418 -0.00007 0.00000 -0.00028 -0.00028 2.08390 A23 2.09298 0.00007 0.00000 0.00072 0.00072 2.09370 A24 2.06881 -0.00002 0.00000 -0.00063 -0.00063 2.06817 A25 2.12139 -0.00005 0.00000 -0.00008 -0.00009 2.12131 D1 -3.10069 -0.00032 0.00000 0.00804 0.00806 -3.09263 D2 -0.01096 0.00027 0.00000 -0.00801 -0.00800 -0.01896 D3 0.04085 -0.00039 0.00000 0.00902 0.00904 0.04989 D4 3.13059 0.00021 0.00000 -0.00702 -0.00702 3.12356 D5 0.01079 -0.00013 0.00000 0.00269 0.00269 0.01349 D6 -3.13831 -0.00008 0.00000 0.00215 0.00216 -3.13615 D7 -3.13075 -0.00007 0.00000 0.00171 0.00172 -3.12903 D8 0.00334 -0.00001 0.00000 0.00118 0.00118 0.00452 D9 -0.56549 0.00319 0.00000 0.00000 0.00000 -0.56549 D10 2.62626 0.00261 0.00000 0.01548 0.01549 2.64175 D11 0.00306 -0.00025 0.00000 0.00866 0.00866 0.01171 D12 -3.13738 -0.00023 0.00000 0.00679 0.00678 -3.13059 D13 3.09641 0.00034 0.00000 -0.00609 -0.00606 3.09036 D14 -0.04402 0.00037 0.00000 -0.00795 -0.00793 -0.05195 D15 -2.89595 -0.00004 0.00000 -0.01113 -0.01113 -2.90708 D16 -0.81602 -0.00003 0.00000 -0.01129 -0.01129 -0.82730 D17 1.32063 -0.00002 0.00000 -0.01126 -0.01126 1.30937 D18 -0.00264 -0.00002 0.00000 0.00201 0.00201 -0.00063 D19 3.13976 0.00003 0.00000 -0.00010 -0.00011 3.13965 D20 -3.13666 -0.00008 0.00000 0.00254 0.00255 -3.13411 D21 0.00574 -0.00003 0.00000 0.00043 0.00044 0.00617 D22 -0.00541 0.00004 0.00000 -0.00137 -0.00138 -0.00678 D23 -3.13996 0.00009 0.00000 -0.00270 -0.00270 3.14052 D24 3.13538 -0.00001 0.00000 0.00074 0.00074 3.13612 D25 0.00083 0.00003 0.00000 -0.00059 -0.00058 0.00024 D26 0.00519 0.00010 0.00000 -0.00395 -0.00395 0.00124 D27 -3.13760 0.00007 0.00000 -0.00203 -0.00202 -3.13961 D28 3.13979 0.00005 0.00000 -0.00263 -0.00264 3.13716 D29 -0.00299 0.00003 0.00000 -0.00071 -0.00071 -0.00370 Item Value Threshold Converged? Maximum Force 0.000810 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.028210 0.001800 NO RMS Displacement 0.007354 0.001200 NO Predicted change in Energy=-1.489693D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126260 -0.714624 0.236900 2 6 0 0.129496 0.389504 1.058580 3 8 0 1.374856 0.718909 1.525634 4 6 0 2.282684 -0.342160 1.788143 5 6 0 -1.422209 -0.935051 -0.236970 6 6 0 -2.458815 -0.060256 0.085621 7 6 0 -2.191302 1.048692 0.894254 8 6 0 -0.906864 1.275449 1.380375 9 1 0 -0.680857 2.129890 2.010862 10 1 0 -2.989468 1.739676 1.153041 11 1 0 -3.462980 -0.237884 -0.288352 12 1 0 -1.614769 -1.797256 -0.870433 13 1 0 0.671555 -1.398765 -0.033153 14 1 0 3.099608 0.094162 2.367228 15 1 0 1.805410 -1.141209 2.369716 16 1 0 2.696158 -0.769077 0.864333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399882 0.000000 3 O 2.443195 1.370244 0.000000 4 C 2.889307 2.388266 1.420891 0.000000 5 C 1.397364 2.416751 3.696746 4.263665 0.000000 6 C 2.427323 2.801479 4.168665 5.045777 1.394232 7 C 2.793886 2.418188 3.636602 4.769702 2.409648 8 C 2.424308 1.400890 2.353101 3.599466 2.787059 9 H 3.397908 2.143002 2.540131 3.865645 3.872495 10 H 3.880833 3.399974 4.497568 5.703770 3.397439 11 H 3.411286 3.887637 5.254584 6.110267 2.157180 12 H 2.148008 3.397863 4.583676 4.937153 1.087085 13 H 1.085120 2.164166 2.721946 2.651277 2.154164 14 H 3.949514 3.259042 2.018257 1.092283 5.318643 15 H 2.908990 2.621230 2.087556 1.097496 4.153894 16 H 2.891829 2.822728 2.096965 1.098473 4.266305 6 7 8 9 10 6 C 0.000000 7 C 1.398290 0.000000 8 C 2.422612 1.391946 0.000000 9 H 3.415322 2.167313 1.085662 0.000000 10 H 2.158873 1.086968 2.145793 2.493554 0.000000 11 H 1.086165 2.161249 3.407133 4.316590 2.492502 12 H 2.154907 3.397931 3.874118 4.959489 4.300481 13 H 3.406601 3.878928 3.411875 4.296327 4.965879 14 H 6.010461 5.574452 4.291986 4.308492 6.423303 15 H 4.956729 4.790236 3.765031 4.124365 5.724565 16 H 5.261422 5.214637 4.174704 4.595951 6.221216 11 12 13 14 15 11 H 0.000000 12 H 2.487236 0.000000 13 H 4.301994 2.467208 0.000000 14 H 7.087307 6.023726 3.726406 0.000000 15 H 5.969694 4.756741 2.669408 1.789161 0.000000 16 H 6.288547 4.759271 2.302390 1.779508 1.788321 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9972866 1.5525720 1.2081999 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9554161497 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.79D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000893 -0.001313 0.003395 Rot= 1.000000 -0.000423 0.000410 0.000064 Ang= -0.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.769403847 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000395265 -0.001463163 0.002176463 2 6 0.001032018 0.002426850 -0.004524305 3 8 -0.001439973 -0.001070272 0.004637746 4 6 0.000822175 0.000148120 -0.002290292 5 6 -0.000012888 -0.000017372 -0.000015854 6 6 0.000023550 -0.000018366 -0.000003171 7 6 -0.000034062 0.000004058 0.000004130 8 6 0.000021094 -0.000016756 0.000014776 9 1 -0.000017438 0.000007020 -0.000007325 10 1 -0.000002852 -0.000003380 -0.000000582 11 1 -0.000012490 0.000017151 0.000008100 12 1 0.000012062 -0.000002141 0.000006952 13 1 -0.000002500 -0.000012401 0.000007034 14 1 -0.000001481 0.000003825 0.000000916 15 1 -0.000001803 -0.000006480 -0.000010899 16 1 0.000009855 0.000003308 -0.000003690 ------------------------------------------------------------------- Cartesian Forces: Max 0.004637746 RMS 0.001164890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003469769 RMS 0.000539396 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 92 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.43D-05 DEPred=-1.49D-05 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 3.47D-02 DXNew= 6.1328D-01 1.0402D-01 Trust test= 9.60D-01 RLast= 3.47D-02 DXMaxT set to 3.65D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00431 0.01794 0.01826 0.02033 0.02180 Eigenvalues --- 0.02282 0.02415 0.02631 0.02768 0.02881 Eigenvalues --- 0.09667 0.09815 0.11621 0.12618 0.13008 Eigenvalues --- 0.13883 0.15655 0.15911 0.18224 0.19380 Eigenvalues --- 0.20092 0.21201 0.21961 0.23020 0.27115 Eigenvalues --- 0.31760 0.33221 0.33557 0.34491 0.35165 Eigenvalues --- 0.35178 0.35269 0.35372 0.35600 0.37474 Eigenvalues --- 0.40126 0.42335 0.45839 0.47995 0.48367 Eigenvalues --- 0.499981000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.64342412D-07 EMin= 4.31375294D-03 Quartic linear search produced a step of -0.03649. Iteration 1 RMS(Cart)= 0.00135385 RMS(Int)= 0.00000201 Iteration 2 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64539 -0.00004 -0.00001 -0.00006 -0.00007 2.64532 R2 2.64063 0.00001 -0.00002 0.00006 0.00004 2.64068 R3 2.05058 0.00000 0.00001 0.00001 0.00002 2.05060 R4 2.58939 0.00001 0.00006 -0.00007 -0.00001 2.58937 R5 2.64730 0.00000 -0.00004 0.00005 0.00002 2.64732 R6 2.68510 0.00000 0.00004 -0.00002 0.00002 2.68512 R7 2.06412 0.00000 0.00001 0.00000 0.00001 2.06413 R8 2.07397 0.00000 0.00000 -0.00002 -0.00002 2.07395 R9 2.07581 0.00001 0.00000 0.00004 0.00004 2.07585 R10 2.63472 0.00002 0.00003 -0.00004 -0.00001 2.63471 R11 2.05429 -0.00001 0.00000 -0.00002 -0.00002 2.05428 R12 2.64239 0.00001 -0.00001 0.00002 0.00001 2.64240 R13 2.05255 0.00001 0.00000 0.00001 0.00002 2.05257 R14 2.63040 0.00001 0.00003 0.00000 0.00002 2.63042 R15 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R16 2.05160 0.00000 0.00000 0.00000 0.00000 2.05160 A1 2.08622 -0.00002 0.00000 0.00008 0.00007 2.08629 A2 2.10485 0.00002 -0.00004 0.00000 -0.00004 2.10481 A3 2.09211 0.00000 0.00004 -0.00007 -0.00003 2.09208 A4 2.16003 -0.00001 -0.00012 0.00002 -0.00010 2.15993 A5 2.09264 0.00006 0.00005 -0.00007 -0.00002 2.09262 A6 2.02866 0.00002 0.00010 0.00003 0.00014 2.02880 A7 2.05346 0.00000 -0.00009 0.00005 -0.00004 2.05341 A8 1.85198 0.00000 0.00001 0.00006 0.00007 1.85205 A9 1.94308 0.00000 -0.00001 0.00006 0.00005 1.94313 A10 1.95557 0.00000 0.00002 -0.00015 -0.00012 1.95544 A11 1.91255 0.00001 0.00000 0.00005 0.00005 1.91261 A12 1.89610 0.00000 -0.00002 0.00001 -0.00001 1.89609 A13 1.90327 -0.00001 -0.00001 -0.00003 -0.00004 1.90323 A14 2.10842 -0.00001 -0.00003 -0.00004 -0.00007 2.10836 A15 2.07945 -0.00001 0.00002 -0.00008 -0.00006 2.07939 A16 2.09529 0.00002 0.00000 0.00012 0.00013 2.09541 A17 2.08193 0.00002 0.00003 0.00000 0.00002 2.08196 A18 2.10029 0.00002 -0.00001 0.00018 0.00018 2.10046 A19 2.10097 -0.00003 -0.00002 -0.00018 -0.00020 2.10077 A20 2.10331 -0.00001 -0.00001 0.00001 0.00000 2.10331 A21 2.09596 0.00000 0.00000 -0.00002 -0.00002 2.09594 A22 2.08390 0.00001 0.00001 0.00001 0.00002 2.08392 A23 2.09370 -0.00003 -0.00003 0.00002 -0.00001 2.09369 A24 2.06817 0.00003 0.00002 0.00013 0.00015 2.06832 A25 2.12131 0.00000 0.00000 -0.00014 -0.00014 2.12117 D1 -3.09263 -0.00061 -0.00029 -0.00003 -0.00032 -3.09295 D2 -0.01896 0.00050 0.00029 -0.00027 0.00002 -0.01894 D3 0.04989 -0.00066 -0.00033 0.00038 0.00005 0.04994 D4 3.12356 0.00045 0.00026 0.00013 0.00039 3.12395 D5 0.01349 -0.00021 -0.00010 0.00010 0.00000 0.01349 D6 -3.13615 -0.00013 -0.00008 0.00019 0.00012 -3.13603 D7 -3.12903 -0.00016 -0.00006 -0.00030 -0.00037 -3.12939 D8 0.00452 -0.00008 -0.00004 -0.00021 -0.00025 0.00427 D9 -0.56549 0.00347 0.00000 0.00000 0.00000 -0.56549 D10 2.64175 0.00239 -0.00057 0.00024 -0.00033 2.64142 D11 0.01171 -0.00050 -0.00032 0.00032 0.00000 0.01171 D12 -3.13059 -0.00042 -0.00025 0.00029 0.00004 -3.13056 D13 3.09036 0.00053 0.00022 0.00009 0.00031 3.09067 D14 -0.05195 0.00061 0.00029 0.00006 0.00035 -0.05160 D15 -2.90708 0.00001 0.00041 0.00301 0.00341 -2.90366 D16 -0.82730 0.00002 0.00041 0.00314 0.00355 -0.82375 D17 1.30937 0.00002 0.00041 0.00304 0.00345 1.31281 D18 -0.00063 -0.00010 -0.00007 0.00003 -0.00004 -0.00067 D19 3.13965 0.00004 0.00000 -0.00004 -0.00003 3.13962 D20 -3.13411 -0.00018 -0.00009 -0.00006 -0.00015 -3.13426 D21 0.00617 -0.00004 -0.00002 -0.00013 -0.00015 0.00603 D22 -0.00678 0.00011 0.00005 0.00001 0.00006 -0.00672 D23 3.14052 0.00016 0.00010 -0.00005 0.00005 3.14057 D24 3.13612 -0.00003 -0.00003 0.00008 0.00005 3.13617 D25 0.00024 0.00003 0.00002 0.00002 0.00004 0.00028 D26 0.00124 0.00019 0.00014 -0.00018 -0.00004 0.00120 D27 -3.13961 0.00011 0.00007 -0.00015 -0.00008 -3.13969 D28 3.13716 0.00014 0.00010 -0.00012 -0.00003 3.13713 D29 -0.00370 0.00006 0.00003 -0.00009 -0.00007 -0.00376 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.005744 0.001800 NO RMS Displacement 0.001354 0.001200 NO Predicted change in Energy=-1.038391D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126256 -0.714565 0.236947 2 6 0 0.129657 0.389780 1.058221 3 8 0 1.375111 0.719044 1.525106 4 6 0 2.282666 -0.342200 1.787912 5 6 0 -1.422303 -0.935257 -0.236597 6 6 0 -2.458861 -0.060408 0.085987 7 6 0 -2.191233 1.048775 0.894271 8 6 0 -0.906681 1.275763 1.380018 9 1 0 -0.680716 2.130467 2.010161 10 1 0 -2.989404 1.739754 1.153058 11 1 0 -3.463173 -0.238007 -0.287630 12 1 0 -1.614873 -1.797744 -0.869660 13 1 0 0.671484 -1.398930 -0.032802 14 1 0 3.098024 0.093262 2.369856 15 1 0 1.804237 -1.142583 2.366677 16 1 0 2.698563 -0.767150 0.864257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399843 0.000000 3 O 2.443090 1.370237 0.000000 4 C 2.889127 2.388240 1.420902 0.000000 5 C 1.397386 2.416787 3.696733 4.263467 0.000000 6 C 2.427293 2.801488 4.168686 5.045596 1.394228 7 C 2.793845 2.418199 3.636686 4.769610 2.409668 8 C 2.424269 1.400899 2.353202 3.599461 2.787099 9 H 3.397929 2.143102 2.540437 3.865891 3.872536 10 H 3.880793 3.399995 4.497695 5.703709 3.397444 11 H 3.411349 3.887655 5.254612 6.110106 2.157292 12 H 2.147984 3.397848 4.583571 4.936812 1.087076 13 H 1.085132 2.164115 2.721760 2.650960 2.154175 14 H 3.949414 3.258759 2.018325 1.092288 5.318346 15 H 2.906158 2.620002 2.087593 1.097486 4.150973 16 H 2.894113 2.824072 2.096906 1.098495 4.268686 6 7 8 9 10 6 C 0.000000 7 C 1.398297 0.000000 8 C 2.422629 1.391959 0.000000 9 H 3.415286 2.167240 1.085660 0.000000 10 H 2.158865 1.086968 2.145818 2.493456 0.000000 11 H 1.086174 2.161141 3.407081 4.316432 2.492304 12 H 2.154974 3.397987 3.874150 4.959522 4.300536 13 H 3.406584 3.878901 3.411840 4.296369 4.965854 14 H 6.009878 5.573742 4.291358 4.307953 6.422485 15 H 4.954458 4.788925 3.764435 4.124918 5.723611 16 H 5.263479 5.216185 4.175798 4.596608 6.222615 11 12 13 14 15 11 H 0.000000 12 H 2.487519 0.000000 13 H 4.302101 2.467147 0.000000 14 H 7.086697 6.023434 3.726593 0.000000 15 H 5.967345 4.753254 2.665772 1.789192 0.000000 16 H 6.290773 4.761756 2.304975 1.779523 1.788305 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9970784 1.5526192 1.2082385 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9565949940 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.79D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000062 -0.000190 -0.000155 Rot= 1.000000 0.000078 -0.000046 0.000015 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.769403930 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000409119 -0.001505994 0.002162935 2 6 0.001034225 0.002435065 -0.004503239 3 8 -0.001461888 -0.001060121 0.004657196 4 6 0.000832234 0.000142843 -0.002314579 5 6 0.000001587 -0.000006648 -0.000000387 6 6 0.000004019 -0.000005432 -0.000001269 7 6 -0.000008211 -0.000001360 -0.000003526 8 6 0.000007173 -0.000001372 0.000004792 9 1 -0.000003162 0.000000453 -0.000001204 10 1 -0.000000049 -0.000002569 0.000000119 11 1 -0.000001261 -0.000001274 0.000001363 12 1 0.000002120 -0.000000742 0.000000532 13 1 0.000000707 0.000000392 -0.000004576 14 1 0.000000688 0.000004083 -0.000000346 15 1 0.000002561 0.000003118 0.000002414 16 1 -0.000001626 -0.000000444 -0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.004657196 RMS 0.001167379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003459291 RMS 0.000537690 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 92 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.30D-08 DEPred=-1.04D-07 R= 7.99D-01 Trust test= 7.99D-01 RLast= 6.10D-03 DXMaxT set to 3.65D-01 ITU= 0 1 0 Eigenvalues --- 0.00552 0.01800 0.01838 0.02022 0.02193 Eigenvalues --- 0.02283 0.02414 0.02590 0.02769 0.02866 Eigenvalues --- 0.09670 0.09821 0.11609 0.12598 0.12792 Eigenvalues --- 0.13761 0.15638 0.15876 0.18225 0.19373 Eigenvalues --- 0.20092 0.21206 0.21917 0.23016 0.27116 Eigenvalues --- 0.31771 0.33216 0.33552 0.34490 0.35159 Eigenvalues --- 0.35179 0.35269 0.35368 0.35598 0.37455 Eigenvalues --- 0.40041 0.42333 0.45825 0.47959 0.48352 Eigenvalues --- 0.499971000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.41272985D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82016 0.17984 Iteration 1 RMS(Cart)= 0.00031014 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64532 -0.00001 0.00001 -0.00002 0.00000 2.64532 R2 2.64068 0.00000 -0.00001 0.00001 0.00000 2.64067 R3 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R4 2.58937 0.00000 0.00000 0.00002 0.00002 2.58939 R5 2.64732 -0.00002 0.00000 0.00000 -0.00001 2.64731 R6 2.68512 0.00000 0.00000 -0.00001 -0.00001 2.68511 R7 2.06413 0.00000 0.00000 0.00000 0.00000 2.06412 R8 2.07395 0.00000 0.00000 0.00000 0.00001 2.07395 R9 2.07585 0.00000 -0.00001 0.00000 0.00000 2.07585 R10 2.63471 0.00001 0.00000 0.00000 0.00000 2.63471 R11 2.05428 0.00000 0.00000 -0.00001 0.00000 2.05427 R12 2.64240 0.00001 0.00000 0.00000 0.00000 2.64240 R13 2.05257 0.00000 0.00000 0.00001 0.00000 2.05257 R14 2.63042 0.00001 0.00000 0.00002 0.00001 2.63043 R15 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R16 2.05160 0.00000 0.00000 0.00000 0.00000 2.05160 A1 2.08629 -0.00003 -0.00001 0.00002 0.00001 2.08630 A2 2.10481 0.00002 0.00001 0.00002 0.00003 2.10483 A3 2.09208 0.00001 0.00001 -0.00004 -0.00003 2.09205 A4 2.15993 0.00000 0.00002 -0.00001 0.00001 2.15994 A5 2.09262 0.00006 0.00000 0.00000 0.00000 2.09262 A6 2.02880 0.00000 -0.00002 0.00002 -0.00001 2.02879 A7 2.05341 0.00000 0.00001 0.00001 0.00002 2.05343 A8 1.85205 0.00000 -0.00001 -0.00001 -0.00002 1.85204 A9 1.94313 0.00000 -0.00001 0.00000 0.00000 1.94313 A10 1.95544 0.00000 0.00002 0.00001 0.00004 1.95548 A11 1.91261 0.00000 -0.00001 0.00000 -0.00001 1.91259 A12 1.89609 0.00000 0.00000 0.00000 0.00001 1.89609 A13 1.90323 0.00000 0.00001 -0.00001 -0.00001 1.90322 A14 2.10836 0.00000 0.00001 -0.00002 -0.00001 2.10835 A15 2.07939 0.00000 0.00001 -0.00001 0.00000 2.07939 A16 2.09541 0.00000 -0.00002 0.00003 0.00000 2.09542 A17 2.08196 0.00001 0.00000 0.00001 0.00001 2.08196 A18 2.10046 0.00000 -0.00003 0.00005 0.00002 2.10048 A19 2.10077 -0.00001 0.00004 -0.00006 -0.00002 2.10075 A20 2.10331 0.00000 0.00000 0.00000 0.00000 2.10331 A21 2.09594 0.00000 0.00000 0.00001 0.00001 2.09595 A22 2.08392 0.00000 0.00000 0.00000 -0.00001 2.08391 A23 2.09369 -0.00003 0.00000 0.00000 0.00000 2.09369 A24 2.06832 0.00002 -0.00003 0.00004 0.00001 2.06833 A25 2.12117 0.00001 0.00003 -0.00003 -0.00001 2.12116 D1 -3.09295 -0.00060 0.00006 -0.00011 -0.00005 -3.09300 D2 -0.01894 0.00050 0.00000 0.00005 0.00005 -0.01889 D3 0.04994 -0.00066 -0.00001 -0.00012 -0.00013 0.04981 D4 3.12395 0.00044 -0.00007 0.00004 -0.00003 3.12392 D5 0.01349 -0.00020 0.00000 -0.00002 -0.00002 0.01347 D6 -3.13603 -0.00013 -0.00002 -0.00001 -0.00003 -3.13607 D7 -3.12939 -0.00014 0.00007 -0.00001 0.00006 -3.12934 D8 0.00427 -0.00007 0.00005 0.00000 0.00005 0.00432 D9 -0.56549 0.00346 0.00000 0.00000 0.00000 -0.56549 D10 2.64142 0.00239 0.00006 -0.00015 -0.00009 2.64133 D11 0.01171 -0.00050 0.00000 -0.00005 -0.00005 0.01166 D12 -3.13056 -0.00042 -0.00001 -0.00002 -0.00003 -3.13058 D13 3.09067 0.00053 -0.00006 0.00010 0.00004 3.09071 D14 -0.05160 0.00060 -0.00006 0.00013 0.00006 -0.05154 D15 -2.90366 0.00000 -0.00061 -0.00016 -0.00078 -2.90444 D16 -0.82375 0.00000 -0.00064 -0.00017 -0.00081 -0.82456 D17 1.31281 -0.00001 -0.00062 -0.00017 -0.00079 1.31202 D18 -0.00067 -0.00010 0.00001 -0.00001 0.00000 -0.00067 D19 3.13962 0.00004 0.00001 -0.00001 0.00000 3.13962 D20 -3.13426 -0.00017 0.00003 -0.00002 0.00001 -3.13425 D21 0.00603 -0.00004 0.00003 -0.00002 0.00001 0.00603 D22 -0.00672 0.00010 -0.00001 0.00000 -0.00001 -0.00673 D23 3.14057 0.00016 -0.00001 0.00002 0.00001 3.14058 D24 3.13617 -0.00003 -0.00001 0.00001 0.00000 3.13617 D25 0.00028 0.00003 -0.00001 0.00002 0.00001 0.00029 D26 0.00120 0.00019 0.00001 0.00003 0.00003 0.00123 D27 -3.13969 0.00012 0.00001 -0.00001 0.00001 -3.13969 D28 3.13713 0.00014 0.00000 0.00001 0.00002 3.13715 D29 -0.00376 0.00006 0.00001 -0.00002 -0.00001 -0.00377 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001382 0.001800 YES RMS Displacement 0.000310 0.001200 YES Predicted change in Energy=-1.061719D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3998 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3974 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0851 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3702 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4009 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4209 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0923 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0975 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0985 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3942 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0871 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3983 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0862 -DE/DX = 0.0 ! ! R14 R(7,8) 1.392 -DE/DX = 0.0 ! ! R15 R(7,10) 1.087 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0857 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.5359 -DE/DX = 0.0 ! ! A2 A(2,1,13) 120.5965 -DE/DX = 0.0 ! ! A3 A(5,1,13) 119.8676 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.7551 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8983 -DE/DX = 0.0001 ! ! A6 A(3,2,8) 116.2415 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.652 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.1149 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.3332 -DE/DX = 0.0 ! ! A10 A(3,4,16) 112.0386 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.5843 -DE/DX = 0.0 ! ! A12 A(14,4,16) 108.6377 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.047 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.7999 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.1402 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0583 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.2873 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.3477 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.365 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.5108 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0884 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.3999 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.9598 -DE/DX = 0.0 ! ! A24 A(2,8,9) 118.5062 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.534 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -177.2131 -DE/DX = -0.0006 ! ! D2 D(5,1,2,8) -1.0852 -DE/DX = 0.0005 ! ! D3 D(13,1,2,3) 2.8613 -DE/DX = -0.0007 ! ! D4 D(13,1,2,8) 178.9891 -DE/DX = 0.0004 ! ! D5 D(2,1,5,6) 0.7728 -DE/DX = -0.0002 ! ! D6 D(2,1,5,12) -179.6815 -DE/DX = -0.0001 ! ! D7 D(13,1,5,6) -179.3011 -DE/DX = -0.0001 ! ! D8 D(13,1,5,12) 0.2447 -DE/DX = -0.0001 ! ! D9 D(1,2,3,4) -32.4 -DE/DX = 0.0035 ! ! D10 D(8,2,3,4) 151.3423 -DE/DX = 0.0024 ! ! D11 D(1,2,8,7) 0.6711 -DE/DX = -0.0005 ! ! D12 D(1,2,8,9) -179.3677 -DE/DX = -0.0004 ! ! D13 D(3,2,8,7) 177.0821 -DE/DX = 0.0005 ! ! D14 D(3,2,8,9) -2.9566 -DE/DX = 0.0006 ! ! D15 D(2,3,4,14) -166.3676 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -47.1975 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 75.2187 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) -0.0385 -DE/DX = -0.0001 ! ! D19 D(1,5,6,11) 179.8869 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) -179.5801 -DE/DX = -0.0002 ! ! D21 D(12,5,6,11) 0.3453 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.3853 -DE/DX = 0.0001 ! ! D23 D(5,6,7,10) 179.9415 -DE/DX = 0.0002 ! ! D24 D(11,6,7,8) 179.6894 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.0161 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) 0.0689 -DE/DX = 0.0002 ! ! D27 D(6,7,8,9) -179.8912 -DE/DX = 0.0001 ! ! D28 D(10,7,8,2) 179.7444 -DE/DX = 0.0001 ! ! D29 D(10,7,8,9) -0.2156 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01452218 RMS(Int)= 0.00480357 Iteration 2 RMS(Cart)= 0.00022202 RMS(Int)= 0.00480117 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00480117 Iteration 1 RMS(Cart)= 0.00591642 RMS(Int)= 0.00196263 Iteration 2 RMS(Cart)= 0.00241625 RMS(Int)= 0.00218686 Iteration 3 RMS(Cart)= 0.00098734 RMS(Int)= 0.00238728 Iteration 4 RMS(Cart)= 0.00040355 RMS(Int)= 0.00248264 Iteration 5 RMS(Cart)= 0.00016496 RMS(Int)= 0.00252356 Iteration 6 RMS(Cart)= 0.00006743 RMS(Int)= 0.00254059 Iteration 7 RMS(Cart)= 0.00002757 RMS(Int)= 0.00254760 Iteration 8 RMS(Cart)= 0.00001127 RMS(Int)= 0.00255048 Iteration 9 RMS(Cart)= 0.00000461 RMS(Int)= 0.00255165 Iteration 10 RMS(Cart)= 0.00000188 RMS(Int)= 0.00255213 Iteration 11 RMS(Cart)= 0.00000077 RMS(Int)= 0.00255233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126890 -0.718502 0.258484 2 6 0 0.125599 0.393999 1.069561 3 8 0 1.365732 0.716548 1.554989 4 6 0 2.284442 -0.344964 1.774647 5 6 0 -1.419385 -0.938823 -0.224836 6 6 0 -2.456005 -0.058123 0.081727 7 6 0 -2.192650 1.055488 0.885506 8 6 0 -0.911736 1.282402 1.380838 9 1 0 -0.689281 2.139310 2.009234 10 1 0 -2.991560 1.749387 1.134002 11 1 0 -3.457647 -0.235847 -0.298941 12 1 0 -1.609358 -1.806292 -0.851847 13 1 0 0.670638 -1.408684 0.003285 14 1 0 3.093304 0.074077 2.377387 15 1 0 1.813490 -1.174876 2.316953 16 1 0 2.707551 -0.725099 0.834791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399734 0.000000 3 O 2.442993 1.370258 0.000000 4 C 2.872770 2.388266 1.420946 0.000000 5 C 1.397385 2.416372 3.696607 4.250757 0.000000 6 C 2.427370 2.800877 4.168488 5.041835 1.394344 7 C 2.794201 2.417793 3.636642 4.774536 2.409994 8 C 2.424723 1.400792 2.353163 3.608180 2.787425 9 H 3.398309 2.143158 2.540407 3.881969 3.872857 10 H 3.881152 3.399693 4.497775 5.712524 3.397741 11 H 3.411396 3.887050 5.254436 6.106002 2.157355 12 H 2.147984 3.397524 4.583530 4.918906 1.087077 13 H 1.085140 2.164181 2.721682 2.621753 2.154300 14 H 3.935426 3.258839 2.018320 1.092313 5.306778 15 H 2.865423 2.620368 2.087717 1.097564 4.119210 16 H 2.892443 2.823822 2.097024 1.098569 4.266156 6 7 8 9 10 6 C 0.000000 7 C 1.398408 0.000000 8 C 2.422698 1.391972 0.000000 9 H 3.415452 2.167384 1.085661 0.000000 10 H 2.158979 1.086970 2.145850 2.493704 0.000000 11 H 1.086177 2.161175 3.407111 4.316584 2.492331 12 H 2.155103 3.398295 3.874480 4.959849 4.300806 13 H 3.406768 3.879288 3.412258 4.296682 4.966249 14 H 6.006860 5.579443 4.300407 4.325352 6.432592 15 H 4.946914 4.803407 3.787002 4.164419 5.747973 16 H 5.260634 5.213926 4.174621 4.595935 6.220327 11 12 13 14 15 11 H 0.000000 12 H 2.487605 0.000000 13 H 4.302282 2.467332 0.000000 14 H 7.083343 6.006561 3.701925 0.000000 15 H 5.958990 4.707002 2.591108 1.789262 0.000000 16 H 6.287637 4.759142 2.303845 1.779632 1.788421 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9980335 1.5557287 1.2077689 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0285621990 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.79D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000113 -0.000271 0.011130 Rot= 1.000000 0.000285 0.000900 0.000276 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.769747241 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000380645 -0.001200867 0.001605931 2 6 0.001599829 0.001272038 -0.003000945 3 8 -0.001651567 -0.001192436 0.004046309 4 6 0.000838006 0.000482489 -0.002062398 5 6 -0.000245131 0.000201141 -0.000025319 6 6 0.000029549 -0.000207497 -0.000035227 7 6 0.000219799 -0.000018355 0.000040376 8 6 -0.000103335 0.000430069 -0.000444642 9 1 -0.000007593 0.000014228 -0.000022719 10 1 0.000013262 -0.000012413 0.000017255 11 1 0.000008887 0.000005663 -0.000013023 12 1 -0.000003476 -0.000000971 0.000014091 13 1 -0.000179260 0.000081490 -0.000083093 14 1 -0.000062029 0.000039502 -0.000018479 15 1 0.000048668 0.000052557 0.000023084 16 1 -0.000124965 0.000053362 -0.000041202 ------------------------------------------------------------------- Cartesian Forces: Max 0.004046309 RMS 0.000954475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002994196 RMS 0.000498801 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 93 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00552 0.01800 0.01838 0.02022 0.02193 Eigenvalues --- 0.02283 0.02414 0.02590 0.02769 0.02867 Eigenvalues --- 0.09670 0.09821 0.11608 0.12597 0.12791 Eigenvalues --- 0.13761 0.15638 0.15876 0.18223 0.19374 Eigenvalues --- 0.20090 0.21205 0.21918 0.23018 0.27122 Eigenvalues --- 0.31770 0.33216 0.33552 0.34490 0.35159 Eigenvalues --- 0.35179 0.35269 0.35368 0.35598 0.37455 Eigenvalues --- 0.40039 0.42335 0.45823 0.47959 0.48353 Eigenvalues --- 0.499971000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.89027799D-05 EMin= 5.52139260D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00784019 RMS(Int)= 0.00004463 Iteration 2 RMS(Cart)= 0.00005861 RMS(Int)= 0.00000885 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000885 Iteration 1 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64511 0.00019 0.00000 0.00024 0.00024 2.64536 R2 2.64067 0.00014 0.00000 0.00050 0.00050 2.64118 R3 2.05062 -0.00016 0.00000 -0.00037 -0.00037 2.05024 R4 2.58941 -0.00031 0.00000 -0.00146 -0.00146 2.58795 R5 2.64711 0.00016 0.00000 0.00099 0.00099 2.64811 R6 2.68520 -0.00034 0.00000 -0.00113 -0.00113 2.68407 R7 2.06417 -0.00004 0.00000 -0.00022 -0.00022 2.06395 R8 2.07409 -0.00005 0.00000 0.00002 0.00002 2.07411 R9 2.07599 -0.00003 0.00000 -0.00013 -0.00013 2.07586 R10 2.63493 -0.00025 0.00000 -0.00075 -0.00076 2.63417 R11 2.05428 -0.00001 0.00000 0.00003 0.00003 2.05431 R12 2.64261 0.00000 0.00000 0.00022 0.00021 2.64282 R13 2.05258 0.00000 0.00000 -0.00006 -0.00006 2.05252 R14 2.63045 -0.00016 0.00000 -0.00079 -0.00079 2.62966 R15 2.05408 -0.00001 0.00000 0.00001 0.00001 2.05409 R16 2.05160 0.00000 0.00000 0.00001 0.00001 2.05161 A1 2.08584 0.00001 0.00000 0.00006 0.00006 2.08590 A2 2.10507 0.00011 0.00000 0.00099 0.00099 2.10606 A3 2.09228 -0.00012 0.00000 -0.00105 -0.00105 2.09122 A4 2.15990 0.00071 0.00000 0.00305 0.00301 2.16291 A5 2.09353 -0.00019 0.00000 -0.00111 -0.00114 2.09239 A6 2.02884 -0.00050 0.00000 -0.00252 -0.00256 2.02629 A7 2.05337 0.00065 0.00000 0.00227 0.00227 2.05565 A8 1.85197 -0.00007 0.00000 -0.00042 -0.00042 1.85155 A9 1.94317 0.00007 0.00000 0.00037 0.00037 1.94353 A10 1.95547 -0.00017 0.00000 -0.00075 -0.00075 1.95473 A11 1.91258 0.00001 0.00000 -0.00013 -0.00013 1.91245 A12 1.89613 0.00011 0.00000 0.00075 0.00075 1.89688 A13 1.90322 0.00006 0.00000 0.00019 0.00019 1.90340 A14 2.10832 0.00007 0.00000 0.00069 0.00069 2.10901 A15 2.07939 -0.00004 0.00000 -0.00057 -0.00056 2.07883 A16 2.09545 -0.00004 0.00000 -0.00012 -0.00012 2.09533 A17 2.08214 -0.00006 0.00000 -0.00062 -0.00063 2.08151 A18 2.10039 0.00002 0.00000 0.00011 0.00011 2.10051 A19 2.10065 0.00003 0.00000 0.00051 0.00052 2.10117 A20 2.10325 0.00011 0.00000 0.00027 0.00027 2.10353 A21 2.09596 -0.00004 0.00000 -0.00006 -0.00006 2.09590 A22 2.08395 -0.00006 0.00000 -0.00020 -0.00020 2.08375 A23 2.09323 0.00006 0.00000 0.00067 0.00068 2.09390 A24 2.06857 -0.00002 0.00000 -0.00060 -0.00060 2.06796 A25 2.12139 -0.00004 0.00000 -0.00007 -0.00007 2.12132 D1 -3.10395 -0.00031 0.00000 0.00754 0.00756 -3.09640 D2 -0.00980 0.00025 0.00000 -0.00794 -0.00794 -0.01774 D3 0.03779 -0.00038 0.00000 0.00864 0.00865 0.04644 D4 3.13194 0.00018 0.00000 -0.00684 -0.00684 3.12510 D5 0.00975 -0.00012 0.00000 0.00264 0.00264 0.01239 D6 -3.13849 -0.00007 0.00000 0.00223 0.00223 -3.13626 D7 -3.13199 -0.00006 0.00000 0.00155 0.00156 -3.13043 D8 0.00296 -0.00001 0.00000 0.00114 0.00114 0.00410 D9 -0.50266 0.00299 0.00000 0.00000 0.00000 -0.50266 D10 2.68476 0.00245 0.00000 0.01492 0.01493 2.69970 D11 0.00264 -0.00023 0.00000 0.00862 0.00862 0.01126 D12 -3.13825 -0.00021 0.00000 0.00684 0.00683 -3.13141 D13 3.10026 0.00032 0.00000 -0.00558 -0.00555 3.09471 D14 -0.04063 0.00034 0.00000 -0.00736 -0.00734 -0.04796 D15 -2.90443 -0.00007 0.00000 -0.01469 -0.01469 -2.91912 D16 -0.82458 -0.00007 0.00000 -0.01490 -0.01490 -0.83948 D17 1.31202 -0.00007 0.00000 -0.01493 -0.01493 1.29709 D18 -0.00246 -0.00002 0.00000 0.00202 0.00202 -0.00044 D19 3.14026 0.00002 0.00000 -0.00016 -0.00016 3.14010 D20 -3.13734 -0.00007 0.00000 0.00243 0.00243 -3.13491 D21 0.00538 -0.00003 0.00000 0.00025 0.00025 0.00563 D22 -0.00483 0.00004 0.00000 -0.00136 -0.00136 -0.00620 D23 -3.13965 0.00007 0.00000 -0.00284 -0.00284 3.14070 D24 3.13563 0.00000 0.00000 0.00082 0.00082 3.13645 D25 0.00082 0.00003 0.00000 -0.00066 -0.00065 0.00016 D26 0.00473 0.00008 0.00000 -0.00395 -0.00395 0.00079 D27 -3.13759 0.00006 0.00000 -0.00211 -0.00211 -3.13969 D28 3.13960 0.00005 0.00000 -0.00248 -0.00248 3.13711 D29 -0.00272 0.00003 0.00000 -0.00065 -0.00064 -0.00337 Item Value Threshold Converged? Maximum Force 0.000714 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.028537 0.001800 NO RMS Displacement 0.007834 0.001200 NO Predicted change in Energy=-1.449896D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.129558 -0.722075 0.261054 2 6 0 0.122758 0.386105 1.078299 3 8 0 1.361420 0.712198 1.562932 4 6 0 2.287939 -0.343132 1.775618 5 6 0 -1.421458 -0.938082 -0.226556 6 6 0 -2.457105 -0.056407 0.078669 7 6 0 -2.192835 1.055994 0.884019 8 6 0 -0.913139 1.279299 1.382955 9 1 0 -0.689943 2.136308 2.010959 10 1 0 -2.990254 1.752607 1.129723 11 1 0 -3.457834 -0.231166 -0.305670 12 1 0 -1.611093 -1.803488 -0.856541 13 1 0 0.666441 -1.413260 0.004638 14 1 0 3.101865 0.083152 2.366122 15 1 0 1.828591 -1.173090 2.327736 16 1 0 2.700447 -0.724961 0.831825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399862 0.000000 3 O 2.444389 1.369486 0.000000 4 C 2.877811 2.388734 1.420349 0.000000 5 C 1.397651 2.416758 3.697310 4.257029 0.000000 6 C 2.427726 2.801922 4.168324 5.047504 1.393944 7 C 2.794052 2.418360 3.634811 4.778058 2.409302 8 C 2.424491 1.401318 2.351088 3.610175 2.786699 9 H 3.398022 2.143256 2.537107 3.882111 3.872139 10 H 3.881007 3.400119 4.495241 5.715647 3.397119 11 H 3.411684 3.888062 5.254219 6.112136 2.157039 12 H 2.147887 3.397670 4.584578 4.925785 1.087093 13 H 1.084943 2.164730 2.725591 2.628841 2.153733 14 H 3.939772 3.259655 2.017415 1.092194 5.312754 15 H 2.882523 2.627175 2.087459 1.097573 4.140345 16 H 2.886991 2.817747 2.095933 1.098500 4.260949 6 7 8 9 10 6 C 0.000000 7 C 1.398522 0.000000 8 C 2.422623 1.391555 0.000000 9 H 3.415349 2.166970 1.085666 0.000000 10 H 2.159049 1.086976 2.145357 2.493038 0.000000 11 H 1.086147 2.161565 3.407115 4.316587 2.492857 12 H 2.154681 3.397736 3.873765 4.959140 4.300365 13 H 3.406328 3.878915 3.412434 4.297038 4.965878 14 H 6.012826 5.583628 4.303213 4.326592 6.436589 15 H 4.967140 4.819233 3.797882 4.170788 5.763350 16 H 5.254955 5.207565 4.168789 4.590420 6.213788 11 12 13 14 15 11 H 0.000000 12 H 2.487189 0.000000 13 H 4.301544 2.465982 0.000000 14 H 7.089917 6.013065 3.707715 0.000000 15 H 5.980663 4.729529 2.608651 1.789091 0.000000 16 H 6.281891 4.754279 2.301125 1.779959 1.788492 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0056855 1.5539751 1.2064569 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0005686702 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.80D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000631 -0.000900 0.003365 Rot= 1.000000 -0.000518 0.000442 0.000041 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.769761157 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000422269 -0.001361134 0.002081175 2 6 0.001035264 0.002351478 -0.004305238 3 8 -0.001374988 -0.001182258 0.004397445 4 6 0.000768934 0.000255938 -0.002157946 5 6 -0.000017202 -0.000026520 -0.000015396 6 6 0.000032905 -0.000028208 -0.000009651 7 6 -0.000050605 0.000005073 -0.000005808 8 6 0.000040698 -0.000022837 0.000029521 9 1 -0.000016330 0.000006803 -0.000006750 10 1 0.000004377 -0.000002924 0.000002292 11 1 -0.000013961 0.000021008 0.000009292 12 1 0.000010028 0.000003680 0.000003227 13 1 0.000000159 -0.000012237 -0.000007304 14 1 0.000001459 0.000000851 0.000001236 15 1 0.000002986 -0.000002922 -0.000006397 16 1 -0.000001456 -0.000005791 -0.000009698 ------------------------------------------------------------------- Cartesian Forces: Max 0.004397445 RMS 0.001112883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003266312 RMS 0.000507824 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 93 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.39D-05 DEPred=-1.45D-05 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 3.78D-02 DXNew= 6.1328D-01 1.1340D-01 Trust test= 9.60D-01 RLast= 3.78D-02 DXMaxT set to 3.65D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00552 0.01799 0.01838 0.02029 0.02192 Eigenvalues --- 0.02280 0.02434 0.02625 0.02768 0.02885 Eigenvalues --- 0.09669 0.09821 0.11610 0.12625 0.12738 Eigenvalues --- 0.13769 0.15640 0.15876 0.18221 0.19377 Eigenvalues --- 0.20090 0.21257 0.21939 0.23041 0.27279 Eigenvalues --- 0.31778 0.33227 0.33558 0.34490 0.35158 Eigenvalues --- 0.35179 0.35269 0.35370 0.35619 0.37447 Eigenvalues --- 0.40055 0.42340 0.45825 0.47998 0.48347 Eigenvalues --- 0.499901000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.31737863D-08 EMin= 5.51862887D-03 Quartic linear search produced a step of -0.03664. Iteration 1 RMS(Cart)= 0.00033054 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64536 -0.00003 -0.00001 -0.00005 -0.00006 2.64530 R2 2.64118 0.00001 -0.00002 0.00004 0.00003 2.64120 R3 2.05024 0.00001 0.00001 0.00001 0.00003 2.05027 R4 2.58795 0.00002 0.00005 0.00000 0.00006 2.58801 R5 2.64811 -0.00002 -0.00004 0.00001 -0.00002 2.64808 R6 2.68407 0.00000 0.00004 -0.00005 -0.00001 2.68406 R7 2.06395 0.00000 0.00001 0.00000 0.00001 2.06396 R8 2.07411 0.00000 0.00000 0.00000 0.00000 2.07411 R9 2.07586 0.00001 0.00000 0.00002 0.00002 2.07589 R10 2.63417 0.00001 0.00003 -0.00004 -0.00001 2.63416 R11 2.05431 -0.00001 0.00000 -0.00002 -0.00002 2.05428 R12 2.64282 0.00002 -0.00001 0.00002 0.00001 2.64283 R13 2.05252 0.00001 0.00000 0.00002 0.00002 2.05254 R14 2.62966 0.00003 0.00003 0.00004 0.00007 2.62973 R15 2.05409 0.00000 0.00000 -0.00001 -0.00002 2.05407 R16 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 A1 2.08590 0.00000 0.00000 0.00012 0.00012 2.08603 A2 2.10606 0.00001 -0.00004 0.00007 0.00003 2.10608 A3 2.09122 -0.00001 0.00004 -0.00019 -0.00015 2.09107 A4 2.16291 -0.00003 -0.00011 0.00001 -0.00010 2.16282 A5 2.09239 0.00005 0.00004 -0.00008 -0.00004 2.09235 A6 2.02629 0.00004 0.00009 0.00008 0.00017 2.02646 A7 2.05565 -0.00004 -0.00008 -0.00003 -0.00012 2.05553 A8 1.85155 0.00000 0.00002 0.00001 0.00002 1.85158 A9 1.94353 0.00000 -0.00001 0.00003 0.00002 1.94356 A10 1.95473 0.00000 0.00003 -0.00004 -0.00001 1.95471 A11 1.91245 0.00000 0.00000 0.00000 0.00000 1.91246 A12 1.89688 0.00000 -0.00003 0.00005 0.00003 1.89691 A13 1.90340 -0.00001 -0.00001 -0.00005 -0.00005 1.90335 A14 2.10901 -0.00002 -0.00003 -0.00007 -0.00009 2.10891 A15 2.07883 0.00000 0.00002 -0.00005 -0.00003 2.07880 A16 2.09533 0.00002 0.00000 0.00012 0.00012 2.09546 A17 2.08151 0.00001 0.00002 0.00000 0.00003 2.08154 A18 2.10051 0.00002 0.00000 0.00020 0.00019 2.10070 A19 2.10117 -0.00003 -0.00002 -0.00020 -0.00022 2.10095 A20 2.10353 -0.00001 -0.00001 0.00002 0.00001 2.10354 A21 2.09590 0.00001 0.00000 0.00001 0.00002 2.09591 A22 2.08375 0.00000 0.00001 -0.00003 -0.00003 2.08372 A23 2.09390 -0.00003 -0.00002 0.00001 -0.00002 2.09388 A24 2.06796 0.00003 0.00002 0.00015 0.00018 2.06814 A25 2.12132 0.00000 0.00000 -0.00016 -0.00016 2.12116 D1 -3.09640 -0.00058 -0.00028 -0.00017 -0.00044 -3.09684 D2 -0.01774 0.00048 0.00029 -0.00008 0.00021 -0.01753 D3 0.04644 -0.00064 -0.00032 -0.00013 -0.00045 0.04600 D4 3.12510 0.00042 0.00025 -0.00004 0.00021 3.12531 D5 0.01239 -0.00020 -0.00010 0.00001 -0.00009 0.01231 D6 -3.13626 -0.00013 -0.00008 0.00002 -0.00006 -3.13632 D7 -3.13043 -0.00014 -0.00006 -0.00003 -0.00009 -3.13052 D8 0.00410 -0.00007 -0.00004 -0.00002 -0.00006 0.00404 D9 -0.50266 0.00327 0.00000 0.00000 0.00000 -0.50266 D10 2.69970 0.00224 -0.00055 -0.00008 -0.00063 2.69907 D11 0.01126 -0.00047 -0.00032 0.00010 -0.00022 0.01105 D12 -3.13141 -0.00040 -0.00025 0.00018 -0.00007 -3.13149 D13 3.09471 0.00050 0.00020 0.00018 0.00038 3.09509 D14 -0.04796 0.00058 0.00027 0.00026 0.00052 -0.04744 D15 -2.91912 0.00000 0.00054 -0.00034 0.00020 -2.91893 D16 -0.83948 0.00000 0.00055 -0.00032 0.00022 -0.83926 D17 1.29709 0.00000 0.00055 -0.00039 0.00016 1.29725 D18 -0.00044 -0.00009 -0.00007 0.00004 -0.00003 -0.00047 D19 3.14010 0.00003 0.00001 -0.00004 -0.00004 3.14006 D20 -3.13491 -0.00016 -0.00009 0.00003 -0.00006 -3.13497 D21 0.00563 -0.00004 -0.00001 -0.00006 -0.00006 0.00557 D22 -0.00620 0.00010 0.00005 -0.00002 0.00003 -0.00617 D23 3.14070 0.00016 0.00010 -0.00003 0.00008 3.14078 D24 3.13645 -0.00003 -0.00003 0.00007 0.00004 3.13649 D25 0.00016 0.00003 0.00002 0.00006 0.00008 0.00024 D26 0.00079 0.00018 0.00014 -0.00005 0.00009 0.00088 D27 -3.13969 0.00011 0.00008 -0.00013 -0.00005 -3.13974 D28 3.13711 0.00013 0.00009 -0.00005 0.00005 3.13716 D29 -0.00337 0.00005 0.00002 -0.00012 -0.00010 -0.00347 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001100 0.001800 YES RMS Displacement 0.000331 0.001200 YES Predicted change in Energy=-4.452142D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3999 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3977 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0849 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3695 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4013 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4203 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0922 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0976 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0985 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3939 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0871 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3985 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0861 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3916 -DE/DX = 0.0 ! ! R15 R(7,10) 1.087 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0857 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.5135 -DE/DX = 0.0 ! ! A2 A(2,1,13) 120.6681 -DE/DX = 0.0 ! ! A3 A(5,1,13) 119.8184 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.9259 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8854 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.0978 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.7798 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.0863 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.3563 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.9976 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.5756 -DE/DX = 0.0 ! ! A12 A(14,4,16) 108.6832 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.057 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.8372 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.1079 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0536 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.2618 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.3501 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.3881 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.5232 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0861 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.3901 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.9718 -DE/DX = 0.0 ! ! A24 A(2,8,9) 118.4855 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.5427 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -177.4105 -DE/DX = -0.0006 ! ! D2 D(5,1,2,8) -1.0164 -DE/DX = 0.0005 ! ! D3 D(13,1,2,3) 2.661 -DE/DX = -0.0006 ! ! D4 D(13,1,2,8) 179.0551 -DE/DX = 0.0004 ! ! D5 D(2,1,5,6) 0.7102 -DE/DX = -0.0002 ! ! D6 D(2,1,5,12) -179.6943 -DE/DX = -0.0001 ! ! D7 D(13,1,5,6) -179.3607 -DE/DX = -0.0001 ! ! D8 D(13,1,5,12) 0.2348 -DE/DX = -0.0001 ! ! D9 D(1,2,3,4) -28.8001 -DE/DX = 0.0033 ! ! D10 D(8,2,3,4) 154.6811 -DE/DX = 0.0022 ! ! D11 D(1,2,8,7) 0.6453 -DE/DX = -0.0005 ! ! D12 D(1,2,8,9) -179.4167 -DE/DX = -0.0004 ! ! D13 D(3,2,8,7) 177.3139 -DE/DX = 0.0005 ! ! D14 D(3,2,8,9) -2.7481 -DE/DX = 0.0006 ! ! D15 D(2,3,4,14) -167.2535 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -48.0987 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 74.3179 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) -0.0253 -DE/DX = -0.0001 ! ! D19 D(1,5,6,11) 179.9143 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) -179.617 -DE/DX = -0.0002 ! ! D21 D(12,5,6,11) 0.3226 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.3551 -DE/DX = 0.0001 ! ! D23 D(5,6,7,10) 179.9488 -DE/DX = 0.0002 ! ! D24 D(11,6,7,8) 179.7053 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.0092 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) 0.045 -DE/DX = 0.0002 ! ! D27 D(6,7,8,9) -179.891 -DE/DX = 0.0001 ! ! D28 D(10,7,8,2) 179.7432 -DE/DX = 0.0001 ! ! D29 D(10,7,8,9) -0.1928 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01441553 RMS(Int)= 0.00480337 Iteration 2 RMS(Cart)= 0.00022491 RMS(Int)= 0.00480095 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00480095 Iteration 1 RMS(Cart)= 0.00587358 RMS(Int)= 0.00196231 Iteration 2 RMS(Cart)= 0.00239862 RMS(Int)= 0.00218651 Iteration 3 RMS(Cart)= 0.00098004 RMS(Int)= 0.00238686 Iteration 4 RMS(Cart)= 0.00040052 RMS(Int)= 0.00248217 Iteration 5 RMS(Cart)= 0.00016370 RMS(Int)= 0.00252306 Iteration 6 RMS(Cart)= 0.00006691 RMS(Int)= 0.00254008 Iteration 7 RMS(Cart)= 0.00002735 RMS(Int)= 0.00254708 Iteration 8 RMS(Cart)= 0.00001118 RMS(Int)= 0.00254995 Iteration 9 RMS(Cart)= 0.00000457 RMS(Int)= 0.00255113 Iteration 10 RMS(Cart)= 0.00000187 RMS(Int)= 0.00255161 Iteration 11 RMS(Cart)= 0.00000076 RMS(Int)= 0.00255181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.130756 -0.726531 0.282155 2 6 0 0.118910 0.389534 1.089202 3 8 0 1.352116 0.708206 1.592445 4 6 0 2.289748 -0.345060 1.762717 5 6 0 -1.419108 -0.941831 -0.215101 6 6 0 -2.454250 -0.054122 0.074383 7 6 0 -2.193705 1.062452 0.875344 8 6 0 -0.917582 1.285281 1.383684 9 1 0 -0.697681 2.144398 2.009965 10 1 0 -2.991474 1.762112 1.111029 11 1 0 -3.452411 -0.228479 -0.316791 12 1 0 -1.606512 -1.812069 -0.839050 13 1 0 0.664499 -1.423780 0.040160 14 1 0 3.096680 0.064133 2.374579 15 1 0 1.837845 -1.203466 2.276283 16 1 0 2.709923 -0.680778 0.804780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399736 0.000000 3 O 2.444225 1.369526 0.000000 4 C 2.862939 2.388679 1.420392 0.000000 5 C 1.397665 2.416452 3.697232 4.245411 0.000000 6 C 2.427741 2.801400 4.168222 5.043871 1.394040 7 C 2.794297 2.418004 3.634911 4.782246 2.409610 8 C 2.424840 1.401213 2.351197 3.617823 2.787054 9 H 3.398377 2.143402 2.537448 3.896571 3.872491 10 H 3.881248 3.399843 4.495471 5.723301 3.397391 11 H 3.411772 3.887556 5.254145 6.108218 2.157205 12 H 2.147871 3.397396 4.584478 4.909394 1.087082 13 H 1.084964 2.164779 2.725393 2.602359 2.153799 14 H 3.926796 3.259631 2.017440 1.092224 5.301957 15 H 2.842429 2.627081 2.087596 1.097647 4.108916 16 H 2.888717 2.817768 2.096028 1.098588 4.261127 6 7 8 9 10 6 C 0.000000 7 C 1.398628 0.000000 8 C 2.422729 1.391601 0.000000 9 H 3.415480 2.167040 1.085664 0.000000 10 H 2.159156 1.086971 2.145399 2.493134 0.000000 11 H 1.086160 2.161487 3.407116 4.316581 2.492706 12 H 2.154854 3.398060 3.874112 4.959485 4.300662 13 H 3.406424 3.879202 3.412777 4.297390 4.966166 14 H 6.009801 5.588607 4.311308 4.342536 6.445565 15 H 4.958975 4.832227 3.818767 4.208089 5.785741 16 H 5.253081 5.204748 4.166451 4.587576 6.210268 11 12 13 14 15 11 H 0.000000 12 H 2.487540 0.000000 13 H 4.301756 2.466023 0.000000 14 H 7.086585 5.997296 3.684956 0.000000 15 H 5.971720 4.683941 2.534863 1.789172 0.000000 16 H 6.279877 4.755377 2.306611 1.780096 1.788587 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0063523 1.5568434 1.2060730 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0672820103 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.80D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000129 -0.000950 0.010904 Rot= 1.000000 0.000293 0.000885 0.000313 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.770080216 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000363282 -0.001088345 0.001460093 2 6 0.001491293 0.001183444 -0.002734341 3 8 -0.001519478 -0.001265148 0.003712528 4 6 0.000783131 0.000562219 -0.001873161 5 6 -0.000235747 0.000186289 -0.000026966 6 6 0.000031800 -0.000201965 -0.000028433 7 6 0.000196274 -0.000018048 0.000050962 8 6 -0.000079889 0.000408416 -0.000428518 9 1 -0.000005175 0.000016748 -0.000025024 10 1 0.000013994 -0.000009044 0.000016009 11 1 0.000007706 0.000012282 -0.000014315 12 1 -0.000003245 0.000002393 0.000010877 13 1 -0.000163731 0.000099005 -0.000088077 14 1 -0.000062460 0.000031546 -0.000013208 15 1 0.000073789 0.000048267 0.000038734 16 1 -0.000164979 0.000031940 -0.000057161 ------------------------------------------------------------------- Cartesian Forces: Max 0.003712528 RMS 0.000881570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002734769 RMS 0.000456208 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 94 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00552 0.01799 0.01838 0.02029 0.02192 Eigenvalues --- 0.02280 0.02434 0.02625 0.02768 0.02885 Eigenvalues --- 0.09669 0.09821 0.11608 0.12624 0.12736 Eigenvalues --- 0.13769 0.15641 0.15876 0.18219 0.19378 Eigenvalues --- 0.20087 0.21255 0.21940 0.23043 0.27284 Eigenvalues --- 0.31776 0.33226 0.33558 0.34490 0.35158 Eigenvalues --- 0.35179 0.35269 0.35370 0.35618 0.37447 Eigenvalues --- 0.40053 0.42342 0.45822 0.47998 0.48348 Eigenvalues --- 0.499901000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.93280470D-05 EMin= 5.51871864D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00919314 RMS(Int)= 0.00007421 Iteration 2 RMS(Cart)= 0.00008681 RMS(Int)= 0.00000741 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000741 Iteration 1 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64512 0.00016 0.00000 0.00014 0.00014 2.64525 R2 2.64120 0.00013 0.00000 0.00050 0.00050 2.64170 R3 2.05029 -0.00016 0.00000 -0.00038 -0.00038 2.04991 R4 2.58803 -0.00027 0.00000 -0.00119 -0.00119 2.58684 R5 2.64791 0.00015 0.00000 0.00091 0.00091 2.64882 R6 2.68415 -0.00032 0.00000 -0.00112 -0.00112 2.68304 R7 2.06400 -0.00004 0.00000 -0.00024 -0.00024 2.06377 R8 2.07425 -0.00005 0.00000 0.00006 0.00006 2.07432 R9 2.07603 -0.00003 0.00000 -0.00015 -0.00015 2.07588 R10 2.63435 -0.00023 0.00000 -0.00070 -0.00070 2.63365 R11 2.05429 -0.00001 0.00000 0.00000 0.00000 2.05429 R12 2.64302 0.00000 0.00000 0.00021 0.00021 2.64324 R13 2.05254 0.00000 0.00000 -0.00003 -0.00003 2.05251 R14 2.62974 -0.00014 0.00000 -0.00066 -0.00066 2.62908 R15 2.05408 -0.00001 0.00000 0.00000 0.00000 2.05408 R16 2.05161 0.00000 0.00000 0.00001 0.00001 2.05161 A1 2.08561 0.00001 0.00000 0.00014 0.00014 2.08575 A2 2.10630 0.00009 0.00000 0.00099 0.00099 2.10728 A3 2.09128 -0.00011 0.00000 -0.00113 -0.00113 2.09015 A4 2.16278 0.00063 0.00000 0.00278 0.00275 2.16553 A5 2.09318 -0.00018 0.00000 -0.00103 -0.00105 2.09212 A6 2.02651 -0.00043 0.00000 -0.00223 -0.00226 2.02425 A7 2.05547 0.00058 0.00000 0.00203 0.00203 2.05750 A8 1.85151 -0.00006 0.00000 -0.00050 -0.00050 1.85101 A9 1.94360 0.00009 0.00000 0.00046 0.00046 1.94406 A10 1.95471 -0.00020 0.00000 -0.00066 -0.00066 1.95405 A11 1.91245 -0.00001 0.00000 -0.00026 -0.00026 1.91219 A12 1.89695 0.00014 0.00000 0.00093 0.00093 1.89788 A13 1.90335 0.00004 0.00000 0.00003 0.00003 1.90338 A14 2.10889 0.00006 0.00000 0.00055 0.00055 2.10944 A15 2.07879 -0.00003 0.00000 -0.00055 -0.00055 2.07824 A16 2.09549 -0.00003 0.00000 0.00000 0.00000 2.09549 A17 2.08170 -0.00005 0.00000 -0.00053 -0.00054 2.08116 A18 2.10062 0.00002 0.00000 0.00029 0.00029 2.10091 A19 2.10086 0.00003 0.00000 0.00025 0.00025 2.10112 A20 2.10349 0.00010 0.00000 0.00023 0.00023 2.10372 A21 2.09592 -0.00004 0.00000 -0.00004 -0.00004 2.09588 A22 2.08376 -0.00006 0.00000 -0.00018 -0.00018 2.08357 A23 2.09347 0.00005 0.00000 0.00061 0.00061 2.09408 A24 2.06835 -0.00001 0.00000 -0.00040 -0.00040 2.06795 A25 2.12137 -0.00004 0.00000 -0.00021 -0.00021 2.12116 D1 -3.10782 -0.00028 0.00000 0.00664 0.00665 -3.10117 D2 -0.00843 0.00021 0.00000 -0.00760 -0.00760 -0.01603 D3 0.03396 -0.00035 0.00000 0.00761 0.00762 0.04158 D4 3.13335 0.00015 0.00000 -0.00662 -0.00662 3.12672 D5 0.00859 -0.00011 0.00000 0.00250 0.00251 0.01110 D6 -3.13874 -0.00006 0.00000 0.00214 0.00214 -3.13660 D7 -3.13319 -0.00005 0.00000 0.00154 0.00155 -3.13164 D8 0.00267 0.00000 0.00000 0.00117 0.00118 0.00384 D9 -0.43982 0.00273 0.00000 0.00000 0.00000 -0.43982 D10 2.74250 0.00225 0.00000 0.01372 0.01372 2.75622 D11 0.00203 -0.00019 0.00000 0.00824 0.00824 0.01027 D12 -3.13914 -0.00017 0.00000 0.00679 0.00678 -3.13236 D13 3.10463 0.00029 0.00000 -0.00479 -0.00477 3.09985 D14 -0.03655 0.00031 0.00000 -0.00625 -0.00623 -0.04278 D15 -2.91892 -0.00010 0.00000 -0.02074 -0.02074 -2.93966 D16 -0.83928 -0.00010 0.00000 -0.02110 -0.02110 -0.86038 D17 1.29725 -0.00012 0.00000 -0.02120 -0.02120 1.27606 D18 -0.00226 -0.00001 0.00000 0.00198 0.00198 -0.00028 D19 3.14071 0.00002 0.00000 -0.00029 -0.00029 3.14042 D20 -3.13806 -0.00006 0.00000 0.00235 0.00235 -3.13571 D21 0.00490 -0.00003 0.00000 0.00009 0.00009 0.00499 D22 -0.00426 0.00003 0.00000 -0.00136 -0.00136 -0.00562 D23 -3.13945 0.00006 0.00000 -0.00289 -0.00289 3.14084 D24 3.13595 0.00000 0.00000 0.00091 0.00091 3.13686 D25 0.00076 0.00003 0.00000 -0.00063 -0.00062 0.00014 D26 0.00437 0.00007 0.00000 -0.00374 -0.00374 0.00063 D27 -3.13765 0.00005 0.00000 -0.00224 -0.00224 -3.13989 D28 3.13961 0.00004 0.00000 -0.00222 -0.00222 3.13739 D29 -0.00242 0.00002 0.00000 -0.00072 -0.00072 -0.00313 Item Value Threshold Converged? Maximum Force 0.000630 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 0.030982 0.001800 NO RMS Displacement 0.009188 0.001200 NO Predicted change in Energy=-1.471537D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.132931 -0.729364 0.283947 2 6 0 0.116190 0.382167 1.097520 3 8 0 1.347998 0.703743 1.600631 4 6 0 2.292566 -0.343574 1.764200 5 6 0 -1.420561 -0.940698 -0.217600 6 6 0 -2.454970 -0.052481 0.071155 7 6 0 -2.193901 1.062585 0.874239 8 6 0 -0.919017 1.282035 1.386184 9 1 0 -0.698725 2.141118 2.012381 10 1 0 -2.990351 1.764549 1.107521 11 1 0 -3.452213 -0.223809 -0.323637 12 1 0 -1.607284 -1.808691 -0.844874 13 1 0 0.661023 -1.427205 0.040289 14 1 0 3.107294 0.074690 2.359140 15 1 0 1.853522 -1.199643 2.292678 16 1 0 2.697602 -0.685420 0.802008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399808 0.000000 3 O 2.445528 1.368899 0.000000 4 C 2.867582 2.389096 1.419801 0.000000 5 C 1.397927 2.416840 3.697982 4.251048 0.000000 6 C 2.428027 2.802357 4.168181 5.048786 1.393668 7 C 2.794123 2.418542 3.633382 4.785155 2.409007 8 C 2.424579 1.401693 2.349418 3.619360 2.786434 9 H 3.398128 2.143587 2.534692 3.896551 3.871880 10 H 3.881072 3.400246 4.493299 5.725785 3.396844 11 H 3.412092 3.888495 5.254064 6.113583 2.157031 12 H 2.147766 3.397516 4.585467 4.915554 1.087083 13 H 1.084765 2.165273 2.729018 2.609226 2.153180 14 H 3.930902 3.260818 2.016473 1.092098 5.307737 15 H 2.863942 2.636067 2.087429 1.097681 4.133784 16 H 2.877887 2.809049 2.094994 1.098511 4.250180 6 7 8 9 10 6 C 0.000000 7 C 1.398740 0.000000 8 C 2.422682 1.391250 0.000000 9 H 3.415352 2.166599 1.085667 0.000000 10 H 2.159232 1.086970 2.144970 2.492413 0.000000 11 H 1.086144 2.161727 3.407072 4.316428 2.493009 12 H 2.154520 3.397602 3.873489 4.958868 4.300321 13 H 3.405911 3.878804 3.412908 4.297789 4.965763 14 H 6.015798 5.593169 4.314569 4.344669 6.450073 15 H 4.981390 4.848844 3.829808 4.213456 5.801218 16 H 5.242495 5.194953 4.158373 4.581414 6.200684 11 12 13 14 15 11 H 0.000000 12 H 2.487429 0.000000 13 H 4.301083 2.464601 0.000000 14 H 7.093203 6.003339 3.690122 0.000000 15 H 5.995680 4.710876 2.558730 1.788934 0.000000 16 H 6.269002 4.744049 2.297415 1.780527 1.788573 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0128286 1.5552610 1.2049475 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0407609574 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.80D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000230 -0.000247 0.003267 Rot= 1.000000 -0.000668 0.000495 0.000003 Ang= -0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.770094448 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000430745 -0.001267683 0.001882579 2 6 0.001021067 0.002184892 -0.003901293 3 8 -0.001311634 -0.001226919 0.004009505 4 6 0.000712232 0.000330659 -0.001977871 5 6 -0.000013725 0.000004452 -0.000001186 6 6 0.000007183 -0.000009912 -0.000008454 7 6 -0.000008680 -0.000004170 -0.000002773 8 6 0.000014270 -0.000003861 0.000007881 9 1 -0.000000494 -0.000001691 0.000003070 10 1 0.000002528 -0.000000647 0.000004201 11 1 -0.000002469 0.000004123 0.000004381 12 1 0.000001198 0.000003764 -0.000004522 13 1 0.000005040 -0.000006206 0.000007089 14 1 0.000003333 -0.000005651 -0.000000750 15 1 -0.000004061 -0.000005143 -0.000014596 16 1 0.000004956 0.000003992 -0.000007262 ------------------------------------------------------------------- Cartesian Forces: Max 0.004009505 RMS 0.001022710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003015843 RMS 0.000468826 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 94 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.42D-05 DEPred=-1.47D-05 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 4.45D-02 DXNew= 6.1328D-01 1.3353D-01 Trust test= 9.67D-01 RLast= 4.45D-02 DXMaxT set to 3.65D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00579 0.01796 0.01839 0.02025 0.02189 Eigenvalues --- 0.02284 0.02413 0.02593 0.02768 0.02870 Eigenvalues --- 0.09669 0.09824 0.11609 0.12637 0.12729 Eigenvalues --- 0.13770 0.15641 0.15876 0.18227 0.19373 Eigenvalues --- 0.20088 0.21280 0.21937 0.23081 0.27482 Eigenvalues --- 0.31792 0.33233 0.33562 0.34490 0.35158 Eigenvalues --- 0.35179 0.35269 0.35371 0.35637 0.37446 Eigenvalues --- 0.40035 0.42344 0.45833 0.48021 0.48330 Eigenvalues --- 0.500111000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.82848754D-08 EMin= 5.78977424D-03 Quartic linear search produced a step of -0.02939. Iteration 1 RMS(Cart)= 0.00086677 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000022 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64525 -0.00002 0.00000 0.00001 0.00001 2.64526 R2 2.64170 0.00000 -0.00001 0.00002 0.00001 2.64171 R3 2.04991 0.00001 0.00001 0.00001 0.00002 2.04993 R4 2.58684 -0.00001 0.00003 -0.00004 -0.00001 2.58684 R5 2.64882 -0.00002 -0.00003 -0.00001 -0.00004 2.64878 R6 2.68304 0.00000 0.00003 0.00001 0.00005 2.68308 R7 2.06377 0.00000 0.00001 0.00000 0.00001 2.06378 R8 2.07432 0.00000 0.00000 -0.00002 -0.00002 2.07429 R9 2.07588 0.00000 0.00000 0.00002 0.00003 2.07591 R10 2.63365 0.00000 0.00002 -0.00005 -0.00003 2.63362 R11 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R12 2.64324 0.00001 -0.00001 0.00002 0.00001 2.64325 R13 2.05251 0.00000 0.00000 0.00000 0.00000 2.05251 R14 2.62908 0.00001 0.00002 0.00001 0.00003 2.62912 R15 2.05408 0.00000 0.00000 -0.00001 -0.00001 2.05407 R16 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 A1 2.08575 -0.00001 0.00000 0.00005 0.00004 2.08579 A2 2.10728 0.00000 -0.00003 -0.00005 -0.00008 2.10720 A3 2.09015 0.00001 0.00003 0.00001 0.00004 2.09020 A4 2.16553 -0.00003 -0.00008 -0.00007 -0.00015 2.16539 A5 2.09212 0.00005 0.00003 -0.00002 0.00001 2.09213 A6 2.02425 0.00003 0.00007 0.00006 0.00013 2.02438 A7 2.05750 -0.00005 -0.00006 -0.00014 -0.00019 2.05730 A8 1.85101 0.00001 0.00001 0.00009 0.00010 1.85111 A9 1.94406 0.00000 -0.00001 0.00002 0.00000 1.94406 A10 1.95405 -0.00001 0.00002 -0.00012 -0.00011 1.95394 A11 1.91219 0.00001 0.00001 0.00004 0.00005 1.91224 A12 1.89788 0.00000 -0.00003 0.00001 -0.00001 1.89786 A13 1.90338 0.00000 0.00000 -0.00003 -0.00003 1.90335 A14 2.10944 -0.00001 -0.00002 -0.00002 -0.00004 2.10940 A15 2.07824 0.00000 0.00002 -0.00001 0.00001 2.07825 A16 2.09549 0.00001 0.00000 0.00003 0.00003 2.09552 A17 2.08116 0.00001 0.00002 -0.00002 -0.00001 2.08116 A18 2.10091 0.00000 -0.00001 0.00004 0.00003 2.10094 A19 2.10112 -0.00001 -0.00001 -0.00002 -0.00003 2.10109 A20 2.10372 0.00000 -0.00001 0.00005 0.00005 2.10377 A21 2.09588 0.00000 0.00000 -0.00001 -0.00001 2.09587 A22 2.08357 0.00000 0.00001 -0.00004 -0.00004 2.08354 A23 2.09408 -0.00003 -0.00002 -0.00004 -0.00005 2.09402 A24 2.06795 0.00002 0.00001 0.00005 0.00006 2.06801 A25 2.12116 0.00001 0.00001 -0.00001 -0.00001 2.12115 D1 -3.10117 -0.00052 -0.00020 0.00038 0.00018 -3.10099 D2 -0.01603 0.00044 0.00022 -0.00028 -0.00006 -0.01608 D3 0.04158 -0.00057 -0.00022 0.00054 0.00032 0.04190 D4 3.12672 0.00039 0.00019 -0.00012 0.00008 3.12680 D5 0.01110 -0.00018 -0.00007 0.00012 0.00005 0.01115 D6 -3.13660 -0.00012 -0.00006 0.00003 -0.00004 -3.13664 D7 -3.13164 -0.00013 -0.00005 -0.00004 -0.00008 -3.13173 D8 0.00384 -0.00007 -0.00003 -0.00013 -0.00017 0.00368 D9 -0.43982 0.00302 0.00000 0.00000 0.00000 -0.43982 D10 2.75622 0.00209 -0.00040 0.00064 0.00024 2.75646 D11 0.01027 -0.00043 -0.00024 0.00029 0.00005 0.01032 D12 -3.13236 -0.00037 -0.00020 0.00027 0.00007 -3.13229 D13 3.09985 0.00045 0.00014 -0.00032 -0.00018 3.09967 D14 -0.04278 0.00052 0.00018 -0.00034 -0.00016 -0.04294 D15 -2.93966 0.00001 0.00061 0.00156 0.00217 -2.93749 D16 -0.86038 0.00002 0.00062 0.00167 0.00229 -0.85809 D17 1.27606 0.00001 0.00062 0.00156 0.00218 1.27823 D18 -0.00028 -0.00009 -0.00006 0.00003 -0.00003 -0.00031 D19 3.14042 0.00003 0.00001 0.00000 0.00001 3.14043 D20 -3.13571 -0.00015 -0.00007 0.00012 0.00006 -3.13565 D21 0.00499 -0.00003 0.00000 0.00010 0.00010 0.00509 D22 -0.00562 0.00009 0.00004 -0.00002 0.00002 -0.00560 D23 3.14084 0.00014 0.00008 -0.00008 0.00000 3.14084 D24 3.13686 -0.00003 -0.00003 0.00001 -0.00002 3.13684 D25 0.00014 0.00002 0.00002 -0.00006 -0.00004 0.00010 D26 0.00063 0.00017 0.00011 -0.00014 -0.00003 0.00060 D27 -3.13989 0.00010 0.00007 -0.00012 -0.00005 -3.13994 D28 3.13739 0.00012 0.00007 -0.00007 -0.00001 3.13738 D29 -0.00313 0.00005 0.00002 -0.00005 -0.00003 -0.00317 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.004184 0.001800 NO RMS Displacement 0.000867 0.001200 YES Predicted change in Energy=-5.891072D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.132937 -0.729394 0.284315 2 6 0 0.116183 0.382298 1.097676 3 8 0 1.348104 0.703919 1.600470 4 6 0 2.292523 -0.343590 1.763872 5 6 0 -1.420548 -0.940870 -0.217226 6 6 0 -2.454935 -0.052575 0.071298 7 6 0 -2.193860 1.062661 0.874154 8 6 0 -0.918984 1.282256 1.386108 9 1 0 -0.698733 2.141509 2.012082 10 1 0 -2.990302 1.764688 1.107253 11 1 0 -3.452190 -0.223954 -0.323443 12 1 0 -1.607225 -1.808976 -0.844358 13 1 0 0.661054 -1.427309 0.040944 14 1 0 3.106484 0.073799 2.360482 15 1 0 1.852787 -1.200450 2.290464 16 1 0 2.698819 -0.684010 0.801691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399813 0.000000 3 O 2.445431 1.368894 0.000000 4 C 2.867192 2.388972 1.419825 0.000000 5 C 1.397930 2.416875 3.697943 4.250693 0.000000 6 C 2.427990 2.802359 4.168184 5.048550 1.393654 7 C 2.794060 2.418502 3.633420 4.785057 2.408995 8 C 2.424573 1.401673 2.349492 3.619373 2.786491 9 H 3.398145 2.143607 2.534883 3.896786 3.871936 10 H 3.881006 3.400197 4.493357 5.725751 3.396824 11 H 3.412078 3.888496 5.254066 6.113340 2.157039 12 H 2.147772 3.397545 4.585389 4.915105 1.087083 13 H 1.084775 2.165235 2.728789 2.608567 2.153217 14 H 3.930577 3.260637 2.016574 1.092103 5.307368 15 H 2.861753 2.635076 2.087443 1.097668 4.131660 16 H 2.878989 2.809739 2.094953 1.098524 4.251277 6 7 8 9 10 6 C 0.000000 7 C 1.398746 0.000000 8 C 2.422735 1.391268 0.000000 9 H 3.415391 2.166609 1.085666 0.000000 10 H 2.159228 1.086967 2.144961 2.492388 0.000000 11 H 1.086143 2.161715 3.407105 4.316435 2.492976 12 H 2.154526 3.397605 3.873547 4.958925 4.300321 13 H 3.405907 3.878752 3.412876 4.297775 4.965708 14 H 6.015457 5.592912 4.314414 4.344708 6.449844 15 H 4.979838 4.847985 3.829413 4.213839 5.800650 16 H 5.243412 5.195615 4.158876 4.581700 6.201257 11 12 13 14 15 11 H 0.000000 12 H 2.487477 0.000000 13 H 4.301118 2.464654 0.000000 14 H 7.092836 6.002907 3.689676 0.000000 15 H 5.994066 4.708407 2.555784 1.788958 0.000000 16 H 6.269967 4.745212 2.298633 1.780533 1.788554 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0127007 1.5553672 1.2049941 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0441379694 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.80D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000047 -0.000128 0.000054 Rot= 1.000000 0.000053 -0.000023 0.000006 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.770094497 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000435173 -0.001282029 0.001886180 2 6 0.001039516 0.002190214 -0.003942596 3 8 -0.001320773 -0.001249178 0.004040597 4 6 0.000724737 0.000339680 -0.001988525 5 6 0.000002501 0.000000203 -0.000002015 6 6 -0.000000537 0.000003612 0.000002471 7 6 -0.000002673 -0.000000710 0.000003696 8 6 -0.000004126 -0.000005322 0.000004112 9 1 0.000001164 -0.000001514 0.000003399 10 1 -0.000000288 0.000000038 0.000004220 11 1 -0.000001298 0.000003479 0.000001649 12 1 -0.000000423 0.000002831 -0.000001875 13 1 -0.000002941 0.000001432 -0.000003439 14 1 0.000000177 -0.000001313 -0.000001907 15 1 0.000002055 -0.000002004 -0.000001777 16 1 -0.000001918 0.000000581 -0.000004190 ------------------------------------------------------------------- Cartesian Forces: Max 0.004040597 RMS 0.001031168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003007741 RMS 0.000467474 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 94 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.91D-08 DEPred=-5.89D-08 R= 8.33D-01 Trust test= 8.33D-01 RLast= 3.89D-03 DXMaxT set to 3.65D-01 ITU= 0 1 0 Eigenvalues --- 0.00637 0.01794 0.01843 0.02035 0.02188 Eigenvalues --- 0.02278 0.02442 0.02669 0.02769 0.02909 Eigenvalues --- 0.09670 0.09827 0.11608 0.12645 0.12708 Eigenvalues --- 0.13771 0.15641 0.15867 0.18276 0.19384 Eigenvalues --- 0.20076 0.21289 0.21936 0.23268 0.27424 Eigenvalues --- 0.31842 0.33234 0.33545 0.34490 0.35158 Eigenvalues --- 0.35179 0.35270 0.35370 0.35669 0.37442 Eigenvalues --- 0.40061 0.42355 0.45862 0.48005 0.48526 Eigenvalues --- 0.500721000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.84572035D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84543 0.15457 Iteration 1 RMS(Cart)= 0.00013082 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64526 -0.00001 0.00000 0.00000 0.00000 2.64526 R2 2.64171 0.00000 0.00000 0.00000 0.00000 2.64170 R3 2.04993 0.00000 0.00000 0.00000 0.00000 2.04992 R4 2.58684 0.00000 0.00000 0.00000 0.00000 2.58684 R5 2.64878 -0.00001 0.00001 0.00000 0.00001 2.64878 R6 2.68308 0.00000 -0.00001 0.00000 -0.00001 2.68307 R7 2.06378 0.00000 0.00000 0.00000 0.00000 2.06377 R8 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 R9 2.07591 0.00000 0.00000 0.00000 0.00000 2.07591 R10 2.63362 0.00001 0.00000 0.00000 0.00001 2.63363 R11 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R12 2.64325 0.00001 0.00000 0.00000 -0.00001 2.64324 R13 2.05251 0.00000 0.00000 0.00000 0.00000 2.05251 R14 2.62912 0.00000 -0.00001 0.00000 0.00000 2.62911 R15 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R16 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 A1 2.08579 -0.00002 -0.00001 0.00001 0.00000 2.08579 A2 2.10720 0.00001 0.00001 0.00000 0.00002 2.10722 A3 2.09020 0.00001 -0.00001 -0.00001 -0.00002 2.09018 A4 2.16539 0.00000 0.00002 -0.00001 0.00002 2.16540 A5 2.09213 0.00004 0.00000 -0.00001 -0.00001 2.09212 A6 2.02438 0.00000 -0.00002 0.00002 0.00000 2.02438 A7 2.05730 0.00001 0.00003 0.00000 0.00003 2.05733 A8 1.85111 0.00000 -0.00002 0.00000 -0.00002 1.85110 A9 1.94406 0.00000 0.00000 0.00001 0.00001 1.94407 A10 1.95394 0.00000 0.00002 -0.00002 0.00000 1.95394 A11 1.91224 0.00000 -0.00001 0.00001 0.00000 1.91224 A12 1.89786 0.00000 0.00000 0.00000 0.00001 1.89787 A13 1.90335 0.00000 0.00000 0.00000 0.00001 1.90336 A14 2.10940 0.00000 0.00001 0.00000 0.00000 2.10941 A15 2.07825 0.00000 0.00000 0.00000 -0.00001 2.07824 A16 2.09552 0.00000 0.00000 0.00001 0.00000 2.09552 A17 2.08116 0.00001 0.00000 0.00000 0.00000 2.08116 A18 2.10094 0.00000 -0.00001 0.00001 0.00001 2.10095 A19 2.10109 -0.00001 0.00000 -0.00001 -0.00001 2.10108 A20 2.10377 0.00000 -0.00001 0.00000 -0.00001 2.10376 A21 2.09587 0.00000 0.00000 0.00000 0.00000 2.09588 A22 2.08354 0.00000 0.00001 0.00000 0.00001 2.08354 A23 2.09402 -0.00002 0.00001 0.00001 0.00002 2.09404 A24 2.06801 0.00001 -0.00001 0.00000 -0.00001 2.06800 A25 2.12115 0.00001 0.00000 0.00000 0.00000 2.12115 D1 -3.10099 -0.00053 -0.00003 -0.00006 -0.00008 -3.10107 D2 -0.01608 0.00044 0.00001 0.00005 0.00006 -0.01603 D3 0.04190 -0.00058 -0.00005 -0.00002 -0.00007 0.04182 D4 3.12680 0.00039 -0.00001 0.00008 0.00007 3.12687 D5 0.01115 -0.00018 -0.00001 -0.00002 -0.00003 0.01112 D6 -3.13664 -0.00012 0.00001 -0.00001 0.00000 -3.13664 D7 -3.13173 -0.00013 0.00001 -0.00005 -0.00004 -3.13177 D8 0.00368 -0.00007 0.00003 -0.00004 -0.00001 0.00366 D9 -0.43982 0.00301 0.00000 0.00000 0.00000 -0.43982 D10 2.75646 0.00207 -0.00004 -0.00009 -0.00013 2.75632 D11 0.01032 -0.00043 -0.00001 -0.00004 -0.00005 0.01027 D12 -3.13229 -0.00037 -0.00001 -0.00002 -0.00003 -3.13232 D13 3.09967 0.00046 0.00003 0.00005 0.00008 3.09975 D14 -0.04294 0.00052 0.00002 0.00007 0.00010 -0.04284 D15 -2.93749 0.00000 -0.00034 0.00002 -0.00031 -2.93781 D16 -0.85809 0.00000 -0.00035 0.00003 -0.00032 -0.85841 D17 1.27823 0.00000 -0.00034 0.00003 -0.00031 1.27793 D18 -0.00031 -0.00009 0.00000 -0.00001 0.00000 -0.00032 D19 3.14043 0.00003 0.00000 0.00001 0.00001 3.14043 D20 -3.13565 -0.00015 -0.00001 -0.00002 -0.00003 -3.13569 D21 0.00509 -0.00003 -0.00001 -0.00001 -0.00003 0.00506 D22 -0.00560 0.00009 0.00000 0.00001 0.00001 -0.00559 D23 3.14084 0.00014 0.00000 0.00001 0.00001 3.14085 D24 3.13684 -0.00003 0.00000 0.00000 0.00000 3.13684 D25 0.00010 0.00002 0.00001 -0.00001 0.00000 0.00010 D26 0.00060 0.00017 0.00000 0.00001 0.00002 0.00062 D27 -3.13994 0.00010 0.00001 -0.00001 0.00000 -3.13995 D28 3.13738 0.00012 0.00000 0.00002 0.00002 3.13739 D29 -0.00317 0.00005 0.00000 -0.00001 0.00000 -0.00317 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000636 0.001800 YES RMS Displacement 0.000131 0.001200 YES Predicted change in Energy=-5.586237D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3998 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3979 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0848 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3689 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4017 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4198 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0921 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0977 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0985 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3937 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0871 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3987 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0861 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3913 -DE/DX = 0.0 ! ! R15 R(7,10) 1.087 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0857 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.5069 -DE/DX = 0.0 ! ! A2 A(2,1,13) 120.7336 -DE/DX = 0.0 ! ! A3 A(5,1,13) 119.7594 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.0675 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8704 -DE/DX = 0.0 ! ! A6 A(3,2,8) 115.9885 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.8747 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.061 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.3866 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.9527 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.5632 -DE/DX = 0.0 ! ! A12 A(14,4,16) 108.7396 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.0539 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.86 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.0748 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0643 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.2415 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.3751 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.3834 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.5369 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0846 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.3779 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.9785 -DE/DX = 0.0 ! ! A24 A(2,8,9) 118.4885 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.5329 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -177.6735 -DE/DX = -0.0005 ! ! D2 D(5,1,2,8) -0.9216 -DE/DX = 0.0004 ! ! D3 D(13,1,2,3) 2.4005 -DE/DX = -0.0006 ! ! D4 D(13,1,2,8) 179.1525 -DE/DX = 0.0004 ! ! D5 D(2,1,5,6) 0.6386 -DE/DX = -0.0002 ! ! D6 D(2,1,5,12) -179.7161 -DE/DX = -0.0001 ! ! D7 D(13,1,5,6) -179.4347 -DE/DX = -0.0001 ! ! D8 D(13,1,5,12) 0.2106 -DE/DX = -0.0001 ! ! D9 D(1,2,3,4) -25.2 -DE/DX = 0.003 ! ! D10 D(8,2,3,4) 157.9333 -DE/DX = 0.0021 ! ! D11 D(1,2,8,7) 0.5911 -DE/DX = -0.0004 ! ! D12 D(1,2,8,9) -179.4672 -DE/DX = -0.0004 ! ! D13 D(3,2,8,7) 177.5981 -DE/DX = 0.0005 ! ! D14 D(3,2,8,9) -2.4603 -DE/DX = 0.0005 ! ! D15 D(2,3,4,14) -168.3059 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -49.1647 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 73.2375 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) -0.018 -DE/DX = -0.0001 ! ! D19 D(1,5,6,11) 179.9333 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) -179.6597 -DE/DX = -0.0001 ! ! D21 D(12,5,6,11) 0.2915 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.321 -DE/DX = 0.0001 ! ! D23 D(5,6,7,10) 179.9569 -DE/DX = 0.0001 ! ! D24 D(11,6,7,8) 179.7277 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.0057 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) 0.0344 -DE/DX = 0.0002 ! ! D27 D(6,7,8,9) -179.9054 -DE/DX = 0.0001 ! ! D28 D(10,7,8,2) 179.7584 -DE/DX = 0.0001 ! ! D29 D(10,7,8,9) -0.1814 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01431778 RMS(Int)= 0.00480310 Iteration 2 RMS(Cart)= 0.00022747 RMS(Int)= 0.00480066 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00480066 Iteration 1 RMS(Cart)= 0.00583494 RMS(Int)= 0.00196198 Iteration 2 RMS(Cart)= 0.00238279 RMS(Int)= 0.00218614 Iteration 3 RMS(Cart)= 0.00097350 RMS(Int)= 0.00238642 Iteration 4 RMS(Cart)= 0.00039780 RMS(Int)= 0.00248169 Iteration 5 RMS(Cart)= 0.00016257 RMS(Int)= 0.00252255 Iteration 6 RMS(Cart)= 0.00006644 RMS(Int)= 0.00253955 Iteration 7 RMS(Cart)= 0.00002715 RMS(Int)= 0.00254655 Iteration 8 RMS(Cart)= 0.00001110 RMS(Int)= 0.00254942 Iteration 9 RMS(Cart)= 0.00000454 RMS(Int)= 0.00255059 Iteration 10 RMS(Cart)= 0.00000185 RMS(Int)= 0.00255107 Iteration 11 RMS(Cart)= 0.00000076 RMS(Int)= 0.00255127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.134977 -0.734884 0.305066 2 6 0 0.112215 0.384207 1.108662 3 8 0 1.338423 0.698072 1.630015 4 6 0 2.294695 -0.344436 1.751459 5 6 0 -1.419003 -0.944703 -0.206267 6 6 0 -2.452207 -0.049977 0.066664 7 6 0 -2.194204 1.068993 0.865458 8 6 0 -0.922961 1.287217 1.386959 9 1 0 -0.705382 2.148182 2.011515 10 1 0 -2.990470 1.774447 1.088621 11 1 0 -3.446794 -0.220482 -0.335128 12 1 0 -1.604090 -1.817273 -0.827651 13 1 0 0.657700 -1.439109 0.075984 14 1 0 3.101623 0.056254 2.368757 15 1 0 1.863436 -1.228521 2.238752 16 1 0 2.708237 -0.637988 0.776915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399726 0.000000 3 O 2.445354 1.368907 0.000000 4 C 2.854436 2.389002 1.419869 0.000000 5 C 1.397930 2.416541 3.697843 4.240821 0.000000 6 C 2.428063 2.801881 4.168036 5.045624 1.393749 7 C 2.794356 2.418191 3.633399 4.788841 2.409254 8 C 2.424933 1.401594 2.349474 3.626081 2.786735 9 H 3.398440 2.143645 2.534857 3.909122 3.872176 10 H 3.881306 3.399974 4.493441 5.732538 3.397061 11 H 3.412124 3.888023 5.253935 6.110148 2.157090 12 H 2.147768 3.397282 4.585354 4.901182 1.087085 13 H 1.084780 2.165285 2.728725 2.585590 2.153323 14 H 3.919221 3.260668 2.016567 1.092127 5.297993 15 H 2.824265 2.635293 2.087572 1.097746 4.102813 16 H 2.883729 2.809674 2.095048 1.098601 4.253802 6 7 8 9 10 6 C 0.000000 7 C 1.398832 0.000000 8 C 2.422779 1.391274 0.000000 9 H 3.415515 2.166723 1.085667 0.000000 10 H 2.159316 1.086971 2.144992 2.492597 0.000000 11 H 1.086146 2.161743 3.407121 4.316555 2.492997 12 H 2.154632 3.397850 3.873795 4.959170 4.300535 13 H 3.406068 3.879072 3.413209 4.298014 4.966037 14 H 6.012982 5.597440 4.321629 4.358563 6.457905 15 H 4.973098 4.860962 3.849480 4.248833 5.822458 16 H 5.242175 5.191874 4.155017 4.576000 6.196149 11 12 13 14 15 11 H 0.000000 12 H 2.487545 0.000000 13 H 4.301272 2.464804 0.000000 14 H 7.090088 5.989229 3.669561 0.000000 15 H 5.986614 4.666176 2.485098 1.789037 0.000000 16 H 6.268601 4.749896 2.310368 1.780642 1.788683 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0136610 1.5578254 1.2045954 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1019326997 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.80D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000016 -0.001695 0.010833 Rot= 0.999999 0.000255 0.000903 0.000356 Ang= 0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.770382888 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000343430 -0.000961606 0.001280246 2 6 0.001370347 0.001052886 -0.002398159 3 8 -0.001366012 -0.001292190 0.003306650 4 6 0.000711526 0.000614141 -0.001659310 5 6 -0.000216587 0.000170747 -0.000028042 6 6 0.000026069 -0.000184873 -0.000014366 7 6 0.000178299 -0.000015185 0.000064203 8 6 -0.000067576 0.000383637 -0.000418630 9 1 -0.000000816 0.000017456 -0.000024417 10 1 0.000012696 -0.000006782 0.000016438 11 1 0.000009551 0.000014915 -0.000019105 12 1 -0.000005065 0.000005282 0.000007752 13 1 -0.000144255 0.000108548 -0.000105398 14 1 -0.000062547 0.000021259 -0.000004881 15 1 0.000098402 0.000058384 0.000067366 16 1 -0.000200602 0.000013382 -0.000070345 ------------------------------------------------------------------- Cartesian Forces: Max 0.003306650 RMS 0.000792070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002402125 RMS 0.000404987 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 95 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00637 0.01794 0.01843 0.02035 0.02188 Eigenvalues --- 0.02278 0.02442 0.02669 0.02769 0.02909 Eigenvalues --- 0.09670 0.09827 0.11606 0.12644 0.12707 Eigenvalues --- 0.13770 0.15642 0.15867 0.18274 0.19386 Eigenvalues --- 0.20072 0.21288 0.21937 0.23270 0.27426 Eigenvalues --- 0.31840 0.33233 0.33544 0.34490 0.35158 Eigenvalues --- 0.35179 0.35270 0.35370 0.35669 0.37442 Eigenvalues --- 0.40059 0.42356 0.45860 0.48005 0.48527 Eigenvalues --- 0.500731000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.25390185D-05 EMin= 6.37007347D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01067152 RMS(Int)= 0.00010768 Iteration 2 RMS(Cart)= 0.00012135 RMS(Int)= 0.00000731 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000731 Iteration 1 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64510 0.00016 0.00000 0.00012 0.00012 2.64522 R2 2.64171 0.00012 0.00000 0.00047 0.00047 2.64217 R3 2.04994 -0.00015 0.00000 -0.00034 -0.00034 2.04960 R4 2.58686 -0.00024 0.00000 -0.00099 -0.00099 2.58587 R5 2.64863 0.00014 0.00000 0.00081 0.00081 2.64944 R6 2.68316 -0.00030 0.00000 -0.00106 -0.00106 2.68210 R7 2.06382 -0.00004 0.00000 -0.00024 -0.00024 2.06358 R8 2.07444 -0.00006 0.00000 0.00009 0.00009 2.07453 R9 2.07606 -0.00002 0.00000 -0.00019 -0.00019 2.07587 R10 2.63380 -0.00021 0.00000 -0.00066 -0.00066 2.63314 R11 2.05429 -0.00001 0.00000 0.00001 0.00001 2.05430 R12 2.64341 0.00000 0.00000 0.00023 0.00022 2.64363 R13 2.05252 0.00000 0.00000 -0.00003 -0.00003 2.05249 R14 2.62913 -0.00013 0.00000 -0.00062 -0.00062 2.62851 R15 2.05408 -0.00001 0.00000 -0.00001 -0.00001 2.05407 R16 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 A1 2.08542 0.00001 0.00000 0.00004 0.00005 2.08547 A2 2.10740 0.00009 0.00000 0.00091 0.00091 2.10831 A3 2.09036 -0.00010 0.00000 -0.00095 -0.00095 2.08941 A4 2.16537 0.00058 0.00000 0.00261 0.00258 2.16794 A5 2.09285 -0.00017 0.00000 -0.00083 -0.00085 2.09200 A6 2.02443 -0.00040 0.00000 -0.00219 -0.00222 2.02221 A7 2.05728 0.00054 0.00000 0.00169 0.00169 2.05896 A8 1.85103 -0.00005 0.00000 -0.00048 -0.00048 1.85055 A9 1.94411 0.00011 0.00000 0.00039 0.00039 1.94450 A10 1.95394 -0.00022 0.00000 -0.00043 -0.00043 1.95351 A11 1.91223 -0.00004 0.00000 -0.00048 -0.00048 1.91176 A12 1.89791 0.00016 0.00000 0.00101 0.00101 1.89892 A13 1.90335 0.00004 0.00000 -0.00001 -0.00001 1.90334 A14 2.10939 0.00006 0.00000 0.00052 0.00052 2.10991 A15 2.07824 -0.00003 0.00000 -0.00047 -0.00047 2.07777 A16 2.09555 -0.00003 0.00000 -0.00006 -0.00006 2.09549 A17 2.08130 -0.00004 0.00000 -0.00047 -0.00047 2.08083 A18 2.10088 0.00002 0.00000 0.00014 0.00014 2.10103 A19 2.10100 0.00003 0.00000 0.00033 0.00033 2.10133 A20 2.10371 0.00009 0.00000 0.00021 0.00021 2.10392 A21 2.09588 -0.00003 0.00000 -0.00004 -0.00004 2.09584 A22 2.08357 -0.00005 0.00000 -0.00016 -0.00016 2.08341 A23 2.09367 0.00005 0.00000 0.00049 0.00049 2.09416 A24 2.06819 -0.00002 0.00000 -0.00033 -0.00033 2.06785 A25 2.12133 -0.00004 0.00000 -0.00016 -0.00016 2.12117 D1 -3.11208 -0.00025 0.00000 0.00669 0.00670 -3.10538 D2 -0.00693 0.00017 0.00000 -0.00765 -0.00765 -0.01458 D3 0.02976 -0.00031 0.00000 0.00726 0.00727 0.03704 D4 3.13491 0.00011 0.00000 -0.00708 -0.00708 3.12783 D5 0.00740 -0.00009 0.00000 0.00254 0.00255 0.00994 D6 -3.13906 -0.00005 0.00000 0.00200 0.00200 -3.13706 D7 -3.13445 -0.00003 0.00000 0.00197 0.00198 -3.13246 D8 0.00229 0.00001 0.00000 0.00143 0.00144 0.00372 D9 -0.37699 0.00240 0.00000 0.00000 0.00000 -0.37699 D10 2.79974 0.00200 0.00000 0.01381 0.01381 2.81356 D11 0.00125 -0.00015 0.00000 0.00827 0.00826 0.00952 D12 -3.13998 -0.00014 0.00000 0.00678 0.00677 -3.13320 D13 3.10926 0.00025 0.00000 -0.00485 -0.00483 3.10443 D14 -0.03197 0.00026 0.00000 -0.00634 -0.00632 -0.03829 D15 -2.93780 -0.00013 0.00000 -0.02522 -0.02522 -2.96302 D16 -0.85843 -0.00015 0.00000 -0.02588 -0.02588 -0.88430 D17 1.27793 -0.00018 0.00000 -0.02592 -0.02592 1.25201 D18 -0.00210 -0.00001 0.00000 0.00199 0.00199 -0.00012 D19 3.14108 0.00001 0.00000 -0.00039 -0.00040 3.14069 D20 -3.13879 -0.00004 0.00000 0.00253 0.00254 -3.13625 D21 0.00440 -0.00002 0.00000 0.00015 0.00015 0.00455 D22 -0.00369 0.00002 0.00000 -0.00140 -0.00140 -0.00509 D23 -3.13938 0.00004 0.00000 -0.00297 -0.00297 3.14084 D24 3.13631 0.00001 0.00000 0.00098 0.00098 3.13730 D25 0.00062 0.00003 0.00000 -0.00059 -0.00058 0.00003 D26 0.00411 0.00005 0.00000 -0.00372 -0.00372 0.00039 D27 -3.13786 0.00004 0.00000 -0.00219 -0.00218 -3.14005 D28 3.13984 0.00003 0.00000 -0.00216 -0.00216 3.13768 D29 -0.00213 0.00002 0.00000 -0.00063 -0.00063 -0.00275 Item Value Threshold Converged? Maximum Force 0.000578 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.038663 0.001800 NO RMS Displacement 0.010668 0.001200 NO Predicted change in Energy=-1.633032D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.136926 -0.737547 0.306681 2 6 0 0.109300 0.376795 1.117255 3 8 0 1.334198 0.693388 1.638660 4 6 0 2.297033 -0.343095 1.753072 5 6 0 -1.420056 -0.943324 -0.209199 6 6 0 -2.452596 -0.048215 0.063193 7 6 0 -2.194325 1.069024 0.864528 8 6 0 -0.924462 1.283793 1.389938 9 1 0 -0.706604 2.144483 2.014775 10 1 0 -2.989313 1.776652 1.085339 11 1 0 -3.446073 -0.215685 -0.342556 12 1 0 -1.604322 -1.813359 -0.834378 13 1 0 0.654773 -1.441927 0.075559 14 1 0 3.113656 0.068495 2.349882 15 1 0 1.879961 -1.223447 2.259212 16 1 0 2.691999 -0.646032 0.773820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399791 0.000000 3 O 2.446620 1.368383 0.000000 4 C 2.858636 2.389285 1.419308 0.000000 5 C 1.398177 2.416842 3.698557 4.245884 0.000000 6 C 2.428331 2.802675 4.167959 5.049913 1.393398 7 C 2.794241 2.418624 3.631923 4.791230 2.408719 8 C 2.424762 1.402021 2.347762 3.627211 2.786199 9 H 3.398267 2.143820 2.532196 3.908756 3.871644 10 H 3.881187 3.400297 4.491367 5.734513 3.396567 11 H 3.412375 3.888799 5.253820 6.114831 2.156847 12 H 2.147705 3.397373 4.586349 4.906847 1.087089 13 H 1.084600 2.165738 2.732119 2.592008 2.152813 14 H 3.923093 3.261990 2.015638 1.091999 5.303510 15 H 2.848914 2.645767 2.087390 1.097792 4.130573 16 H 2.868695 2.799010 2.094186 1.098501 4.238360 6 7 8 9 10 6 C 0.000000 7 C 1.398951 0.000000 8 C 2.422744 1.390948 0.000000 9 H 3.415419 2.166332 1.085666 0.000000 10 H 2.159395 1.086968 2.144598 2.491969 0.000000 11 H 1.086129 2.162036 3.407124 4.316491 2.493375 12 H 2.154283 3.397428 3.873260 4.958637 4.300196 13 H 3.405632 3.878751 3.413374 4.298401 4.965709 14 H 6.018782 5.601964 4.324909 4.360781 6.462438 15 H 4.997472 4.878563 3.860917 4.253590 5.838527 16 H 5.227736 5.179363 4.145191 4.569184 6.184152 11 12 13 14 15 11 H 0.000000 12 H 2.487267 0.000000 13 H 4.300631 2.463627 0.000000 14 H 7.096480 5.995015 3.674239 0.000000 15 H 6.012606 4.696651 2.513397 1.788669 0.000000 16 H 6.253592 4.733638 2.295933 1.781100 1.788632 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0192575 1.5564588 1.2036321 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0792711918 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.81D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000015 0.000135 0.003413 Rot= 1.000000 -0.000780 0.000545 -0.000015 Ang= -0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.770398075 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000420379 -0.001119512 0.001698537 2 6 0.001014913 0.002056017 -0.003550250 3 8 -0.001181187 -0.001290176 0.003570183 4 6 0.000639148 0.000382905 -0.001719372 5 6 -0.000001586 -0.000001970 -0.000011440 6 6 0.000008960 0.000001714 -0.000000054 7 6 -0.000025740 -0.000007356 0.000008203 8 6 -0.000023435 -0.000039988 0.000015365 9 1 0.000004432 0.000000785 0.000000494 10 1 0.000000357 0.000001724 0.000005144 11 1 -0.000007178 0.000015585 0.000007880 12 1 0.000003750 0.000004382 -0.000001613 13 1 -0.000009734 -0.000010023 0.000016094 14 1 0.000004505 -0.000003892 0.000002377 15 1 0.000000494 -0.000010025 -0.000018884 16 1 -0.000007320 0.000019830 -0.000022664 ------------------------------------------------------------------- Cartesian Forces: Max 0.003570183 RMS 0.000929826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002716662 RMS 0.000422433 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 95 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.52D-05 DEPred=-1.63D-05 R= 9.30D-01 TightC=F SS= 1.41D+00 RLast= 5.14D-02 DXNew= 6.1328D-01 1.5412D-01 Trust test= 9.30D-01 RLast= 5.14D-02 DXMaxT set to 3.65D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00672 0.01791 0.01848 0.02037 0.02182 Eigenvalues --- 0.02286 0.02439 0.02701 0.02770 0.02925 Eigenvalues --- 0.09668 0.09831 0.11607 0.12655 0.12672 Eigenvalues --- 0.13769 0.15642 0.15867 0.18176 0.19379 Eigenvalues --- 0.20064 0.21296 0.21933 0.23244 0.27589 Eigenvalues --- 0.31852 0.33241 0.33549 0.34489 0.35158 Eigenvalues --- 0.35179 0.35270 0.35371 0.35666 0.37435 Eigenvalues --- 0.40045 0.42356 0.45856 0.48031 0.48529 Eigenvalues --- 0.500791000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.56248615D-08 EMin= 6.71610594D-03 Quartic linear search produced a step of -0.06290. Iteration 1 RMS(Cart)= 0.00094818 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000044 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64522 -0.00002 -0.00001 0.00000 0.00000 2.64522 R2 2.64217 0.00000 -0.00003 0.00003 0.00000 2.64217 R3 2.04960 0.00000 0.00002 -0.00003 -0.00001 2.04959 R4 2.58587 0.00000 0.00006 -0.00011 -0.00004 2.58582 R5 2.64944 0.00000 -0.00005 0.00006 0.00001 2.64945 R6 2.68210 0.00000 0.00007 -0.00005 0.00002 2.68212 R7 2.06358 0.00001 0.00002 0.00000 0.00002 2.06360 R8 2.07453 0.00000 -0.00001 -0.00002 -0.00003 2.07450 R9 2.07587 0.00001 0.00001 0.00003 0.00004 2.07590 R10 2.63314 0.00001 0.00004 -0.00004 0.00001 2.63315 R11 2.05430 0.00000 0.00000 -0.00001 -0.00001 2.05429 R12 2.64363 0.00000 -0.00001 -0.00001 -0.00002 2.64361 R13 2.05249 0.00000 0.00000 0.00000 0.00000 2.05249 R14 2.62851 0.00001 0.00004 -0.00002 0.00002 2.62853 R15 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R16 2.05161 0.00000 0.00000 0.00001 0.00001 2.05162 A1 2.08547 0.00000 0.00000 0.00010 0.00009 2.08556 A2 2.10831 0.00000 -0.00006 0.00001 -0.00004 2.10827 A3 2.08941 0.00000 0.00006 -0.00011 -0.00005 2.08936 A4 2.16794 -0.00004 -0.00016 0.00002 -0.00014 2.16780 A5 2.09200 0.00002 0.00005 -0.00016 -0.00010 2.09190 A6 2.02221 0.00006 0.00014 0.00013 0.00027 2.02248 A7 2.05896 -0.00002 -0.00011 0.00010 -0.00001 2.05895 A8 1.85055 0.00001 0.00003 0.00004 0.00007 1.85062 A9 1.94450 0.00002 -0.00002 0.00013 0.00010 1.94460 A10 1.95351 -0.00005 0.00003 -0.00036 -0.00034 1.95318 A11 1.91176 0.00001 0.00003 0.00005 0.00008 1.91184 A12 1.89892 0.00001 -0.00006 0.00012 0.00006 1.89898 A13 1.90334 0.00001 0.00000 0.00003 0.00003 1.90337 A14 2.10991 0.00000 -0.00003 0.00000 -0.00003 2.10988 A15 2.07777 -0.00001 0.00003 -0.00007 -0.00004 2.07773 A16 2.09549 0.00001 0.00000 0.00007 0.00007 2.09556 A17 2.08083 0.00001 0.00003 -0.00004 -0.00001 2.08082 A18 2.10103 0.00001 -0.00001 0.00013 0.00012 2.10115 A19 2.10133 -0.00002 -0.00002 -0.00009 -0.00011 2.10122 A20 2.10392 -0.00001 -0.00001 0.00001 0.00000 2.10392 A21 2.09584 0.00000 0.00000 0.00000 0.00000 2.09585 A22 2.08341 0.00000 0.00001 -0.00001 0.00000 2.08341 A23 2.09416 -0.00001 -0.00003 0.00008 0.00005 2.09421 A24 2.06785 0.00000 0.00002 -0.00002 0.00000 2.06785 A25 2.12117 0.00000 0.00001 -0.00006 -0.00005 2.12112 D1 -3.10538 -0.00049 -0.00042 0.00003 -0.00040 -3.10578 D2 -0.01458 0.00040 0.00048 -0.00018 0.00030 -0.01428 D3 0.03704 -0.00052 -0.00046 0.00047 0.00001 0.03705 D4 3.12783 0.00037 0.00045 0.00027 0.00071 3.12854 D5 0.00994 -0.00017 -0.00016 0.00001 -0.00015 0.00979 D6 -3.13706 -0.00010 -0.00013 0.00013 0.00000 -3.13706 D7 -3.13246 -0.00013 -0.00012 -0.00043 -0.00056 -3.13302 D8 0.00372 -0.00007 -0.00009 -0.00031 -0.00040 0.00332 D9 -0.37699 0.00272 0.00000 0.00000 0.00000 -0.37699 D10 2.81356 0.00186 -0.00087 0.00020 -0.00067 2.81289 D11 0.00952 -0.00040 -0.00052 0.00027 -0.00025 0.00927 D12 -3.13320 -0.00033 -0.00043 0.00035 -0.00007 -3.13327 D13 3.10443 0.00042 0.00030 0.00008 0.00039 3.10482 D14 -0.03829 0.00048 0.00040 0.00017 0.00056 -0.03772 D15 -2.96302 0.00000 0.00159 0.00072 0.00230 -2.96072 D16 -0.88430 0.00003 0.00163 0.00087 0.00250 -0.88180 D17 1.25201 0.00001 0.00163 0.00074 0.00237 1.25439 D18 -0.00012 -0.00008 -0.00012 0.00007 -0.00006 -0.00017 D19 3.14069 0.00003 0.00002 0.00002 0.00004 3.14073 D20 -3.13625 -0.00014 -0.00016 -0.00005 -0.00021 -3.13646 D21 0.00455 -0.00003 -0.00001 -0.00010 -0.00011 0.00444 D22 -0.00509 0.00009 0.00009 0.00003 0.00012 -0.00497 D23 3.14084 0.00013 0.00019 -0.00013 0.00006 3.14090 D24 3.13730 -0.00002 -0.00006 0.00008 0.00002 3.13732 D25 0.00003 0.00002 0.00004 -0.00007 -0.00004 -0.00001 D26 0.00039 0.00015 0.00023 -0.00020 0.00003 0.00042 D27 -3.14005 0.00009 0.00014 -0.00028 -0.00015 -3.14019 D28 3.13768 0.00011 0.00014 -0.00005 0.00009 3.13777 D29 -0.00275 0.00004 0.00004 -0.00013 -0.00009 -0.00284 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.003942 0.001800 NO RMS Displacement 0.000948 0.001200 YES Predicted change in Energy=-1.128991D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.136842 -0.737357 0.306647 2 6 0 0.109536 0.377235 1.116827 3 8 0 1.334499 0.693593 1.638163 4 6 0 2.296977 -0.343189 1.752971 5 6 0 -1.420032 -0.943412 -0.208975 6 6 0 -2.452623 -0.048366 0.063449 7 6 0 -2.194336 1.068999 0.864584 8 6 0 -0.924365 1.284036 1.389657 9 1 0 -0.706508 2.144925 2.014226 10 1 0 -2.989367 1.776555 1.085471 11 1 0 -3.446211 -0.215933 -0.341993 12 1 0 -1.604278 -1.813677 -0.833831 13 1 0 0.654751 -1.441980 0.075918 14 1 0 3.112681 0.067481 2.351686 15 1 0 1.878941 -1.224205 2.257126 16 1 0 2.693420 -0.644705 0.773855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399789 0.000000 3 O 2.446507 1.368359 0.000000 4 C 2.858443 2.389265 1.419317 0.000000 5 C 1.398177 2.416906 3.698532 4.245662 0.000000 6 C 2.428311 2.802748 4.168035 5.049763 1.393401 7 C 2.794190 2.418675 3.632083 4.791179 2.408708 8 C 2.424693 1.402026 2.347945 3.627244 2.786186 9 H 3.398220 2.143825 2.532489 3.908950 3.871636 10 H 3.881136 3.400335 4.491558 5.734483 3.396560 11 H 3.412410 3.888874 5.253898 6.114677 2.156924 12 H 2.147678 3.397399 4.586237 4.906493 1.087086 13 H 1.084596 2.165708 2.731911 2.591670 2.152779 14 H 3.922926 3.261856 2.015704 1.092009 5.303242 15 H 2.846888 2.644936 2.087458 1.097778 4.128404 16 H 2.870061 2.799722 2.093976 1.098520 4.239771 6 7 8 9 10 6 C 0.000000 7 C 1.398940 0.000000 8 C 2.422745 1.390959 0.000000 9 H 3.415402 2.166316 1.085670 0.000000 10 H 2.159388 1.086968 2.144606 2.491932 0.000000 11 H 1.086131 2.161960 3.407085 4.316410 2.493265 12 H 2.154328 3.397441 3.873243 4.958624 4.300228 13 H 3.405597 3.878699 3.413309 4.298367 4.965658 14 H 6.018476 5.601691 4.324725 4.360718 6.462138 15 H 4.995724 4.877452 3.860350 4.253773 5.837616 16 H 5.228963 5.180267 4.145796 4.569471 6.184955 11 12 13 14 15 11 H 0.000000 12 H 2.487450 0.000000 13 H 4.300666 2.463537 0.000000 14 H 7.096147 5.994663 3.674100 0.000000 15 H 6.010763 4.694071 2.510724 1.788718 0.000000 16 H 6.254920 4.735119 2.297593 1.781163 1.788656 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0191577 1.5564818 1.2036645 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0805532565 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.81D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000000 -0.000059 -0.000177 Rot= 1.000000 0.000054 -0.000036 0.000004 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.770398185 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000424432 -0.001136684 0.001690512 2 6 0.000980796 0.001992234 -0.003525874 3 8 -0.001205582 -0.001253469 0.003605194 4 6 0.000646098 0.000398159 -0.001772791 5 6 -0.000000740 0.000002212 -0.000001498 6 6 -0.000000428 0.000003550 0.000000978 7 6 -0.000003545 -0.000001084 0.000002088 8 6 0.000005064 -0.000001966 0.000006588 9 1 0.000002733 -0.000003402 0.000007418 10 1 0.000001388 0.000000436 0.000007488 11 1 -0.000001736 0.000004566 0.000001898 12 1 -0.000001990 0.000005685 -0.000004795 13 1 0.000000011 0.000000683 -0.000004134 14 1 0.000000922 -0.000005069 -0.000003322 15 1 0.000000962 -0.000003648 -0.000005445 16 1 0.000000480 -0.000002203 -0.000004306 ------------------------------------------------------------------- Cartesian Forces: Max 0.003605194 RMS 0.000929090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002697621 RMS 0.000419264 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 95 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.10D-07 DEPred=-1.13D-07 R= 9.75D-01 Trust test= 9.75D-01 RLast= 4.45D-03 DXMaxT set to 3.65D-01 ITU= 0 1 0 Eigenvalues --- 0.00706 0.01789 0.01837 0.02039 0.02182 Eigenvalues --- 0.02274 0.02438 0.02700 0.02773 0.02920 Eigenvalues --- 0.09669 0.09828 0.11608 0.12654 0.12719 Eigenvalues --- 0.13769 0.15641 0.15847 0.18323 0.19400 Eigenvalues --- 0.20090 0.21292 0.21931 0.23351 0.26929 Eigenvalues --- 0.31838 0.33235 0.33522 0.34496 0.35158 Eigenvalues --- 0.35179 0.35270 0.35371 0.35657 0.37442 Eigenvalues --- 0.40034 0.42349 0.45891 0.47923 0.48583 Eigenvalues --- 0.500641000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.89818031D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97103 0.02897 Iteration 1 RMS(Cart)= 0.00007226 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64522 -0.00001 0.00000 0.00001 0.00001 2.64522 R2 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R3 2.04959 0.00000 0.00000 0.00000 0.00000 2.04959 R4 2.58582 0.00000 0.00000 0.00001 0.00002 2.58584 R5 2.64945 -0.00001 0.00000 -0.00001 -0.00001 2.64943 R6 2.68212 0.00000 0.00000 0.00001 0.00001 2.68213 R7 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R8 2.07450 0.00000 0.00000 0.00000 0.00000 2.07450 R9 2.07590 0.00000 0.00000 0.00000 0.00000 2.07590 R10 2.63315 0.00001 0.00000 0.00001 0.00001 2.63315 R11 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R12 2.64361 0.00001 0.00000 0.00000 0.00000 2.64361 R13 2.05249 0.00000 0.00000 0.00000 0.00000 2.05249 R14 2.62853 0.00000 0.00000 0.00001 0.00001 2.62854 R15 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R16 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 A1 2.08556 -0.00002 0.00000 0.00000 0.00000 2.08556 A2 2.10827 0.00001 0.00000 0.00000 0.00000 2.10827 A3 2.08936 0.00001 0.00000 0.00000 0.00000 2.08936 A4 2.16780 -0.00001 0.00000 -0.00003 -0.00003 2.16778 A5 2.09190 0.00004 0.00000 0.00001 0.00001 2.09191 A6 2.02248 0.00001 -0.00001 0.00002 0.00001 2.02250 A7 2.05895 -0.00001 0.00000 -0.00004 -0.00004 2.05891 A8 1.85062 0.00000 0.00000 0.00000 -0.00001 1.85061 A9 1.94460 0.00000 0.00000 0.00000 -0.00001 1.94459 A10 1.95318 0.00000 0.00001 0.00001 0.00002 1.95320 A11 1.91184 0.00000 0.00000 0.00000 0.00000 1.91184 A12 1.89898 0.00000 0.00000 -0.00001 -0.00001 1.89897 A13 1.90337 0.00000 0.00000 0.00000 0.00000 1.90337 A14 2.10988 0.00000 0.00000 0.00000 0.00000 2.10987 A15 2.07773 0.00000 0.00000 0.00001 0.00001 2.07774 A16 2.09556 0.00000 0.00000 0.00000 0.00000 2.09556 A17 2.08082 0.00001 0.00000 0.00000 0.00000 2.08082 A18 2.10115 0.00000 0.00000 0.00000 0.00000 2.10114 A19 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A20 2.10392 0.00000 0.00000 0.00000 0.00000 2.10393 A21 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A22 2.08341 0.00000 0.00000 -0.00001 -0.00001 2.08340 A23 2.09421 -0.00002 0.00000 -0.00001 -0.00001 2.09420 A24 2.06785 0.00001 0.00000 0.00000 0.00000 2.06785 A25 2.12112 0.00001 0.00000 0.00001 0.00001 2.12113 D1 -3.10578 -0.00047 0.00001 0.00001 0.00002 -3.10575 D2 -0.01428 0.00039 -0.00001 0.00002 0.00002 -0.01426 D3 0.03705 -0.00052 0.00000 0.00004 0.00004 0.03709 D4 3.12854 0.00035 -0.00002 0.00006 0.00003 3.12858 D5 0.00979 -0.00016 0.00000 0.00000 0.00000 0.00979 D6 -3.13706 -0.00010 0.00000 -0.00001 -0.00001 -3.13706 D7 -3.13302 -0.00012 0.00002 -0.00003 -0.00001 -3.13303 D8 0.00332 -0.00006 0.00001 -0.00004 -0.00003 0.00329 D9 -0.37699 0.00270 0.00000 0.00000 0.00000 -0.37699 D10 2.81289 0.00186 0.00002 -0.00001 0.00001 2.81290 D11 0.00927 -0.00039 0.00001 -0.00003 -0.00002 0.00925 D12 -3.13327 -0.00033 0.00000 -0.00002 -0.00001 -3.13329 D13 3.10482 0.00041 -0.00001 -0.00002 -0.00003 3.10479 D14 -0.03772 0.00047 -0.00002 0.00000 -0.00002 -0.03775 D15 -2.96072 0.00000 -0.00007 -0.00008 -0.00014 -2.96086 D16 -0.88180 0.00000 -0.00007 -0.00008 -0.00015 -0.88195 D17 1.25439 0.00000 -0.00007 -0.00007 -0.00014 1.25424 D18 -0.00017 -0.00008 0.00000 -0.00002 -0.00002 -0.00019 D19 3.14073 0.00003 0.00000 0.00000 0.00000 3.14072 D20 -3.13646 -0.00013 0.00001 -0.00001 0.00000 -3.13646 D21 0.00444 -0.00003 0.00000 0.00001 0.00001 0.00445 D22 -0.00497 0.00008 0.00000 0.00001 0.00001 -0.00496 D23 3.14090 0.00013 0.00000 0.00001 0.00000 3.14090 D24 3.13732 -0.00002 0.00000 0.00000 0.00000 3.13731 D25 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 D26 0.00042 0.00015 0.00000 0.00001 0.00001 0.00043 D27 -3.14019 0.00009 0.00000 0.00000 0.00000 -3.14019 D28 3.13777 0.00011 0.00000 0.00002 0.00002 3.13779 D29 -0.00284 0.00004 0.00000 0.00000 0.00001 -0.00284 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000294 0.001800 YES RMS Displacement 0.000072 0.001200 YES Predicted change in Energy=-3.583960D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3998 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3982 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0846 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3684 -DE/DX = 0.0 ! ! R5 R(2,8) 1.402 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4193 -DE/DX = 0.0 ! ! R7 R(4,14) 1.092 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0978 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0985 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3934 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0871 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3989 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0861 -DE/DX = 0.0 ! ! R14 R(7,8) 1.391 -DE/DX = 0.0 ! ! R15 R(7,10) 1.087 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0857 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.4938 -DE/DX = 0.0 ! ! A2 A(2,1,13) 120.7948 -DE/DX = 0.0 ! ! A3 A(5,1,13) 119.7114 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.2061 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.857 -DE/DX = 0.0 ! ! A6 A(3,2,8) 115.8797 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.9693 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.0326 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.4173 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.9087 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.5402 -DE/DX = 0.0 ! ! A12 A(14,4,16) 108.8034 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.0553 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.8871 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.0454 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0668 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.2222 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.3867 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.3911 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.5459 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0831 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.3706 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.9896 -DE/DX = 0.0 ! ! A24 A(2,8,9) 118.4792 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.5313 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -177.9478 -DE/DX = -0.0005 ! ! D2 D(5,1,2,8) -0.8181 -DE/DX = 0.0004 ! ! D3 D(13,1,2,3) 2.1227 -DE/DX = -0.0005 ! ! D4 D(13,1,2,8) 179.2524 -DE/DX = 0.0003 ! ! D5 D(2,1,5,6) 0.5609 -DE/DX = -0.0002 ! ! D6 D(2,1,5,12) -179.74 -DE/DX = -0.0001 ! ! D7 D(13,1,5,6) -179.5088 -DE/DX = -0.0001 ! ! D8 D(13,1,5,12) 0.1902 -DE/DX = -0.0001 ! ! D9 D(1,2,3,4) -21.6 -DE/DX = 0.0027 ! ! D10 D(8,2,3,4) 161.1667 -DE/DX = 0.0019 ! ! D11 D(1,2,8,7) 0.5311 -DE/DX = -0.0004 ! ! D12 D(1,2,8,9) -179.5233 -DE/DX = -0.0003 ! ! D13 D(3,2,8,7) 177.8929 -DE/DX = 0.0004 ! ! D14 D(3,2,8,9) -2.1615 -DE/DX = 0.0005 ! ! D15 D(2,3,4,14) -169.6367 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -50.5236 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 71.871 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) -0.01 -DE/DX = -0.0001 ! ! D19 D(1,5,6,11) 179.9504 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) -179.706 -DE/DX = -0.0001 ! ! D21 D(12,5,6,11) 0.2544 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.2847 -DE/DX = 0.0001 ! ! D23 D(5,6,7,10) 179.9601 -DE/DX = 0.0001 ! ! D24 D(11,6,7,8) 179.7549 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.0003 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) 0.0241 -DE/DX = 0.0001 ! ! D27 D(6,7,8,9) -179.9198 -DE/DX = 0.0001 ! ! D28 D(10,7,8,2) 179.7811 -DE/DX = 0.0001 ! ! D29 D(10,7,8,9) -0.1628 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01423031 RMS(Int)= 0.00480289 Iteration 2 RMS(Cart)= 0.00022973 RMS(Int)= 0.00480043 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00480043 Iteration 1 RMS(Cart)= 0.00580087 RMS(Int)= 0.00196168 Iteration 2 RMS(Cart)= 0.00236888 RMS(Int)= 0.00218582 Iteration 3 RMS(Cart)= 0.00096775 RMS(Int)= 0.00238603 Iteration 4 RMS(Cart)= 0.00039542 RMS(Int)= 0.00248125 Iteration 5 RMS(Cart)= 0.00016158 RMS(Int)= 0.00252209 Iteration 6 RMS(Cart)= 0.00006603 RMS(Int)= 0.00253908 Iteration 7 RMS(Cart)= 0.00002698 RMS(Int)= 0.00254608 Iteration 8 RMS(Cart)= 0.00001103 RMS(Int)= 0.00254894 Iteration 9 RMS(Cart)= 0.00000451 RMS(Int)= 0.00255011 Iteration 10 RMS(Cart)= 0.00000184 RMS(Int)= 0.00255059 Iteration 11 RMS(Cart)= 0.00000075 RMS(Int)= 0.00255079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.139588 -0.743643 0.327044 2 6 0 0.105587 0.377996 1.127688 3 8 0 1.324672 0.686129 1.667454 4 6 0 2.299326 -0.343072 1.740957 5 6 0 -1.419158 -0.947424 -0.198382 6 6 0 -2.449938 -0.045629 0.058634 7 6 0 -2.194135 1.075157 0.855908 8 6 0 -0.927808 1.288195 1.390542 9 1 0 -0.712221 2.150571 2.013848 10 1 0 -2.988526 1.786414 1.067011 11 1 0 -3.440848 -0.211834 -0.353869 12 1 0 -1.602306 -1.821896 -0.817668 13 1 0 0.650170 -1.454794 0.110444 14 1 0 3.107823 0.050973 2.360309 15 1 0 1.890275 -1.250237 2.204652 16 1 0 2.702919 -0.596905 0.751209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399720 0.000000 3 O 2.446427 1.368379 0.000000 4 C 2.847440 2.389253 1.419369 0.000000 5 C 1.398177 2.416619 3.698438 4.237146 0.000000 6 C 2.428370 2.802328 4.167907 5.047196 1.393484 7 C 2.794440 2.418392 3.632073 4.794359 2.408932 8 C 2.425012 1.401949 2.347942 3.632936 2.786413 9 H 3.398483 2.143854 2.532491 3.919456 3.871859 10 H 3.881390 3.400126 4.491640 5.740235 3.396764 11 H 3.412445 3.888459 5.253785 6.111884 2.156965 12 H 2.147682 3.397180 4.586199 4.894510 1.087087 13 H 1.084605 2.165750 2.731809 2.571812 2.152886 14 H 3.912961 3.261858 2.015713 1.092032 5.295022 15 H 2.811119 2.645015 2.087582 1.097854 4.101050 16 H 2.877724 2.799696 2.094098 1.098599 4.244538 6 7 8 9 10 6 C 0.000000 7 C 1.399015 0.000000 8 C 2.422796 1.390972 0.000000 9 H 3.415525 2.166428 1.085670 0.000000 10 H 2.159463 1.086971 2.144633 2.492123 0.000000 11 H 1.086134 2.161990 3.407114 4.316532 2.493289 12 H 2.154416 3.397651 3.873474 4.958853 4.300409 13 H 3.405744 3.878974 3.413598 4.298570 4.965939 14 H 6.016290 5.605616 4.330991 4.372766 6.469146 15 H 4.989380 4.889680 3.879175 4.286593 5.858171 16 H 5.228336 5.175702 4.140595 4.561366 6.178388 11 12 13 14 15 11 H 0.000000 12 H 2.487497 0.000000 13 H 4.300809 2.463697 0.000000 14 H 7.093724 5.982683 3.656403 0.000000 15 H 6.003763 4.653959 2.442419 1.788799 0.000000 16 H 6.254226 4.743094 2.315239 1.781262 1.788778 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0199874 1.5586244 1.2033264 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1310923496 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.81D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000038 -0.002396 0.010681 Rot= 0.999999 0.000241 0.000903 0.000394 Ang= 0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.770648684 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000304012 -0.000806123 0.001072401 2 6 0.001198669 0.000873916 -0.001984226 3 8 -0.001176568 -0.001248079 0.002814624 4 6 0.000611979 0.000625307 -0.001398892 5 6 -0.000193500 0.000151445 -0.000027894 6 6 0.000021728 -0.000168566 -0.000002487 7 6 0.000152565 -0.000014937 0.000070730 8 6 -0.000042022 0.000359275 -0.000406126 9 1 0.000002545 0.000017993 -0.000024252 10 1 0.000011939 -0.000004805 0.000016863 11 1 0.000009858 0.000019233 -0.000021398 12 1 -0.000005553 0.000007945 0.000004485 13 1 -0.000126302 0.000107231 -0.000130761 14 1 -0.000060662 0.000011060 0.000001890 15 1 0.000126402 0.000074014 0.000099103 16 1 -0.000227067 -0.000004909 -0.000084061 ------------------------------------------------------------------- Cartesian Forces: Max 0.002814624 RMS 0.000679638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001999455 RMS 0.000345147 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 96 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00706 0.01789 0.01837 0.02039 0.02182 Eigenvalues --- 0.02274 0.02438 0.02700 0.02773 0.02921 Eigenvalues --- 0.09669 0.09829 0.11606 0.12653 0.12719 Eigenvalues --- 0.13769 0.15641 0.15847 0.18321 0.19401 Eigenvalues --- 0.20087 0.21289 0.21932 0.23353 0.26930 Eigenvalues --- 0.31835 0.33235 0.33522 0.34496 0.35158 Eigenvalues --- 0.35179 0.35270 0.35370 0.35657 0.37442 Eigenvalues --- 0.40032 0.42351 0.45889 0.47923 0.48584 Eigenvalues --- 0.500641000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.50356076D-05 EMin= 7.05759972D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01142217 RMS(Int)= 0.00012901 Iteration 2 RMS(Cart)= 0.00014196 RMS(Int)= 0.00000610 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000610 Iteration 1 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64509 0.00016 0.00000 0.00002 0.00002 2.64511 R2 2.64217 0.00011 0.00000 0.00045 0.00045 2.64262 R3 2.04961 -0.00013 0.00000 -0.00033 -0.00033 2.04927 R4 2.58586 -0.00020 0.00000 -0.00094 -0.00094 2.58492 R5 2.64930 0.00013 0.00000 0.00086 0.00086 2.65016 R6 2.68222 -0.00029 0.00000 -0.00112 -0.00112 2.68110 R7 2.06364 -0.00004 0.00000 -0.00022 -0.00022 2.06342 R8 2.07464 -0.00007 0.00000 0.00010 0.00010 2.07475 R9 2.07605 -0.00001 0.00000 -0.00019 -0.00019 2.07586 R10 2.63330 -0.00018 0.00000 -0.00063 -0.00063 2.63267 R11 2.05430 -0.00001 0.00000 0.00000 0.00000 2.05430 R12 2.64376 0.00000 0.00000 0.00021 0.00021 2.64396 R13 2.05250 0.00000 0.00000 -0.00004 -0.00004 2.05245 R14 2.62856 -0.00012 0.00000 -0.00066 -0.00066 2.62790 R15 2.05408 -0.00001 0.00000 0.00000 0.00000 2.05408 R16 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 A1 2.08524 0.00000 0.00000 0.00007 0.00007 2.08531 A2 2.10843 0.00009 0.00000 0.00097 0.00097 2.10940 A3 2.08952 -0.00009 0.00000 -0.00104 -0.00104 2.08848 A4 2.16775 0.00054 0.00000 0.00267 0.00264 2.17039 A5 2.09253 -0.00015 0.00000 -0.00088 -0.00090 2.09164 A6 2.02254 -0.00038 0.00000 -0.00209 -0.00211 2.02043 A7 2.05885 0.00051 0.00000 0.00195 0.00195 2.06080 A8 1.85055 -0.00004 0.00000 -0.00046 -0.00046 1.85008 A9 1.94463 0.00012 0.00000 0.00053 0.00053 1.94516 A10 1.95320 -0.00023 0.00000 -0.00068 -0.00068 1.95252 A11 1.91184 -0.00007 0.00000 -0.00066 -0.00066 1.91118 A12 1.89900 0.00018 0.00000 0.00119 0.00119 1.90019 A13 1.90337 0.00005 0.00000 0.00009 0.00009 1.90346 A14 2.10986 0.00006 0.00000 0.00052 0.00052 2.11037 A15 2.07774 -0.00003 0.00000 -0.00051 -0.00051 2.07723 A16 2.09558 -0.00003 0.00000 -0.00001 0.00000 2.09558 A17 2.08094 -0.00004 0.00000 -0.00043 -0.00043 2.08051 A18 2.10109 0.00002 0.00000 0.00019 0.00019 2.10128 A19 2.10115 0.00002 0.00000 0.00024 0.00024 2.10139 A20 2.10389 0.00007 0.00000 0.00011 0.00011 2.10400 A21 2.09585 -0.00003 0.00000 -0.00004 -0.00004 2.09581 A22 2.08343 -0.00005 0.00000 -0.00006 -0.00006 2.08337 A23 2.09389 0.00005 0.00000 0.00060 0.00060 2.09449 A24 2.06801 -0.00002 0.00000 -0.00032 -0.00032 2.06769 A25 2.12129 -0.00004 0.00000 -0.00028 -0.00028 2.12101 D1 -3.11679 -0.00020 0.00000 0.00566 0.00568 -3.11111 D2 -0.00516 0.00012 0.00000 -0.00714 -0.00714 -0.01230 D3 0.02501 -0.00026 0.00000 0.00598 0.00599 0.03099 D4 3.13663 0.00005 0.00000 -0.00683 -0.00683 3.12981 D5 0.00607 -0.00007 0.00000 0.00213 0.00213 0.00820 D6 -3.13948 -0.00005 0.00000 0.00185 0.00185 -3.13763 D7 -3.13572 -0.00001 0.00000 0.00182 0.00183 -3.13390 D8 0.00191 0.00002 0.00000 0.00154 0.00155 0.00345 D9 -0.31416 0.00200 0.00000 0.00000 0.00000 -0.31416 D10 2.85631 0.00169 0.00000 0.01232 0.01233 2.86863 D11 0.00023 -0.00010 0.00000 0.00795 0.00794 0.00818 D12 -3.14093 -0.00009 0.00000 0.00655 0.00654 -3.13439 D13 3.11428 0.00021 0.00000 -0.00374 -0.00372 3.11055 D14 -0.02689 0.00021 0.00000 -0.00514 -0.00513 -0.03201 D15 -2.96086 -0.00016 0.00000 -0.02785 -0.02785 -2.98871 D16 -0.88197 -0.00021 0.00000 -0.02864 -0.02864 -0.91061 D17 1.25425 -0.00022 0.00000 -0.02863 -0.02863 1.22562 D18 -0.00198 0.00001 0.00000 0.00210 0.00210 0.00012 D19 3.14137 0.00001 0.00000 -0.00033 -0.00034 3.14104 D20 -3.13957 -0.00002 0.00000 0.00238 0.00239 -3.13718 D21 0.00378 -0.00002 0.00000 -0.00005 -0.00005 0.00373 D22 -0.00305 0.00001 0.00000 -0.00131 -0.00132 -0.00437 D23 -3.13933 0.00003 0.00000 -0.00290 -0.00290 3.14095 D24 3.13678 0.00001 0.00000 0.00112 0.00112 3.13791 D25 0.00050 0.00002 0.00000 -0.00047 -0.00047 0.00004 D26 0.00392 0.00003 0.00000 -0.00370 -0.00370 0.00022 D27 -3.13812 0.00003 0.00000 -0.00226 -0.00225 -3.14037 D28 3.14024 0.00002 0.00000 -0.00212 -0.00212 3.13811 D29 -0.00180 0.00002 0.00000 -0.00068 -0.00067 -0.00247 Item Value Threshold Converged? Maximum Force 0.000537 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.044627 0.001800 NO RMS Displacement 0.011421 0.001200 NO Predicted change in Energy=-1.758448D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.141383 -0.745985 0.327687 2 6 0 0.102960 0.370862 1.135273 3 8 0 1.320664 0.681104 1.675685 4 6 0 2.301392 -0.341899 1.743226 5 6 0 -1.420124 -0.945745 -0.201922 6 6 0 -2.450304 -0.043843 0.055312 7 6 0 -2.194197 1.075006 0.855395 8 6 0 -0.929090 1.284651 1.393337 9 1 0 -0.713168 2.146634 2.017067 10 1 0 -2.987362 1.788146 1.064759 11 1 0 -3.440189 -0.207010 -0.360794 12 1 0 -1.602477 -1.817615 -0.825097 13 1 0 0.647368 -1.457196 0.108515 14 1 0 3.120049 0.064889 2.340390 15 1 0 1.907231 -1.244550 2.228267 16 1 0 2.684874 -0.607451 0.748679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399730 0.000000 3 O 2.447706 1.367881 0.000000 4 C 2.852050 2.389716 1.418777 0.000000 5 C 1.398417 2.416884 3.699185 4.242395 0.000000 6 C 2.428643 2.803115 4.167896 5.051387 1.393150 7 C 2.794375 2.418901 3.630742 4.796477 2.408431 8 C 2.424783 1.402403 2.346355 3.633745 2.785791 9 H 3.398262 2.144060 2.529978 3.918592 3.871241 10 H 3.881326 3.400552 4.489750 5.741806 3.396303 11 H 3.412714 3.889223 5.253733 6.116441 2.156763 12 H 2.147579 3.397204 4.587185 4.900430 1.087086 13 H 1.084429 2.166197 2.735266 2.579141 2.152319 14 H 3.917324 3.263242 2.014780 1.091916 5.300745 15 H 2.838590 2.656989 2.087475 1.097910 4.131150 16 H 2.860796 2.787980 2.093033 1.098500 4.227185 6 7 8 9 10 6 C 0.000000 7 C 1.399124 0.000000 8 C 2.422664 1.390622 0.000000 9 H 3.415306 2.165945 1.085668 0.000000 10 H 2.159537 1.086974 2.144284 2.491458 0.000000 11 H 1.086112 2.162215 3.407000 4.316307 2.493572 12 H 2.154111 3.397269 3.872848 4.958229 4.300113 13 H 3.405286 3.878708 3.413754 4.298979 4.965673 14 H 6.021813 5.609524 4.333618 4.373985 6.472813 15 H 5.015132 4.907834 3.890846 4.290831 5.874355 16 H 5.212338 5.162111 4.129936 4.554172 6.165472 11 12 13 14 15 11 H 0.000000 12 H 2.487329 0.000000 13 H 4.300155 2.462384 0.000000 14 H 7.099791 5.988855 3.662262 0.000000 15 H 6.031138 4.687162 2.475041 1.788331 0.000000 16 H 6.237602 4.724685 2.298545 1.781843 1.788800 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0251614 1.5571859 1.2024288 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1063268599 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.81D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000161 0.000375 0.003050 Rot= 0.999999 -0.000846 0.000552 -0.000016 Ang= -0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.770665196 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000363135 -0.000963609 0.001437881 2 6 0.000830663 0.001803821 -0.002986607 3 8 -0.001034779 -0.001155470 0.003062730 4 6 0.000533608 0.000379160 -0.001511654 5 6 -0.000000821 -0.000011135 -0.000001777 6 6 0.000001665 0.000006294 -0.000006411 7 6 -0.000041634 -0.000017050 -0.000016974 8 6 0.000036767 -0.000018364 0.000024673 9 1 0.000014595 -0.000004668 0.000012233 10 1 0.000008051 0.000003524 0.000007634 11 1 -0.000009561 0.000007704 0.000003607 12 1 -0.000003126 0.000007854 -0.000009155 13 1 0.000018407 -0.000018416 0.000021554 14 1 0.000007240 -0.000010135 -0.000004869 15 1 -0.000005145 -0.000004060 -0.000023535 16 1 0.000007204 -0.000005452 -0.000009327 ------------------------------------------------------------------- Cartesian Forces: Max 0.003062730 RMS 0.000797118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002336920 RMS 0.000364586 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 96 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.65D-05 DEPred=-1.76D-05 R= 9.39D-01 TightC=F SS= 1.41D+00 RLast= 5.45D-02 DXNew= 6.1328D-01 1.6336D-01 Trust test= 9.39D-01 RLast= 5.45D-02 DXMaxT set to 3.65D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00724 0.01787 0.01847 0.02037 0.02177 Eigenvalues --- 0.02285 0.02429 0.02674 0.02772 0.02901 Eigenvalues --- 0.09667 0.09836 0.11607 0.12668 0.12736 Eigenvalues --- 0.13768 0.15641 0.15848 0.18347 0.19402 Eigenvalues --- 0.20088 0.21325 0.21936 0.23431 0.27800 Eigenvalues --- 0.31874 0.33244 0.33523 0.34496 0.35158 Eigenvalues --- 0.35179 0.35270 0.35371 0.35722 0.37449 Eigenvalues --- 0.40000 0.42355 0.45934 0.47992 0.48572 Eigenvalues --- 0.501431000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.03912208D-07 EMin= 7.24187043D-03 Quartic linear search produced a step of -0.05351. Iteration 1 RMS(Cart)= 0.00079575 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64511 0.00000 0.00000 0.00008 0.00008 2.64518 R2 2.64262 0.00001 -0.00002 0.00000 -0.00002 2.64260 R3 2.04927 0.00002 0.00002 0.00002 0.00004 2.04931 R4 2.58492 -0.00001 0.00005 0.00004 0.00009 2.58501 R5 2.65016 -0.00004 -0.00005 -0.00010 -0.00015 2.65001 R6 2.68110 0.00003 0.00006 0.00008 0.00014 2.68124 R7 2.06342 0.00000 0.00001 0.00000 0.00001 2.06343 R8 2.07475 -0.00001 -0.00001 -0.00003 -0.00004 2.07471 R9 2.07586 0.00001 0.00001 0.00001 0.00002 2.07588 R10 2.63267 0.00002 0.00003 0.00002 0.00006 2.63273 R11 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R12 2.64396 0.00002 -0.00001 -0.00001 -0.00002 2.64394 R13 2.05245 0.00001 0.00000 0.00002 0.00002 2.05247 R14 2.62790 0.00005 0.00004 0.00010 0.00014 2.62803 R15 2.05408 0.00000 0.00000 -0.00001 -0.00001 2.05407 R16 2.05162 0.00000 0.00000 0.00001 0.00001 2.05162 A1 2.08531 -0.00001 0.00000 0.00001 0.00001 2.08532 A2 2.10940 -0.00001 -0.00005 -0.00008 -0.00013 2.10926 A3 2.08848 0.00002 0.00006 0.00007 0.00013 2.08861 A4 2.17039 -0.00013 -0.00014 -0.00032 -0.00046 2.16993 A5 2.09164 0.00006 0.00005 0.00005 0.00010 2.09174 A6 2.02043 0.00010 0.00011 0.00024 0.00035 2.02079 A7 2.06080 -0.00018 -0.00010 -0.00044 -0.00055 2.06025 A8 1.85008 0.00001 0.00002 0.00006 0.00009 1.85017 A9 1.94516 -0.00001 -0.00003 -0.00001 -0.00004 1.94512 A10 1.95252 0.00000 0.00004 -0.00005 -0.00002 1.95250 A11 1.91118 0.00001 0.00004 0.00004 0.00007 1.91125 A12 1.90019 -0.00001 -0.00006 0.00002 -0.00004 1.90015 A13 1.90346 -0.00001 0.00000 -0.00006 -0.00006 1.90340 A14 2.11037 -0.00001 -0.00003 -0.00004 -0.00007 2.11031 A15 2.07723 0.00001 0.00003 0.00004 0.00007 2.07730 A16 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A17 2.08051 0.00001 0.00002 0.00000 0.00002 2.08053 A18 2.10128 0.00000 -0.00001 0.00004 0.00003 2.10131 A19 2.10139 -0.00001 -0.00001 -0.00004 -0.00005 2.10135 A20 2.10400 0.00000 -0.00001 0.00006 0.00005 2.10405 A21 2.09581 0.00000 0.00000 0.00002 0.00002 2.09583 A22 2.08337 -0.00001 0.00000 -0.00007 -0.00007 2.08330 A23 2.09449 -0.00004 -0.00003 -0.00009 -0.00012 2.09437 A24 2.06769 0.00001 0.00002 0.00001 0.00002 2.06771 A25 2.12101 0.00003 0.00001 0.00008 0.00009 2.12111 D1 -3.11111 -0.00041 -0.00030 0.00053 0.00023 -3.11089 D2 -0.01230 0.00034 0.00038 -0.00031 0.00007 -0.01223 D3 0.03099 -0.00043 -0.00032 0.00096 0.00064 0.03163 D4 3.12981 0.00031 0.00037 0.00012 0.00048 3.13029 D5 0.00820 -0.00014 -0.00011 0.00020 0.00009 0.00829 D6 -3.13763 -0.00009 -0.00010 0.00005 -0.00005 -3.13768 D7 -3.13390 -0.00011 -0.00010 -0.00022 -0.00032 -3.13422 D8 0.00345 -0.00006 -0.00008 -0.00037 -0.00046 0.00300 D9 -0.31416 0.00234 0.00000 0.00000 0.00000 -0.31416 D10 2.86863 0.00162 -0.00066 0.00081 0.00015 2.86879 D11 0.00818 -0.00034 -0.00043 0.00028 -0.00015 0.00803 D12 -3.13439 -0.00028 -0.00035 0.00032 -0.00003 -3.13443 D13 3.11055 0.00034 0.00020 -0.00050 -0.00031 3.11025 D14 -0.03201 0.00040 0.00027 -0.00047 -0.00019 -0.03221 D15 -2.98871 0.00001 0.00149 -0.00013 0.00136 -2.98735 D16 -0.91061 0.00002 0.00153 -0.00005 0.00148 -0.90913 D17 1.22562 0.00000 0.00153 -0.00017 0.00136 1.22698 D18 0.00012 -0.00007 -0.00011 -0.00006 -0.00017 -0.00005 D19 3.14104 0.00002 0.00002 -0.00008 -0.00006 3.14098 D20 -3.13718 -0.00012 -0.00013 0.00009 -0.00003 -3.13722 D21 0.00373 -0.00002 0.00000 0.00008 0.00008 0.00381 D22 -0.00437 0.00007 0.00007 0.00003 0.00010 -0.00426 D23 3.14095 0.00011 0.00016 -0.00015 0.00001 3.14096 D24 3.13791 -0.00002 -0.00006 0.00005 -0.00001 3.13789 D25 0.00004 0.00002 0.00002 -0.00013 -0.00011 -0.00007 D26 0.00022 0.00013 0.00020 -0.00014 0.00006 0.00028 D27 -3.14037 0.00007 0.00012 -0.00018 -0.00006 -3.14043 D28 3.13811 0.00010 0.00011 0.00004 0.00015 3.13826 D29 -0.00247 0.00004 0.00004 0.00000 0.00003 -0.00244 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.003450 0.001800 NO RMS Displacement 0.000796 0.001200 YES Predicted change in Energy=-1.561830D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.141131 -0.745764 0.328225 2 6 0 0.102917 0.371332 1.135625 3 8 0 1.320845 0.681537 1.675674 4 6 0 2.301075 -0.342085 1.742676 5 6 0 -1.419751 -0.945867 -0.201516 6 6 0 -2.450065 -0.043968 0.055351 7 6 0 -2.194238 1.075018 0.855316 8 6 0 -0.929202 1.284981 1.393491 9 1 0 -0.713438 2.147098 2.017098 10 1 0 -2.987494 1.788133 1.064395 11 1 0 -3.439890 -0.207290 -0.360860 12 1 0 -1.601919 -1.817860 -0.824576 13 1 0 0.647782 -1.457023 0.109699 14 1 0 3.119665 0.063585 2.340700 15 1 0 1.906133 -1.245052 2.226442 16 1 0 2.684956 -0.606776 0.748042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399770 0.000000 3 O 2.447485 1.367929 0.000000 4 C 2.850965 2.389430 1.418853 0.000000 5 C 1.398404 2.416914 3.699075 4.241342 0.000000 6 C 2.428611 2.803067 4.167921 5.050671 1.393180 7 C 2.794337 2.418815 3.630926 4.796189 2.408464 8 C 2.424824 1.402326 2.346590 3.633726 2.785923 9 H 3.398304 2.144009 2.530365 3.919009 3.871376 10 H 3.881284 3.400447 4.489989 5.741678 3.396337 11 H 3.412712 3.889184 5.253769 6.115695 2.156814 12 H 2.147613 3.397266 4.587024 4.899190 1.087088 13 H 1.084448 2.166168 2.734727 2.577417 2.152400 14 H 3.916362 3.263079 2.014914 1.091920 5.299826 15 H 2.836160 2.655968 2.087499 1.097888 4.128679 16 H 2.860478 2.788161 2.093096 1.098509 4.226732 6 7 8 9 10 6 C 0.000000 7 C 1.399114 0.000000 8 C 2.422756 1.390695 0.000000 9 H 3.415419 2.166070 1.085672 0.000000 10 H 2.159535 1.086969 2.144302 2.491551 0.000000 11 H 1.086121 2.162186 3.407077 4.316406 2.493537 12 H 2.154139 3.397296 3.872982 4.958366 4.300141 13 H 3.405339 3.878692 3.413735 4.298927 4.965653 14 H 6.021319 5.609539 4.333860 4.374749 6.473053 15 H 5.013252 4.906705 3.890244 4.290997 5.873513 16 H 5.212007 5.162022 4.130071 4.554493 6.165416 11 12 13 14 15 11 H 0.000000 12 H 2.487389 0.000000 13 H 4.300270 2.462566 0.000000 14 H 7.099265 5.987668 3.660576 0.000000 15 H 6.029182 4.684362 2.471635 1.788365 0.000000 16 H 6.237227 4.724103 2.297929 1.781829 1.788750 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0245319 1.5574810 1.2025620 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1128289710 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.81D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000058 0.000098 0.000138 Rot= 1.000000 0.000032 -0.000014 -0.000011 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.770665345 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000398749 -0.000969572 0.001453868 2 6 0.000907547 0.001750562 -0.003037732 3 8 -0.001055538 -0.001212214 0.003075973 4 6 0.000557353 0.000425954 -0.001497382 5 6 -0.000001048 0.000004641 -0.000002571 6 6 0.000002700 0.000004456 0.000002034 7 6 -0.000003515 -0.000000133 0.000002818 8 6 -0.000003200 -0.000007668 0.000007312 9 1 0.000004862 -0.000003449 0.000008063 10 1 0.000002042 0.000000795 0.000009334 11 1 -0.000001809 0.000007002 0.000003001 12 1 -0.000002399 0.000006408 -0.000004324 13 1 -0.000009536 -0.000000085 -0.000004538 14 1 0.000000240 -0.000005078 -0.000003140 15 1 0.000001829 -0.000003637 -0.000005494 16 1 -0.000000780 0.000002017 -0.000007224 ------------------------------------------------------------------- Cartesian Forces: Max 0.003075973 RMS 0.000805049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002321657 RMS 0.000360833 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 96 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.49D-07 DEPred=-1.56D-07 R= 9.52D-01 Trust test= 9.52D-01 RLast= 2.83D-03 DXMaxT set to 3.65D-01 ITU= 0 1 0 Eigenvalues --- 0.00723 0.01775 0.01815 0.02041 0.02176 Eigenvalues --- 0.02259 0.02431 0.02694 0.02773 0.02912 Eigenvalues --- 0.09671 0.09830 0.11608 0.12690 0.12832 Eigenvalues --- 0.13762 0.15637 0.15808 0.18390 0.19397 Eigenvalues --- 0.20080 0.21314 0.21941 0.23688 0.28396 Eigenvalues --- 0.32144 0.33315 0.33508 0.34496 0.35158 Eigenvalues --- 0.35180 0.35268 0.35374 0.35977 0.37445 Eigenvalues --- 0.40010 0.42387 0.46063 0.48195 0.48602 Eigenvalues --- 0.507671000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.89766038D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95117 0.04883 Iteration 1 RMS(Cart)= 0.00006250 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64518 0.00000 0.00000 0.00002 0.00001 2.64520 R2 2.64260 0.00000 0.00000 0.00000 0.00000 2.64260 R3 2.04931 0.00000 0.00000 -0.00001 -0.00001 2.04930 R4 2.58501 0.00000 0.00000 0.00000 0.00000 2.58501 R5 2.65001 -0.00001 0.00001 -0.00001 0.00000 2.65001 R6 2.68124 0.00000 -0.00001 0.00000 -0.00001 2.68124 R7 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R8 2.07471 0.00000 0.00000 -0.00001 -0.00001 2.07470 R9 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 R10 2.63273 0.00000 0.00000 0.00000 0.00000 2.63273 R11 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R12 2.64394 0.00000 0.00000 -0.00001 -0.00001 2.64394 R13 2.05247 0.00000 0.00000 0.00000 0.00000 2.05247 R14 2.62803 0.00000 -0.00001 0.00001 0.00000 2.62803 R15 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R16 2.05162 0.00000 0.00000 0.00000 0.00000 2.05163 A1 2.08532 -0.00001 0.00000 0.00000 0.00000 2.08531 A2 2.10926 0.00001 0.00001 0.00003 0.00004 2.10930 A3 2.08861 0.00000 -0.00001 -0.00003 -0.00004 2.08857 A4 2.16993 0.00001 0.00002 0.00000 0.00002 2.16995 A5 2.09174 0.00002 -0.00001 -0.00001 -0.00001 2.09173 A6 2.02079 0.00000 -0.00002 0.00001 -0.00001 2.02078 A7 2.06025 0.00002 0.00003 0.00002 0.00005 2.06030 A8 1.85017 0.00000 0.00000 -0.00001 -0.00002 1.85016 A9 1.94512 0.00000 0.00000 0.00001 0.00001 1.94513 A10 1.95250 0.00000 0.00000 -0.00002 -0.00002 1.95248 A11 1.91125 0.00000 0.00000 0.00001 0.00001 1.91126 A12 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A13 1.90340 0.00000 0.00000 0.00002 0.00002 1.90342 A14 2.11031 0.00000 0.00000 0.00000 0.00001 2.11031 A15 2.07730 0.00000 0.00000 0.00000 -0.00001 2.07729 A16 2.09558 0.00000 0.00000 0.00000 0.00000 2.09557 A17 2.08053 0.00001 0.00000 0.00000 0.00000 2.08053 A18 2.10131 0.00000 0.00000 0.00001 0.00001 2.10131 A19 2.10135 0.00000 0.00000 -0.00001 -0.00001 2.10134 A20 2.10405 0.00000 0.00000 0.00000 -0.00001 2.10404 A21 2.09583 0.00000 0.00000 0.00001 0.00001 2.09584 A22 2.08330 0.00000 0.00000 -0.00001 0.00000 2.08329 A23 2.09437 -0.00001 0.00001 0.00001 0.00002 2.09438 A24 2.06771 0.00000 0.00000 -0.00003 -0.00003 2.06768 A25 2.12111 0.00001 0.00000 0.00002 0.00001 2.12112 D1 -3.11089 -0.00041 -0.00001 -0.00001 -0.00002 -3.11091 D2 -0.01223 0.00034 0.00000 0.00009 0.00009 -0.01214 D3 0.03163 -0.00045 -0.00003 0.00008 0.00005 0.03168 D4 3.13029 0.00030 -0.00002 0.00019 0.00016 3.13045 D5 0.00829 -0.00014 0.00000 -0.00002 -0.00003 0.00826 D6 -3.13768 -0.00009 0.00000 0.00000 0.00000 -3.13768 D7 -3.13422 -0.00010 0.00002 -0.00012 -0.00010 -3.13432 D8 0.00300 -0.00005 0.00002 -0.00010 -0.00008 0.00292 D9 -0.31416 0.00232 0.00000 0.00000 0.00000 -0.31416 D10 2.86879 0.00160 -0.00001 -0.00010 -0.00010 2.86868 D11 0.00803 -0.00034 0.00001 -0.00009 -0.00009 0.00794 D12 -3.13443 -0.00028 0.00000 -0.00006 -0.00006 -3.13448 D13 3.11025 0.00035 0.00001 0.00000 0.00001 3.11026 D14 -0.03221 0.00040 0.00001 0.00004 0.00004 -0.03216 D15 -2.98735 0.00000 -0.00007 0.00003 -0.00004 -2.98739 D16 -0.90913 0.00000 -0.00007 0.00004 -0.00003 -0.90917 D17 1.22698 0.00000 -0.00007 0.00005 -0.00001 1.22696 D18 -0.00005 -0.00007 0.00001 -0.00004 -0.00003 -0.00008 D19 3.14098 0.00002 0.00000 0.00001 0.00001 3.14099 D20 -3.13722 -0.00012 0.00000 -0.00006 -0.00006 -3.13727 D21 0.00381 -0.00003 0.00000 -0.00002 -0.00002 0.00379 D22 -0.00426 0.00007 0.00000 0.00003 0.00003 -0.00424 D23 3.14096 0.00011 0.00000 0.00005 0.00005 3.14101 D24 3.13789 -0.00002 0.00000 -0.00001 -0.00001 3.13788 D25 -0.00007 0.00002 0.00001 0.00000 0.00001 -0.00006 D26 0.00028 0.00013 0.00000 0.00003 0.00003 0.00030 D27 -3.14043 0.00008 0.00000 -0.00001 0.00000 -3.14043 D28 3.13826 0.00009 -0.00001 0.00002 0.00001 3.13827 D29 -0.00244 0.00004 0.00000 -0.00002 -0.00002 -0.00246 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000182 0.001800 YES RMS Displacement 0.000063 0.001200 YES Predicted change in Energy=-4.267050D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3998 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3984 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0844 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3679 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4023 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4189 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0919 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0979 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0985 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0871 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3991 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0861 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3907 -DE/DX = 0.0 ! ! R15 R(7,10) 1.087 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0857 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.4798 -DE/DX = 0.0 ! ! A2 A(2,1,13) 120.8518 -DE/DX = 0.0 ! ! A3 A(5,1,13) 119.6683 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.3277 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8478 -DE/DX = 0.0 ! ! A6 A(3,2,8) 115.7825 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.0438 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.0071 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.4471 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.8701 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.5066 -DE/DX = 0.0 ! ! A12 A(14,4,16) 108.8706 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.0565 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.9116 -DE/DX = 0.0 ! ! A15 A(1,5,12) 119.0203 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0676 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.2057 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.396 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.3983 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.5533 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0822 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.3642 -DE/DX = 0.0 ! ! A23 A(2,8,7) 119.9985 -DE/DX = 0.0 ! ! A24 A(2,8,9) 118.4712 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.5304 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -178.2406 -DE/DX = -0.0004 ! ! D2 D(5,1,2,8) -0.7005 -DE/DX = 0.0003 ! ! D3 D(13,1,2,3) 1.8123 -DE/DX = -0.0004 ! ! D4 D(13,1,2,8) 179.3524 -DE/DX = 0.0003 ! ! D5 D(2,1,5,6) 0.4749 -DE/DX = -0.0001 ! ! D6 D(2,1,5,12) -179.7761 -DE/DX = -0.0001 ! ! D7 D(13,1,5,6) -179.5774 -DE/DX = -0.0001 ! ! D8 D(13,1,5,12) 0.1716 -DE/DX = -0.0001 ! ! D9 D(1,2,3,4) -18.0 -DE/DX = 0.0023 ! ! D10 D(8,2,3,4) 164.3694 -DE/DX = 0.0016 ! ! D11 D(1,2,8,7) 0.4601 -DE/DX = -0.0003 ! ! D12 D(1,2,8,9) -179.5894 -DE/DX = -0.0003 ! ! D13 D(3,2,8,7) 178.2041 -DE/DX = 0.0004 ! ! D14 D(3,2,8,9) -1.8453 -DE/DX = 0.0004 ! ! D15 D(2,3,4,14) -171.1627 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -52.0895 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 70.3005 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) -0.0029 -DE/DX = -0.0001 ! ! D19 D(1,5,6,11) 179.9648 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) -179.7492 -DE/DX = -0.0001 ! ! D21 D(12,5,6,11) 0.2184 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.2443 -DE/DX = 0.0001 ! ! D23 D(5,6,7,10) 179.9637 -DE/DX = 0.0001 ! ! D24 D(11,6,7,8) 179.788 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.004 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) 0.0158 -DE/DX = 0.0001 ! ! D27 D(6,7,8,9) -179.9332 -DE/DX = 0.0001 ! ! D28 D(10,7,8,2) 179.8093 -DE/DX = 0.0001 ! ! D29 D(10,7,8,9) -0.1397 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01415372 RMS(Int)= 0.00480270 Iteration 2 RMS(Cart)= 0.00023168 RMS(Int)= 0.00480023 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00480023 Iteration 1 RMS(Cart)= 0.00577153 RMS(Int)= 0.00196141 Iteration 2 RMS(Cart)= 0.00235695 RMS(Int)= 0.00218552 Iteration 3 RMS(Cart)= 0.00096282 RMS(Int)= 0.00238567 Iteration 4 RMS(Cart)= 0.00039337 RMS(Int)= 0.00248085 Iteration 5 RMS(Cart)= 0.00016072 RMS(Int)= 0.00252167 Iteration 6 RMS(Cart)= 0.00006567 RMS(Int)= 0.00253865 Iteration 7 RMS(Cart)= 0.00002683 RMS(Int)= 0.00254564 Iteration 8 RMS(Cart)= 0.00001096 RMS(Int)= 0.00254850 Iteration 9 RMS(Cart)= 0.00000448 RMS(Int)= 0.00254967 Iteration 10 RMS(Cart)= 0.00000183 RMS(Int)= 0.00255015 Iteration 11 RMS(Cart)= 0.00000075 RMS(Int)= 0.00255034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.144636 -0.752861 0.348031 2 6 0 0.099069 0.370937 1.146092 3 8 0 1.310907 0.672409 1.704500 4 6 0 2.303690 -0.340968 1.731243 5 6 0 -1.419655 -0.950038 -0.191399 6 6 0 -2.447501 -0.041080 0.050383 7 6 0 -2.193493 1.080986 0.846706 8 6 0 -0.932059 1.288284 1.394300 9 1 0 -0.718094 2.151647 2.016805 10 1 0 -2.985627 1.798059 1.046303 11 1 0 -3.434682 -0.202532 -0.372784 12 1 0 -1.601282 -1.826005 -0.809021 13 1 0 0.641807 -1.470963 0.143409 14 1 0 3.114779 0.048486 2.349953 15 1 0 1.918292 -1.269037 2.173601 16 1 0 2.694727 -0.557325 0.727659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399719 0.000000 3 O 2.447448 1.367939 0.000000 4 C 2.842047 2.389470 1.418896 0.000000 5 C 1.398405 2.416687 3.699018 4.234480 0.000000 6 C 2.428665 2.802740 4.167829 5.048668 1.393245 7 C 2.794546 2.418603 3.630918 4.798857 2.408640 8 C 2.425075 1.402269 2.346577 3.638416 2.786086 9 H 3.398503 2.144021 2.530321 3.927577 3.871537 10 H 3.881495 3.400291 4.490046 5.746430 3.396500 11 H 3.412747 3.888862 5.253689 6.113511 2.156850 12 H 2.147609 3.397088 4.587014 4.889487 1.087089 13 H 1.084450 2.166225 2.734729 2.561242 2.152460 14 H 3.908149 3.263091 2.014905 1.091944 5.293072 15 H 2.802644 2.656099 2.087626 1.097963 4.103276 16 H 2.871294 2.788225 2.093184 1.098591 4.234032 6 7 8 9 10 6 C 0.000000 7 C 1.399172 0.000000 8 C 2.422785 1.390701 0.000000 9 H 3.415511 2.166160 1.085674 0.000000 10 H 2.159599 1.086972 2.144321 2.491707 0.000000 11 H 1.086123 2.162204 3.407087 4.316497 2.493556 12 H 2.154209 3.397461 3.873148 4.958530 4.300288 13 H 3.405443 3.878917 3.413975 4.299098 4.965883 14 H 6.019552 5.612804 4.339041 4.384654 6.478847 15 H 5.007603 4.918337 3.907903 4.321596 5.892902 16 H 5.212266 5.156834 4.123622 4.543982 6.157580 11 12 13 14 15 11 H 0.000000 12 H 2.487433 0.000000 13 H 4.300365 2.462646 0.000000 14 H 7.097306 5.977798 3.645978 0.000000 15 H 6.022943 4.646897 2.406630 1.788449 0.000000 16 H 6.237508 4.735676 2.321759 1.781934 1.788892 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0253556 1.5592032 1.2022537 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1534317575 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.81D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000104 -0.003107 0.010396 Rot= 0.999999 0.000225 0.000897 0.000433 Ang= 0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.770871660 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000243022 -0.000625512 0.000829050 2 6 0.000972326 0.000647913 -0.001486258 3 8 -0.000955317 -0.001119221 0.002242551 4 6 0.000488453 0.000583969 -0.001107606 5 6 -0.000164723 0.000128434 -0.000026416 6 6 0.000015332 -0.000149559 0.000009880 7 6 0.000124138 -0.000014884 0.000072359 8 6 -0.000010631 0.000336274 -0.000395243 9 1 0.000005828 0.000019036 -0.000025399 10 1 0.000011058 -0.000002715 0.000015648 11 1 0.000010206 0.000022433 -0.000023697 12 1 -0.000005724 0.000008788 0.000002641 13 1 -0.000104010 0.000104853 -0.000147999 14 1 -0.000056620 0.000000916 0.000008206 15 1 0.000159851 0.000081911 0.000125048 16 1 -0.000247147 -0.000022638 -0.000092765 ------------------------------------------------------------------- Cartesian Forces: Max 0.002242551 RMS 0.000544626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001549485 RMS 0.000278898 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 97 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00723 0.01775 0.01815 0.02041 0.02176 Eigenvalues --- 0.02259 0.02431 0.02695 0.02773 0.02912 Eigenvalues --- 0.09671 0.09830 0.11607 0.12688 0.12832 Eigenvalues --- 0.13762 0.15637 0.15808 0.18389 0.19399 Eigenvalues --- 0.20076 0.21312 0.21941 0.23690 0.28397 Eigenvalues --- 0.32141 0.33314 0.33508 0.34496 0.35158 Eigenvalues --- 0.35180 0.35268 0.35374 0.35976 0.37445 Eigenvalues --- 0.40008 0.42388 0.46062 0.48195 0.48603 Eigenvalues --- 0.507681000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.81416346D-05 EMin= 7.23166653D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01254552 RMS(Int)= 0.00016270 Iteration 2 RMS(Cart)= 0.00017615 RMS(Int)= 0.00000539 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000539 Iteration 1 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64509 0.00014 0.00000 -0.00005 -0.00005 2.64504 R2 2.64260 0.00010 0.00000 0.00040 0.00040 2.64300 R3 2.04931 -0.00012 0.00000 -0.00023 -0.00023 2.04909 R4 2.58503 -0.00016 0.00000 -0.00065 -0.00065 2.58438 R5 2.64990 0.00011 0.00000 0.00068 0.00068 2.65059 R6 2.68133 -0.00025 0.00000 -0.00094 -0.00094 2.68038 R7 2.06347 -0.00003 0.00000 -0.00021 -0.00021 2.06327 R8 2.07485 -0.00008 0.00000 0.00012 0.00012 2.07497 R9 2.07604 0.00000 0.00000 -0.00022 -0.00022 2.07581 R10 2.63285 -0.00015 0.00000 -0.00050 -0.00050 2.63235 R11 2.05430 -0.00001 0.00000 0.00000 0.00000 2.05430 R12 2.64405 0.00000 0.00000 0.00020 0.00020 2.64425 R13 2.05248 0.00000 0.00000 -0.00003 -0.00003 2.05245 R14 2.62804 -0.00011 0.00000 -0.00051 -0.00051 2.62753 R15 2.05408 -0.00001 0.00000 0.00001 0.00001 2.05409 R16 2.05163 0.00000 0.00000 -0.00001 -0.00001 2.05161 A1 2.08506 0.00000 0.00000 0.00002 0.00002 2.08508 A2 2.10943 0.00009 0.00000 0.00073 0.00073 2.11016 A3 2.08870 -0.00009 0.00000 -0.00075 -0.00075 2.08795 A4 2.16993 0.00047 0.00000 0.00209 0.00207 2.17200 A5 2.09223 -0.00013 0.00000 -0.00060 -0.00062 2.09161 A6 2.02082 -0.00034 0.00000 -0.00172 -0.00174 2.01909 A7 2.06024 0.00046 0.00000 0.00119 0.00119 2.06143 A8 1.85009 -0.00004 0.00000 -0.00038 -0.00038 1.84970 A9 1.94516 0.00015 0.00000 0.00054 0.00054 1.94570 A10 1.95248 -0.00024 0.00000 -0.00043 -0.00043 1.95206 A11 1.91126 -0.00011 0.00000 -0.00087 -0.00087 1.91039 A12 1.90018 0.00019 0.00000 0.00119 0.00119 1.90137 A13 1.90342 0.00004 0.00000 -0.00005 -0.00005 1.90337 A14 2.11030 0.00005 0.00000 0.00041 0.00041 2.11071 A15 2.07729 -0.00002 0.00000 -0.00039 -0.00039 2.07689 A16 2.09559 -0.00003 0.00000 -0.00002 -0.00002 2.09557 A17 2.08063 -0.00003 0.00000 -0.00035 -0.00035 2.08028 A18 2.10127 0.00001 0.00000 0.00013 0.00013 2.10140 A19 2.10129 0.00002 0.00000 0.00022 0.00022 2.10151 A20 2.10401 0.00006 0.00000 0.00012 0.00011 2.10413 A21 2.09584 -0.00002 0.00000 -0.00007 -0.00007 2.09577 A22 2.08332 -0.00004 0.00000 -0.00004 -0.00004 2.08328 A23 2.09413 0.00005 0.00000 0.00040 0.00040 2.09453 A24 2.06781 -0.00002 0.00000 -0.00014 -0.00014 2.06767 A25 2.12125 -0.00003 0.00000 -0.00026 -0.00026 2.12098 D1 -3.12197 -0.00014 0.00000 0.00541 0.00542 -3.11655 D2 -0.00304 0.00006 0.00000 -0.00716 -0.00716 -0.01020 D3 0.01958 -0.00020 0.00000 0.00526 0.00527 0.02486 D4 3.13851 0.00000 0.00000 -0.00730 -0.00730 3.13121 D5 0.00454 -0.00005 0.00000 0.00211 0.00211 0.00665 D6 -3.14010 -0.00003 0.00000 0.00163 0.00163 -3.13847 D7 -3.13702 0.00002 0.00000 0.00225 0.00226 -3.13476 D8 0.00153 0.00003 0.00000 0.00177 0.00177 0.00330 D9 -0.25133 0.00155 0.00000 0.00000 0.00000 -0.25133 D10 2.91209 0.00136 0.00000 0.01209 0.01209 2.92418 D11 -0.00107 -0.00004 0.00000 0.00799 0.00798 0.00691 D12 3.14106 -0.00005 0.00000 0.00651 0.00651 -3.13562 D13 3.11973 0.00015 0.00000 -0.00349 -0.00348 3.11626 D14 -0.02132 0.00014 0.00000 -0.00496 -0.00495 -0.02627 D15 -2.98739 -0.00019 0.00000 -0.03128 -0.03128 -3.01866 D16 -0.90919 -0.00025 0.00000 -0.03226 -0.03226 -0.94145 D17 1.22697 -0.00026 0.00000 -0.03224 -0.03224 1.19473 D18 -0.00186 0.00002 0.00000 0.00214 0.00214 0.00028 D19 -3.14155 0.00000 0.00000 -0.00043 -0.00043 3.14121 D20 -3.14038 0.00000 0.00000 0.00263 0.00263 -3.13775 D21 0.00313 -0.00001 0.00000 0.00006 0.00006 0.00319 D22 -0.00232 0.00000 0.00000 -0.00134 -0.00134 -0.00366 D23 -3.13923 0.00001 0.00000 -0.00306 -0.00306 3.14089 D24 3.13736 0.00002 0.00000 0.00123 0.00123 3.13859 D25 0.00045 0.00002 0.00000 -0.00050 -0.00049 -0.00004 D26 0.00379 0.00001 0.00000 -0.00372 -0.00372 0.00007 D27 -3.13836 0.00001 0.00000 -0.00220 -0.00219 -3.14056 D28 3.14072 0.00001 0.00000 -0.00200 -0.00200 3.13872 D29 -0.00142 0.00001 0.00000 -0.00048 -0.00048 -0.00191 Item Value Threshold Converged? Maximum Force 0.000470 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.049906 0.001800 NO RMS Displacement 0.012546 0.001200 NO Predicted change in Energy=-1.914689D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.145910 -0.754646 0.348668 2 6 0 0.096341 0.364336 1.153864 3 8 0 1.307020 0.667484 1.713036 4 6 0 2.304925 -0.340298 1.733365 5 6 0 -1.419885 -0.948146 -0.195087 6 6 0 -2.447422 -0.039347 0.047088 7 6 0 -2.193556 1.080741 0.846422 8 6 0 -0.933428 1.284989 1.397473 9 1 0 -0.719451 2.147892 2.020596 10 1 0 -2.984653 1.799462 1.044226 11 1 0 -3.433425 -0.197953 -0.379849 12 1 0 -1.600380 -1.821343 -0.816950 13 1 0 0.640163 -1.472162 0.141228 14 1 0 3.127565 0.063195 2.327132 15 1 0 1.935190 -1.262905 2.200010 16 1 0 2.673149 -0.571299 0.724558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399695 0.000000 3 O 2.448461 1.367595 0.000000 4 C 2.845288 2.389597 1.418398 0.000000 5 C 1.398615 2.416862 3.699622 4.238233 0.000000 6 C 2.428901 2.803328 4.167833 5.051624 1.392981 7 C 2.794505 2.418964 3.629853 4.800245 2.408255 8 C 2.424930 1.402631 2.345315 3.638861 2.785638 9 H 3.398385 2.144252 2.528396 3.926887 3.871087 10 H 3.881460 3.400608 4.488556 5.747445 3.396137 11 H 3.412975 3.889434 5.253662 6.116747 2.156680 12 H 2.147555 3.397082 4.587817 4.893773 1.087090 13 H 1.084330 2.166540 2.737401 2.566603 2.152091 14 H 3.911371 3.264286 2.014116 1.091835 5.297519 15 H 2.831391 2.669026 2.087617 1.098028 4.134259 16 H 2.849913 2.774825 2.092362 1.098473 4.211970 6 7 8 9 10 6 C 0.000000 7 C 1.399279 0.000000 8 C 2.422722 1.390430 0.000000 9 H 3.415353 2.165752 1.085666 0.000000 10 H 2.159657 1.086978 2.144059 2.491153 0.000000 11 H 1.086109 2.162423 3.407047 4.316339 2.493802 12 H 2.153962 3.397169 3.872698 4.958078 4.300049 13 H 3.405143 3.878734 3.414121 4.299461 4.965704 14 H 6.024085 5.616247 4.341510 4.386280 6.482259 15 H 5.033831 4.936742 3.919796 4.325834 5.909212 16 H 5.192512 5.140905 4.111693 4.536898 6.142753 11 12 13 14 15 11 H 0.000000 12 H 2.487269 0.000000 13 H 4.299912 2.461720 0.000000 14 H 7.102291 5.982492 3.650023 0.000000 15 H 6.050771 4.681257 2.441202 1.787865 0.000000 16 H 6.216860 4.711890 2.298883 1.782505 1.788816 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0291116 1.5582121 1.2016234 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1374408663 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.81D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000429 0.000858 0.003213 Rot= 0.999999 -0.000924 0.000582 -0.000036 Ang= -0.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.770889354 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000322921 -0.000793749 0.001154174 2 6 0.000767577 0.001552600 -0.002433952 3 8 -0.000867745 -0.001101505 0.002430231 4 6 0.000457542 0.000374989 -0.001154354 5 6 -0.000002285 0.000000756 -0.000006744 6 6 0.000018237 0.000005829 -0.000002873 7 6 -0.000035515 -0.000013340 -0.000014674 8 6 -0.000009981 -0.000041459 0.000021273 9 1 0.000022585 -0.000003201 0.000010596 10 1 0.000009888 0.000001859 0.000011083 11 1 -0.000007000 0.000011615 0.000007294 12 1 -0.000003024 0.000006605 -0.000003197 13 1 -0.000031459 -0.000023196 0.000025235 14 1 0.000007119 -0.000005658 0.000000021 15 1 -0.000005240 0.000003434 -0.000023610 16 1 0.000002222 0.000024421 -0.000020502 ------------------------------------------------------------------- Cartesian Forces: Max 0.002433952 RMS 0.000654384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001915226 RMS 0.000297977 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 97 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.77D-05 DEPred=-1.91D-05 R= 9.24D-01 TightC=F SS= 1.41D+00 RLast= 5.99D-02 DXNew= 6.1328D-01 1.7972D-01 Trust test= 9.24D-01 RLast= 5.99D-02 DXMaxT set to 3.65D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00767 0.01777 0.01832 0.02040 0.02171 Eigenvalues --- 0.02281 0.02422 0.02706 0.02773 0.02909 Eigenvalues --- 0.09672 0.09841 0.11608 0.12689 0.12813 Eigenvalues --- 0.13762 0.15638 0.15810 0.18336 0.19396 Eigenvalues --- 0.20078 0.21326 0.21933 0.23678 0.28482 Eigenvalues --- 0.32134 0.33300 0.33509 0.34496 0.35158 Eigenvalues --- 0.35180 0.35268 0.35374 0.35957 0.37451 Eigenvalues --- 0.40001 0.42384 0.46062 0.48190 0.48600 Eigenvalues --- 0.507261000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.32349226D-07 EMin= 7.67067811D-03 Quartic linear search produced a step of -0.06702. Iteration 1 RMS(Cart)= 0.00099963 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64504 0.00004 0.00000 0.00012 0.00013 2.64517 R2 2.64300 0.00000 -0.00003 0.00001 -0.00002 2.64298 R3 2.04909 -0.00001 0.00002 -0.00005 -0.00003 2.04905 R4 2.58438 0.00000 0.00004 -0.00009 -0.00005 2.58433 R5 2.65059 -0.00003 -0.00005 -0.00003 -0.00008 2.65051 R6 2.68038 0.00001 0.00006 -0.00001 0.00005 2.68043 R7 2.06327 0.00001 0.00001 0.00000 0.00002 2.06329 R8 2.07497 -0.00001 -0.00001 -0.00006 -0.00007 2.07490 R9 2.07581 0.00001 0.00001 0.00004 0.00005 2.07587 R10 2.63235 0.00000 0.00003 -0.00003 0.00001 2.63236 R11 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R12 2.64425 -0.00001 -0.00001 -0.00002 -0.00004 2.64422 R13 2.05245 0.00000 0.00000 0.00000 0.00001 2.05245 R14 2.62753 0.00002 0.00003 0.00002 0.00006 2.62759 R15 2.05409 -0.00001 0.00000 -0.00002 -0.00002 2.05407 R16 2.05161 0.00001 0.00000 0.00002 0.00002 2.05163 A1 2.08508 -0.00001 0.00000 0.00002 0.00001 2.08509 A2 2.11016 0.00002 -0.00005 0.00013 0.00008 2.11024 A3 2.08795 -0.00001 0.00005 -0.00015 -0.00010 2.08785 A4 2.17200 -0.00003 -0.00014 -0.00002 -0.00016 2.17184 A5 2.09161 0.00001 0.00004 -0.00008 -0.00003 2.09157 A6 2.01909 0.00004 0.00012 0.00008 0.00020 2.01928 A7 2.06143 0.00001 -0.00008 0.00017 0.00009 2.06152 A8 1.84970 0.00001 0.00003 0.00003 0.00006 1.84976 A9 1.94570 0.00000 -0.00004 0.00008 0.00004 1.94574 A10 1.95206 -0.00004 0.00003 -0.00033 -0.00030 1.95176 A11 1.91039 0.00001 0.00006 0.00005 0.00011 1.91050 A12 1.90137 0.00000 -0.00008 0.00008 0.00000 1.90136 A13 1.90337 0.00002 0.00000 0.00009 0.00010 1.90346 A14 2.11071 0.00000 -0.00003 0.00002 -0.00001 2.11070 A15 2.07689 0.00000 0.00003 -0.00002 0.00001 2.07690 A16 2.09557 0.00000 0.00000 0.00000 0.00000 2.09558 A17 2.08028 0.00001 0.00002 -0.00001 0.00001 2.08029 A18 2.10140 0.00000 -0.00001 0.00006 0.00005 2.10145 A19 2.10151 -0.00001 -0.00001 -0.00005 -0.00006 2.10145 A20 2.10413 0.00000 -0.00001 0.00001 0.00001 2.10413 A21 2.09577 0.00001 0.00000 0.00005 0.00006 2.09583 A22 2.08328 -0.00001 0.00000 -0.00007 -0.00006 2.08321 A23 2.09453 0.00000 -0.00003 0.00004 0.00002 2.09455 A24 2.06767 -0.00002 0.00001 -0.00014 -0.00013 2.06754 A25 2.12098 0.00002 0.00002 0.00010 0.00011 2.12110 D1 -3.11655 -0.00034 -0.00036 0.00045 0.00008 -3.11647 D2 -0.01020 0.00029 0.00048 -0.00008 0.00040 -0.00980 D3 0.02486 -0.00035 -0.00035 0.00120 0.00084 0.02570 D4 3.13121 0.00027 0.00049 0.00067 0.00116 3.13237 D5 0.00665 -0.00012 -0.00014 0.00007 -0.00007 0.00658 D6 -3.13847 -0.00007 -0.00011 0.00012 0.00001 -3.13846 D7 -3.13476 -0.00010 -0.00015 -0.00067 -0.00082 -3.13558 D8 0.00330 -0.00006 -0.00012 -0.00062 -0.00074 0.00256 D9 -0.25133 0.00192 0.00000 0.00000 0.00000 -0.25133 D10 2.92418 0.00131 -0.00081 0.00051 -0.00030 2.92388 D11 0.00691 -0.00029 -0.00054 0.00011 -0.00043 0.00649 D12 -3.13562 -0.00024 -0.00044 0.00022 -0.00022 -3.13584 D13 3.11626 0.00028 0.00023 -0.00037 -0.00014 3.11612 D14 -0.02627 0.00033 0.00033 -0.00027 0.00006 -0.02621 D15 -3.01866 0.00001 0.00210 0.00041 0.00250 -3.01616 D16 -0.94145 0.00003 0.00216 0.00053 0.00269 -0.93876 D17 1.19473 0.00002 0.00216 0.00047 0.00263 1.19736 D18 0.00028 -0.00006 -0.00014 -0.00010 -0.00024 0.00004 D19 3.14121 0.00002 0.00003 -0.00001 0.00002 3.14123 D20 -3.13775 -0.00011 -0.00018 -0.00015 -0.00032 -3.13807 D21 0.00319 -0.00002 0.00000 -0.00006 -0.00006 0.00313 D22 -0.00366 0.00006 0.00009 0.00012 0.00021 -0.00345 D23 3.14089 0.00009 0.00021 0.00003 0.00024 3.14113 D24 3.13859 -0.00002 -0.00008 0.00004 -0.00005 3.13854 D25 -0.00004 0.00001 0.00003 -0.00006 -0.00002 -0.00007 D26 0.00007 0.00011 0.00025 -0.00013 0.00012 0.00019 D27 -3.14056 0.00006 0.00015 -0.00024 -0.00010 -3.14065 D28 3.13872 0.00008 0.00013 -0.00004 0.00009 3.13882 D29 -0.00191 0.00003 0.00003 -0.00015 -0.00012 -0.00202 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.004514 0.001800 NO RMS Displacement 0.001000 0.001200 YES Predicted change in Energy=-1.599759D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.145965 -0.754708 0.348852 2 6 0 0.096408 0.364573 1.153711 3 8 0 1.307204 0.667662 1.712602 4 6 0 2.305038 -0.340223 1.733122 5 6 0 -1.419946 -0.948285 -0.194838 6 6 0 -2.447422 -0.039350 0.047101 7 6 0 -2.193567 1.080778 0.846349 8 6 0 -0.933408 1.285100 1.397376 9 1 0 -0.719300 2.148064 2.020388 10 1 0 -2.984636 1.799510 1.044177 11 1 0 -3.433466 -0.197971 -0.379742 12 1 0 -1.600524 -1.821681 -0.816396 13 1 0 0.639781 -1.472776 0.142174 14 1 0 3.126755 0.062316 2.328829 15 1 0 1.934475 -1.263535 2.197622 16 1 0 2.674818 -0.569473 0.724454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399762 0.000000 3 O 2.448398 1.367570 0.000000 4 C 2.845245 2.389665 1.418424 0.000000 5 C 1.398605 2.416922 3.699589 4.238192 0.000000 6 C 2.428887 2.803357 4.167850 5.051640 1.392984 7 C 2.794492 2.418968 3.629939 4.800318 2.408248 8 C 2.424929 1.402590 2.345407 3.638946 2.785655 9 H 3.398357 2.144142 2.528446 3.926921 3.871112 10 H 3.881438 3.400569 4.488626 5.747499 3.396144 11 H 3.412985 3.889466 5.253682 6.116768 2.156716 12 H 2.147551 3.397147 4.587760 4.893687 1.087089 13 H 1.084313 2.166636 2.737365 2.566490 2.152009 14 H 3.911334 3.264240 2.014186 1.091844 5.297424 15 H 2.829326 2.668141 2.087639 1.097990 4.132237 16 H 2.851703 2.775771 2.092201 1.098501 4.213750 6 7 8 9 10 6 C 0.000000 7 C 1.399259 0.000000 8 C 2.422735 1.390460 0.000000 9 H 3.415413 2.165855 1.085676 0.000000 10 H 2.159668 1.086969 2.144039 2.491229 0.000000 11 H 1.086112 2.162371 3.407042 4.316387 2.493777 12 H 2.153966 3.397160 3.872714 4.958102 4.300061 13 H 3.405080 3.878706 3.414136 4.299449 4.965668 14 H 6.023957 5.616123 4.341397 4.386071 6.482073 15 H 5.032334 4.935836 3.919271 4.325846 5.908497 16 H 5.193956 5.141922 4.112366 4.537013 6.143592 11 12 13 14 15 11 H 0.000000 12 H 2.487324 0.000000 13 H 4.299868 2.461617 0.000000 14 H 7.102155 5.982395 3.650069 0.000000 15 H 6.049217 4.678894 2.438212 1.787912 0.000000 16 H 6.218392 4.713894 2.301387 1.782533 1.788869 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0291066 1.5581985 1.2016157 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1367022167 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.81D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000054 -0.000106 -0.000128 Rot= 1.000000 0.000053 -0.000031 0.000004 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.770889513 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000348113 -0.000778779 0.001189540 2 6 0.000780485 0.001444597 -0.002470774 3 8 -0.000877432 -0.001077659 0.002484327 4 6 0.000449876 0.000410072 -0.001211659 5 6 -0.000000668 0.000002672 -0.000002023 6 6 0.000001885 0.000006229 0.000003955 7 6 -0.000005780 0.000000509 0.000000193 8 6 0.000001635 -0.000006150 0.000006546 9 1 0.000005348 -0.000003024 0.000007189 10 1 0.000002114 0.000002277 0.000008815 11 1 -0.000002578 0.000008470 0.000002406 12 1 -0.000003140 0.000006150 -0.000003698 13 1 -0.000002133 -0.000001403 -0.000004880 14 1 0.000000343 -0.000006923 -0.000001768 15 1 0.000001259 -0.000005442 -0.000003593 16 1 -0.000003099 -0.000001596 -0.000004576 ------------------------------------------------------------------- Cartesian Forces: Max 0.002484327 RMS 0.000659638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001891925 RMS 0.000294037 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 97 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.59D-07 DEPred=-1.60D-07 R= 9.91D-01 Trust test= 9.91D-01 RLast= 4.98D-03 DXMaxT set to 3.65D-01 ITU= 0 1 0 Eigenvalues --- 0.00813 0.01775 0.01813 0.02042 0.02175 Eigenvalues --- 0.02255 0.02427 0.02676 0.02773 0.02902 Eigenvalues --- 0.09673 0.09867 0.11607 0.12689 0.12752 Eigenvalues --- 0.13739 0.15618 0.15755 0.18274 0.19395 Eigenvalues --- 0.20163 0.21305 0.21954 0.23673 0.28146 Eigenvalues --- 0.32136 0.33299 0.33512 0.34495 0.35157 Eigenvalues --- 0.35181 0.35266 0.35372 0.35973 0.37432 Eigenvalues --- 0.39985 0.42381 0.46067 0.48204 0.48541 Eigenvalues --- 0.509411000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.92469168D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98822 0.01178 Iteration 1 RMS(Cart)= 0.00008365 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64517 0.00000 0.00000 0.00001 0.00000 2.64517 R2 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R3 2.04905 0.00000 0.00000 0.00000 0.00000 2.04906 R4 2.58433 -0.00001 0.00000 0.00000 0.00000 2.58433 R5 2.65051 -0.00001 0.00000 -0.00001 -0.00001 2.65050 R6 2.68043 0.00000 0.00000 0.00001 0.00001 2.68045 R7 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R8 2.07490 0.00000 0.00000 0.00000 0.00000 2.07490 R9 2.07587 0.00000 0.00000 0.00000 0.00000 2.07586 R10 2.63236 0.00001 0.00000 0.00001 0.00001 2.63237 R11 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R12 2.64422 0.00000 0.00000 -0.00001 -0.00001 2.64421 R13 2.05245 0.00000 0.00000 0.00000 0.00000 2.05246 R14 2.62759 0.00000 0.00000 0.00001 0.00001 2.62760 R15 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R16 2.05163 0.00000 0.00000 0.00000 0.00000 2.05163 A1 2.08509 -0.00001 0.00000 -0.00001 -0.00001 2.08508 A2 2.11024 0.00001 0.00000 0.00002 0.00002 2.11026 A3 2.08785 0.00000 0.00000 -0.00001 -0.00001 2.08784 A4 2.17184 -0.00001 0.00000 -0.00002 -0.00002 2.17182 A5 2.09157 0.00002 0.00000 0.00001 0.00001 2.09158 A6 2.01928 0.00001 0.00000 0.00002 0.00002 2.01930 A7 2.06152 -0.00002 0.00000 -0.00005 -0.00005 2.06148 A8 1.84976 0.00000 0.00000 -0.00001 -0.00001 1.84975 A9 1.94574 0.00000 0.00000 0.00000 0.00000 1.94575 A10 1.95176 0.00000 0.00000 -0.00001 -0.00001 1.95175 A11 1.91050 0.00000 0.00000 -0.00001 -0.00001 1.91049 A12 1.90136 0.00000 0.00000 0.00001 0.00001 1.90138 A13 1.90346 0.00000 0.00000 0.00001 0.00001 1.90348 A14 2.11070 0.00000 0.00000 0.00000 0.00000 2.11070 A15 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A16 2.09558 0.00000 0.00000 0.00000 0.00000 2.09557 A17 2.08029 0.00001 0.00000 0.00001 0.00001 2.08030 A18 2.10145 0.00000 0.00000 0.00001 0.00001 2.10146 A19 2.10145 0.00000 0.00000 -0.00002 -0.00002 2.10143 A20 2.10413 0.00000 0.00000 -0.00001 -0.00001 2.10412 A21 2.09583 0.00000 0.00000 0.00001 0.00001 2.09585 A22 2.08321 0.00000 0.00000 0.00000 0.00000 2.08321 A23 2.09455 -0.00001 0.00000 0.00001 0.00001 2.09456 A24 2.06754 0.00000 0.00000 -0.00002 -0.00002 2.06752 A25 2.12110 0.00001 0.00000 0.00002 0.00002 2.12111 D1 -3.11647 -0.00033 0.00000 -0.00003 -0.00003 -3.11650 D2 -0.00980 0.00028 0.00000 0.00006 0.00006 -0.00974 D3 0.02570 -0.00037 -0.00001 0.00001 0.00000 0.02570 D4 3.13237 0.00024 -0.00001 0.00011 0.00009 3.13246 D5 0.00658 -0.00011 0.00000 -0.00002 -0.00001 0.00657 D6 -3.13846 -0.00007 0.00000 0.00000 0.00000 -3.13846 D7 -3.13558 -0.00008 0.00001 -0.00006 -0.00005 -3.13563 D8 0.00256 -0.00004 0.00001 -0.00004 -0.00004 0.00253 D9 -0.25133 0.00189 0.00000 0.00000 0.00000 -0.25133 D10 2.92388 0.00130 0.00000 -0.00009 -0.00009 2.92380 D11 0.00649 -0.00027 0.00001 -0.00007 -0.00007 0.00642 D12 -3.13584 -0.00023 0.00000 -0.00005 -0.00004 -3.13588 D13 3.11612 0.00029 0.00000 0.00001 0.00001 3.11613 D14 -0.02621 0.00033 0.00000 0.00004 0.00004 -0.02617 D15 -3.01616 0.00000 -0.00003 -0.00014 -0.00017 -3.01633 D16 -0.93876 0.00000 -0.00003 -0.00015 -0.00018 -0.93894 D17 1.19736 0.00000 -0.00003 -0.00014 -0.00017 1.19719 D18 0.00004 -0.00005 0.00000 -0.00002 -0.00002 0.00002 D19 3.14123 0.00002 0.00000 -0.00001 -0.00001 3.14123 D20 -3.13807 -0.00009 0.00000 -0.00004 -0.00004 -3.13810 D21 0.00313 -0.00002 0.00000 -0.00002 -0.00002 0.00311 D22 -0.00345 0.00006 0.00000 0.00002 0.00001 -0.00343 D23 3.14113 0.00009 0.00000 0.00004 0.00004 3.14117 D24 3.13854 -0.00002 0.00000 0.00000 0.00000 3.13854 D25 -0.00007 0.00002 0.00000 0.00002 0.00002 -0.00004 D26 0.00019 0.00011 0.00000 0.00003 0.00003 0.00022 D27 -3.14065 0.00006 0.00000 0.00000 0.00001 -3.14065 D28 3.13882 0.00007 0.00000 0.00001 0.00001 3.13882 D29 -0.00202 0.00003 0.00000 -0.00002 -0.00002 -0.00204 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000342 0.001800 YES RMS Displacement 0.000084 0.001200 YES Predicted change in Energy=-3.654900D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3998 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3986 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0843 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3676 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4026 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4184 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0918 -DE/DX = 0.0 ! ! R8 R(4,15) 1.098 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0985 -DE/DX = 0.0 ! ! R10 R(5,6) 1.393 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0871 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3993 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0861 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3905 -DE/DX = 0.0 ! ! R15 R(7,10) 1.087 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0857 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.4669 -DE/DX = 0.0 ! ! A2 A(2,1,13) 120.9079 -DE/DX = 0.0 ! ! A3 A(5,1,13) 119.6252 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.4375 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8383 -DE/DX = 0.0 ! ! A6 A(3,2,8) 115.6965 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.1167 -DE/DX = 0.0 ! ! A8 A(3,4,14) 105.9834 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.483 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.8276 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.4636 -DE/DX = 0.0 ! ! A12 A(14,4,16) 108.9401 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.0604 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.9342 -DE/DX = 0.0 ! ! A15 A(1,5,12) 118.9978 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0678 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.1917 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.4041 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.4042 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.558 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0824 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.3594 -DE/DX = 0.0 ! ! A23 A(2,8,7) 120.0088 -DE/DX = 0.0 ! ! A24 A(2,8,9) 118.4614 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.5298 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -178.5606 -DE/DX = -0.0003 ! ! D2 D(5,1,2,8) -0.5615 -DE/DX = 0.0003 ! ! D3 D(13,1,2,3) 1.4724 -DE/DX = -0.0004 ! ! D4 D(13,1,2,8) 179.4714 -DE/DX = 0.0002 ! ! D5 D(2,1,5,6) 0.3771 -DE/DX = -0.0001 ! ! D6 D(2,1,5,12) -179.8205 -DE/DX = -0.0001 ! ! D7 D(13,1,5,6) -179.6554 -DE/DX = -0.0001 ! ! D8 D(13,1,5,12) 0.1469 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -14.4 -DE/DX = 0.0019 ! ! D10 D(8,2,3,4) 167.5261 -DE/DX = 0.0013 ! ! D11 D(1,2,8,7) 0.3716 -DE/DX = -0.0003 ! ! D12 D(1,2,8,9) -179.6702 -DE/DX = -0.0002 ! ! D13 D(3,2,8,7) 178.5403 -DE/DX = 0.0003 ! ! D14 D(3,2,8,9) -1.5015 -DE/DX = 0.0003 ! ! D15 D(2,3,4,14) -172.8133 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -53.7867 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 68.6037 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) 0.0022 -DE/DX = -0.0001 ! ! D19 D(1,5,6,11) 179.9794 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) -179.7981 -DE/DX = -0.0001 ! ! D21 D(12,5,6,11) 0.1791 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.1976 -DE/DX = 0.0001 ! ! D23 D(5,6,7,10) 179.9734 -DE/DX = 0.0001 ! ! D24 D(11,6,7,8) 179.8252 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.0038 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) 0.0108 -DE/DX = 0.0001 ! ! D27 D(6,7,8,9) -179.9462 -DE/DX = 0.0001 ! ! D28 D(10,7,8,2) 179.8409 -DE/DX = 0.0001 ! ! D29 D(10,7,8,9) -0.116 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01408936 RMS(Int)= 0.00480256 Iteration 2 RMS(Cart)= 0.00023324 RMS(Int)= 0.00480007 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00480007 Iteration 1 RMS(Cart)= 0.00574747 RMS(Int)= 0.00196118 Iteration 2 RMS(Cart)= 0.00234723 RMS(Int)= 0.00218527 Iteration 3 RMS(Cart)= 0.00095881 RMS(Int)= 0.00238536 Iteration 4 RMS(Cart)= 0.00039170 RMS(Int)= 0.00248050 Iteration 5 RMS(Cart)= 0.00016003 RMS(Int)= 0.00252130 Iteration 6 RMS(Cart)= 0.00006538 RMS(Int)= 0.00253827 Iteration 7 RMS(Cart)= 0.00002671 RMS(Int)= 0.00254525 Iteration 8 RMS(Cart)= 0.00001091 RMS(Int)= 0.00254811 Iteration 9 RMS(Cart)= 0.00000446 RMS(Int)= 0.00254928 Iteration 10 RMS(Cart)= 0.00000182 RMS(Int)= 0.00254976 Iteration 11 RMS(Cart)= 0.00000074 RMS(Int)= 0.00254995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.150126 -0.762530 0.368131 2 6 0 0.092653 0.363117 1.163869 3 8 0 1.297174 0.656992 1.740971 4 6 0 2.307791 -0.338185 1.722202 5 6 0 -1.420504 -0.952628 -0.185138 6 6 0 -2.444916 -0.036365 0.042023 7 6 0 -2.192287 1.086554 0.837807 8 6 0 -0.935702 1.287636 1.398134 9 1 0 -0.722990 2.151641 2.020182 10 1 0 -2.981791 1.809483 1.026394 11 1 0 -3.428333 -0.192661 -0.391692 12 1 0 -1.601035 -1.829766 -0.801420 13 1 0 0.632653 -1.487609 0.175076 14 1 0 3.121928 0.048538 2.338483 15 1 0 1.947301 -1.285474 2.144631 16 1 0 2.684429 -0.518744 0.706124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399722 0.000000 3 O 2.448348 1.367582 0.000000 4 C 2.838122 2.389644 1.418477 0.000000 5 C 1.398608 2.416743 3.699533 4.232691 0.000000 6 C 2.428934 2.803101 4.167781 5.049982 1.393039 7 C 2.794661 2.418807 3.629954 4.802368 2.408387 8 C 2.425121 1.402543 2.345417 3.642603 2.785778 9 H 3.398505 2.144146 2.528438 3.933657 3.871233 10 H 3.881609 3.400453 4.488697 5.751201 3.396275 11 H 3.413022 3.889215 5.253624 6.114968 2.156754 12 H 2.147552 3.397009 4.587737 4.885939 1.087090 13 H 1.084322 2.166679 2.737321 2.553598 2.152071 14 H 3.904671 3.264228 2.014191 1.091868 5.291945 15 H 2.797967 2.668232 2.087769 1.098069 4.108615 16 H 2.865027 2.775701 2.092306 1.098578 4.222923 6 7 8 9 10 6 C 0.000000 7 C 1.399300 0.000000 8 C 2.422754 1.390470 0.000000 9 H 3.415481 2.165930 1.085678 0.000000 10 H 2.159717 1.086972 2.144061 2.491359 0.000000 11 H 1.086115 2.162376 3.407046 4.316453 2.493783 12 H 2.154023 3.397288 3.872840 4.958225 4.300177 13 H 3.405178 3.878893 3.414321 4.299572 4.965860 14 H 6.022514 5.618753 4.345570 4.394059 6.486748 15 H 5.027206 4.946766 3.935715 4.354274 5.926648 16 H 5.194603 5.135824 4.104539 4.524181 6.134271 11 12 13 14 15 11 H 0.000000 12 H 2.487368 0.000000 13 H 4.299967 2.461702 0.000000 14 H 7.100559 5.974395 3.638209 0.000000 15 H 6.043559 4.643937 2.376616 1.787992 0.000000 16 H 6.219115 4.728284 2.330343 1.782641 1.789003 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0297202 1.5595874 1.2013872 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1695171553 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.82D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000141 -0.003756 0.010148 Rot= 0.999999 0.000208 0.000892 0.000467 Ang= 0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.771047609 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000166575 -0.000427568 0.000552650 2 6 0.000696327 0.000381617 -0.000924474 3 8 -0.000712010 -0.000913970 0.001626030 4 6 0.000358628 0.000493404 -0.000806711 5 6 -0.000131309 0.000103195 -0.000023933 6 6 0.000007129 -0.000128750 0.000022077 7 6 0.000095400 -0.000014289 0.000070703 8 6 0.000024208 0.000314962 -0.000386258 9 1 0.000009032 0.000020624 -0.000027760 10 1 0.000010338 -0.000000626 0.000012750 11 1 0.000011005 0.000024102 -0.000026075 12 1 -0.000005985 0.000008120 0.000002121 13 1 -0.000077751 0.000106970 -0.000150699 14 1 -0.000050766 -0.000008818 0.000013219 15 1 0.000193889 0.000081137 0.000140585 16 1 -0.000261560 -0.000040111 -0.000094227 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626030 RMS 0.000395496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001076224 RMS 0.000211227 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 98 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00813 0.01775 0.01813 0.02042 0.02175 Eigenvalues --- 0.02255 0.02427 0.02676 0.02773 0.02902 Eigenvalues --- 0.09673 0.09867 0.11605 0.12687 0.12752 Eigenvalues --- 0.13739 0.15618 0.15755 0.18273 0.19396 Eigenvalues --- 0.20159 0.21303 0.21955 0.23674 0.28145 Eigenvalues --- 0.32132 0.33298 0.33512 0.34495 0.35157 Eigenvalues --- 0.35181 0.35266 0.35372 0.35973 0.37432 Eigenvalues --- 0.39984 0.42382 0.46065 0.48204 0.48542 Eigenvalues --- 0.509411000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.84884037D-05 EMin= 8.13264535D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01227011 RMS(Int)= 0.00015531 Iteration 2 RMS(Cart)= 0.00016824 RMS(Int)= 0.00000499 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000499 Iteration 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64509 0.00011 0.00000 0.00000 0.00000 2.64509 R2 2.64299 0.00008 0.00000 0.00030 0.00030 2.64328 R3 2.04907 -0.00010 0.00000 -0.00026 -0.00026 2.04882 R4 2.58436 -0.00012 0.00000 -0.00047 -0.00047 2.58388 R5 2.65042 0.00009 0.00000 0.00057 0.00058 2.65100 R6 2.68053 -0.00020 0.00000 -0.00088 -0.00088 2.67966 R7 2.06333 -0.00003 0.00000 -0.00018 -0.00018 2.06315 R8 2.07505 -0.00008 0.00000 0.00006 0.00006 2.07511 R9 2.07601 0.00000 0.00000 -0.00016 -0.00016 2.07585 R10 2.63246 -0.00012 0.00000 -0.00046 -0.00046 2.63200 R11 2.05430 0.00000 0.00000 0.00001 0.00001 2.05431 R12 2.64429 0.00000 0.00000 0.00022 0.00022 2.64451 R13 2.05246 0.00000 0.00000 -0.00004 -0.00004 2.05242 R14 2.62761 -0.00009 0.00000 -0.00043 -0.00043 2.62718 R15 2.05408 -0.00001 0.00000 0.00000 0.00000 2.05408 R16 2.05163 0.00000 0.00000 -0.00001 -0.00001 2.05162 A1 2.08488 0.00000 0.00000 0.00009 0.00009 2.08498 A2 2.11036 0.00007 0.00000 0.00054 0.00054 2.11090 A3 2.08794 -0.00007 0.00000 -0.00064 -0.00064 2.08730 A4 2.17181 0.00038 0.00000 0.00180 0.00177 2.17358 A5 2.09195 -0.00010 0.00000 -0.00053 -0.00055 2.09141 A6 2.01934 -0.00027 0.00000 -0.00141 -0.00143 2.01791 A7 2.06142 0.00039 0.00000 0.00144 0.00144 2.06286 A8 1.84968 -0.00003 0.00000 -0.00029 -0.00029 1.84939 A9 1.94578 0.00019 0.00000 0.00072 0.00072 1.94649 A10 1.95176 -0.00025 0.00000 -0.00055 -0.00055 1.95121 A11 1.91049 -0.00014 0.00000 -0.00087 -0.00087 1.90962 A12 1.90140 0.00019 0.00000 0.00107 0.00107 1.90248 A13 1.90347 0.00003 0.00000 -0.00008 -0.00008 1.90339 A14 2.11069 0.00004 0.00000 0.00031 0.00031 2.11101 A15 2.07690 -0.00002 0.00000 -0.00032 -0.00032 2.07658 A16 2.09559 -0.00002 0.00000 0.00000 0.00001 2.09559 A17 2.08037 -0.00002 0.00000 -0.00032 -0.00033 2.08004 A18 2.10142 0.00001 0.00000 0.00006 0.00006 2.10148 A19 2.10139 0.00001 0.00000 0.00027 0.00027 2.10166 A20 2.10410 0.00005 0.00000 0.00017 0.00017 2.10427 A21 2.09585 -0.00002 0.00000 -0.00011 -0.00011 2.09574 A22 2.08323 -0.00003 0.00000 -0.00005 -0.00005 2.08318 A23 2.09437 0.00004 0.00000 0.00028 0.00028 2.09465 A24 2.06761 -0.00001 0.00000 -0.00004 -0.00004 2.06757 A25 2.12121 -0.00003 0.00000 -0.00024 -0.00024 2.12097 D1 -3.12758 -0.00007 0.00000 0.00538 0.00539 -3.12220 D2 -0.00064 -0.00001 0.00000 -0.00702 -0.00702 -0.00767 D3 0.01358 -0.00012 0.00000 0.00560 0.00561 0.01919 D4 3.14053 -0.00007 0.00000 -0.00680 -0.00680 3.13372 D5 0.00284 -0.00002 0.00000 0.00208 0.00208 0.00492 D6 -3.14088 -0.00002 0.00000 0.00156 0.00156 -3.13932 D7 -3.13834 0.00004 0.00000 0.00186 0.00186 -3.13647 D8 0.00113 0.00004 0.00000 0.00135 0.00135 0.00248 D9 -0.18850 0.00108 0.00000 0.00000 0.00000 -0.18850 D10 2.96720 0.00102 0.00000 0.01193 0.01193 2.97913 D11 -0.00260 0.00003 0.00000 0.00788 0.00788 0.00529 D12 3.13967 0.00001 0.00000 0.00648 0.00647 -3.13705 D13 3.12559 0.00009 0.00000 -0.00344 -0.00343 3.12216 D14 -0.01534 0.00007 0.00000 -0.00485 -0.00484 -0.02017 D15 -3.01633 -0.00021 0.00000 -0.03046 -0.03046 -3.04678 D16 -0.93896 -0.00028 0.00000 -0.03130 -0.03130 -0.97025 D17 1.19720 -0.00029 0.00000 -0.03128 -0.03128 1.16591 D18 -0.00177 0.00003 0.00000 0.00204 0.00204 0.00028 D19 -3.14130 -0.00001 0.00000 -0.00039 -0.00039 3.14149 D20 -3.14121 0.00002 0.00000 0.00256 0.00256 -3.13865 D21 0.00244 -0.00001 0.00000 0.00013 0.00013 0.00257 D22 -0.00152 -0.00001 0.00000 -0.00121 -0.00121 -0.00273 D23 -3.13907 -0.00002 0.00000 -0.00310 -0.00310 3.14101 D24 3.13802 0.00003 0.00000 0.00123 0.00123 3.13924 D25 0.00047 0.00002 0.00000 -0.00067 -0.00067 -0.00020 D26 0.00370 -0.00002 0.00000 -0.00375 -0.00375 -0.00005 D27 -3.13859 0.00000 0.00000 -0.00230 -0.00229 -3.14088 D28 3.14127 -0.00001 0.00000 -0.00187 -0.00187 3.13941 D29 -0.00101 0.00001 0.00000 -0.00041 -0.00041 -0.00142 Item Value Threshold Converged? Maximum Force 0.000394 0.000450 YES RMS Force 0.000130 0.000300 YES Maximum Displacement 0.048205 0.001800 NO RMS Displacement 0.012271 0.001200 NO Predicted change in Energy=-1.931488D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.151576 -0.764325 0.368750 2 6 0 0.089790 0.356622 1.171521 3 8 0 1.293464 0.651745 1.749158 4 6 0 2.309018 -0.337594 1.724235 5 6 0 -1.420804 -0.950784 -0.188780 6 6 0 -2.444820 -0.034552 0.038800 7 6 0 -2.192283 1.086379 0.837613 8 6 0 -0.936990 1.284465 1.401327 9 1 0 -0.724208 2.148050 2.023921 10 1 0 -2.980669 1.811003 1.024355 11 1 0 -3.427024 -0.188036 -0.398604 12 1 0 -1.600238 -1.825189 -0.809258 13 1 0 0.630812 -1.488978 0.173281 14 1 0 3.133797 0.063787 2.316353 15 1 0 1.964415 -1.280060 2.170140 16 1 0 2.663561 -0.532534 0.702968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399722 0.000000 3 O 2.449270 1.367331 0.000000 4 C 2.841472 2.390063 1.418014 0.000000 5 C 1.398766 2.416945 3.700129 4.236414 0.000000 6 C 2.429075 2.803627 4.167865 5.052871 1.392797 7 C 2.794535 2.419070 3.629084 4.803697 2.408048 8 C 2.425001 1.402848 2.344407 3.643064 2.785472 9 H 3.398445 2.144387 2.526939 3.933026 3.870926 10 H 3.881482 3.400677 4.487475 5.752138 3.395930 11 H 3.413137 3.889721 5.253677 6.118087 2.156555 12 H 2.147499 3.397054 4.588486 4.890174 1.087094 13 H 1.084187 2.166893 2.739561 2.558813 2.151713 14 H 3.908018 3.265329 2.013512 1.091774 5.296172 15 H 2.826377 2.681452 2.087887 1.098101 4.139158 16 H 2.844368 2.763049 2.091459 1.098494 4.201451 6 7 8 9 10 6 C 0.000000 7 C 1.399415 0.000000 8 C 2.422775 1.390242 0.000000 9 H 3.415401 2.165576 1.085670 0.000000 10 H 2.159751 1.086971 2.143822 2.490853 0.000000 11 H 1.086096 2.162626 3.407092 4.316381 2.494033 12 H 2.153811 3.397047 3.872535 4.957919 4.299956 13 H 3.404843 3.878616 3.414394 4.299874 4.965581 14 H 6.026433 5.621343 4.347256 4.394755 6.489123 15 H 5.053242 4.965259 3.947912 4.359129 5.943177 16 H 5.175391 5.120375 4.093063 4.517458 6.119869 11 12 13 14 15 11 H 0.000000 12 H 2.487178 0.000000 13 H 4.299481 2.460894 0.000000 14 H 7.104842 5.979027 3.642633 0.000000 15 H 6.071126 4.677683 2.410309 1.787389 0.000000 16 H 6.198982 4.705079 2.308122 1.783181 1.788909 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0330099 1.5585537 1.2007703 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1489684738 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.82D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000372 0.000805 0.003128 Rot= 0.999999 -0.000917 0.000563 -0.000019 Ang= -0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.771066220 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000231590 -0.000580992 0.000912326 2 6 0.000628603 0.001199671 -0.001870950 3 8 -0.000710974 -0.000866979 0.001842499 4 6 0.000335320 0.000302438 -0.000920271 5 6 0.000007594 -0.000012675 -0.000006104 6 6 0.000018323 0.000025760 0.000020700 7 6 -0.000053582 -0.000012180 -0.000032538 8 6 0.000000268 -0.000050038 0.000019266 9 1 0.000024004 -0.000003590 0.000008266 10 1 0.000004723 0.000005231 0.000014732 11 1 -0.000011725 0.000022364 0.000004701 12 1 -0.000003436 0.000005981 0.000000826 13 1 0.000009989 -0.000030052 0.000006477 14 1 0.000003389 -0.000010312 0.000010278 15 1 0.000002260 -0.000003690 -0.000000211 16 1 -0.000023166 0.000009063 -0.000009996 ------------------------------------------------------------------- Cartesian Forces: Max 0.001870950 RMS 0.000505663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001442425 RMS 0.000226034 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 98 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.86D-05 DEPred=-1.93D-05 R= 9.64D-01 TightC=F SS= 1.41D+00 RLast= 5.83D-02 DXNew= 6.1328D-01 1.7483D-01 Trust test= 9.64D-01 RLast= 5.83D-02 DXMaxT set to 3.65D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00800 0.01777 0.01822 0.02043 0.02175 Eigenvalues --- 0.02269 0.02430 0.02710 0.02773 0.02925 Eigenvalues --- 0.09670 0.09858 0.11607 0.12686 0.12737 Eigenvalues --- 0.13741 0.15622 0.15756 0.18213 0.19391 Eigenvalues --- 0.20162 0.21314 0.21960 0.23672 0.28555 Eigenvalues --- 0.32158 0.33301 0.33512 0.34495 0.35157 Eigenvalues --- 0.35181 0.35266 0.35372 0.36034 0.37446 Eigenvalues --- 0.39962 0.42377 0.46081 0.48240 0.48542 Eigenvalues --- 0.511661000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.92850635D-07 EMin= 7.99975705D-03 Quartic linear search produced a step of -0.03045. Iteration 1 RMS(Cart)= 0.00048326 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64509 -0.00001 0.00000 0.00004 0.00004 2.64513 R2 2.64328 0.00001 -0.00001 0.00001 0.00000 2.64329 R3 2.04882 0.00003 0.00001 0.00004 0.00005 2.04886 R4 2.58388 -0.00007 0.00001 -0.00008 -0.00007 2.58381 R5 2.65100 -0.00003 -0.00002 -0.00009 -0.00011 2.65089 R6 2.67966 0.00002 0.00003 0.00011 0.00014 2.67980 R7 2.06315 0.00001 0.00001 0.00001 0.00002 2.06317 R8 2.07511 0.00000 0.00000 -0.00002 -0.00002 2.07509 R9 2.07585 0.00000 0.00000 -0.00003 -0.00003 2.07583 R10 2.63200 0.00004 0.00001 0.00006 0.00008 2.63208 R11 2.05431 0.00000 0.00000 -0.00001 -0.00001 2.05430 R12 2.64451 -0.00002 -0.00001 -0.00008 -0.00009 2.64442 R13 2.05242 0.00001 0.00000 0.00002 0.00002 2.05244 R14 2.62718 0.00002 0.00001 0.00006 0.00007 2.62725 R15 2.05408 0.00000 0.00000 0.00000 0.00000 2.05408 R16 2.05162 0.00000 0.00000 0.00002 0.00002 2.05164 A1 2.08498 -0.00003 0.00000 -0.00008 -0.00008 2.08490 A2 2.11090 0.00002 -0.00002 0.00012 0.00011 2.11101 A3 2.08730 0.00001 0.00002 -0.00005 -0.00003 2.08728 A4 2.17358 -0.00010 -0.00005 -0.00023 -0.00029 2.17329 A5 2.09141 0.00004 0.00002 0.00004 0.00006 2.09147 A6 2.01791 0.00007 0.00004 0.00020 0.00024 2.01815 A7 2.06286 -0.00016 -0.00004 -0.00041 -0.00045 2.06241 A8 1.84939 0.00001 0.00001 0.00001 0.00002 1.84941 A9 1.94649 0.00001 -0.00002 0.00003 0.00001 1.94650 A10 1.95121 -0.00004 0.00002 -0.00024 -0.00022 1.95099 A11 1.90962 -0.00001 0.00003 -0.00005 -0.00003 1.90959 A12 1.90248 0.00002 -0.00003 0.00017 0.00014 1.90262 A13 1.90339 0.00001 0.00000 0.00009 0.00009 1.90348 A14 2.11101 0.00000 -0.00001 0.00001 0.00000 2.11101 A15 2.07658 0.00000 0.00001 0.00000 0.00001 2.07659 A16 2.09559 0.00000 0.00000 -0.00001 -0.00001 2.09559 A17 2.08004 0.00002 0.00001 0.00005 0.00006 2.08010 A18 2.10148 0.00001 0.00000 0.00009 0.00009 2.10157 A19 2.10166 -0.00003 -0.00001 -0.00015 -0.00015 2.10151 A20 2.10427 -0.00002 -0.00001 -0.00008 -0.00008 2.10419 A21 2.09574 0.00002 0.00000 0.00010 0.00010 2.09584 A22 2.08318 0.00000 0.00000 -0.00002 -0.00002 2.08316 A23 2.09465 0.00000 -0.00001 0.00005 0.00004 2.09469 A24 2.06757 -0.00002 0.00000 -0.00017 -0.00016 2.06741 A25 2.12097 0.00002 0.00001 0.00012 0.00012 2.12109 D1 -3.12220 -0.00026 -0.00016 -0.00009 -0.00026 -3.12246 D2 -0.00767 0.00022 0.00021 0.00019 0.00040 -0.00726 D3 0.01919 -0.00028 -0.00017 0.00029 0.00012 0.01931 D4 3.13372 0.00020 0.00021 0.00058 0.00079 3.13451 D5 0.00492 -0.00009 -0.00006 -0.00003 -0.00009 0.00483 D6 -3.13932 -0.00005 -0.00005 0.00006 0.00001 -3.13930 D7 -3.13647 -0.00007 -0.00006 -0.00041 -0.00047 -3.13694 D8 0.00248 -0.00004 -0.00004 -0.00032 -0.00036 0.00212 D9 -0.18850 0.00144 0.00000 0.00000 0.00000 -0.18850 D10 2.97913 0.00098 -0.00036 -0.00027 -0.00063 2.97849 D11 0.00529 -0.00022 -0.00024 -0.00022 -0.00046 0.00483 D12 -3.13705 -0.00018 -0.00020 -0.00007 -0.00027 -3.13731 D13 3.12216 0.00022 0.00010 0.00004 0.00014 3.12230 D14 -0.02017 0.00026 0.00015 0.00018 0.00033 -0.01984 D15 -3.04678 0.00000 0.00093 -0.00097 -0.00004 -3.04683 D16 -0.97025 0.00000 0.00095 -0.00102 -0.00006 -0.97032 D17 1.16591 -0.00001 0.00095 -0.00106 -0.00010 1.16581 D18 0.00028 -0.00005 -0.00006 -0.00011 -0.00017 0.00010 D19 3.14149 0.00001 0.00001 -0.00006 -0.00005 3.14145 D20 -3.13865 -0.00008 -0.00008 -0.00020 -0.00028 -3.13893 D21 0.00257 -0.00002 0.00000 -0.00015 -0.00015 0.00242 D22 -0.00273 0.00005 0.00004 0.00008 0.00012 -0.00261 D23 3.14101 0.00007 0.00009 0.00018 0.00028 3.14129 D24 3.13924 -0.00001 -0.00004 0.00003 -0.00001 3.13923 D25 -0.00020 0.00001 0.00002 0.00013 0.00015 -0.00005 D26 -0.00005 0.00008 0.00011 0.00008 0.00020 0.00014 D27 -3.14088 0.00005 0.00007 -0.00007 0.00000 -3.14088 D28 3.13941 0.00006 0.00006 -0.00002 0.00004 3.13945 D29 -0.00142 0.00002 0.00001 -0.00017 -0.00016 -0.00158 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.001632 0.001800 YES RMS Displacement 0.000483 0.001200 YES Predicted change in Energy=-1.167291D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3997 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3988 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0842 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3673 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.4028 -DE/DX = 0.0 ! ! R6 R(3,4) 1.418 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0918 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0981 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0985 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3928 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0871 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3994 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0861 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3902 -DE/DX = 0.0 ! ! R15 R(7,10) 1.087 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0857 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.4603 -DE/DX = 0.0 ! ! A2 A(2,1,13) 120.9459 -DE/DX = 0.0 ! ! A3 A(5,1,13) 119.5938 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.537 -DE/DX = -0.0001 ! ! A5 A(1,2,8) 119.8289 -DE/DX = 0.0 ! ! A6 A(3,2,8) 115.6175 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 118.1932 -DE/DX = -0.0002 ! ! A8 A(3,4,14) 105.9623 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.5259 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.7961 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.4132 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.004 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.0563 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.9517 -DE/DX = 0.0 ! ! A15 A(1,5,12) 118.9794 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0687 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.1776 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.4061 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.4162 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.5657 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0769 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.3573 -DE/DX = 0.0 ! ! A23 A(2,8,7) 120.0144 -DE/DX = 0.0 ! ! A24 A(2,8,9) 118.4632 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.5224 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -178.8888 -DE/DX = -0.0003 ! ! D2 D(5,1,2,8) -0.4392 -DE/DX = 0.0002 ! ! D3 D(13,1,2,3) 1.0995 -DE/DX = -0.0003 ! ! D4 D(13,1,2,8) 179.5491 -DE/DX = 0.0002 ! ! D5 D(2,1,5,6) 0.2818 -DE/DX = -0.0001 ! ! D6 D(2,1,5,12) -179.8695 -DE/DX = -0.0001 ! ! D7 D(13,1,5,6) -179.7067 -DE/DX = -0.0001 ! ! D8 D(13,1,5,12) 0.142 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -10.8001 -DE/DX = 0.0014 ! ! D10 D(8,2,3,4) 170.6915 -DE/DX = 0.001 ! ! D11 D(1,2,8,7) 0.3029 -DE/DX = -0.0002 ! ! D12 D(1,2,8,9) -179.7395 -DE/DX = -0.0002 ! ! D13 D(3,2,8,7) 178.8865 -DE/DX = 0.0002 ! ! D14 D(3,2,8,9) -1.1559 -DE/DX = 0.0003 ! ! D15 D(2,3,4,14) -174.5679 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -55.5915 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 66.802 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) 0.0158 -DE/DX = 0.0 ! ! D19 D(1,5,6,11) 179.9942 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) -179.8313 -DE/DX = -0.0001 ! ! D21 D(12,5,6,11) 0.1472 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.1562 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 179.9668 -DE/DX = 0.0001 ! ! D24 D(11,6,7,8) 179.8653 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.0116 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) -0.003 -DE/DX = 0.0001 ! ! D27 D(6,7,8,9) -179.9592 -DE/DX = 0.0 ! ! D28 D(10,7,8,2) 179.8748 -DE/DX = 0.0001 ! ! D29 D(10,7,8,9) -0.0814 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01403846 RMS(Int)= 0.00480249 Iteration 2 RMS(Cart)= 0.00023450 RMS(Int)= 0.00479999 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00479999 Iteration 1 RMS(Cart)= 0.00572904 RMS(Int)= 0.00196099 Iteration 2 RMS(Cart)= 0.00233995 RMS(Int)= 0.00218506 Iteration 3 RMS(Cart)= 0.00095582 RMS(Int)= 0.00238510 Iteration 4 RMS(Cart)= 0.00039046 RMS(Int)= 0.00248021 Iteration 5 RMS(Cart)= 0.00015951 RMS(Int)= 0.00252099 Iteration 6 RMS(Cart)= 0.00006516 RMS(Int)= 0.00253795 Iteration 7 RMS(Cart)= 0.00002662 RMS(Int)= 0.00254493 Iteration 8 RMS(Cart)= 0.00001088 RMS(Int)= 0.00254779 Iteration 9 RMS(Cart)= 0.00000444 RMS(Int)= 0.00254896 Iteration 10 RMS(Cart)= 0.00000181 RMS(Int)= 0.00254944 Iteration 11 RMS(Cart)= 0.00000074 RMS(Int)= 0.00254963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.156087 -0.772617 0.387470 2 6 0 0.086298 0.354579 1.181126 3 8 0 1.283497 0.639906 1.776804 4 6 0 2.311645 -0.334790 1.713710 5 6 0 -1.421718 -0.955269 -0.179430 6 6 0 -2.442203 -0.031524 0.033649 7 6 0 -2.190523 1.091920 0.829164 8 6 0 -0.938750 1.286373 1.402002 9 1 0 -0.726950 2.150788 2.023795 10 1 0 -2.977027 1.820800 1.007091 11 1 0 -3.421827 -0.182322 -0.410451 12 1 0 -1.601552 -1.833324 -0.794607 13 1 0 0.622779 -1.504640 0.205697 14 1 0 3.128861 0.050799 2.326508 15 1 0 1.977180 -1.299999 2.116798 16 1 0 2.672618 -0.480681 0.686457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399718 0.000000 3 O 2.449056 1.367307 0.000000 4 C 2.835543 2.389779 1.418133 0.000000 5 C 1.398770 2.416800 3.699948 4.231662 0.000000 6 C 2.429143 2.803408 4.167763 5.051103 1.392874 7 C 2.794731 2.418980 3.629208 4.804939 2.408175 8 C 2.425135 1.402765 2.344521 3.645600 2.785524 9 H 3.398491 2.144255 2.526988 3.937932 3.870981 10 H 3.881681 3.400596 4.487654 5.754644 3.396082 11 H 3.413237 3.889515 5.253591 6.116209 2.156677 12 H 2.147504 3.396951 4.588304 4.883684 1.087090 13 H 1.084219 2.167019 2.739344 2.548513 2.151766 14 H 3.902405 3.265175 2.013601 1.091807 5.291471 15 H 2.796343 2.681146 2.088067 1.098169 4.116309 16 H 2.859405 2.762500 2.091465 1.098560 4.211720 6 7 8 9 10 6 C 0.000000 7 C 1.399398 0.000000 8 C 2.422729 1.390284 0.000000 9 H 3.415444 2.165731 1.085679 0.000000 10 H 2.159798 1.086974 2.143861 2.491070 0.000000 11 H 1.086108 2.162510 3.407012 4.316402 2.493947 12 H 2.153877 3.397143 3.872585 4.957971 4.300078 13 H 3.404965 3.878854 3.414568 4.299931 4.965822 14 H 6.025009 5.623328 4.350495 4.401007 6.492737 15 H 5.047720 4.974839 3.962689 4.385077 5.959446 16 H 5.175838 5.113080 4.083683 4.502240 6.108855 11 12 13 14 15 11 H 0.000000 12 H 2.487326 0.000000 13 H 4.299652 2.460953 0.000000 14 H 7.103296 5.972276 3.632861 0.000000 15 H 6.065103 4.644140 2.351295 1.787457 0.000000 16 H 6.199556 4.721412 2.341253 1.783366 1.789076 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0330785 1.5597934 1.2007297 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1799238083 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.82D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000068 -0.004235 0.009784 Rot= 0.999999 0.000200 0.000878 0.000488 Ang= 0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.771174464 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070641 -0.000226799 0.000254696 2 6 0.000381131 0.000091749 -0.000327240 3 8 -0.000462079 -0.000647194 0.001004570 4 6 0.000238933 0.000362898 -0.000523499 5 6 -0.000094976 0.000077240 -0.000021757 6 6 0.000000889 -0.000108266 0.000035364 7 6 0.000061833 -0.000012066 0.000062734 8 6 0.000061441 0.000294112 -0.000376884 9 1 0.000014319 0.000021941 -0.000028781 10 1 0.000010678 0.000001276 0.000011131 11 1 0.000011230 0.000025774 -0.000028986 12 1 -0.000007392 0.000006833 0.000002138 13 1 -0.000052502 0.000108219 -0.000143636 14 1 -0.000043800 -0.000019250 0.000017661 15 1 0.000220767 0.000079775 0.000150281 16 1 -0.000269830 -0.000056242 -0.000087792 ------------------------------------------------------------------- Cartesian Forces: Max 0.001004570 RMS 0.000248229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000680614 RMS 0.000150104 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 99 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00800 0.01777 0.01822 0.02043 0.02175 Eigenvalues --- 0.02268 0.02430 0.02710 0.02774 0.02926 Eigenvalues --- 0.09671 0.09858 0.11605 0.12684 0.12737 Eigenvalues --- 0.13741 0.15623 0.15756 0.18212 0.19391 Eigenvalues --- 0.20156 0.21311 0.21960 0.23672 0.28554 Eigenvalues --- 0.32153 0.33300 0.33512 0.34495 0.35157 Eigenvalues --- 0.35181 0.35266 0.35372 0.36033 0.37446 Eigenvalues --- 0.39960 0.42377 0.46079 0.48240 0.48543 Eigenvalues --- 0.511661000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.95517561D-05 EMin= 7.99978719D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01287676 RMS(Int)= 0.00017520 Iteration 2 RMS(Cart)= 0.00018787 RMS(Int)= 0.00000402 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000402 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64508 0.00008 0.00000 0.00001 0.00002 2.64510 R2 2.64329 0.00006 0.00000 0.00022 0.00022 2.64352 R3 2.04888 -0.00009 0.00000 -0.00020 -0.00020 2.04868 R4 2.58384 -0.00008 0.00000 -0.00033 -0.00033 2.58350 R5 2.65084 0.00006 0.00000 0.00034 0.00034 2.65118 R6 2.67988 -0.00014 0.00000 -0.00058 -0.00058 2.67930 R7 2.06322 -0.00003 0.00000 -0.00015 -0.00015 2.06307 R8 2.07524 -0.00009 0.00000 0.00004 0.00004 2.07528 R9 2.07598 0.00000 0.00000 -0.00022 -0.00022 2.07576 R10 2.63215 -0.00009 0.00000 -0.00028 -0.00028 2.63187 R11 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R12 2.64448 0.00001 0.00000 0.00011 0.00011 2.64458 R13 2.05245 0.00000 0.00000 -0.00001 -0.00001 2.05243 R14 2.62726 -0.00006 0.00000 -0.00026 -0.00026 2.62700 R15 2.05408 -0.00001 0.00000 0.00000 0.00000 2.05408 R16 2.05164 0.00000 0.00000 0.00000 0.00000 2.05164 A1 2.08477 0.00000 0.00000 -0.00001 -0.00001 2.08476 A2 2.11107 0.00005 0.00000 0.00052 0.00052 2.11160 A3 2.08734 -0.00005 0.00000 -0.00051 -0.00051 2.08683 A4 2.17329 0.00027 0.00000 0.00117 0.00115 2.17444 A5 2.09170 -0.00007 0.00000 -0.00030 -0.00032 2.09139 A6 2.01818 -0.00020 0.00000 -0.00092 -0.00094 2.01724 A7 2.06235 0.00032 0.00000 0.00079 0.00079 2.06313 A8 1.84934 -0.00002 0.00000 -0.00029 -0.00029 1.84905 A9 1.94653 0.00022 0.00000 0.00084 0.00084 1.94737 A10 1.95100 -0.00025 0.00000 -0.00069 -0.00069 1.95031 A11 1.90960 -0.00016 0.00000 -0.00105 -0.00105 1.90854 A12 1.90265 0.00019 0.00000 0.00120 0.00120 1.90385 A13 1.90348 0.00002 0.00000 -0.00001 -0.00001 1.90347 A14 2.11100 0.00003 0.00000 0.00024 0.00024 2.11124 A15 2.07659 -0.00001 0.00000 -0.00023 -0.00023 2.07636 A16 2.09560 -0.00002 0.00000 -0.00001 -0.00001 2.09558 A17 2.08015 -0.00001 0.00000 -0.00018 -0.00018 2.07997 A18 2.10155 0.00001 0.00000 0.00011 0.00011 2.10166 A19 2.10148 0.00001 0.00000 0.00008 0.00008 2.10156 A20 2.10417 0.00003 0.00000 0.00006 0.00005 2.10422 A21 2.09584 -0.00001 0.00000 0.00000 0.00000 2.09584 A22 2.08317 -0.00002 0.00000 -0.00005 -0.00005 2.08312 A23 2.09457 0.00003 0.00000 0.00023 0.00023 2.09479 A24 2.06747 -0.00001 0.00000 -0.00016 -0.00016 2.06731 A25 2.12115 -0.00002 0.00000 -0.00006 -0.00006 2.12109 D1 -3.13356 0.00001 0.00000 0.00499 0.00500 -3.12856 D2 0.00184 -0.00007 0.00000 -0.00654 -0.00654 -0.00470 D3 0.00718 -0.00004 0.00000 0.00568 0.00568 0.01286 D4 -3.14061 -0.00013 0.00000 -0.00586 -0.00586 3.13672 D5 0.00110 0.00001 0.00000 0.00201 0.00201 0.00311 D6 3.14147 0.00000 0.00000 0.00158 0.00158 -3.14014 D7 -3.13965 0.00006 0.00000 0.00133 0.00133 -3.13832 D8 0.00071 0.00005 0.00000 0.00090 0.00090 0.00162 D9 -0.12567 0.00060 0.00000 0.00000 0.00000 -0.12566 D10 3.02189 0.00068 0.00000 0.01109 0.01109 3.03298 D11 -0.00419 0.00009 0.00000 0.00730 0.00729 0.00311 D12 3.13823 0.00007 0.00000 0.00616 0.00616 -3.13880 D13 3.13174 0.00001 0.00000 -0.00324 -0.00323 3.12851 D14 -0.00902 -0.00001 0.00000 -0.00437 -0.00437 -0.01339 D15 -3.04683 -0.00022 0.00000 -0.03232 -0.03232 -3.07915 D16 -0.97033 -0.00031 0.00000 -0.03331 -0.03331 -1.00365 D17 1.16582 -0.00030 0.00000 -0.03322 -0.03322 1.13260 D18 -0.00168 0.00004 0.00000 0.00180 0.00180 0.00012 D19 -3.14108 -0.00001 0.00000 -0.00051 -0.00051 3.14159 D20 3.14115 0.00005 0.00000 0.00224 0.00224 -3.13980 D21 0.00175 -0.00001 0.00000 -0.00008 -0.00008 0.00167 D22 -0.00069 -0.00002 0.00000 -0.00107 -0.00107 -0.00176 D23 -3.13894 -0.00004 0.00000 -0.00282 -0.00282 3.14142 D24 3.13871 0.00003 0.00000 0.00125 0.00125 3.13996 D25 0.00046 0.00002 0.00000 -0.00051 -0.00050 -0.00005 D26 0.00362 -0.00004 0.00000 -0.00347 -0.00347 0.00015 D27 -3.13883 -0.00002 0.00000 -0.00230 -0.00230 -3.14113 D28 -3.14129 -0.00003 0.00000 -0.00173 -0.00173 3.14017 D29 -0.00055 0.00000 0.00000 -0.00056 -0.00056 -0.00111 Item Value Threshold Converged? Maximum Force 0.000319 0.000450 YES RMS Force 0.000119 0.000300 YES Maximum Displacement 0.050725 0.001800 NO RMS Displacement 0.012879 0.001200 NO Predicted change in Energy=-1.985183D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.156967 -0.773860 0.387999 2 6 0 0.083479 0.348838 1.188606 3 8 0 1.279995 0.634892 1.784901 4 6 0 2.312141 -0.334687 1.715482 5 6 0 -1.421283 -0.953219 -0.183160 6 6 0 -2.441628 -0.029653 0.030397 7 6 0 -2.190576 1.091711 0.829137 8 6 0 -0.940142 1.283406 1.405484 9 1 0 -0.728351 2.147273 2.028043 10 1 0 -2.976171 1.821957 1.005457 11 1 0 -3.419954 -0.177743 -0.417445 12 1 0 -1.599834 -1.828621 -0.802481 13 1 0 0.621693 -1.505464 0.204288 14 1 0 3.140447 0.066526 2.302687 15 1 0 1.993947 -1.294611 2.143640 16 1 0 2.649446 -0.496743 0.682745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399727 0.000000 3 O 2.449648 1.367131 0.000000 4 C 2.837530 2.389925 1.417824 0.000000 5 C 1.398888 2.416900 3.700306 4.233897 0.000000 6 C 2.429279 2.803724 4.167779 5.052809 1.392726 7 C 2.794731 2.419174 3.628641 4.805692 2.407965 8 C 2.425073 1.402945 2.343830 3.645774 2.785279 9 H 3.398417 2.144316 2.525840 3.937310 3.870740 10 H 3.881678 3.400747 4.486826 5.755127 3.395893 11 H 3.413382 3.889824 5.253592 6.118082 2.156603 12 H 2.147470 3.396954 4.588775 4.886259 1.087091 13 H 1.084115 2.167254 2.740952 2.551870 2.151475 14 H 3.904513 3.265874 2.013063 1.091729 5.294214 15 H 2.824870 2.694978 2.088397 1.098191 4.146607 16 H 2.835423 2.748652 2.090631 1.098446 4.186764 6 7 8 9 10 6 C 0.000000 7 C 1.399454 0.000000 8 C 2.422695 1.390147 0.000000 9 H 3.415394 2.165569 1.085680 0.000000 10 H 2.159847 1.086972 2.143705 2.490825 0.000000 11 H 1.086101 2.162603 3.406977 4.316345 2.494071 12 H 2.153738 3.396982 3.872339 4.957729 4.299960 13 H 3.404731 3.878738 3.414674 4.300138 4.965705 14 H 6.027613 5.625137 4.351664 4.401424 6.494410 15 H 5.073484 4.993264 3.974912 4.389856 5.975829 16 H 5.153907 5.096119 4.071415 4.495571 6.093281 11 12 13 14 15 11 H 0.000000 12 H 2.487265 0.000000 13 H 4.299338 2.460325 0.000000 14 H 7.106170 5.975275 3.635732 0.000000 15 H 6.092362 4.677612 2.385084 1.786744 0.000000 16 H 6.176552 4.694270 2.314782 1.783975 1.788991 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0351256 1.5591962 1.2003733 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1694791224 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.82D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000636 0.001278 0.003083 Rot= 0.999999 -0.000967 0.000575 -0.000036 Ang= -0.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.771193814 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000199734 -0.000386739 0.000600271 2 6 0.000439365 0.000770330 -0.001214850 3 8 -0.000481976 -0.000662506 0.001198319 4 6 0.000241074 0.000277408 -0.000595505 5 6 -0.000005215 0.000003647 -0.000004808 6 6 0.000004533 0.000002021 0.000004617 7 6 -0.000003574 0.000005712 -0.000000674 8 6 -0.000000208 0.000000184 0.000001655 9 1 0.000007033 -0.000001098 0.000005265 10 1 0.000004776 0.000003567 0.000007566 11 1 -0.000001661 0.000007679 0.000000079 12 1 -0.000006070 0.000005461 -0.000001566 13 1 0.000004081 -0.000008479 0.000003449 14 1 0.000012226 -0.000014777 0.000003768 15 1 -0.000010867 -0.000005158 -0.000007608 16 1 -0.000003783 0.000002747 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.001214850 RMS 0.000335725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000973339 RMS 0.000151453 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 99 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.94D-05 DEPred=-1.99D-05 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 6.08D-02 DXNew= 6.1328D-01 1.8232D-01 Trust test= 9.75D-01 RLast= 6.08D-02 DXMaxT set to 3.65D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00824 0.01778 0.01827 0.02043 0.02174 Eigenvalues --- 0.02270 0.02425 0.02698 0.02773 0.02912 Eigenvalues --- 0.09668 0.09858 0.11606 0.12686 0.12739 Eigenvalues --- 0.13741 0.15623 0.15756 0.18212 0.19389 Eigenvalues --- 0.20160 0.21316 0.21958 0.23670 0.28579 Eigenvalues --- 0.32166 0.33299 0.33512 0.34495 0.35157 Eigenvalues --- 0.35181 0.35266 0.35372 0.36047 0.37453 Eigenvalues --- 0.39959 0.42376 0.46084 0.48242 0.48543 Eigenvalues --- 0.511941000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.85379622D-08 EMin= 8.24455729D-03 Quartic linear search produced a step of -0.02065. Iteration 1 RMS(Cart)= 0.00040837 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64510 0.00000 0.00000 0.00003 0.00003 2.64513 R2 2.64352 0.00000 0.00000 0.00001 0.00000 2.64352 R3 2.04868 0.00001 0.00000 0.00002 0.00002 2.04870 R4 2.58350 -0.00003 0.00001 -0.00007 -0.00007 2.58343 R5 2.65118 0.00000 -0.00001 0.00000 -0.00001 2.65117 R6 2.67930 0.00001 0.00001 0.00002 0.00003 2.67933 R7 2.06307 0.00001 0.00000 0.00002 0.00002 2.06309 R8 2.07528 0.00000 0.00000 -0.00001 -0.00001 2.07527 R9 2.07576 0.00000 0.00000 -0.00001 -0.00001 2.07575 R10 2.63187 0.00000 0.00001 -0.00001 0.00000 2.63187 R11 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R12 2.64458 0.00000 0.00000 0.00001 0.00000 2.64459 R13 2.05243 0.00000 0.00000 0.00000 0.00000 2.05244 R14 2.62700 0.00000 0.00001 0.00000 0.00001 2.62700 R15 2.05408 0.00000 0.00000 0.00000 0.00000 2.05408 R16 2.05164 0.00000 0.00000 0.00000 0.00000 2.05164 A1 2.08476 -0.00001 0.00000 -0.00002 -0.00001 2.08474 A2 2.11160 0.00000 -0.00001 -0.00001 -0.00002 2.11157 A3 2.08683 0.00001 0.00001 0.00003 0.00004 2.08687 A4 2.17444 -0.00003 -0.00002 -0.00008 -0.00010 2.17433 A5 2.09139 0.00001 0.00001 0.00002 0.00003 2.09141 A6 2.01724 0.00002 0.00002 0.00005 0.00007 2.01731 A7 2.06313 -0.00001 -0.00002 0.00002 0.00000 2.06313 A8 1.84905 0.00002 0.00001 0.00011 0.00011 1.84916 A9 1.94737 -0.00001 -0.00002 -0.00004 -0.00006 1.94731 A10 1.95031 -0.00001 0.00001 -0.00010 -0.00009 1.95022 A11 1.90854 0.00000 0.00002 -0.00002 0.00000 1.90855 A12 1.90385 0.00000 -0.00002 0.00006 0.00003 1.90388 A13 1.90347 0.00000 0.00000 0.00001 0.00001 1.90348 A14 2.11124 0.00000 0.00000 -0.00001 -0.00001 2.11123 A15 2.07636 0.00000 0.00000 0.00001 0.00002 2.07638 A16 2.09558 0.00000 0.00000 -0.00001 -0.00001 2.09558 A17 2.07997 0.00001 0.00000 0.00002 0.00002 2.07999 A18 2.10166 0.00000 0.00000 0.00000 -0.00001 2.10166 A19 2.10156 0.00000 0.00000 -0.00001 -0.00002 2.10154 A20 2.10422 0.00000 0.00000 0.00000 0.00000 2.10422 A21 2.09584 0.00000 0.00000 0.00002 0.00002 2.09585 A22 2.08312 0.00000 0.00000 -0.00002 -0.00001 2.08311 A23 2.09479 -0.00001 0.00000 -0.00002 -0.00002 2.09477 A24 2.06731 0.00000 0.00000 -0.00001 0.00000 2.06730 A25 2.12109 0.00001 0.00000 0.00002 0.00003 2.12111 D1 -3.12856 -0.00017 -0.00010 0.00024 0.00013 -3.12843 D2 -0.00470 0.00014 0.00014 -0.00017 -0.00003 -0.00473 D3 0.01286 -0.00018 -0.00012 0.00036 0.00024 0.01310 D4 3.13672 0.00013 0.00012 -0.00005 0.00007 3.13680 D5 0.00311 -0.00006 -0.00004 0.00007 0.00003 0.00314 D6 -3.14014 -0.00004 -0.00003 0.00006 0.00003 -3.14011 D7 -3.13832 -0.00004 -0.00003 -0.00005 -0.00007 -3.13839 D8 0.00162 -0.00002 -0.00002 -0.00006 -0.00007 0.00154 D9 -0.12566 0.00097 0.00000 0.00000 0.00000 -0.12566 D10 3.03298 0.00068 -0.00023 0.00039 0.00016 3.03314 D11 0.00311 -0.00014 -0.00015 0.00017 0.00002 0.00313 D12 -3.13880 -0.00012 -0.00013 0.00017 0.00004 -3.13875 D13 3.12851 0.00014 0.00007 -0.00020 -0.00013 3.12838 D14 -0.01339 0.00016 0.00009 -0.00020 -0.00011 -0.01350 D15 -3.07915 0.00001 0.00067 0.00036 0.00103 -3.07812 D16 -1.00365 0.00001 0.00069 0.00038 0.00107 -1.00258 D17 1.13260 0.00000 0.00069 0.00029 0.00097 1.13357 D18 0.00012 -0.00003 -0.00004 0.00002 -0.00002 0.00010 D19 3.14159 0.00001 0.00001 -0.00006 -0.00005 3.14154 D20 -3.13980 -0.00005 -0.00005 0.00003 -0.00002 -3.13981 D21 0.00167 -0.00001 0.00000 -0.00005 -0.00005 0.00162 D22 -0.00176 0.00003 0.00002 -0.00002 0.00001 -0.00175 D23 3.14142 0.00005 0.00006 -0.00004 0.00002 3.14144 D24 3.13996 -0.00001 -0.00003 0.00006 0.00004 3.14000 D25 -0.00005 0.00001 0.00001 0.00004 0.00005 0.00000 D26 0.00015 0.00005 0.00007 -0.00008 -0.00001 0.00014 D27 -3.14113 0.00003 0.00005 -0.00008 -0.00003 -3.14116 D28 3.14017 0.00004 0.00004 -0.00006 -0.00002 3.14014 D29 -0.00111 0.00001 0.00001 -0.00005 -0.00004 -0.00115 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001997 0.001800 NO RMS Displacement 0.000409 0.001200 YES Predicted change in Energy=-2.377620D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.156968 -0.773908 0.388188 2 6 0 0.083443 0.348871 1.188715 3 8 0 1.280002 0.634939 1.784835 4 6 0 2.312154 -0.334652 1.715319 5 6 0 -1.421272 -0.953308 -0.182993 6 6 0 -2.441597 -0.029693 0.030443 7 6 0 -2.190569 1.091748 0.829086 8 6 0 -0.940154 1.283488 1.405467 9 1 0 -0.728346 2.147420 2.027933 10 1 0 -2.976156 1.822020 1.005320 11 1 0 -3.419903 -0.177786 -0.417447 12 1 0 -1.599837 -1.828767 -0.802227 13 1 0 0.621698 -1.505566 0.204658 14 1 0 3.140214 0.066004 2.303271 15 1 0 1.993592 -1.294849 2.142584 16 1 0 2.649942 -0.495961 0.682628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399740 0.000000 3 O 2.449563 1.367095 0.000000 4 C 2.837391 2.389909 1.417842 0.000000 5 C 1.398891 2.416903 3.700238 4.233768 0.000000 6 C 2.429273 2.803700 4.167725 5.052718 1.392726 7 C 2.794744 2.419159 3.628636 4.805678 2.407982 8 C 2.425101 1.402941 2.343849 3.645805 2.785307 9 H 3.398439 2.144310 2.525897 3.937391 3.870769 10 H 3.881690 3.400728 4.486835 5.755133 3.395910 11 H 3.413378 3.889802 5.253540 6.117988 2.156602 12 H 2.147484 3.396968 4.588705 4.886112 1.087090 13 H 1.084126 2.167262 2.740819 2.551622 2.151508 14 H 3.904409 3.265899 2.013169 1.091740 5.294115 15 H 2.823861 2.694503 2.088367 1.098187 4.145630 16 H 2.835965 2.748960 2.090582 1.098441 4.187272 6 7 8 9 10 6 C 0.000000 7 C 1.399455 0.000000 8 C 2.422698 1.390150 0.000000 9 H 3.415409 2.165589 1.085682 0.000000 10 H 2.159856 1.086970 2.143698 2.490838 0.000000 11 H 1.086103 2.162596 3.406977 4.316358 2.494073 12 H 2.153734 3.396992 3.872367 4.957758 4.299969 13 H 3.404752 3.878762 3.414696 4.300146 4.965727 14 H 6.027564 5.625177 4.351749 4.401574 6.494479 15 H 5.072737 4.992827 3.974673 4.389909 5.975503 16 H 5.154272 5.096353 4.071575 4.495569 6.093451 11 12 13 14 15 11 H 0.000000 12 H 2.487255 0.000000 13 H 4.299367 2.460386 0.000000 14 H 7.106115 5.975146 3.635510 0.000000 15 H 6.091594 4.676507 2.383705 1.786752 0.000000 16 H 6.176926 4.694868 2.315498 1.784001 1.788991 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0350413 1.5592447 1.2003949 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1710387105 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.82D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000031 -0.000071 0.000031 Rot= 1.000000 0.000023 -0.000010 0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.771193837 A.U. after 6 cycles NFock= 6 Conv=0.63D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000210970 -0.000387116 0.000606235 2 6 0.000442652 0.000754488 -0.001251139 3 8 -0.000454615 -0.000651886 0.001232833 4 6 0.000225165 0.000276826 -0.000594806 5 6 -0.000000900 0.000002989 -0.000000766 6 6 -0.000000679 0.000005941 0.000002899 7 6 0.000000461 0.000003383 0.000002700 8 6 0.000001280 -0.000001585 0.000003589 9 1 0.000004961 -0.000001663 0.000004284 10 1 0.000003074 0.000003674 0.000005659 11 1 -0.000001059 0.000006784 0.000001309 12 1 -0.000005192 0.000005448 -0.000002124 13 1 -0.000003266 0.000000158 -0.000003355 14 1 0.000000970 -0.000007581 -0.000001811 15 1 -0.000000617 -0.000005849 -0.000002844 16 1 -0.000001266 -0.000004012 -0.000002663 ------------------------------------------------------------------- Cartesian Forces: Max 0.001251139 RMS 0.000339286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000965912 RMS 0.000150110 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 99 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.28D-08 DEPred=-2.38D-08 R= 9.59D-01 Trust test= 9.59D-01 RLast= 1.83D-03 DXMaxT set to 3.65D-01 ITU= 0 1 0 Eigenvalues --- 0.00845 0.01785 0.01814 0.02044 0.02180 Eigenvalues --- 0.02265 0.02440 0.02726 0.02774 0.02964 Eigenvalues --- 0.09676 0.09872 0.11606 0.12700 0.12731 Eigenvalues --- 0.13723 0.15618 0.15759 0.18216 0.19469 Eigenvalues --- 0.20112 0.21296 0.21976 0.23570 0.28387 Eigenvalues --- 0.32072 0.33305 0.33510 0.34464 0.35156 Eigenvalues --- 0.35181 0.35266 0.35373 0.36002 0.37508 Eigenvalues --- 0.39954 0.42376 0.46100 0.48218 0.48535 Eigenvalues --- 0.510891000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.99723795D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95804 0.04196 Iteration 1 RMS(Cart)= 0.00002491 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64513 0.00000 0.00000 0.00000 0.00000 2.64513 R2 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R3 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R4 2.58343 0.00000 0.00000 0.00000 0.00001 2.58344 R5 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R6 2.67933 0.00000 0.00000 0.00000 0.00000 2.67933 R7 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R8 2.07527 0.00000 0.00000 0.00000 0.00000 2.07527 R9 2.07575 0.00000 0.00000 0.00000 0.00000 2.07575 R10 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R11 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R12 2.64459 0.00000 0.00000 0.00000 0.00000 2.64459 R13 2.05244 0.00000 0.00000 0.00000 0.00000 2.05244 R14 2.62700 0.00000 0.00000 0.00000 0.00000 2.62701 R15 2.05408 0.00000 0.00000 0.00000 0.00000 2.05407 R16 2.05164 0.00000 0.00000 0.00000 0.00000 2.05164 A1 2.08474 0.00000 0.00000 0.00000 0.00000 2.08474 A2 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A3 2.08687 0.00000 0.00000 0.00000 0.00000 2.08687 A4 2.17433 0.00000 0.00000 -0.00001 -0.00001 2.17433 A5 2.09141 0.00000 0.00000 0.00000 0.00000 2.09141 A6 2.01731 0.00000 0.00000 0.00001 0.00001 2.01732 A7 2.06313 0.00000 0.00000 0.00000 0.00000 2.06313 A8 1.84916 0.00000 0.00000 0.00000 -0.00001 1.84915 A9 1.94731 0.00000 0.00000 0.00000 0.00000 1.94731 A10 1.95022 0.00000 0.00000 0.00000 0.00000 1.95022 A11 1.90855 0.00000 0.00000 -0.00001 -0.00001 1.90854 A12 1.90388 0.00000 0.00000 0.00000 0.00000 1.90388 A13 1.90348 0.00000 0.00000 0.00001 0.00001 1.90348 A14 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A15 2.07638 0.00000 0.00000 0.00001 0.00001 2.07639 A16 2.09558 0.00000 0.00000 -0.00001 -0.00001 2.09557 A17 2.07999 0.00000 0.00000 0.00000 0.00000 2.07999 A18 2.10166 0.00000 0.00000 -0.00001 -0.00001 2.10165 A19 2.10154 0.00000 0.00000 0.00001 0.00001 2.10155 A20 2.10422 0.00000 0.00000 0.00000 0.00000 2.10422 A21 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A22 2.08311 0.00000 0.00000 0.00000 0.00000 2.08311 A23 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A24 2.06730 0.00000 0.00000 -0.00001 -0.00001 2.06730 A25 2.12111 0.00000 0.00000 0.00001 0.00000 2.12112 D1 -3.12843 -0.00017 -0.00001 -0.00002 -0.00002 -3.12845 D2 -0.00473 0.00014 0.00000 0.00002 0.00002 -0.00471 D3 0.01310 -0.00019 -0.00001 -0.00001 -0.00002 0.01308 D4 3.13680 0.00012 0.00000 0.00003 0.00002 3.13682 D5 0.00314 -0.00006 0.00000 -0.00001 -0.00001 0.00313 D6 -3.14011 -0.00004 0.00000 0.00000 0.00000 -3.14012 D7 -3.13839 -0.00004 0.00000 -0.00001 -0.00001 -3.13840 D8 0.00154 -0.00002 0.00000 0.00000 0.00000 0.00154 D9 -0.12566 0.00097 0.00000 0.00000 0.00000 -0.12566 D10 3.03314 0.00067 -0.00001 -0.00004 -0.00005 3.03310 D11 0.00313 -0.00014 0.00000 -0.00003 -0.00003 0.00310 D12 -3.13875 -0.00012 0.00000 -0.00002 -0.00002 -3.13877 D13 3.12838 0.00015 0.00001 0.00001 0.00002 3.12840 D14 -0.01350 0.00017 0.00000 0.00002 0.00002 -0.01348 D15 -3.07812 0.00000 -0.00004 0.00000 -0.00004 -3.07816 D16 -1.00258 0.00000 -0.00004 -0.00001 -0.00005 -1.00263 D17 1.13357 0.00000 -0.00004 0.00000 -0.00004 1.13353 D18 0.00010 -0.00003 0.00000 -0.00001 -0.00001 0.00010 D19 3.14154 0.00001 0.00000 -0.00001 -0.00001 3.14153 D20 -3.13981 -0.00005 0.00000 -0.00001 -0.00001 -3.13983 D21 0.00162 -0.00001 0.00000 -0.00002 -0.00001 0.00161 D22 -0.00175 0.00003 0.00000 0.00000 0.00000 -0.00175 D23 3.14144 0.00005 0.00000 0.00001 0.00001 3.14145 D24 3.14000 -0.00001 0.00000 0.00001 0.00001 3.14000 D25 0.00000 0.00001 0.00000 0.00002 0.00002 0.00002 D26 0.00014 0.00005 0.00000 0.00001 0.00001 0.00015 D27 -3.14116 0.00003 0.00000 0.00001 0.00001 -3.14115 D28 3.14014 0.00004 0.00000 0.00000 0.00000 3.14015 D29 -0.00115 0.00002 0.00000 -0.00001 0.00000 -0.00115 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000106 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-8.257982D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3997 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3989 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0841 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3671 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4029 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4178 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0917 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0982 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0984 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3927 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0871 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3995 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0861 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3901 -DE/DX = 0.0 ! ! R15 R(7,10) 1.087 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0857 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.4469 -DE/DX = 0.0 ! ! A2 A(2,1,13) 120.9843 -DE/DX = 0.0 ! ! A3 A(5,1,13) 119.5688 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.5802 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8291 -DE/DX = 0.0 ! ! A6 A(3,2,8) 115.5834 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.2089 -DE/DX = 0.0 ! ! A8 A(3,4,14) 105.949 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.5724 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.7393 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.3517 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.0843 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.0613 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.9643 -DE/DX = 0.0 ! ! A15 A(1,5,12) 118.9679 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0677 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.1745 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.4161 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.4095 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.5631 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0834 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.3534 -DE/DX = 0.0 ! ! A23 A(2,8,7) 120.0216 -DE/DX = 0.0 ! ! A24 A(2,8,9) 118.4477 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.5307 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -179.2456 -DE/DX = -0.0002 ! ! D2 D(5,1,2,8) -0.271 -DE/DX = 0.0001 ! ! D3 D(13,1,2,3) 0.7507 -DE/DX = -0.0002 ! ! D4 D(13,1,2,8) 179.7253 -DE/DX = 0.0001 ! ! D5 D(2,1,5,6) 0.1797 -DE/DX = -0.0001 ! ! D6 D(2,1,5,12) -179.9152 -DE/DX = 0.0 ! ! D7 D(13,1,5,6) -179.8167 -DE/DX = 0.0 ! ! D8 D(13,1,5,12) 0.0884 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -7.2 -DE/DX = 0.001 ! ! D10 D(8,2,3,4) 173.7863 -DE/DX = 0.0007 ! ! D11 D(1,2,8,7) 0.1793 -DE/DX = -0.0001 ! ! D12 D(1,2,8,9) -179.8373 -DE/DX = -0.0001 ! ! D13 D(3,2,8,7) 179.2432 -DE/DX = 0.0001 ! ! D14 D(3,2,8,9) -0.7734 -DE/DX = 0.0002 ! ! D15 D(2,3,4,14) -176.363 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -57.4436 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 64.949 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) 0.006 -DE/DX = 0.0 ! ! D19 D(1,5,6,11) 179.997 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) -179.8981 -DE/DX = 0.0 ! ! D21 D(12,5,6,11) 0.0929 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.1005 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 179.9911 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) 179.9085 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.0001 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) 0.008 -DE/DX = 0.0001 ! ! D27 D(6,7,8,9) -179.975 -DE/DX = 0.0 ! ! D28 D(10,7,8,2) 179.9171 -DE/DX = 0.0 ! ! D29 D(10,7,8,9) -0.0659 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01400095 RMS(Int)= 0.00480233 Iteration 2 RMS(Cart)= 0.00023539 RMS(Int)= 0.00479983 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00479983 Iteration 1 RMS(Cart)= 0.00571641 RMS(Int)= 0.00196085 Iteration 2 RMS(Cart)= 0.00233518 RMS(Int)= 0.00218490 Iteration 3 RMS(Cart)= 0.00095387 RMS(Int)= 0.00238492 Iteration 4 RMS(Cart)= 0.00038964 RMS(Int)= 0.00248000 Iteration 5 RMS(Cart)= 0.00015917 RMS(Int)= 0.00252077 Iteration 6 RMS(Cart)= 0.00006502 RMS(Int)= 0.00253772 Iteration 7 RMS(Cart)= 0.00002656 RMS(Int)= 0.00254470 Iteration 8 RMS(Cart)= 0.00001085 RMS(Int)= 0.00254755 Iteration 9 RMS(Cart)= 0.00000443 RMS(Int)= 0.00254872 Iteration 10 RMS(Cart)= 0.00000181 RMS(Int)= 0.00254920 Iteration 11 RMS(Cart)= 0.00000074 RMS(Int)= 0.00254939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.162592 -0.783267 0.406219 2 6 0 0.079918 0.345223 1.198016 3 8 0 1.269864 0.621168 1.811914 4 6 0 2.315358 -0.330695 1.705597 5 6 0 -1.423352 -0.958042 -0.174159 6 6 0 -2.439348 -0.026515 0.025211 7 6 0 -2.188201 1.097156 0.820698 8 6 0 -0.941245 1.284475 1.405969 9 1 0 -0.729938 2.149068 2.027687 10 1 0 -2.971283 1.832152 0.988248 11 1 0 -3.415104 -0.171385 -0.429253 12 1 0 -1.602963 -1.836807 -0.788389 13 1 0 0.612001 -1.522367 0.235687 14 1 0 3.135335 0.055181 2.314437 15 1 0 2.007969 -1.312734 2.089396 16 1 0 2.659823 -0.442612 0.668502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399730 0.000000 3 O 2.449561 1.367109 0.000000 4 C 2.834333 2.389916 1.417887 0.000000 5 C 1.398892 2.416854 3.700243 4.231429 0.000000 6 C 2.429291 2.803634 4.167740 5.052074 1.392745 7 C 2.794794 2.419119 3.628676 4.806647 2.408022 8 C 2.425151 1.402930 2.343879 3.647467 2.785339 9 H 3.398474 2.144313 2.525915 3.940405 3.870798 10 H 3.881741 3.400704 4.486896 5.756828 3.395948 11 H 3.413391 3.889738 5.253560 6.117283 2.156613 12 H 2.147487 3.396933 4.588720 4.882784 1.087091 13 H 1.084133 2.167275 2.740806 2.546005 2.151533 14 H 3.901361 3.265899 2.013170 1.091764 5.291631 15 H 2.797276 2.694580 2.088486 1.098268 4.125947 16 H 2.854973 2.748996 2.090695 1.098520 4.200960 6 7 8 9 10 6 C 0.000000 7 C 1.399468 0.000000 8 C 2.422705 1.390155 0.000000 9 H 3.415429 2.165612 1.085682 0.000000 10 H 2.159870 1.086973 2.143711 2.490883 0.000000 11 H 1.086105 2.162605 3.406985 4.316384 2.494082 12 H 2.153751 3.397028 3.872400 4.957788 4.300000 13 H 3.404791 3.878823 3.414746 4.300174 4.965789 14 H 6.026966 5.626456 4.353732 4.405329 6.496706 15 H 5.068909 5.002500 3.988788 4.414070 5.991309 16 H 5.156405 5.088948 4.061327 4.478244 6.081624 11 12 13 14 15 11 H 0.000000 12 H 2.487260 0.000000 13 H 4.299403 2.460421 0.000000 14 H 7.105450 5.971484 3.630024 0.000000 15 H 6.087362 4.647055 2.330001 1.786838 0.000000 16 H 6.179269 4.715682 2.355159 1.784099 1.789124 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0354118 1.5598100 1.2002678 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1835238724 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.82D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000280 -0.005115 0.009491 Rot= 0.999999 0.000182 0.000867 0.000537 Ang= 0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.771251549 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021060 -0.000016518 -0.000039349 2 6 0.000047445 -0.000224359 0.000261271 3 8 -0.000203051 -0.000331099 0.000410948 4 6 0.000117688 0.000194494 -0.000247422 5 6 -0.000053767 0.000048137 -0.000018738 6 6 -0.000013308 -0.000078259 0.000048196 7 6 0.000034690 -0.000014145 0.000058765 8 6 0.000102688 0.000272124 -0.000371796 9 1 0.000015221 0.000022878 -0.000031743 10 1 0.000008083 0.000002807 0.000007171 11 1 0.000012271 0.000026356 -0.000028889 12 1 -0.000006073 0.000005779 0.000002172 13 1 -0.000015848 0.000107004 -0.000135594 14 1 -0.000035687 -0.000027111 0.000018448 15 1 0.000241480 0.000083059 0.000151417 16 1 -0.000272890 -0.000071146 -0.000084859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000410948 RMS 0.000144954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000346662 RMS 0.000110574 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 100 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00845 0.01785 0.01814 0.02044 0.02180 Eigenvalues --- 0.02265 0.02441 0.02727 0.02774 0.02965 Eigenvalues --- 0.09676 0.09872 0.11604 0.12699 0.12731 Eigenvalues --- 0.13722 0.15618 0.15759 0.18215 0.19469 Eigenvalues --- 0.20106 0.21294 0.21976 0.23570 0.28385 Eigenvalues --- 0.32067 0.33304 0.33509 0.34464 0.35156 Eigenvalues --- 0.35180 0.35266 0.35373 0.36001 0.37508 Eigenvalues --- 0.39952 0.42376 0.46098 0.48218 0.48536 Eigenvalues --- 0.510891000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.09291424D-05 EMin= 8.44835050D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01298681 RMS(Int)= 0.00017811 Iteration 2 RMS(Cart)= 0.00019135 RMS(Int)= 0.00000435 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000435 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64511 0.00004 0.00000 -0.00003 -0.00003 2.64507 R2 2.64352 0.00003 0.00000 0.00017 0.00017 2.64369 R3 2.04871 -0.00006 0.00000 -0.00013 -0.00013 2.04859 R4 2.58346 -0.00004 0.00000 -0.00023 -0.00023 2.58323 R5 2.65115 0.00004 0.00000 0.00025 0.00026 2.65141 R6 2.67942 -0.00009 0.00000 -0.00040 -0.00040 2.67902 R7 2.06314 -0.00002 0.00000 -0.00015 -0.00015 2.06298 R8 2.07543 -0.00009 0.00000 -0.00001 -0.00001 2.07542 R9 2.07590 0.00000 0.00000 -0.00019 -0.00019 2.07571 R10 2.63191 -0.00005 0.00000 -0.00018 -0.00019 2.63172 R11 2.05430 0.00000 0.00000 0.00000 0.00000 2.05431 R12 2.64461 0.00001 0.00000 0.00011 0.00011 2.64472 R13 2.05244 0.00000 0.00000 -0.00002 -0.00002 2.05242 R14 2.62701 -0.00004 0.00000 -0.00021 -0.00021 2.62680 R15 2.05408 0.00000 0.00000 0.00002 0.00002 2.05410 R16 2.05164 0.00000 0.00000 0.00000 0.00000 2.05164 A1 2.08468 0.00000 0.00000 -0.00002 -0.00002 2.08466 A2 2.11160 0.00003 0.00000 0.00032 0.00032 2.11192 A3 2.08690 -0.00003 0.00000 -0.00030 -0.00030 2.08660 A4 2.17433 0.00017 0.00000 0.00095 0.00093 2.17525 A5 2.09151 -0.00004 0.00000 -0.00014 -0.00015 2.09136 A6 2.01735 -0.00013 0.00000 -0.00079 -0.00081 2.01654 A7 2.06307 0.00022 0.00000 0.00057 0.00057 2.06364 A8 1.84908 -0.00002 0.00000 -0.00017 -0.00017 1.84892 A9 1.94733 0.00024 0.00000 0.00091 0.00091 1.94824 A10 1.95024 -0.00024 0.00000 -0.00073 -0.00073 1.94951 A11 1.90855 -0.00018 0.00000 -0.00102 -0.00102 1.90753 A12 1.90390 0.00019 0.00000 0.00115 0.00115 1.90505 A13 1.90348 0.00001 0.00000 -0.00013 -0.00013 1.90335 A14 2.11123 0.00001 0.00000 0.00015 0.00015 2.11138 A15 2.07638 -0.00001 0.00000 -0.00029 -0.00029 2.07610 A16 2.09558 -0.00001 0.00000 0.00014 0.00014 2.09571 A17 2.08001 -0.00001 0.00000 -0.00014 -0.00014 2.07987 A18 2.10164 0.00000 0.00000 0.00020 0.00020 2.10185 A19 2.10154 0.00001 0.00000 -0.00006 -0.00006 2.10147 A20 2.10421 0.00002 0.00000 0.00008 0.00008 2.10429 A21 2.09585 -0.00001 0.00000 -0.00005 -0.00005 2.09580 A22 2.08312 -0.00001 0.00000 -0.00003 -0.00003 2.08309 A23 2.09472 0.00001 0.00000 0.00009 0.00009 2.09482 A24 2.06732 0.00000 0.00000 0.00002 0.00002 2.06734 A25 2.12114 -0.00001 0.00000 -0.00011 -0.00012 2.12103 D1 -3.13956 0.00009 0.00000 0.00524 0.00524 -3.13431 D2 0.00440 -0.00015 0.00000 -0.00697 -0.00697 -0.00258 D3 0.00094 0.00005 0.00000 0.00599 0.00599 0.00694 D4 -3.13829 -0.00019 0.00000 -0.00622 -0.00622 3.13867 D5 -0.00060 0.00004 0.00000 0.00218 0.00218 0.00158 D6 3.14065 0.00002 0.00000 0.00163 0.00163 -3.14091 D7 -3.14112 0.00008 0.00000 0.00144 0.00144 -3.13968 D8 0.00014 0.00006 0.00000 0.00088 0.00089 0.00102 D9 -0.06283 0.00012 0.00000 0.00000 0.00000 -0.06283 D10 3.07649 0.00035 0.00000 0.01175 0.01175 3.08824 D11 -0.00591 0.00016 0.00000 0.00774 0.00774 0.00183 D12 3.13678 0.00013 0.00000 0.00655 0.00655 -3.13986 D13 3.13783 -0.00006 0.00000 -0.00341 -0.00340 3.13443 D14 -0.00266 -0.00009 0.00000 -0.00460 -0.00459 -0.00725 D15 -3.07815 -0.00023 0.00000 -0.03259 -0.03259 -3.11074 D16 -1.00265 -0.00032 0.00000 -0.03343 -0.03343 -1.03608 D17 1.13354 -0.00032 0.00000 -0.03347 -0.03347 1.10007 D18 -0.00169 0.00005 0.00000 0.00188 0.00188 0.00019 D19 -3.14100 -0.00002 0.00000 -0.00041 -0.00042 -3.14141 D20 3.14025 0.00007 0.00000 0.00244 0.00244 -3.14050 D21 0.00094 0.00000 0.00000 0.00015 0.00015 0.00109 D22 0.00017 -0.00004 0.00000 -0.00113 -0.00113 -0.00096 D23 -3.13879 -0.00006 0.00000 -0.00311 -0.00311 3.14129 D24 3.13948 0.00004 0.00000 0.00116 0.00116 3.14064 D25 0.00052 0.00001 0.00000 -0.00082 -0.00082 -0.00030 D26 0.00363 -0.00007 0.00000 -0.00367 -0.00367 -0.00005 D27 -3.13910 -0.00003 0.00000 -0.00244 -0.00244 -3.14154 D28 -3.14059 -0.00004 0.00000 -0.00171 -0.00171 3.14089 D29 -0.00012 -0.00001 0.00000 -0.00047 -0.00047 -0.00060 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000110 0.000300 YES Maximum Displacement 0.049815 0.001800 NO RMS Displacement 0.012989 0.001200 NO Predicted change in Energy=-2.054465D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.163472 -0.784551 0.406962 2 6 0 0.076837 0.339342 1.205907 3 8 0 1.266290 0.615847 1.820232 4 6 0 2.315593 -0.330719 1.707154 5 6 0 -1.422755 -0.956032 -0.177801 6 6 0 -2.438597 -0.024581 0.022024 7 6 0 -2.188131 1.097037 0.820715 8 6 0 -0.942599 1.281595 1.409621 9 1 0 -0.731354 2.145745 2.031976 10 1 0 -2.970220 1.833534 0.986364 11 1 0 -3.413030 -0.166627 -0.436128 12 1 0 -1.600860 -1.832117 -0.796289 13 1 0 0.611152 -1.523095 0.234599 14 1 0 3.146226 0.071516 2.290272 15 1 0 2.025016 -1.307853 2.115756 16 1 0 2.636146 -0.459041 0.664417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399713 0.000000 3 O 2.450034 1.366986 0.000000 4 C 2.835881 2.390033 1.417677 0.000000 5 C 1.398981 2.416902 3.700528 4.233122 0.000000 6 C 2.429388 2.803823 4.167720 5.053286 1.392647 7 C 2.794783 2.419205 3.628168 4.807056 2.407889 8 C 2.425145 1.403065 2.343292 3.647451 2.785217 9 H 3.398500 2.144448 2.525075 3.939831 3.870681 10 H 3.881741 3.400788 4.486214 5.757025 3.395821 11 H 3.413540 3.889916 5.253519 6.118635 2.156637 12 H 2.147392 3.396864 4.589037 4.884672 1.087094 13 H 1.084065 2.167395 2.741990 2.548587 2.151375 14 H 3.903051 3.266302 2.012807 1.091683 5.293660 15 H 2.825474 2.708593 2.088928 1.098263 4.155877 16 H 2.830212 2.735084 2.089927 1.098417 4.175046 6 7 8 9 10 6 C 0.000000 7 C 1.399524 0.000000 8 C 2.422712 1.390043 0.000000 9 H 3.415392 2.165442 1.085682 0.000000 10 H 2.159899 1.086982 2.143602 2.490643 0.000000 11 H 1.086093 2.162609 3.406929 4.316247 2.494034 12 H 2.153747 3.396989 3.872280 4.957672 4.299999 13 H 3.404659 3.878738 3.414837 4.300381 4.965716 14 H 6.028635 5.627313 4.354116 4.405084 6.497368 15 H 5.094541 5.021079 4.001326 4.419494 6.008013 16 H 5.133657 5.071435 4.048772 4.471597 6.065549 11 12 13 14 15 11 H 0.000000 12 H 2.487475 0.000000 13 H 4.299293 2.459924 0.000000 14 H 7.107306 5.973735 3.632517 0.000000 15 H 6.114478 4.679940 2.363068 1.786121 0.000000 16 H 6.155423 4.687347 2.327564 1.784679 1.788952 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0366969 1.5593988 1.2000315 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1759707918 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.82D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000657 0.001267 0.003278 Rot= 0.999999 -0.000986 0.000585 -0.000027 Ang= -0.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.771271411 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000102465 -0.000194148 0.000325696 2 6 0.000224134 0.000496592 -0.000652158 3 8 -0.000234072 -0.000405017 0.000610155 4 6 0.000118944 0.000145706 -0.000341039 5 6 0.000011307 -0.000009798 -0.000004179 6 6 0.000005270 0.000015578 0.000020795 7 6 -0.000021885 0.000008257 -0.000011580 8 6 -0.000015025 -0.000031190 0.000013325 9 1 0.000017930 -0.000006909 0.000003976 10 1 0.000007383 -0.000002502 0.000008847 11 1 0.000002374 -0.000001355 -0.000011898 12 1 -0.000020715 0.000009750 0.000000363 13 1 0.000010192 -0.000005588 0.000008673 14 1 0.000018880 -0.000014034 0.000015977 15 1 -0.000009595 -0.000008942 0.000007611 16 1 -0.000012658 0.000003601 0.000005436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000652158 RMS 0.000183988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000504939 RMS 0.000081092 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 100 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.99D-05 DEPred=-2.05D-05 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 6.15D-02 DXNew= 6.1328D-01 1.8459D-01 Trust test= 9.67D-01 RLast= 6.15D-02 DXMaxT set to 3.65D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00847 0.01785 0.01821 0.02044 0.02181 Eigenvalues --- 0.02270 0.02443 0.02743 0.02774 0.02996 Eigenvalues --- 0.09674 0.09858 0.11605 0.12701 0.12735 Eigenvalues --- 0.13724 0.15619 0.15758 0.18188 0.19470 Eigenvalues --- 0.20120 0.21298 0.21975 0.23573 0.28518 Eigenvalues --- 0.32093 0.33322 0.33509 0.34466 0.35156 Eigenvalues --- 0.35180 0.35266 0.35374 0.36030 0.37510 Eigenvalues --- 0.39952 0.42379 0.46101 0.48228 0.48537 Eigenvalues --- 0.511401000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.11804233D-07 EMin= 8.47112509D-03 Quartic linear search produced a step of -0.02850. Iteration 1 RMS(Cart)= 0.00040980 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64507 -0.00001 0.00000 0.00003 0.00003 2.64510 R2 2.64369 0.00000 0.00000 -0.00003 -0.00004 2.64365 R3 2.04859 0.00001 0.00000 0.00001 0.00001 2.04860 R4 2.58323 -0.00001 0.00001 0.00000 0.00000 2.58323 R5 2.65141 -0.00001 -0.00001 -0.00007 -0.00008 2.65133 R6 2.67902 0.00001 0.00001 0.00003 0.00004 2.67906 R7 2.06298 0.00002 0.00000 0.00005 0.00006 2.06304 R8 2.07542 0.00001 0.00000 0.00002 0.00002 2.07544 R9 2.07571 -0.00001 0.00001 -0.00005 -0.00004 2.07566 R10 2.63172 0.00000 0.00001 0.00001 0.00001 2.63174 R11 2.05431 0.00000 0.00000 -0.00001 -0.00001 2.05430 R12 2.64472 0.00000 0.00000 -0.00003 -0.00003 2.64469 R13 2.05242 0.00000 0.00000 0.00001 0.00001 2.05243 R14 2.62680 0.00002 0.00001 0.00006 0.00007 2.62687 R15 2.05410 -0.00001 0.00000 -0.00002 -0.00002 2.05408 R16 2.05164 0.00000 0.00000 0.00000 0.00000 2.05164 A1 2.08466 0.00000 0.00000 0.00002 0.00002 2.08468 A2 2.11192 -0.00001 -0.00001 -0.00008 -0.00009 2.11183 A3 2.08660 0.00001 0.00001 0.00006 0.00007 2.08667 A4 2.17525 -0.00010 -0.00003 -0.00034 -0.00036 2.17489 A5 2.09136 0.00001 0.00000 0.00002 0.00002 2.09138 A6 2.01654 0.00009 0.00002 0.00032 0.00035 2.01688 A7 2.06364 -0.00006 -0.00002 -0.00008 -0.00010 2.06354 A8 1.84892 0.00002 0.00000 0.00007 0.00008 1.84899 A9 1.94824 -0.00002 -0.00003 -0.00006 -0.00009 1.94815 A10 1.94951 -0.00001 0.00002 -0.00008 -0.00006 1.94945 A11 1.90753 -0.00001 0.00003 -0.00012 -0.00009 1.90744 A12 1.90505 0.00001 -0.00003 0.00011 0.00008 1.90513 A13 1.90335 0.00001 0.00000 0.00008 0.00008 1.90343 A14 2.11138 -0.00001 0.00000 -0.00004 -0.00005 2.11133 A15 2.07610 0.00002 0.00001 0.00015 0.00015 2.07625 A16 2.09571 -0.00001 0.00000 -0.00010 -0.00011 2.09560 A17 2.07987 0.00001 0.00000 0.00004 0.00005 2.07991 A18 2.10185 -0.00002 -0.00001 -0.00012 -0.00012 2.10172 A19 2.10147 0.00001 0.00000 0.00007 0.00008 2.10155 A20 2.10429 -0.00001 0.00000 -0.00002 -0.00002 2.10427 A21 2.09580 0.00001 0.00000 0.00003 0.00003 2.09584 A22 2.08309 0.00000 0.00000 -0.00001 -0.00001 2.08308 A23 2.09482 0.00000 0.00000 -0.00001 -0.00001 2.09480 A24 2.06734 -0.00001 0.00000 -0.00007 -0.00007 2.06727 A25 2.12103 0.00002 0.00000 0.00008 0.00009 2.12111 D1 -3.13431 -0.00010 -0.00015 -0.00017 -0.00032 -3.13463 D2 -0.00258 0.00008 0.00020 0.00015 0.00035 -0.00223 D3 0.00694 -0.00010 -0.00017 -0.00005 -0.00022 0.00672 D4 3.13867 0.00008 0.00018 0.00027 0.00045 3.13912 D5 0.00158 -0.00003 -0.00006 -0.00003 -0.00009 0.00149 D6 -3.14091 -0.00002 -0.00005 0.00004 -0.00001 -3.14092 D7 -3.13968 -0.00003 -0.00004 -0.00015 -0.00019 -3.13987 D8 0.00102 -0.00001 -0.00003 -0.00008 -0.00010 0.00092 D9 -0.06283 0.00050 0.00000 0.00000 0.00000 -0.06283 D10 3.08824 0.00033 -0.00033 -0.00030 -0.00064 3.08760 D11 0.00183 -0.00008 -0.00022 -0.00019 -0.00041 0.00142 D12 -3.13986 -0.00007 -0.00019 -0.00009 -0.00028 -3.14014 D13 3.13443 0.00008 0.00010 0.00010 0.00020 3.13463 D14 -0.00725 0.00010 0.00013 0.00019 0.00032 -0.00693 D15 -3.11074 0.00001 0.00093 -0.00047 0.00046 -3.11028 D16 -1.03608 0.00000 0.00095 -0.00060 0.00035 -1.03573 D17 1.10007 0.00000 0.00095 -0.00061 0.00035 1.10042 D18 0.00019 -0.00002 -0.00005 -0.00005 -0.00011 0.00008 D19 -3.14141 0.00000 0.00001 -0.00016 -0.00015 -3.14156 D20 -3.14050 -0.00003 -0.00007 -0.00013 -0.00020 -3.14069 D21 0.00109 -0.00001 0.00000 -0.00024 -0.00024 0.00085 D22 -0.00096 0.00002 0.00003 0.00002 0.00005 -0.00091 D23 3.14129 0.00003 0.00009 0.00013 0.00022 3.14151 D24 3.14064 0.00000 -0.00003 0.00013 0.00010 3.14074 D25 -0.00030 0.00001 0.00002 0.00024 0.00027 -0.00003 D26 -0.00005 0.00003 0.00010 0.00010 0.00020 0.00016 D27 -3.14154 0.00002 0.00007 0.00001 0.00007 -3.14146 D28 3.14089 0.00002 0.00005 -0.00001 0.00004 3.14093 D29 -0.00060 0.00001 0.00001 -0.00011 -0.00009 -0.00069 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001477 0.001800 YES RMS Displacement 0.000410 0.001200 YES Predicted change in Energy=-7.339845D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3997 -DE/DX = 0.0 ! ! R2 R(1,5) 1.399 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0841 -DE/DX = 0.0 ! ! R4 R(2,3) 1.367 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4031 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4177 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0917 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0983 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0984 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3926 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0871 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3995 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0861 -DE/DX = 0.0 ! ! R14 R(7,8) 1.39 -DE/DX = 0.0 ! ! R15 R(7,10) 1.087 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0857 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.4424 -DE/DX = 0.0 ! ! A2 A(2,1,13) 121.0042 -DE/DX = 0.0 ! ! A3 A(5,1,13) 119.5535 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.6329 -DE/DX = -0.0001 ! ! A5 A(1,2,8) 119.8258 -DE/DX = 0.0 ! ! A6 A(3,2,8) 115.539 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 118.2376 -DE/DX = -0.0001 ! ! A8 A(3,4,14) 105.9351 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.6258 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.6985 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.2932 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.1515 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.0539 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.9731 -DE/DX = 0.0 ! ! A15 A(1,5,12) 118.9515 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0754 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.1676 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.4269 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.4056 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.5669 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0807 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.3524 -DE/DX = 0.0 ! ! A23 A(2,8,7) 120.0241 -DE/DX = 0.0 ! ! A24 A(2,8,9) 118.45 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.5259 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -179.583 -DE/DX = -0.0001 ! ! D2 D(5,1,2,8) -0.1477 -DE/DX = 0.0001 ! ! D3 D(13,1,2,3) 0.3974 -DE/DX = -0.0001 ! ! D4 D(13,1,2,8) 179.8327 -DE/DX = 0.0001 ! ! D5 D(2,1,5,6) 0.0905 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) -179.9608 -DE/DX = 0.0 ! ! D7 D(13,1,5,6) -179.8902 -DE/DX = 0.0 ! ! D8 D(13,1,5,12) 0.0585 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -3.6 -DE/DX = 0.0005 ! ! D10 D(8,2,3,4) 176.9429 -DE/DX = 0.0003 ! ! D11 D(1,2,8,7) 0.1048 -DE/DX = -0.0001 ! ! D12 D(1,2,8,9) -179.9007 -DE/DX = -0.0001 ! ! D13 D(3,2,8,7) 179.5899 -DE/DX = 0.0001 ! ! D14 D(3,2,8,9) -0.4157 -DE/DX = 0.0001 ! ! D15 D(2,3,4,14) -178.2322 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -59.3627 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 63.0295 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) 0.0109 -DE/DX = 0.0 ! ! D19 D(1,5,6,11) -179.9897 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) -179.9373 -DE/DX = 0.0 ! ! D21 D(12,5,6,11) 0.0622 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.0551 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 179.9825 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) 179.9454 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.017 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) -0.0027 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) -179.9969 -DE/DX = 0.0 ! ! D28 D(10,7,8,2) 179.96 -DE/DX = 0.0 ! ! D29 D(10,7,8,9) -0.0343 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01397855 RMS(Int)= 0.00480230 Iteration 2 RMS(Cart)= 0.00023596 RMS(Int)= 0.00479979 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00479979 Iteration 1 RMS(Cart)= 0.00570998 RMS(Int)= 0.00196074 Iteration 2 RMS(Cart)= 0.00233295 RMS(Int)= 0.00218478 Iteration 3 RMS(Cart)= 0.00095299 RMS(Int)= 0.00238477 Iteration 4 RMS(Cart)= 0.00038928 RMS(Int)= 0.00247984 Iteration 5 RMS(Cart)= 0.00015901 RMS(Int)= 0.00252060 Iteration 6 RMS(Cart)= 0.00006495 RMS(Int)= 0.00253754 Iteration 7 RMS(Cart)= 0.00002653 RMS(Int)= 0.00254452 Iteration 8 RMS(Cart)= 0.00001084 RMS(Int)= 0.00254737 Iteration 9 RMS(Cart)= 0.00000443 RMS(Int)= 0.00254854 Iteration 10 RMS(Cart)= 0.00000181 RMS(Int)= 0.00254902 Iteration 11 RMS(Cart)= 0.00000074 RMS(Int)= 0.00254921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.169572 -0.794319 0.424336 2 6 0 0.073575 0.335188 1.214493 3 8 0 1.256344 0.600852 1.846291 4 6 0 2.318831 -0.326024 1.697893 5 6 0 -1.425342 -0.960945 -0.169278 6 6 0 -2.436364 -0.021428 0.016834 7 6 0 -2.185313 1.102231 0.812435 8 6 0 -0.943147 1.282065 1.409939 9 1 0 -0.732017 2.146699 2.031659 10 1 0 -2.964591 1.843488 0.969833 11 1 0 -3.408239 -0.160059 -0.447768 12 1 0 -1.605083 -1.840238 -0.782714 13 1 0 0.600552 -1.540449 0.264883 14 1 0 3.141222 0.061415 2.302422 15 1 0 2.039371 -1.323772 2.062290 16 1 0 2.646015 -0.404703 0.652234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399735 0.000000 3 O 2.449836 1.367000 0.000000 4 C 2.834325 2.389990 1.417744 0.000000 5 C 1.398964 2.416927 3.700428 4.231818 0.000000 6 C 2.429355 2.803811 4.167762 5.052783 1.392657 7 C 2.794769 2.419210 3.628394 4.807417 2.407905 8 C 2.425119 1.403031 2.343547 3.648200 2.785234 9 H 3.398444 2.144366 2.525388 3.941247 3.870694 10 H 3.881717 3.400776 4.486493 5.757726 3.395836 11 H 3.413476 3.889912 5.253574 6.118067 2.156584 12 H 2.147465 3.396941 4.588938 4.882966 1.087091 13 H 1.084079 2.167368 2.741548 2.545747 2.151411 14 H 3.901390 3.266343 2.012911 1.091737 5.292261 15 H 2.800472 2.708369 2.089010 1.098355 4.137122 16 H 2.851538 2.735146 2.090000 1.098473 4.190494 6 7 8 9 10 6 C 0.000000 7 C 1.399506 0.000000 8 C 2.422711 1.390082 0.000000 9 H 3.415420 2.165523 1.085682 0.000000 10 H 2.159894 1.086973 2.143625 2.490743 0.000000 11 H 1.086101 2.162646 3.406975 4.316348 2.494117 12 H 2.153689 3.396953 3.872294 4.957681 4.299944 13 H 3.404675 3.878739 3.414783 4.300267 4.965706 14 H 6.028286 5.628084 4.355293 4.407233 6.498656 15 H 5.090402 5.029471 4.013896 4.441362 6.022013 16 H 5.136264 5.063422 4.037497 4.452367 6.052614 11 12 13 14 15 11 H 0.000000 12 H 2.487280 0.000000 13 H 4.299274 2.460114 0.000000 14 H 7.106901 5.971747 3.629399 0.000000 15 H 6.109917 4.652186 2.312536 1.786192 0.000000 16 H 6.158235 4.710804 2.371472 1.784829 1.789124 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0366876 1.5596779 1.2000267 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1822151444 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.82D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= -0.000286 -0.005635 0.009024 Rot= 0.999999 0.000187 0.000836 0.000564 Ang= 0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.771278937 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000132526 0.000181487 -0.000334696 2 6 -0.000306507 -0.000547822 0.000848423 3 8 0.000055993 0.000027749 -0.000160395 4 6 0.000005612 -0.000003565 0.000003312 5 6 -0.000005725 0.000017115 -0.000018137 6 6 -0.000026414 -0.000045034 0.000066393 7 6 0.000003937 -0.000012538 0.000049082 8 6 0.000141317 0.000251994 -0.000367052 9 1 0.000019162 0.000022627 -0.000031626 10 1 0.000006391 0.000003153 0.000006530 11 1 0.000013263 0.000025387 -0.000031630 12 1 -0.000008846 0.000005291 0.000002334 13 1 0.000013091 0.000095685 -0.000128183 14 1 -0.000027270 -0.000035524 0.000019910 15 1 0.000252350 0.000093105 0.000153253 16 1 -0.000268878 -0.000079109 -0.000077517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000848423 RMS 0.000190783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000355702 RMS 0.000117649 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 101 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00847 0.01785 0.01821 0.02044 0.02181 Eigenvalues --- 0.02270 0.02443 0.02743 0.02774 0.02998 Eigenvalues --- 0.09674 0.09858 0.11603 0.12699 0.12735 Eigenvalues --- 0.13723 0.15619 0.15758 0.18187 0.19469 Eigenvalues --- 0.20113 0.21295 0.21976 0.23572 0.28515 Eigenvalues --- 0.32087 0.33321 0.33509 0.34466 0.35156 Eigenvalues --- 0.35180 0.35266 0.35374 0.36029 0.37511 Eigenvalues --- 0.39950 0.42379 0.46099 0.48227 0.48538 Eigenvalues --- 0.511401000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.01589925D-05 EMin= 8.47097524D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01290061 RMS(Int)= 0.00017714 Iteration 2 RMS(Cart)= 0.00018972 RMS(Int)= 0.00000367 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000367 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64512 0.00001 0.00000 -0.00002 -0.00002 2.64509 R2 2.64366 0.00001 0.00000 0.00005 0.00005 2.64371 R3 2.04861 -0.00004 0.00000 -0.00007 -0.00007 2.04854 R4 2.58326 0.00000 0.00000 -0.00004 -0.00004 2.58322 R5 2.65134 0.00001 0.00000 0.00006 0.00006 2.65140 R6 2.67915 -0.00004 0.00000 -0.00021 -0.00021 2.67894 R7 2.06308 -0.00002 0.00000 -0.00008 -0.00008 2.06300 R8 2.07559 -0.00010 0.00000 -0.00002 -0.00002 2.07557 R9 2.07581 0.00000 0.00000 -0.00026 -0.00026 2.07556 R10 2.63174 -0.00001 0.00000 -0.00005 -0.00005 2.63169 R11 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R12 2.64468 0.00001 0.00000 0.00004 0.00004 2.64472 R13 2.05243 0.00000 0.00000 -0.00001 -0.00001 2.05243 R14 2.62687 -0.00002 0.00000 -0.00006 -0.00006 2.62682 R15 2.05408 0.00000 0.00000 0.00000 0.00000 2.05408 R16 2.05164 0.00000 0.00000 0.00000 0.00000 2.05164 A1 2.08469 0.00000 0.00000 -0.00004 -0.00004 2.08465 A2 2.11182 0.00001 0.00000 0.00014 0.00014 2.11196 A3 2.08667 -0.00001 0.00000 -0.00009 -0.00009 2.08657 A4 2.17490 0.00008 0.00000 0.00032 0.00030 2.17519 A5 2.09133 -0.00001 0.00000 0.00004 0.00002 2.09136 A6 2.01691 -0.00007 0.00000 -0.00026 -0.00027 2.01663 A7 2.06348 0.00014 0.00000 0.00023 0.00023 2.06371 A8 1.84893 -0.00001 0.00000 -0.00008 -0.00008 1.84885 A9 1.94817 0.00024 0.00000 0.00083 0.00083 1.94900 A10 1.94947 -0.00024 0.00000 -0.00073 -0.00073 1.94874 A11 1.90745 -0.00019 0.00000 -0.00120 -0.00120 1.90625 A12 1.90515 0.00018 0.00000 0.00119 0.00119 1.90634 A13 1.90343 0.00000 0.00000 -0.00001 -0.00001 1.90342 A14 2.11134 0.00000 0.00000 0.00005 0.00005 2.11138 A15 2.07624 0.00000 0.00000 -0.00005 -0.00005 2.07619 A16 2.09560 0.00000 0.00000 0.00000 0.00000 2.09561 A17 2.07990 0.00000 0.00000 -0.00001 -0.00002 2.07988 A18 2.10173 0.00000 0.00000 0.00002 0.00002 2.10175 A19 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A20 2.10426 0.00000 0.00000 0.00001 0.00001 2.10427 A21 2.09583 0.00000 0.00000 0.00000 0.00000 2.09584 A22 2.08309 0.00000 0.00000 -0.00001 -0.00001 2.08308 A23 2.09482 0.00000 0.00000 0.00001 0.00001 2.09482 A24 2.06726 0.00000 0.00000 -0.00002 -0.00002 2.06724 A25 2.12110 0.00000 0.00000 0.00001 0.00001 2.12112 D1 3.13744 0.00017 0.00000 0.00491 0.00491 -3.14084 D2 0.00687 -0.00021 0.00000 -0.00658 -0.00658 0.00030 D3 -0.00543 0.00014 0.00000 0.00582 0.00582 0.00040 D4 -3.13599 -0.00025 0.00000 -0.00566 -0.00566 3.14153 D5 -0.00225 0.00007 0.00000 0.00209 0.00209 -0.00016 D6 3.13985 0.00004 0.00000 0.00161 0.00161 3.14147 D7 3.14060 0.00010 0.00000 0.00119 0.00119 -3.14140 D8 -0.00049 0.00007 0.00000 0.00071 0.00071 0.00023 D9 0.00000 -0.00036 0.00000 0.00000 0.00000 0.00000 D10 3.13099 0.00002 0.00000 0.01105 0.01105 -3.14115 D11 -0.00759 0.00023 0.00000 0.00728 0.00728 -0.00031 D12 3.13541 0.00018 0.00000 0.00623 0.00623 -3.14154 D13 -3.13912 -0.00013 0.00000 -0.00320 -0.00320 3.14087 D14 0.00388 -0.00017 0.00000 -0.00425 -0.00425 -0.00037 D15 -3.11028 -0.00023 0.00000 -0.03242 -0.03242 3.14049 D16 -1.03574 -0.00033 0.00000 -0.03346 -0.03346 -1.06920 D17 1.10043 -0.00032 0.00000 -0.03341 -0.03341 1.06702 D18 -0.00170 0.00007 0.00000 0.00173 0.00173 0.00003 D19 -3.14091 -0.00003 0.00000 -0.00062 -0.00062 -3.14152 D20 3.13938 0.00010 0.00000 0.00221 0.00221 3.14159 D21 0.00017 0.00000 0.00000 -0.00014 -0.00014 0.00004 D22 0.00101 -0.00005 0.00000 -0.00105 -0.00105 -0.00004 D23 -3.13873 -0.00009 0.00000 -0.00287 -0.00287 3.14159 D24 3.14021 0.00004 0.00000 0.00130 0.00130 3.14151 D25 0.00048 0.00001 0.00000 -0.00052 -0.00052 -0.00004 D26 0.00363 -0.00010 0.00000 -0.00345 -0.00345 0.00018 D27 -3.13941 -0.00005 0.00000 -0.00237 -0.00237 3.14140 D28 -3.13980 -0.00006 0.00000 -0.00164 -0.00164 -3.14145 D29 0.00034 -0.00002 0.00000 -0.00056 -0.00056 -0.00022 Item Value Threshold Converged? Maximum Force 0.000328 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.049049 0.001800 NO RMS Displacement 0.012904 0.001200 NO Predicted change in Energy=-2.015476D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.170125 -0.795183 0.425113 2 6 0 0.070509 0.329998 1.222159 3 8 0 1.253077 0.595655 1.854293 4 6 0 2.318608 -0.326429 1.699084 5 6 0 -1.424283 -0.958881 -0.172772 6 6 0 -2.435314 -0.019511 0.013816 7 6 0 -2.185287 1.102158 0.812579 8 6 0 -0.944542 1.279507 1.413696 9 1 0 -0.733525 2.143656 2.036127 10 1 0 -2.963739 1.844650 0.968227 11 1 0 -3.405718 -0.155589 -0.454594 12 1 0 -1.602556 -1.835595 -0.790315 13 1 0 0.600292 -1.540643 0.264201 14 1 0 3.151248 0.077586 2.278119 15 1 0 2.055674 -1.319296 2.088246 16 1 0 2.621923 -0.422083 0.647802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399722 0.000000 3 O 2.449999 1.366980 0.000000 4 C 2.834877 2.390042 1.417633 0.000000 5 C 1.398990 2.416909 3.700518 4.232384 0.000000 6 C 2.429385 2.803819 4.167735 5.053128 1.392629 7 C 2.794801 2.419215 3.628232 4.807476 2.407889 8 C 2.425152 1.403062 2.343355 3.648099 2.785214 9 H 3.398465 2.144380 2.525066 3.940867 3.870674 10 H 3.881748 3.400781 4.486273 5.757684 3.395820 11 H 3.413506 3.889917 5.253542 6.118450 2.156568 12 H 2.147459 3.396910 4.589070 4.883669 1.087091 13 H 1.084041 2.167407 2.741950 2.546727 2.151347 14 H 3.902163 3.266453 2.012728 1.091695 5.293072 15 H 2.827523 2.722343 2.089480 1.098347 4.165597 16 H 2.825656 2.721255 2.089294 1.098337 4.163326 6 7 8 9 10 6 C 0.000000 7 C 1.399527 0.000000 8 C 2.422708 1.390051 0.000000 9 H 3.415423 2.165503 1.085680 0.000000 10 H 2.159914 1.086972 2.143591 2.490717 0.000000 11 H 1.086098 2.162662 3.406963 4.316345 2.494137 12 H 2.153665 3.396945 3.872274 4.957663 4.299940 13 H 3.404620 3.878732 3.414835 4.300331 4.965699 14 H 6.028778 5.628158 4.355151 4.406661 6.498569 15 H 5.114848 5.047426 4.026175 4.446839 6.038170 16 H 5.112695 5.045764 4.025131 4.446290 6.036586 11 12 13 14 15 11 H 0.000000 12 H 2.487272 0.000000 13 H 4.299204 2.459987 0.000000 14 H 7.107453 5.972788 3.630690 0.000000 15 H 6.135719 4.683516 2.343986 1.785389 0.000000 16 H 6.133413 4.681071 2.342076 1.785437 1.788996 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0370122 1.5595551 1.1999667 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1805587317 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.82D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/54323/Gau-28744.chk" B after Tr= 0.000764 0.001489 0.003202 Rot= 0.999999 -0.000982 0.000566 -0.000028 Ang= -0.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760712. 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) = -346.771298963 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004257 -0.000003543 0.000011254 2 6 0.000010495 0.000037764 -0.000007969 3 8 -0.000031656 -0.000036815 0.000004268 4 6 0.000014405 -0.000001756 -0.000021386 5 6 0.000003807 -0.000003316 -0.000004224 6 6 -0.000002844 0.000012935 0.000009321 7 6 0.000002310 0.000006683 0.000003316 8 6 -0.000002462 -0.000001726 -0.000001302 9 1 0.000006655 -0.000000739 0.000003687 10 1 0.000003284 0.000003273 0.000005566 11 1 -0.000000199 0.000005060 -0.000000928 12 1 -0.000008662 0.000006116 -0.000000146 13 1 0.000011025 -0.000002550 0.000002789 14 1 0.000013436 -0.000012000 0.000001051 15 1 -0.000008156 -0.000006579 -0.000004499 16 1 -0.000007181 -0.000002808 -0.000000800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037764 RMS 0.000011254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044924 RMS 0.000010082 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 101 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.00D-05 DEPred=-2.02D-05 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 6.10D-02 DXNew= 6.1328D-01 1.8287D-01 Trust test= 9.94D-01 RLast= 6.10D-02 DXMaxT set to 3.65D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00853 0.01785 0.01822 0.02044 0.02180 Eigenvalues --- 0.02268 0.02443 0.02743 0.02774 0.02994 Eigenvalues --- 0.09672 0.09858 0.11604 0.12700 0.12738 Eigenvalues --- 0.13724 0.15619 0.15758 0.18178 0.19471 Eigenvalues --- 0.20122 0.21295 0.21975 0.23573 0.28541 Eigenvalues --- 0.32094 0.33326 0.33509 0.34467 0.35156 Eigenvalues --- 0.35180 0.35266 0.35374 0.36038 0.37515 Eigenvalues --- 0.39952 0.42379 0.46101 0.48230 0.48538 Eigenvalues --- 0.511651000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.08315197D-08 EMin= 8.53146122D-03 Quartic linear search produced a step of -0.00343. Iteration 1 RMS(Cart)= 0.00016342 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64509 -0.00001 0.00000 0.00001 0.00001 2.64510 R2 2.64371 0.00000 0.00000 -0.00001 -0.00001 2.64369 R3 2.04854 0.00001 0.00000 0.00002 0.00002 2.04856 R4 2.58322 -0.00003 0.00000 -0.00005 -0.00005 2.58317 R5 2.65140 0.00000 0.00000 -0.00002 -0.00002 2.65139 R6 2.67894 0.00001 0.00000 0.00003 0.00003 2.67897 R7 2.06300 0.00001 0.00000 0.00002 0.00002 2.06303 R8 2.07557 0.00000 0.00000 0.00000 0.00000 2.07558 R9 2.07556 0.00000 0.00000 -0.00002 -0.00002 2.07554 R10 2.63169 0.00001 0.00000 0.00002 0.00002 2.63171 R11 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R12 2.64472 0.00000 0.00000 -0.00001 -0.00001 2.64472 R13 2.05243 0.00000 0.00000 0.00000 0.00000 2.05243 R14 2.62682 0.00000 0.00000 0.00001 0.00001 2.62682 R15 2.05408 0.00000 0.00000 0.00000 0.00000 2.05408 R16 2.05164 0.00000 0.00000 0.00000 0.00000 2.05164 A1 2.08465 0.00000 0.00000 0.00000 0.00000 2.08465 A2 2.11196 -0.00001 0.00000 -0.00008 -0.00008 2.11188 A3 2.08657 0.00001 0.00000 0.00008 0.00008 2.08666 A4 2.17519 -0.00004 0.00000 -0.00015 -0.00015 2.17505 A5 2.09136 0.00001 0.00000 0.00003 0.00003 2.09139 A6 2.01663 0.00003 0.00000 0.00012 0.00012 2.01675 A7 2.06371 -0.00003 0.00000 -0.00004 -0.00004 2.06367 A8 1.84885 0.00002 0.00000 0.00008 0.00008 1.84893 A9 1.94900 -0.00001 0.00000 -0.00005 -0.00006 1.94894 A10 1.94874 -0.00001 0.00000 -0.00006 -0.00006 1.94868 A11 1.90625 0.00000 0.00000 0.00000 0.00001 1.90625 A12 1.90634 0.00000 0.00000 0.00003 0.00003 1.90636 A13 1.90342 0.00000 0.00000 0.00000 0.00000 1.90342 A14 2.11138 0.00000 0.00000 -0.00003 -0.00003 2.11136 A15 2.07619 0.00001 0.00000 0.00005 0.00005 2.07624 A16 2.09561 0.00000 0.00000 -0.00002 -0.00002 2.09559 A17 2.07988 0.00000 0.00000 0.00002 0.00002 2.07991 A18 2.10175 -0.00001 0.00000 -0.00004 -0.00004 2.10171 A19 2.10155 0.00000 0.00000 0.00001 0.00001 2.10156 A20 2.10427 0.00000 0.00000 0.00000 0.00000 2.10427 A21 2.09584 0.00000 0.00000 0.00000 0.00000 2.09583 A22 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A23 2.09482 -0.00001 0.00000 -0.00003 -0.00003 2.09480 A24 2.06724 0.00000 0.00000 0.00001 0.00001 2.06725 A25 2.12112 0.00000 0.00000 0.00002 0.00002 2.12114 D1 -3.14084 0.00000 -0.00002 0.00000 -0.00002 -3.14085 D2 0.00030 0.00000 0.00002 -0.00006 -0.00003 0.00026 D3 0.00040 0.00000 -0.00002 0.00003 0.00001 0.00041 D4 3.14153 0.00000 0.00002 -0.00002 0.00000 3.14153 D5 -0.00016 0.00000 -0.00001 0.00002 0.00002 -0.00014 D6 3.14147 0.00000 -0.00001 0.00005 0.00004 3.14151 D7 -3.14140 0.00000 0.00000 -0.00001 -0.00001 -3.14141 D8 0.00023 0.00000 0.00000 0.00002 0.00001 0.00024 D9 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 D10 -3.14115 0.00002 -0.00004 0.00005 0.00002 -3.14114 D11 -0.00031 0.00000 -0.00002 0.00005 0.00003 -0.00028 D12 -3.14154 0.00000 -0.00002 0.00005 0.00003 -3.14152 D13 3.14087 0.00000 0.00001 0.00000 0.00001 3.14088 D14 -0.00037 0.00000 0.00001 0.00000 0.00001 -0.00036 D15 3.14049 0.00000 0.00011 0.00002 0.00013 3.14062 D16 -1.06920 0.00001 0.00011 0.00005 0.00016 -1.06904 D17 1.06702 0.00000 0.00011 -0.00003 0.00008 1.06711 D18 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00004 D19 -3.14152 0.00000 0.00000 -0.00003 -0.00003 -3.14155 D20 3.14159 0.00000 -0.00001 -0.00001 -0.00002 3.14157 D21 0.00004 0.00000 0.00000 -0.00006 -0.00006 -0.00002 D22 -0.00004 0.00000 0.00000 -0.00002 -0.00002 -0.00006 D23 3.14159 0.00000 0.00001 0.00000 0.00001 -3.14159 D24 3.14151 0.00000 0.00000 0.00003 0.00002 3.14154 D25 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00000 D26 0.00018 0.00000 0.00001 -0.00001 0.00000 0.00018 D27 3.14140 0.00000 0.00001 -0.00001 0.00000 3.14140 D28 -3.14145 0.00000 0.00001 -0.00003 -0.00003 -3.14147 D29 -0.00022 0.00000 0.00000 -0.00003 -0.00003 -0.00025 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000580 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-1.066334D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3997 -DE/DX = 0.0 ! ! R2 R(1,5) 1.399 -DE/DX = 0.0 ! ! R3 R(1,13) 1.084 -DE/DX = 0.0 ! ! R4 R(2,3) 1.367 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4031 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4176 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0917 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0983 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0983 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3926 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0871 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3995 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0861 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3901 -DE/DX = 0.0 ! ! R15 R(7,10) 1.087 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0857 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.4416 -DE/DX = 0.0 ! ! A2 A(2,1,13) 121.0065 -DE/DX = 0.0 ! ! A3 A(5,1,13) 119.5519 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.6295 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.826 -DE/DX = 0.0 ! ! A6 A(3,2,8) 115.5446 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.2419 -DE/DX = 0.0 ! ! A8 A(3,4,14) 105.9312 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.6693 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.6545 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.2199 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.225 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.0577 -DE/DX = 0.0 ! ! A14 A(1,5,6) 120.9734 -DE/DX = 0.0 ! ! A15 A(1,5,12) 118.9572 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0694 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.1686 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.4214 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.4099 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.5658 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0826 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.3516 -DE/DX = 0.0 ! ! A23 A(2,8,7) 120.0246 -DE/DX = 0.0 ! ! A24 A(2,8,9) 118.4442 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.5312 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -179.9567 -DE/DX = 0.0 ! ! D2 D(5,1,2,8) 0.017 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) 0.0228 -DE/DX = 0.0 ! ! D4 D(13,1,2,8) 179.9965 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -0.0091 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) 179.9927 -DE/DX = 0.0 ! ! D7 D(13,1,5,6) -179.9889 -DE/DX = 0.0 ! ! D8 D(13,1,5,12) 0.0129 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(8,2,3,4) -179.9748 -DE/DX = 0.0 ! ! D11 D(1,2,8,7) -0.0177 -DE/DX = 0.0 ! ! D12 D(1,2,8,9) -179.9972 -DE/DX = 0.0 ! ! D13 D(3,2,8,7) 179.9583 -DE/DX = 0.0 ! ! D14 D(3,2,8,9) -0.0212 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) 179.9367 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -61.2607 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 61.136 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) 0.0017 -DE/DX = 0.0 ! ! D19 D(1,5,6,11) -179.9961 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.9999 -DE/DX = 0.0 ! ! D21 D(12,5,6,11) 0.002 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.0023 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) -180.0004 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) 179.9955 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.0026 -DE/DX = 0.0 ! ! D26 D(6,7,8,2) 0.0103 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) 179.9892 -DE/DX = 0.0 ! ! D28 D(10,7,8,2) -179.9916 -DE/DX = 0.0 ! ! D29 D(10,7,8,9) -0.0127 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Summary of Optimized Potential Surface Scan 1 2 3 4 5 Eigenvalues -- -346.77132-346.77129-346.77121-346.77108-346.77091 R1 1.39985 1.39975 1.39974 1.39979 1.39977 R2 1.39896 1.39898 1.39891 1.39878 1.39862 R3 1.08414 1.08418 1.08422 1.08428 1.08439 R4 1.36698 1.36699 1.36710 1.36730 1.36758 R5 1.40300 1.40302 1.40294 1.40278 1.40257 R6 1.41757 1.41757 1.41773 1.41799 1.41834 R7 1.09168 1.09170 1.09173 1.09176 1.09184 R8 1.09832 1.09840 1.09842 1.09859 1.09852 R9 1.09832 1.09824 1.09820 1.09800 1.09798 R10 1.39266 1.39265 1.39270 1.39284 1.39299 R11 1.08708 1.08708 1.08708 1.08708 1.08708 R12 1.39950 1.39953 1.39950 1.39939 1.39929 R13 1.08610 1.08610 1.08610 1.08611 1.08612 R14 1.39004 1.39004 1.39011 1.39026 1.39044 R15 1.08697 1.08697 1.08697 1.08697 1.08697 R16 1.08568 1.08568 1.08568 1.08567 1.08567 A1 119.43705 119.43505 119.44014 119.44701 119.45703 A2 121.01075 121.00192 120.98024 120.94631 120.89729 A3 119.55220 119.56302 119.57961 119.60665 119.64566 A4 124.64491 124.61740 124.57943 124.51970 124.42904 A5 119.83096 119.83983 119.84243 119.84803 119.85644 A6 115.52414 115.54100 115.57069 115.61549 115.68609 A7 118.25533 118.22184 118.20010 118.16451 118.11440 A8 105.94424 105.95489 105.96407 105.95731 105.99241 A9 111.65213 111.68820 111.73446 111.79919 111.82617 A10 111.65213 111.61407 111.57210 111.53347 111.49502 A11 109.22506 109.14940 109.07829 109.00506 108.93253 A12 109.22506 109.29536 109.35590 109.40631 109.46167 A13 109.05973 109.05665 109.05375 109.05602 109.05034 A14 120.96982 120.96623 120.95845 120.94501 120.92732 A15 118.97205 118.97107 118.97799 118.99234 119.01040 A16 120.05813 120.06267 120.06346 120.06248 120.06194 A17 119.17502 119.17995 119.18441 119.19415 119.20482 A18 120.41833 120.41819 120.41607 120.40954 120.40287 A19 120.40665 120.40186 120.39952 120.39630 120.39231 A20 120.56468 120.56161 120.56008 120.55679 120.55270 A21 120.08990 120.08666 120.08581 120.08649 120.08583 A22 119.34542 119.35171 119.35406 119.35650 119.36123 A23 120.02247 120.01720 120.01393 120.00766 119.99957 A24 118.43883 118.43662 118.43866 118.44659 118.45217 A25 121.53869 121.54618 121.54740 121.54571 121.54824 D1 180.00000 179.62808 179.24827 178.88687 178.53483 D2 0.00000 0.13498 0.28640 0.44486 0.56065 D3 0.00000 -0.39707 -0.77299 -1.18058 -1.52001 D4 180.00000-179.89016-179.73486-179.62259-179.49420 D5 0.00000 -0.10070 -0.20402 -0.28956 -0.39160 D6 180.00000 179.96018 179.90829 179.86227 179.82234 D7 180.00000 179.92409 179.81694 179.77697 179.66254 D8 0.00000 -0.01504 -0.07076 -0.07120 -0.12351 D9 0.00000 3.59999 7.20000 10.80000 14.40001 D10 180.00000-176.88733-173.79825-170.69859-167.54955 D11 0.00000 -0.08608 -0.18611 -0.30149 -0.36621 D12 180.00000 179.93228 179.83719 179.77206 179.68851 D13 180.00000-179.62373-179.23857-178.87793-178.51210 D14 0.00000 0.39463 0.78473 1.19562 1.54262 D15 180.00000 178.12980 176.29324 174.50543 172.74532 D16 -61.19266 -63.12796 -65.01950 -66.86458 -68.67606 D17 61.19266 59.25191 57.35965 55.53624 53.70900 D18 0.00000 0.01599 0.01842 -0.01293 0.02291 D19 180.00000-179.98386-179.99056-179.97083-179.97177 D20 180.00000 179.95445 179.90490 179.83363 179.80674 D21 0.00000 -0.04540 -0.10408 -0.12427 -0.18794 D22 0.00000 0.03442 0.08491 0.16061 0.17718 D23 180.00000 179.98785-179.99853 179.98988 179.99779 D24 180.00000-179.96573-179.90612-179.88149-179.82814 D25 0.00000 -0.01230 0.01044 -0.05221 -0.00753 D26 0.00000 0.00071 -0.00098 -0.00353 -0.00546 D27 180.00000 179.98177 179.97497 179.92058 179.93809 D28 180.00000-179.95306-179.91815-179.83404-179.82736 D29 0.00000 0.02800 0.05780 0.09007 0.11619 6 7 8 9 10 Eigenvalues -- -346.77068-346.77041-346.77010-346.76976-346.76939 R1 1.39978 1.39981 1.39981 1.39981 1.39986 R2 1.39842 1.39818 1.39793 1.39763 1.39737 R3 1.08450 1.08465 1.08477 1.08490 1.08505 R4 1.36799 1.36821 1.36893 1.36968 1.37018 R5 1.40230 1.40201 1.40165 1.40123 1.40094 R6 1.41878 1.41923 1.41984 1.42041 1.42107 R7 1.09192 1.09197 1.09209 1.09218 1.09227 R8 1.09854 1.09858 1.09853 1.09852 1.09848 R9 1.09788 1.09778 1.09767 1.09757 1.09749 R10 1.39318 1.39342 1.39366 1.39395 1.39423 R11 1.08707 1.08709 1.08707 1.08707 1.08707 R12 1.39914 1.39900 1.39877 1.39854 1.39833 R13 1.08613 1.08612 1.08615 1.08617 1.08618 R14 1.39068 1.39091 1.39127 1.39163 1.39196 R15 1.08697 1.08697 1.08696 1.08696 1.08696 R16 1.08566 1.08568 1.08566 1.08564 1.08566 A1 119.46838 119.48426 119.50075 119.51627 119.53957 A2 120.83609 120.79192 120.69965 120.62121 120.55800 A3 119.69550 119.72377 119.79952 119.86243 119.90235 A4 124.31985 124.20222 124.04583 123.88552 123.72025 A5 119.86936 119.86761 119.88895 119.90793 119.90365 A6 115.76806 115.87080 115.98866 116.11242 116.26485 A7 118.05030 117.95550 117.86467 117.74499 117.63740 A8 106.01796 106.01121 106.06404 106.08588 106.12967 A9 111.86705 111.92097 111.94406 111.98409 112.01283 A10 111.45497 111.44355 111.39205 111.36301 111.33600 A11 108.86475 108.79495 108.74609 108.69519 108.65097 A12 109.50468 109.54092 109.56840 109.58629 109.59334 A13 109.04874 109.04502 109.04319 109.04285 109.03469 A14 120.90336 120.88617 120.84896 120.81536 120.78835 A15 119.03505 119.05192 119.08857 119.12474 119.14692 A16 120.06106 120.06101 120.06140 120.05856 120.06300 A17 119.22161 119.22974 119.25705 119.28128 119.29929 A18 120.39501 120.37838 120.37020 120.35624 120.33957 A19 120.38338 120.39187 120.37274 120.36247 120.36111 A20 120.54704 120.53864 120.53164 120.52141 120.50757 A21 120.08167 120.09877 120.08397 120.07901 120.09025 A22 119.37093 119.36212 119.38381 119.39889 119.40139 A23 119.98707 119.98922 119.96695 119.95076 119.95316 A24 118.46137 118.46834 118.48388 118.49813 118.50694 A25 121.55153 121.54243 121.54914 121.55110 121.53990 D1 178.20484 177.87965 177.60315 177.34570 177.12469 D2 0.68627 0.80132 0.91621 1.01428 1.10644 D3 -1.86455 -2.20352 -2.49772 -2.76600 -2.98602 D4 -179.38312-179.28185-179.18465-179.09742-179.00427 D5 -0.47811 -0.59149 -0.65498 -0.72997 -0.80272 D6 179.78578 179.75253 179.71975 179.69059 179.67638 D7 179.59048 179.49078 179.44497 179.38087 179.30726 D8 -0.14564 -0.16519 -0.18030 -0.19857 -0.21364 D9 18.00002 21.60003 25.20003 28.80004 32.40006 D10 -164.38933-161.21569-157.99538-154.74130-151.44876 D11 -0.44813 -0.49214 -0.57922 -0.63392 -0.67030 D12 179.61810 179.54435 179.47538 179.40968 179.34140 D13 -178.17253-177.80679-177.52549-177.24259-176.97758 D14 1.89370 2.22971 2.52911 2.80100 3.03412 D15 171.12631 169.64552 168.34597 167.29785 166.48206 D16 -70.33897 -71.87882 -73.19236 -74.26671 -75.09329 D17 52.04445 50.53034 49.19367 48.12660 47.29048 D18 0.02581 0.06517 0.04945 0.05788 0.05514 D19 -179.96958-179.89525-179.92496-179.90781-179.87088 D20 179.75923 179.71770 179.67109 179.63341 179.57166 D21 -0.23616 -0.24273 -0.30331 -0.33228 -0.35435 D22 0.21905 0.25216 0.29619 0.33175 0.39093 D23 -179.99995-179.99789-179.98347-179.97196-179.93527 D24 -179.78556-179.78742-179.72941-179.70256-179.68308 D25 -0.00455 -0.03747 -0.00906 -0.00627 -0.00928 D26 -0.00782 -0.03840 -0.03113 -0.04354 -0.08317 D27 179.92385 179.92395 179.91256 179.91150 179.90477 D28 -179.79037-179.79018-179.75342-179.74189-179.75920 D29 0.14130 0.17218 0.19027 0.21315 0.22874 11 12 13 14 15 Eigenvalues -- -346.76901-346.76862-346.76825-346.76790-346.76760 R1 1.39983 1.39979 1.39974 1.39972 1.39958 R2 1.39707 1.39678 1.39651 1.39622 1.39600 R3 1.08518 1.08529 1.08541 1.08553 1.08565 R4 1.37116 1.37222 1.37326 1.37435 1.37553 R5 1.40045 1.39999 1.39956 1.39911 1.39871 R6 1.42161 1.42205 1.42248 1.42279 1.42314 R7 1.09235 1.09242 1.09246 1.09248 1.09248 R8 1.09844 1.09840 1.09831 1.09820 1.09813 R9 1.09742 1.09741 1.09745 1.09755 1.09765 R10 1.39455 1.39488 1.39519 1.39553 1.39580 R11 1.08706 1.08706 1.08705 1.08704 1.08704 R12 1.39807 1.39778 1.39753 1.39723 1.39703 R13 1.08621 1.08623 1.08625 1.08628 1.08629 R14 1.39238 1.39280 1.39320 1.39362 1.39397 R15 1.08696 1.08695 1.08695 1.08695 1.08694 R16 1.08564 1.08564 1.08565 1.08566 1.08567 A1 119.55259 119.56316 119.57612 119.58774 119.59455 A2 120.47821 120.41910 120.35523 120.29689 120.22795 A3 119.96915 120.01774 120.06859 120.11498 120.17649 A4 123.54710 123.37693 123.19682 123.01086 122.79164 A5 119.93020 119.94920 119.96816 119.98643 120.01511 A6 116.39951 116.54211 116.70077 116.87142 117.06697 A7 117.49086 117.34761 117.18656 117.01136 116.77625 A8 106.13442 106.14110 106.13745 106.13088 106.13836 A9 112.06537 112.13534 112.21279 112.29684 112.34771 A10 111.30672 111.28603 111.25907 111.22035 111.18627 A11 108.61418 108.57712 108.56060 108.56781 108.58900 A12 109.59311 109.58017 109.55851 109.53107 109.51752 A13 109.04220 109.03448 109.02425 109.00502 108.97441 A14 120.75099 120.72151 120.68949 120.65885 120.62696 A15 119.18887 119.22453 119.25947 119.29329 119.32804 A16 120.05817 120.05172 120.04863 120.04529 120.04227 A17 119.32933 119.35600 119.38472 119.41357 119.44568 A18 120.32599 120.30437 120.28870 120.27085 120.25079 A19 120.34463 120.33956 120.32645 120.31540 120.30325 A20 120.49298 120.47178 120.45122 120.42928 120.40573 A21 120.08181 120.08922 120.08959 120.09449 120.09791 A22 119.42435 119.43808 119.45825 119.47530 119.49547 A23 119.93475 119.92869 119.92095 119.91541 119.90374 A24 118.52200 118.53361 118.54624 118.56332 118.57937 A25 121.54326 121.53768 121.53277 121.52116 121.51665 D1 176.96801 176.85490 176.79102 176.79147 176.83106 D2 1.15201 1.17511 1.14485 1.08982 1.03821 D3 -3.11099 -3.16121 -3.12138 -2.98163 -2.80394 D4 -178.92699-178.84099-178.76756-178.68328-178.59679 D5 -0.84036 -0.86879 -0.84968 -0.81434 -0.78113 D6 179.67082 179.67594 179.71519 179.76951 179.81911 D7 179.23822 179.14725 179.06299 178.95918 178.85406 D8 -0.25059 -0.30802 -0.37215 -0.45697 -0.54570 D9 36.00004 39.60006 43.19998 46.80003 50.40003 D10 -148.04788-144.58403-141.02172-137.37339-133.69077 D11 -0.68951 -0.67960 -0.63999 -0.57880 -0.52003 D12 179.30682 179.28367 179.28498 179.30135 179.30454 D13 -176.79691-176.64740-176.56234-176.53848-176.54870 D14 3.19942 3.31587 3.36263 3.34168 3.27587 D15 166.10350 166.38528 167.25643 168.84046 170.55913 D16 -75.48464 -75.20522 -74.31379 -72.67881 -70.90166 D17 46.92538 47.23006 48.14430 49.78655 51.53562 D18 0.05908 0.06030 0.04393 0.02312 0.00215 D19 -179.86420-179.83888-179.82869-179.82146-179.80709 D20 179.54347 179.51107 179.47462 179.43488 179.39763 D21 -0.37982 -0.38811 -0.39800 -0.40970 -0.41162 D22 0.41338 0.44523 0.47047 0.49686 0.52446 D23 -179.92716-179.90687-179.88339-179.85675-179.82069 D24 -179.66336-179.65562-179.65696-179.65863-179.66640 D25 -0.00389 -0.00773 -0.01082 -0.01225 -0.01155 D26 -0.09801 -0.13549 -0.17249 -0.21921 -0.26587 D27 179.90577 179.90237 179.90484 179.90427 179.91485 D28 -179.75970-179.78567-179.82085-179.86777-179.92280 D29 0.24408 0.25219 0.25648 0.25571 0.25792 16 17 18 19 20 Eigenvalues -- -346.76734-346.76714-346.76699-346.76687-346.76678 R1 1.39955 1.39942 1.39937 1.39914 1.39894 R2 1.39570 1.39551 1.39523 1.39516 1.39510 R3 1.08578 1.08591 1.08606 1.08619 1.08630 R4 1.37665 1.37763 1.37850 1.37924 1.37988 R5 1.39822 1.39785 1.39739 1.39714 1.39690 R6 1.42334 1.42364 1.42371 1.42401 1.42413 R7 1.09247 1.09246 1.09249 1.09250 1.09255 R8 1.09797 1.09784 1.09790 1.09799 1.09811 R9 1.09789 1.09812 1.09837 1.09853 1.09871 R10 1.39615 1.39639 1.39673 1.39685 1.39698 R11 1.08702 1.08701 1.08701 1.08699 1.08697 R12 1.39673 1.39658 1.39635 1.39632 1.39628 R13 1.08632 1.08634 1.08636 1.08639 1.08641 R14 1.39445 1.39479 1.39523 1.39545 1.39568 R15 1.08694 1.08694 1.08694 1.08693 1.08693 R16 1.08569 1.08571 1.08574 1.08578 1.08583 A1 119.60581 119.61628 119.62049 119.62771 119.63310 A2 120.14022 120.03697 119.90629 119.77983 119.64956 A3 120.25165 120.34267 120.46754 120.58588 120.71019 A4 122.53880 122.25229 121.92492 121.60547 121.28120 A5 120.04496 120.08328 120.12938 120.17629 120.22308 A6 117.29893 117.55905 117.84973 118.13220 118.41794 A7 116.54386 116.27742 115.98505 115.67060 115.37261 A8 106.15221 106.18954 106.26358 106.31952 106.38752 A9 112.37892 112.35312 112.28887 112.18197 112.05571 A10 111.15377 111.11804 111.10745 111.11086 111.13521 A11 108.65411 108.74966 108.83907 108.93320 109.02515 A12 109.48035 109.45528 109.43476 109.42705 109.40572 A13 108.93622 108.89505 108.83339 108.80053 108.76918 A14 120.59001 120.54655 120.50633 120.45998 120.41634 A15 119.36955 119.40738 119.45748 119.49540 119.53308 A16 120.03751 120.04302 120.03296 120.04146 120.04746 A17 119.47862 119.51809 119.55565 119.59759 119.63672 A18 120.22946 120.21563 120.18089 120.17106 120.15328 A19 120.29150 120.26573 120.26273 120.23045 120.20895 A20 120.38753 120.37028 120.35485 120.34142 120.33089 A21 120.10077 120.09256 120.10648 120.09209 120.08854 A22 119.51093 119.53651 119.53816 119.56612 119.58036 A23 119.88582 119.85945 119.82793 119.79243 119.75603 A24 118.61436 118.64594 118.70079 118.73833 118.78729 A25 121.49933 121.49381 121.47009 121.46752 121.45433 D1 176.90092 177.00731 177.11465 177.22816 177.32335 D2 0.94663 0.83191 0.75393 0.66453 0.58131 D3 -2.54724 -2.26114 -2.02231 -1.84361 -1.71075 D4 -178.50153-178.43654-178.38303-178.40724-178.45279 D5 -0.72153 -0.64455 -0.58449 -0.52351 -0.46141 D6 179.90024 179.99075-179.92999-179.87638-179.81878 D7 178.72601 178.62163 178.54754 178.54063 178.56223 D8 -0.65223 -0.74308 -0.79796 -0.81224 -0.79514 D9 54.00000 57.60004 61.20003 64.80004 68.40004 D10 -129.94087-126.13281-122.35978-118.56852-114.80070 D11 -0.43235 -0.33503 -0.27348 -0.20423 -0.15072 D12 179.31832 179.34425 179.33455 179.32534 179.29993 D13 -176.59456-176.68681-176.78023-176.88562-176.98499 D14 3.15611 2.99247 2.82780 2.64395 2.46566 D15 173.15660 175.81485 177.87718 179.36470-179.57590 D16 -68.19912 -65.41560 -63.23379 -61.65641 -60.51331 D17 54.18719 56.87260 58.92082 60.38202 61.41263 D18 -0.02046 -0.04121 -0.06600 -0.07772 -0.08848 D19 -179.78713-179.77149-179.75629-179.73284-179.71604 D20 179.35362 179.31946 179.27573 179.27162 179.26558 D21 -0.41305 -0.41083 -0.41456 -0.38351 -0.36199 D22 0.54240 0.54484 0.55255 0.54346 0.52390 D23 -179.77888-179.74788-179.70915-179.67916-179.64592 D24 -179.69109-179.72501-179.75742-179.80162-179.84875 D25 -0.01236 -0.01773 -0.01912 -0.02424 -0.01857 D26 -0.31645 -0.35722 -0.38334 -0.40292 -0.40462 D27 179.94026 179.97288-179.98023-179.91932-179.84024 D28 -179.99707 179.93387 179.87688 179.81853 179.76434 D29 0.25964 0.26397 0.27998 0.30214 0.32873 21 22 23 24 25 Eigenvalues -- -346.76670-346.76664-346.76658-346.76654-346.76652 R1 1.39872 1.39847 1.39819 1.39791 1.39761 R2 1.39506 1.39512 1.39519 1.39531 1.39545 R3 1.08638 1.08639 1.08640 1.08637 1.08630 R4 1.38043 1.38092 1.38130 1.38160 1.38180 R5 1.39674 1.39670 1.39670 1.39680 1.39697 R6 1.42437 1.42443 1.42455 1.42460 1.42462 R7 1.09257 1.09261 1.09263 1.09265 1.09266 R8 1.09829 1.09845 1.09864 1.09877 1.09888 R9 1.09880 1.09892 1.09896 1.09899 1.09900 R10 1.39707 1.39709 1.39708 1.39702 1.39693 R11 1.08696 1.08695 1.08693 1.08693 1.08692 R12 1.39627 1.39632 1.39639 1.39649 1.39661 R13 1.08643 1.08645 1.08646 1.08648 1.08648 R14 1.39583 1.39594 1.39595 1.39592 1.39584 R15 1.08692 1.08693 1.08692 1.08692 1.08691 R16 1.08587 1.08593 1.08599 1.08606 1.08613 A1 119.63390 119.63827 119.63730 119.63574 119.63630 A2 119.52499 119.41195 119.31187 119.23047 119.15659 A3 120.83375 120.94245 121.04346 121.12658 121.20025 A4 120.98056 120.70395 120.45738 120.23682 120.03535 A5 120.26668 120.30276 120.33561 120.35957 120.37557 A6 118.68322 118.93144 119.15354 119.35701 119.54791 A7 115.09023 114.84184 114.63267 114.47606 114.37053 A8 106.44064 106.48197 106.51549 106.53729 106.55077 A9 111.92558 111.81330 111.70465 111.61447 111.53606 A10 111.17007 111.21768 111.26363 111.31233 111.36264 A11 109.10349 109.16536 109.21801 109.26358 109.29900 A12 109.40121 109.38681 109.38352 109.37197 109.35745 A13 108.74251 108.72172 108.70472 108.69248 108.68742 A14 120.38035 120.34530 120.31990 120.30250 120.28999 A15 119.57171 119.59686 119.62165 119.63791 119.64784 A16 120.04506 120.05529 120.05637 120.05800 120.06107 A17 119.67292 119.70680 119.73354 119.75351 119.76691 A18 120.13801 120.12608 120.11989 120.11314 120.11097 A19 120.18790 120.16593 120.14529 120.13203 120.12080 A20 120.31773 120.30744 120.29748 120.28908 120.28405 A21 120.08373 120.08073 120.07454 120.07252 120.06895 A22 119.59845 119.61182 119.62797 119.63833 119.64678 A23 119.72538 119.69718 119.67460 119.65857 119.64650 A24 118.83147 118.87530 118.91641 118.95957 119.00524 A25 121.44015 121.42389 121.40476 121.37695 121.34270 D1 177.42366 177.51438 177.62266 177.70713 177.76965 D2 0.49591 0.40498 0.30441 0.20594 0.11363 D3 -1.59757 -1.50982 -1.40070 -1.32724 -1.28932 D4 -178.52532-178.61922-178.71896-178.82843-178.94534 D5 -0.39021 -0.31200 -0.21416 -0.11403 -0.01436 D6 -179.77338-179.73103-179.68991-179.65615-179.63373 D7 178.61793 178.69693 178.79189 178.90157 179.02489 D8 -0.76524 -0.72210 -0.68386 -0.64055 -0.59449 D9 72.00003 75.60007 79.20006 82.80005 86.40004 D10 -111.02455-107.25142-103.45023 -99.67377 -95.92450 D11 -0.11137 -0.07586 -0.04190 -0.01600 0.00026 D12 179.26862 179.24066 179.21976 179.18848 179.15488 D13 -177.10903-177.23611-177.39491-177.53908-177.66715 D14 2.27097 2.08041 1.86675 1.66540 1.48747 D15 -179.08294-178.96771-179.10567-179.31175-179.65525 D16 -59.96494 -59.81183 -59.92604 -60.11393 -60.45014 D17 61.85961 61.94072 61.76078 61.52821 61.16592 D18 -0.09914 -0.10909 -0.13756 -0.16684 -0.19793 D19 -179.70505-179.71372-179.72566-179.74926-179.77997 D20 179.28110 179.30727 179.33591 179.37335 179.41986 D21 -0.32481 -0.29736 -0.25220 -0.20907 -0.16218 D22 0.48783 0.44165 0.40274 0.35868 0.31295 D23 -179.62087-179.59704-179.57363-179.54587-179.51872 D24 -179.90645-179.95388 179.99074 179.94102 179.89495 D25 -0.01515 0.00744 0.01437 0.03646 0.06328 D26 -0.38281 -0.34932 -0.31315 -0.26742 -0.21434 D27 -179.74620-179.64795-179.55593-179.45215-179.34867 D28 179.72536 179.68918 179.66333 179.63755 179.61804 D29 0.36198 0.39055 0.42055 0.45283 0.48372 26 27 28 29 30 Eigenvalues -- -346.76650-346.76651-346.76652-346.76655-346.76659 R1 1.39733 1.39710 1.39690 1.39677 1.39669 R2 1.39560 1.39573 1.39584 1.39591 1.39594 R3 1.08623 1.08617 1.08610 1.08603 1.08597 R4 1.38191 1.38191 1.38179 1.38157 1.38124 R5 1.39717 1.39741 1.39768 1.39795 1.39822 R6 1.42464 1.42464 1.42462 1.42455 1.42448 R7 1.09267 1.09267 1.09266 1.09265 1.09262 R8 1.09895 1.09898 1.09899 1.09898 1.09895 R9 1.09899 1.09893 1.09883 1.09873 1.09861 R10 1.39682 1.39671 1.39660 1.39649 1.39640 R11 1.08691 1.08691 1.08691 1.08691 1.08691 R12 1.39673 1.39684 1.39694 1.39703 1.39709 R13 1.08649 1.08649 1.08648 1.08647 1.08646 R14 1.39572 1.39558 1.39544 1.39530 1.39518 R15 1.08691 1.08692 1.08692 1.08693 1.08694 R16 1.08620 1.08626 1.08632 1.08635 1.08638 A1 119.63748 119.64076 119.64964 119.66312 119.67903 A2 119.09295 119.04052 118.99149 118.94307 118.89914 A3 121.26305 121.31262 121.35337 121.38890 121.41741 A4 119.84997 119.66931 119.48219 119.29050 119.09297 A5 120.38426 120.38361 120.37370 120.35708 120.33400 A6 119.72922 119.91332 120.11093 120.31897 120.53889 A7 114.31439 114.31711 114.38329 114.50357 114.67006 A8 106.55769 106.55577 106.54479 106.52798 106.50485 A9 111.46484 111.39920 111.33899 111.28536 111.23936 A10 111.41634 111.48553 111.57029 111.65801 111.74719 A11 109.32759 109.35054 109.36776 109.38146 109.39315 A12 109.33983 109.31490 109.28175 109.24307 109.20027 A13 108.68764 108.68788 108.68932 108.69552 108.70464 A14 120.28323 120.28264 120.28513 120.28952 120.29760 A15 119.65192 119.65038 119.64449 119.63516 119.62272 A16 120.06419 120.06667 120.07028 120.07531 120.07966 A17 119.77353 119.77232 119.76334 119.74801 119.72707 A18 120.11211 120.11604 120.12385 120.13605 120.15112 A19 120.11306 120.11036 120.11156 120.11477 120.12075 A20 120.28205 120.28430 120.29353 120.30903 120.32872 A21 120.06613 120.06449 120.06213 120.05862 120.05507 A22 119.65140 119.65049 119.64325 119.63091 119.61443 A23 119.63896 119.63585 119.63394 119.63220 119.63211 A24 119.05206 119.10679 119.17723 119.25751 119.34253 A25 121.30291 121.25070 121.18144 121.10231 121.01703 D1 177.81450 177.82518 177.79126 177.73121 177.65912 D2 0.01895 -0.05998 -0.11628 -0.17211 -0.22719 D3 -1.26895 -1.28809 -1.36747 -1.47445 -1.58776 D4 -179.06450-179.17325-179.27500-179.37777-179.47407 D5 0.09333 0.19843 0.28996 0.37529 0.45458 D6 -179.61274-179.59706-179.59247-179.59304-179.59935 D7 179.15636 179.29100 179.42827 179.56099 179.68197 D8 -0.54970 -0.50449 -0.45415 -0.40734 -0.37196 D9 90.00007 93.60004 97.20002 100.80000 104.39998 D10 -92.18983 -88.50473 -84.88686 -81.29587 -77.71815 D11 0.01179 0.00343 -0.02334 -0.04384 -0.05855 D12 179.12756 179.07697 178.99969 178.94000 178.90305 D13 -177.78642-177.87657-177.91768-177.92548-177.91406 D14 1.32935 1.19697 1.10536 1.05837 1.04754 D15 179.96420 179.60954 179.30215 179.06738 178.87463 D16 -60.83169 -61.19648 -61.52343 -61.78182 -62.00017 D17 60.77242 60.41040 60.10245 59.87577 59.69926 D18 -0.23556 -0.27946 -0.32293 -0.36114 -0.39450 D19 -179.82092-179.86878-179.91814-179.96843 179.98045 D20 179.46928 179.51518 179.55899 179.60705 179.65968 D21 -0.11607 -0.07414 -0.03622 -0.00024 0.03463 D22 0.26661 0.22235 0.18195 0.14307 0.10594 D23 -179.49503-179.46748-179.43760-179.41780-179.40675 D24 179.85196 179.81169 179.77721 179.75045 179.73111 D25 0.09032 0.12186 0.15766 0.18957 0.21842 D26 -0.15506 -0.08486 -0.00959 0.05842 0.11939 D27 -179.25039-179.13802-179.01255-178.90622-178.82440 D28 179.60757 179.60625 179.61154 179.62117 179.63423 D29 0.51224 0.55310 0.60859 0.65653 0.69044 31 32 33 34 35 Eigenvalues -- -346.76664-346.76671-346.76679-346.76690-346.76702 R1 1.39669 1.39681 1.39702 1.39726 1.39761 R2 1.39591 1.39580 1.39561 1.39539 1.39509 R3 1.08591 1.08585 1.08582 1.08576 1.08573 R4 1.38084 1.38030 1.37968 1.37905 1.37826 R5 1.39850 1.39873 1.39893 1.39911 1.39924 R6 1.42439 1.42426 1.42408 1.42389 1.42363 R7 1.09258 1.09255 1.09253 1.09250 1.09247 R8 1.09889 1.09881 1.09868 1.09854 1.09836 R9 1.09842 1.09818 1.09800 1.09789 1.09781 R10 1.39633 1.39630 1.39631 1.39636 1.39647 R11 1.08692 1.08693 1.08693 1.08694 1.08695 R12 1.39711 1.39707 1.39698 1.39682 1.39662 R13 1.08644 1.08642 1.08640 1.08638 1.08636 R14 1.39509 1.39508 1.39510 1.39518 1.39534 R15 1.08694 1.08696 1.08697 1.08699 1.08700 R16 1.08638 1.08635 1.08629 1.08616 1.08602 A1 119.69912 119.72855 119.76391 119.79067 119.82597 A2 118.85974 118.81542 118.75961 118.73133 118.68398 A3 121.43719 121.45246 121.47332 121.47536 121.48782 A4 118.87765 118.63604 118.37306 118.10583 117.82125 A5 120.30320 120.26318 120.21955 120.17501 120.12728 A6 120.78352 121.06399 121.37058 121.68391 122.02049 A7 114.88557 115.15296 115.42742 115.73527 116.05193 A8 106.47298 106.42935 106.37736 106.30181 106.23738 A9 111.19929 111.16181 111.12697 111.11274 111.10637 A10 111.84329 111.95308 112.07175 112.21017 112.32123 A11 109.40355 109.41011 109.42105 109.42734 109.44061 A12 109.15158 109.08942 109.00993 108.91500 108.81961 A13 108.71623 108.73933 108.77125 108.80467 108.84041 A14 120.30905 120.31996 120.32808 120.34681 120.36071 A15 119.60776 119.59198 119.57638 119.55669 119.53930 A16 120.08305 120.08771 120.09492 120.09552 120.09855 A17 119.69993 119.66512 119.62892 119.58941 119.54693 A18 120.16733 120.18802 120.21085 120.23080 120.25390 A19 120.13179 120.14604 120.15958 120.17934 120.19892 A20 120.35410 120.39033 120.43166 120.46880 120.51551 A21 120.05235 120.04778 120.04256 120.04258 120.03979 A22 119.59146 119.55964 119.52351 119.48647 119.44283 A23 119.63267 119.63039 119.62495 119.62603 119.61993 A24 119.44145 119.56439 119.69494 119.81653 119.94990 A25 120.91724 120.79632 120.67119 120.54891 120.42212 D1 177.57766 177.50191 177.45566 177.45500 177.49379 D2 -0.26840 -0.31536 -0.36787 -0.42208 -0.52285 D3 -1.70977 -1.82095 -1.90686 -1.96235 -1.97276 D4 -179.55583-179.63822-179.73039-179.83944-179.98940 D5 0.52342 0.59024 0.64837 0.69018 0.73949 D6 -179.61182-179.62279-179.63908-179.67036-179.69565 D7 179.79198 179.89476 179.99313-179.90887-179.80931 D8 -0.34327 -0.31827 -0.29432 -0.26941 -0.24445 D9 107.99996 111.59998 115.19997 118.79996 122.39998 D10 -74.16466 -70.60092 -67.00274 -63.35673 -59.62328 D11 -0.08030 -0.08942 -0.07910 -0.05145 0.03734 D12 178.85999 178.83428 178.84176 178.89230 179.00994 D13 -177.88485-177.85292-177.83618-177.85086-177.89377 D14 1.05544 1.07077 1.08468 1.09289 1.07883 D15 178.78016 179.05928 179.79304-179.13996-177.63017 D16 -62.12373 -61.88395 -61.18770 -60.16658 -58.68314 D17 59.62978 59.95000 60.74634 61.89862 63.50288 D18 -0.42752 -0.45753 -0.47857 -0.48095 -0.46664 D19 179.92740 179.86938 179.81346 179.76260 179.71351 D20 179.70837 179.75656 179.81037 179.88154 179.97093 D21 0.06329 0.08347 0.10240 0.12509 0.15109 D22 0.07536 0.04873 0.02720 0.00271 -0.02355 D23 -179.39689-179.40385-179.42103-179.46140-179.52311 D24 179.72057 179.72196 179.73533 179.75928 179.79640 D25 0.24832 0.26938 0.28709 0.29518 0.29684 D26 0.17716 0.22322 0.25004 0.26188 0.23668 D27 -178.74713-178.68693-178.66007-178.67399-178.73098 D28 179.65184 179.67847 179.70112 179.72895 179.73921 D29 0.72755 0.76832 0.79101 0.79308 0.77155 36 37 38 39 40 Eigenvalues -- -346.76719-346.76742-346.76770-346.76804-346.76842 R1 1.39805 1.39848 1.39897 1.39949 1.39997 R2 1.39469 1.39429 1.39384 1.39338 1.39293 R3 1.08570 1.08568 1.08566 1.08564 1.08563 R4 1.37730 1.37619 1.37502 1.37374 1.37260 R5 1.39932 1.39942 1.39947 1.39949 1.39954 R6 1.42343 1.42321 1.42286 1.42254 1.42208 R7 1.09248 1.09250 1.09250 1.09251 1.09247 R8 1.09808 1.09783 1.09764 1.09747 1.09744 R9 1.09787 1.09797 1.09808 1.09825 1.09833 R10 1.39666 1.39688 1.39715 1.39747 1.39777 R11 1.08695 1.08695 1.08696 1.08697 1.08697 R12 1.39632 1.39602 1.39566 1.39531 1.39494 R13 1.08633 1.08631 1.08629 1.08627 1.08624 R14 1.39559 1.39585 1.39615 1.39649 1.39679 R15 1.08701 1.08702 1.08703 1.08704 1.08704 R16 1.08587 1.08571 1.08558 1.08547 1.08533 A1 119.85584 119.87662 119.89013 119.89817 119.90476 A2 118.64004 118.60982 118.58678 118.56907 118.55014 A3 121.50205 121.51157 121.52109 121.53081 121.54338 A4 117.53640 117.28543 117.07101 116.88929 116.71038 A5 120.08506 120.04949 120.01916 119.99527 119.97389 A6 122.35836 122.65514 122.90615 123.11515 123.31569 A7 116.34538 116.62225 116.86981 117.08403 117.28596 A8 106.17307 106.13442 106.11623 106.12627 106.12061 A9 111.12496 111.15399 111.17350 111.20230 111.22025 A10 112.37850 112.38250 112.35014 112.27072 112.21349 A11 109.47256 109.50226 109.54101 109.58378 109.60751 A12 108.71235 108.62817 108.58022 108.56199 108.57155 A13 108.89790 108.95332 108.99198 109.00930 109.02202 A14 120.37599 120.39530 120.41736 120.44059 120.46251 A15 119.52336 119.50252 119.48328 119.46492 119.45004 A16 120.09856 120.09930 120.09578 120.09014 120.08284 A17 119.50782 119.47109 119.43691 119.40482 119.37652 A18 120.26919 120.28861 120.30161 120.31323 120.32070 A19 120.22293 120.24030 120.26142 120.28172 120.30240 A20 120.56033 120.60024 120.63673 120.67047 120.70149 A21 120.04126 120.04194 120.04797 120.05152 120.05780 A22 119.39706 119.35694 119.31476 119.27775 119.24056 A23 119.61015 119.60034 119.59021 119.57821 119.56692 A24 120.07384 120.17826 120.26533 120.32575 120.39127 A25 120.30932 120.21613 120.14022 120.09297 120.03923 D1 177.68181 177.91859 178.14099 178.43070 178.61519 D2 -0.72245 -0.96497 -1.18142 -1.37683 -1.46095 D3 -1.80396 -1.57495 -1.35211 -1.06991 -0.91527 D4 179.79179 179.54149 179.32547 179.12256 179.00858 D5 0.83173 0.93298 1.01474 1.08681 1.09605 D6 -179.69441-179.68349-179.67344-179.67164-179.68474 D7 -179.69760-179.58855-179.50741-179.42774-179.38789 D8 -0.22374 -0.20502 -0.19559 -0.18620 -0.16869 D9 126.00001 129.59998 133.19998 136.79997 140.40002 D10 -55.63459 -51.54783 -47.49883 -43.39905 -39.52104 D11 0.22013 0.45017 0.67041 0.86764 0.97543 D12 179.28286 179.61716 179.92212-179.77031-179.60830 D13 -178.10476-178.37132-178.61094-178.92741-179.10597 D14 0.95796 0.79567 0.64077 0.43464 0.31030 D15 -174.71530-171.86483-169.56840-167.18208-166.23237 D16 -55.75841 -52.87968 -50.53696 -48.07737 -47.09269 D17 66.55674 69.53159 71.91554 74.36152 75.33465 D18 -0.43503 -0.38316 -0.33470 -0.28601 -0.24457 D19 179.65359 179.60310 179.57178 179.53783 179.53215 D20 -179.90585-179.76300-179.64229-179.52281-179.45883 D21 0.18277 0.22326 0.26419 0.30103 0.31789 D22 -0.07180 -0.13580 -0.17995 -0.22634 -0.24359 D23 -179.64600-179.79308-179.91161 179.96114 179.89480 D24 179.83963 179.87792 179.91353 179.94976 179.97966 D25 0.26542 0.22065 0.18187 0.13724 0.11805 D26 0.17784 0.10100 0.01077 -0.06591 -0.12342 D27 -178.88263-179.06567-179.24190-179.42946-179.54178 D28 179.75478 179.76061 179.74438 179.74805 179.73930 D29 0.69430 0.59394 0.49172 0.38450 0.32095 41 42 43 44 45 Eigenvalues -- -346.76882-346.76921-346.76960-346.76996-346.77029 R1 1.40043 1.40088 1.40127 1.40165 1.40200 R2 1.39251 1.39210 1.39172 1.39135 1.39103 R3 1.08563 1.08562 1.08563 1.08564 1.08565 R4 1.37160 1.37066 1.36987 1.36917 1.36860 R5 1.39956 1.39958 1.39963 1.39967 1.39970 R6 1.42157 1.42103 1.42037 1.41978 1.41923 R7 1.09241 1.09233 1.09224 1.09214 1.09203 R8 1.09747 1.09753 1.09761 1.09770 1.09779 R9 1.09838 1.09842 1.09850 1.09853 1.09854 R10 1.39805 1.39833 1.39855 1.39878 1.39898 R11 1.08697 1.08697 1.08697 1.08696 1.08697 R12 1.39459 1.39425 1.39396 1.39367 1.39341 R13 1.08622 1.08620 1.08618 1.08616 1.08614 R14 1.39709 1.39740 1.39766 1.39794 1.39820 R15 1.08705 1.08706 1.08706 1.08707 1.08707 R16 1.08518 1.08502 1.08489 1.08476 1.08463 A1 119.91455 119.92237 119.93863 119.95319 119.96962 A2 118.53448 118.51926 118.50783 118.49220 118.47814 A3 121.54954 121.55719 121.55261 121.55390 121.55171 A4 116.53832 116.37104 116.22626 116.08075 115.94656 A5 119.95354 119.93850 119.91711 119.90134 119.88494 A6 123.50764 123.68926 123.85500 124.01609 124.16683 A7 117.46203 117.62217 117.75369 117.86433 117.96113 A8 106.10402 106.08691 106.07272 106.05277 106.02779 A9 111.23875 111.26231 111.29866 111.32926 111.36528 A10 112.16528 112.11039 112.06027 112.00951 111.96038 A11 109.61873 109.62483 109.61531 109.59704 109.56926 A12 108.59467 108.62916 108.67217 108.72574 108.78537 A13 109.03462 109.04336 109.03867 109.04399 109.05034 A14 120.48212 120.50008 120.51418 120.52560 120.53480 A15 119.43439 119.42062 119.40364 119.39169 119.38092 A16 120.07889 120.07489 120.07826 120.07938 120.08161 A17 119.34706 119.32011 119.29245 119.26819 119.24495 A18 120.33058 120.33938 120.35571 120.36574 120.37481 A19 120.32189 120.34001 120.35133 120.36561 120.37986 A20 120.73586 120.76966 120.80434 120.83873 120.87240 A21 120.06325 120.06787 120.06365 120.06300 120.06288 A22 119.20081 119.16244 119.13199 119.09827 119.06472 A23 119.55276 119.53558 119.52101 119.50243 119.48485 A24 120.46786 120.54438 120.61215 120.69109 120.77163 A25 119.97709 119.91806 119.86511 119.80498 119.74227 D1 178.77157 178.92989 179.07189 179.19978 179.30990 D2 -1.47396 -1.45298 -1.37461 -1.27257 -1.13926 D3 -0.80068 -0.68194 -0.58205 -0.49656 -0.42956 D4 178.95380 178.93519 178.97145 179.03108 179.12129 D5 1.06754 1.02517 0.95597 0.87105 0.77023 D6 -179.71171-179.73787-179.76370-179.79233-179.82363 D7 -179.37344-179.37509-179.40089-179.44213-179.49851 D8 -0.15269 -0.13813 -0.12056 -0.10551 -0.09237 D9 143.99997 147.59993 151.19997 154.79997 158.39997 D10 -35.74490 -32.00133 -28.33402 -24.70602 -21.12936 D11 1.02372 1.03800 0.99650 0.93812 0.85090 D12 -179.52649-179.47303-179.48282-179.50766-179.55592 D13 -179.23972-179.37427-179.48581-179.57372-179.63723 D14 0.21007 0.11471 0.03487 -0.01950 -0.04405 D15 -166.12499-166.29254-166.91880-167.95106-169.32766 D16 -46.97173 -47.12940 -47.75584 -48.80548 -50.21104 D17 75.45079 75.28216 74.64007 73.58307 72.17657 D18 -0.21028 -0.18222 -0.15924 -0.13543 -0.11340 D19 179.54285 179.55860 179.58183 179.61783 179.66085 D20 -179.42600-179.41419-179.43472-179.46748-179.51538 D21 0.32712 0.32663 0.30635 0.28578 0.25887 D22 -0.24198 -0.23422 -0.21982 -0.19943 -0.17490 D23 179.85894 179.83084 179.82544 179.82805 179.84091 D24 -179.99512-179.97503-179.96090-179.95269-179.94915 D25 0.10580 0.09003 0.08436 0.07478 0.06667 D26 -0.16648 -0.19553 -0.20077 -0.20390 -0.19577 D27 -179.61901-179.68775-179.72508-179.76212-179.79319 D28 179.73346 179.73999 179.75438 179.76889 179.78857 D29 0.28093 0.24778 0.23007 0.21067 0.19115 46 47 48 49 50 Eigenvalues -- -346.77059-346.77084-346.77104-346.77119-346.77128 R1 1.40230 1.40256 1.40281 1.40291 1.40304 R2 1.39075 1.39051 1.39027 1.39017 1.39005 R3 1.08565 1.08566 1.08567 1.08567 1.08570 R4 1.36811 1.36771 1.36740 1.36717 1.36703 R5 1.39973 1.39975 1.39977 1.39977 1.39976 R6 1.41874 1.41831 1.41786 1.41772 1.41759 R7 1.09194 1.09186 1.09176 1.09174 1.09169 R8 1.09790 1.09800 1.09811 1.09820 1.09826 R9 1.09854 1.09853 1.09855 1.09846 1.09838 R10 1.39915 1.39930 1.39945 1.39950 1.39960 R11 1.08696 1.08696 1.08696 1.08697 1.08696 R12 1.39317 1.39297 1.39280 1.39270 1.39257 R13 1.08613 1.08612 1.08611 1.08610 1.08609 R14 1.39843 1.39862 1.39880 1.39890 1.39902 R15 1.08707 1.08708 1.08708 1.08708 1.08709 R16 1.08450 1.08439 1.08427 1.08421 1.08415 A1 119.98326 119.99552 120.00785 120.01416 120.02408 A2 118.46601 118.45599 118.43854 118.44168 118.44047 A3 121.55035 121.54824 121.55347 121.54409 121.53542 A4 115.83288 115.73687 115.64298 115.60033 115.55277 A5 119.87135 119.85938 119.85104 119.84163 119.83055 A6 124.29439 124.40273 124.50532 124.55778 124.61662 A7 118.03746 118.10200 118.16550 118.19206 118.22174 A8 106.00618 105.98709 105.96580 105.95876 105.93938 A9 111.40888 111.45635 111.51012 111.55195 111.60040 A10 111.90919 111.85728 111.80861 111.75567 111.70580 A11 109.53156 109.48543 109.43849 109.36596 109.30095 A12 108.85095 108.92141 108.99179 109.07119 109.14887 A13 109.05180 109.05114 109.04412 109.05501 109.06274 A14 120.54297 120.54948 120.55035 120.55832 120.56208 A15 119.37200 119.36484 119.36759 119.35367 119.34688 A16 120.08303 120.08432 120.08122 120.08763 120.09094 A17 119.22505 119.20833 119.19818 119.18406 119.17154 A18 120.38328 120.39006 120.39128 120.40040 120.40475 A19 120.39137 120.40140 120.41042 120.41547 120.42369 A20 120.90109 120.92540 120.94673 120.96034 120.97473 A21 120.06234 120.06206 120.05865 120.06152 120.06329 A22 119.03658 119.01254 118.99462 118.97813 118.96198 A23 119.46989 119.45748 119.44309 119.44024 119.43671 A24 120.84019 120.89788 120.94751 120.98369 121.02465 A25 119.68895 119.64396 119.60899 119.57586 119.53858 D1 179.41992 179.52904 179.63115 179.74622 179.86620 D2 -0.98983 -0.82156 -0.64965 -0.43441 -0.21953 D3 -0.36005 -0.29252 -0.23300 -0.16156 -0.08136 D4 179.23020 179.35687 179.48620 179.65781 179.83291 D5 0.66075 0.54281 0.42171 0.28231 0.14361 D6 -179.85270-179.88168-179.91237-179.94142-179.97012 D7 -179.56623-179.64127-179.71847-179.81284-179.91049 D8 -0.07968 -0.06576 -0.05255 -0.03657 -0.02422 D9 161.99997 165.59998 169.19995 172.79998 176.39995 D10 -17.56994 -14.03150 -10.50451 -7.00977 -3.50969 D11 0.74820 0.62631 0.50116 0.33444 0.16817 D12 -179.60953-179.67286-179.73098-179.83028-179.92316 D13 -179.69821-179.75647-179.80603-179.86336-179.92580 D14 -0.05594 -0.05564 -0.03817 -0.02808 -0.01713 D15 -170.85861-172.51745-174.31826-176.14685-178.08157 D16 -51.77672 -53.47684 -55.31785 -57.21535 -59.21386 D17 70.60759 68.90366 67.05744 65.16616 63.17672 D18 -0.09073 -0.06954 -0.04610 -0.03074 -0.01657 D19 179.71007 179.76386 179.82899 179.87942 179.93384 D20 -179.57363-179.64199-179.70963-179.80537-179.90199 D21 0.22717 0.19141 0.16546 0.10479 0.04841 D22 -0.15054 -0.12520 -0.10178 -0.06882 -0.03457 D23 179.85685 179.87839 179.89938 179.93557 179.96982 D24 -179.95133-179.95858-179.97685-179.97896-179.98497 D25 0.05606 0.04501 0.02431 0.02542 0.01942 D26 -0.17997 -0.15473 -0.12700 -0.08390 -0.04169 D27 -179.82640-179.85936-179.89801-179.92152-179.95174 D28 179.81272 179.84171 179.87185 179.91176 179.95396 D29 0.16628 0.13708 0.10085 0.07414 0.04392 51 52 53 54 55 Eigenvalues -- -346.77131-346.77129-346.77120-346.77106-346.77087 R1 1.40307 1.40304 1.40294 1.40279 1.40258 R2 1.39004 1.39007 1.39016 1.39030 1.39050 R3 1.08568 1.08568 1.08567 1.08567 1.08566 R4 1.36699 1.36703 1.36716 1.36739 1.36771 R5 1.39976 1.39976 1.39976 1.39975 1.39975 R6 1.41753 1.41755 1.41771 1.41798 1.41834 R7 1.09168 1.09170 1.09173 1.09178 1.09185 R8 1.09835 1.09843 1.09848 1.09851 1.09851 R9 1.09833 1.09827 1.09819 1.09809 1.09799 R10 1.39958 1.39956 1.39951 1.39942 1.39931 R11 1.08697 1.08697 1.08697 1.08697 1.08697 R12 1.39258 1.39261 1.39268 1.39280 1.39295 R13 1.08610 1.08610 1.08610 1.08611 1.08612 R14 1.39902 1.39899 1.39892 1.39880 1.39863 R15 1.08709 1.08708 1.08708 1.08708 1.08708 R16 1.08414 1.08416 1.08420 1.08428 1.08438 A1 120.02475 120.02219 120.01702 120.00899 119.99836 A2 118.43654 118.43644 118.44022 118.44706 118.45653 A3 121.53871 121.54136 121.54271 121.54383 121.54486 A4 115.54540 115.55721 115.59338 115.65355 115.73663 A5 119.83135 119.83322 119.83709 119.84309 119.85114 A6 124.62325 124.60949 124.56924 124.50275 124.41119 A7 118.22762 118.22333 118.20056 118.15898 118.10089 A8 105.94081 105.94414 105.95122 105.96246 105.97765 A9 111.65918 111.71775 111.77320 111.82462 111.87178 A10 111.64989 111.59573 111.54191 111.49012 111.44339 A11 109.22429 109.14672 109.07040 108.99614 108.92401 A12 109.22517 109.29829 109.36850 109.43358 109.49142 A13 109.05888 109.05563 109.05322 109.05175 109.05060 A14 120.56088 120.56052 120.55918 120.55674 120.55310 A15 119.34861 119.35024 119.35267 119.35643 119.36174 A16 120.09051 120.08916 120.08782 120.08608 120.08386 A17 119.17314 119.17595 119.18171 119.19089 119.20344 A18 120.40333 120.40231 120.39971 120.39579 120.39079 A19 120.42353 120.42173 120.41852 120.41319 120.40555 A20 120.97542 120.97126 120.96184 120.94691 120.92660 A21 120.06282 120.06236 120.06273 120.06361 120.06470 A22 118.96176 118.96638 118.97543 118.98948 119.00870 A23 119.43446 119.43661 119.44210 119.45094 119.46305 A24 121.02271 121.01228 120.98920 120.95257 120.90234 A25 119.54283 119.55107 119.56852 119.59610 119.63397 D1 179.97406-179.90764-179.78600-179.66315-179.54208 D2 -0.01251 0.19352 0.40114 0.60843 0.81177 D3 -0.02142 0.05786 0.13724 0.21205 0.27966 D4 179.99201-179.84097-179.67562-179.51637-179.36648 D5 0.00967 -0.12371 -0.25795 -0.39404 -0.53044 D6 -179.99552 179.97811 179.95081 179.91975 179.88427 D7 -179.99500 179.91188 179.82124 179.73472 179.65345 D8 -0.00019 0.01370 0.03000 0.04850 0.06816 D9 179.99997-176.40002-172.80001-169.20000-165.59999 D10 -0.01419 3.49335 7.00285 10.51416 14.02801 D11 0.00480 -0.15640 -0.31814 -0.47635 -0.62727 D12 -180.00871 179.91520 179.83486 179.75054 179.66295 D13 -179.98048 179.95449 179.88682 179.82071 179.75909 D14 0.00602 0.02609 0.03982 0.04760 0.04931 D15 -179.98881 178.10065 176.21778 174.39375 172.64364 D16 -61.18066 -63.15083 -65.09126 -66.97002 -68.77221 D17 61.20702 59.23579 57.29329 55.41221 53.60864 D18 0.00091 0.01705 0.03229 0.04826 0.06534 D19 -180.00180-179.94047-179.88102-179.82248-179.76499 D20 -179.99386 179.91448 179.82200 179.73218 179.64763 D21 0.00343 -0.04304 -0.09132 -0.13855 -0.18270 D22 -0.00874 0.01968 0.05009 0.08309 0.11850 D23 -179.99622-179.96617-179.93447-179.90161-179.86815 D24 179.99398 179.97719 179.96339 179.95381 179.94880 D25 0.00650 -0.00866 -0.02117 -0.03090 -0.03784 D26 0.00587 0.05042 0.09367 0.13217 0.16402 D27 -179.98083 179.97987 179.94288 179.90840 179.87752 D28 179.99349-179.96358-179.92161-179.88296-179.84919 D29 0.00679 -0.03412 -0.07241 -0.10673 -0.13569 56 57 58 59 60 Eigenvalues -- -346.77061-346.77032-346.76998-346.76961-346.76922 R1 1.40232 1.40202 1.40168 1.40129 1.40084 R2 1.39075 1.39103 1.39135 1.39170 1.39210 R3 1.08565 1.08564 1.08564 1.08563 1.08563 R4 1.36812 1.36860 1.36917 1.36983 1.37063 R5 1.39974 1.39972 1.39971 1.39968 1.39964 R6 1.41879 1.41929 1.41981 1.42035 1.42093 R7 1.09193 1.09203 1.09214 1.09224 1.09235 R8 1.09850 1.09850 1.09850 1.09850 1.09848 R9 1.09789 1.09778 1.09767 1.09757 1.09749 R10 1.39916 1.39899 1.39879 1.39858 1.39833 R11 1.08697 1.08697 1.08697 1.08698 1.08697 R12 1.39315 1.39338 1.39364 1.39392 1.39425 R13 1.08613 1.08614 1.08616 1.08617 1.08619 R14 1.39843 1.39820 1.39796 1.39769 1.39739 R15 1.08707 1.08707 1.08707 1.08706 1.08705 R16 1.08449 1.08463 1.08478 1.08494 1.08509 A1 119.98571 119.97209 119.95849 119.94514 119.92908 A2 118.46781 118.47975 118.49178 118.50440 118.51867 A3 121.54606 121.54754 121.54892 121.54947 121.55107 A4 115.83937 115.95719 116.08716 116.22923 116.38671 A5 119.86146 119.87433 119.88977 119.90733 119.93173 A6 124.29767 124.16659 124.02101 123.86152 123.68020 A7 118.03013 117.94952 117.85832 117.75309 117.62021 A8 105.99648 106.01903 106.04508 106.07281 106.09931 A9 111.91611 111.96070 112.00842 112.05905 112.10945 A10 111.40282 111.36576 111.32932 111.29527 111.26978 A11 108.85370 108.78534 108.72002 108.66022 108.61209 A12 109.54019 109.57859 109.60596 109.62214 109.62390 A13 109.04954 109.04917 109.04929 109.04791 109.04201 A14 120.54772 120.53994 120.52932 120.51605 120.49974 A15 119.36878 119.37755 119.38792 119.39983 119.41450 A16 120.08154 120.07983 120.07935 120.08006 120.08123 A17 119.21942 119.23872 119.26101 119.28586 119.31510 A18 120.38455 120.37680 120.36756 120.35729 120.34607 A19 120.39571 120.38405 120.37092 120.35628 120.33826 A20 120.90167 120.87349 120.84314 120.81075 120.77469 A21 120.06553 120.06563 120.06460 120.06255 120.05929 A22 119.03279 119.06088 119.09226 119.12669 119.16598 A23 119.47746 119.49250 119.50717 119.52196 119.53558 A24 120.84053 120.77134 120.69773 120.61943 120.53575 A25 119.68113 119.73503 119.79372 119.85698 119.92677 D1 -179.42402-179.30897-179.19507-179.07602-178.93725 D2 1.00289 1.17021 1.30567 1.40927 1.47289 D3 0.34324 0.40914 0.48306 0.56818 0.67319 D4 -179.22984-179.11168-179.01619-178.94653-178.91667 D5 -0.66168 -0.78020 -0.88081 -0.96368 -1.02565 D6 179.84770 179.81561 179.79074 179.76958 179.74789 D7 179.57840 179.51055 179.45113 179.40322 179.37602 D8 0.08777 0.10636 0.12269 0.13648 0.14955 D9 -161.99998-158.39997-154.79996-151.19996-147.59998 D10 17.55186 21.09784 24.67624 28.29345 31.97289 D11 -0.76497 -0.88139 -0.97077 -1.03252 -1.05833 D12 179.57762 179.50583 179.45748 179.43331 179.44317 D13 179.70013 179.63932 179.57184 179.49172 179.38319 D14 0.04273 0.02654 0.00009 -0.04245 -0.11531 D15 170.97837 169.42445 168.02810 166.85309 166.05053 D16 -70.48669 -72.08504 -73.51826 -74.72084 -75.53769 D17 51.89529 50.30164 48.87642 47.68369 46.87688 D18 0.08321 0.10191 0.12142 0.14150 0.16382 D19 -179.71028-179.66077-179.61864-179.58525-179.56225 D20 179.57021 179.50191 179.44522 179.40325 179.38512 D21 -0.22329 -0.26077 -0.29484 -0.32350 -0.34095 D22 0.15426 0.18680 0.21378 0.23601 0.25207 D23 -179.83724-179.81408-179.80214-179.80101-179.81605 D24 179.94773 179.94947 179.95383 179.96277 179.97817 D25 -0.04376 -0.05142 -0.06209 -0.07425 -0.08995 D26 0.18843 0.20490 0.21291 0.21147 0.19699 D27 179.84985 179.82175 179.78859 179.74925 179.69859 D28 -179.81999-179.79422-179.77132-179.75185-179.73549 D29 -0.15857 -0.17738 -0.19564 -0.21408 -0.23389 61 62 63 64 65 Eigenvalues -- -346.76882-346.76843-346.76805-346.76770-346.76742 R1 1.40039 1.39992 1.39945 1.39896 1.39848 R2 1.39252 1.39295 1.39339 1.39384 1.39429 R3 1.08563 1.08563 1.08564 1.08565 1.08567 R4 1.37155 1.37258 1.37372 1.37496 1.37620 R5 1.39960 1.39956 1.39951 1.39946 1.39940 R6 1.42147 1.42202 1.42251 1.42284 1.42319 R7 1.09242 1.09248 1.09251 1.09252 1.09248 R8 1.09843 1.09835 1.09825 1.09811 1.09797 R9 1.09744 1.09744 1.09747 1.09763 1.09783 R10 1.39807 1.39780 1.39751 1.39721 1.39693 R11 1.08697 1.08697 1.08696 1.08696 1.08695 R12 1.39458 1.39490 1.39523 1.39559 1.39591 R13 1.08621 1.08624 1.08626 1.08628 1.08631 R14 1.39708 1.39679 1.39651 1.39618 1.39592 R15 1.08705 1.08704 1.08704 1.08703 1.08702 R16 1.08523 1.08535 1.08545 1.08555 1.08565 A1 119.91952 119.90945 119.90348 119.89384 119.88440 A2 118.53158 118.54585 118.56083 118.58059 118.60299 A3 121.54749 121.54305 121.53382 121.52368 121.51066 A4 116.54832 116.71514 116.88639 117.07301 117.27931 A5 119.94913 119.97074 119.98988 120.01522 120.04170 A6 123.50188 123.31406 123.12339 122.90860 122.66868 A7 117.47251 117.29631 117.10299 116.88120 116.64100 A8 106.11340 106.12264 106.12159 106.12160 106.12501 A9 112.16753 112.22010 112.27837 112.34672 112.38718 A10 111.24843 111.22822 111.20697 111.18114 111.15065 A11 108.57553 108.55527 108.55002 108.57398 108.63220 A12 109.61695 109.60215 109.57872 109.53762 109.50304 A13 109.03354 109.02595 109.01751 108.99170 108.95644 A14 120.48133 120.46104 120.43880 120.41616 120.39326 A15 119.43061 119.44861 119.46563 119.48767 119.50423 A16 120.08328 120.08559 120.09109 120.09243 120.09952 A17 119.34267 119.37246 119.40191 119.43402 119.46657 A18 120.33566 120.32512 120.31415 120.30380 120.29108 A19 120.32115 120.30201 120.28370 120.26210 120.24236 A20 120.74044 120.70672 120.67447 120.63991 120.60647 A21 120.05575 120.05190 120.05018 120.04330 120.04450 A22 119.20373 119.24122 119.27505 119.31623 119.34809 A23 119.55223 119.56545 119.57887 119.59110 119.60070 A24 120.45836 120.38771 120.32712 120.25050 120.18595 A25 119.98722 120.04424 120.09085 120.15425 120.20808 D1 -178.78250-178.61726-178.41003-178.17373-177.89987 D2 1.50368 1.47387 1.38291 1.19843 0.96356 D3 0.79294 0.92355 1.10114 1.33359 1.60063 D4 -178.92088-178.98532-179.10593-179.29425-179.53594 D5 -1.07333 -1.09314 -1.08341 -1.02237 -0.93126 D6 179.72101 179.69977 179.68541 179.68079 179.69721 D7 179.36435 179.38016 179.42033 179.48518 179.58313 D8 0.15869 0.17308 0.18914 0.18834 0.21160 D9 -143.99998-140.40003-136.79997-133.19996-129.59996 D10 35.70265 39.50550 43.41417 47.44759 51.56882 D11 -1.05206 -0.99097 -0.87540 -0.68231 -0.45107 D12 179.48797 179.59594 179.76994-179.94203-179.61803 D13 179.25495 179.10644 178.90409 178.65179 178.34893 D14 -0.20502 -0.30665 -0.45057 -0.60792 -0.81803 D15 165.81111 166.12545 167.20571 169.20907 171.88906 D16 -75.78080 -75.45640 -74.35111 -72.28098 -69.50576 D17 46.64899 46.98662 48.10736 50.17429 52.91047 D18 0.19094 0.22860 0.27482 0.32786 0.38335 D19 -179.54570-179.53967-179.54967-179.56747-179.61616 D20 179.39141 179.43063 179.50119 179.62044 179.75113 D21 -0.34522 -0.33764 -0.32331 -0.27489 -0.24837 D22 0.26259 0.25682 0.23577 0.19190 0.13320 D23 -179.84061-179.89031-179.96339 179.91972 179.77763 D24 179.99926-179.97486-179.93969-179.91273-179.86729 D25 -0.10394 -0.12199 -0.13884 -0.18490 -0.22286 D26 0.16964 0.12588 0.06592 -0.01336 -0.09804 D27 179.63219 179.54102 179.42213 179.24707 179.06873 D28 -179.72802-179.72817-179.73645-179.74315-179.74493 D29 -0.26547 -0.31303 -0.38024 -0.48271 -0.57815 66 67 68 69 70 Eigenvalues -- -346.76719-346.76703-346.76690-346.76680-346.76672 R1 1.39799 1.39761 1.39724 1.39699 1.39681 R2 1.39473 1.39508 1.39540 1.39563 1.39579 R3 1.08569 1.08572 1.08576 1.08580 1.08585 R4 1.37730 1.37824 1.37905 1.37972 1.38031 R5 1.39934 1.39922 1.39909 1.39892 1.39870 R6 1.42334 1.42369 1.42385 1.42404 1.42420 R7 1.09249 1.09248 1.09251 1.09254 1.09257 R8 1.09789 1.09784 1.09792 1.09807 1.09824 R9 1.09810 1.09832 1.09851 1.09867 1.09879 R10 1.39667 1.39650 1.39636 1.39630 1.39629 R11 1.08695 1.08694 1.08693 1.08692 1.08692 R12 1.39627 1.39652 1.39677 1.39693 1.39703 R13 1.08633 1.08635 1.08638 1.08640 1.08642 R14 1.39560 1.39542 1.39525 1.39516 1.39514 R15 1.08701 1.08700 1.08699 1.08698 1.08696 R16 1.08580 1.08595 1.08611 1.08623 1.08631 A1 119.85902 119.83306 119.79840 119.76489 119.73449 A2 118.63989 118.67801 118.72127 118.76704 118.81161 A3 121.49913 121.48675 121.47787 121.46515 121.45050 A4 117.53074 117.79883 118.08109 118.35656 118.61601 A5 120.08027 120.11970 120.16876 120.21430 120.25623 A6 122.36876 122.05189 121.71489 121.39204 121.09107 A7 116.36510 116.07077 115.75602 115.45076 115.16394 A8 106.17139 106.22764 106.29988 106.36509 106.41993 A9 112.38843 112.31927 112.22137 112.09739 111.97473 A10 111.12291 111.10178 111.10771 111.12643 111.15604 A11 108.70641 108.81638 108.90716 108.99945 109.07961 A12 109.46529 109.44441 109.42629 109.41222 109.40181 A13 108.90406 108.85559 108.80880 108.77639 108.74973 A14 120.37577 120.35934 120.34446 120.33217 120.32072 A15 119.52694 119.54283 119.56210 119.57853 119.59422 A16 120.09519 120.09633 120.09244 120.08867 120.08472 A17 119.50565 119.54322 119.58649 119.62538 119.66086 A18 120.27639 120.25944 120.23765 120.21739 120.19718 A19 120.21789 120.19710 120.17540 120.15660 120.14119 A20 120.56174 120.52021 120.47341 120.43092 120.39315 A21 120.03998 120.04378 120.04479 120.04730 120.05040 A22 119.39688 119.43412 119.47967 119.51955 119.55431 A23 119.61268 119.62067 119.62523 119.62951 119.63217 A24 120.07231 119.96199 119.82921 119.69661 119.57274 A25 120.30801 120.40939 120.53677 120.66485 120.78617 D1 -177.67955-177.52525-177.46258-177.46842-177.51812 D2 0.72294 0.53677 0.41447 0.34718 0.30313 D3 1.81891 1.94648 1.97518 1.91856 1.82137 D4 -179.77860-179.99150 179.85224 179.73416 179.64262 D5 -0.83652 -0.75323 -0.68935 -0.63542 -0.58010 D6 179.68952 179.69130 179.67286 179.65083 179.63194 D7 179.67972 179.79026 179.88880 179.99459-179.90169 D8 0.20576 0.23479 0.25100 0.28083 0.31034 D9 -125.99997-122.39997-118.79999-115.19997-111.59998 D10 55.63671 59.57784 63.35760 67.01138 70.59769 D11 -0.21644 -0.04357 0.05755 0.09211 0.09225 D12 -179.25691-179.02229-178.86982-178.82178-178.82924 D13 178.10632 177.93376 177.85569 177.84015 177.85877 D14 -0.93415 -1.04496 -1.07168 -1.07373 -1.06273 D15 174.70449 177.06028 178.85664-179.99018-179.38575 D16 -66.57030 -64.08391 -62.18642 -60.94954 -60.28212 D17 55.75848 58.11705 59.88844 61.00892 61.57639 D18 0.43980 0.47242 0.48827 0.48089 0.45880 D19 -179.65343-179.70761-179.75857-179.80806-179.86063 D20 179.91077-179.97458-179.87586-179.80682-179.75428 D21 -0.18246 -0.15461 -0.12270 -0.09577 -0.07370 D22 0.07123 0.02548 -0.01160 -0.03725 -0.05951 D23 179.63876 179.52272 179.45374 179.41719 179.40488 D24 -179.83559-179.79460-179.76492-179.74848-179.74027 D25 -0.26806 -0.29736 -0.29958 -0.29404 -0.27587 D26 -0.18151 -0.23838 -0.25969 -0.24764 -0.21449 D27 178.85666 178.73569 178.65995 178.65552 178.69363 D28 -179.75180-179.73867-179.72803-179.70495-179.68154 D29 -0.71363 -0.76460 -0.80840 -0.80179 -0.77341 71 72 73 74 75 Eigenvalues -- -346.76666-346.76661-346.76657-346.76654-346.76652 R1 1.39671 1.39671 1.39678 1.39688 1.39707 R2 1.39588 1.39592 1.39591 1.39586 1.39576 R3 1.08591 1.08596 1.08603 1.08609 1.08617 R4 1.38079 1.38122 1.38154 1.38180 1.38191 R5 1.39847 1.39821 1.39794 1.39768 1.39742 R6 1.42435 1.42441 1.42446 1.42450 1.42451 R7 1.09260 1.09262 1.09265 1.09268 1.09268 R8 1.09839 1.09857 1.09873 1.09884 1.09893 R9 1.09888 1.09895 1.09899 1.09899 1.09897 R10 1.39631 1.39638 1.39647 1.39658 1.39670 R11 1.08691 1.08691 1.08691 1.08691 1.08691 R12 1.39709 1.39708 1.39703 1.39696 1.39685 R13 1.08644 1.08645 1.08646 1.08647 1.08648 R14 1.39515 1.39523 1.39533 1.39544 1.39557 R15 1.08695 1.08695 1.08694 1.08693 1.08692 R16 1.08638 1.08639 1.08637 1.08634 1.08628 A1 119.70807 119.68645 119.66868 119.65441 119.64422 A2 118.85563 118.90074 118.94508 118.98890 119.03695 A3 121.43244 121.40831 121.38111 121.35099 121.31262 A4 118.86081 119.07827 119.28532 119.47880 119.66572 A5 120.29335 120.32340 120.34747 120.36657 120.37746 A6 120.81046 120.56421 120.33426 120.12213 119.92355 A7 114.90177 114.69119 114.53127 114.41171 114.34791 A8 106.46869 106.50003 106.52520 106.54128 106.55185 A9 111.85451 111.75387 111.65766 111.56755 111.49055 A10 111.19373 111.23935 111.28983 111.34834 111.40576 A11 109.15534 109.20467 109.24676 109.28128 109.31076 A12 109.39066 109.38664 109.37647 109.36017 109.34497 A13 108.72329 108.70463 108.69535 108.69379 108.68941 A14 120.31018 120.30152 120.29438 120.28849 120.28620 A15 119.60864 119.62005 119.63030 119.64007 119.64502 A16 120.08105 120.07840 120.07531 120.07136 120.06850 A17 119.69234 119.71734 119.73798 119.75445 119.76384 A18 120.17804 120.16080 120.14574 120.13176 120.12144 A19 120.12873 120.12086 120.11522 120.11266 120.11355 A20 120.36057 120.33561 120.31497 120.29927 120.28989 A21 120.05358 120.05613 120.05889 120.06153 120.06400 A22 119.58387 119.60658 119.62481 119.63817 119.64542 A23 119.63361 119.63426 119.63550 119.63610 119.63787 A24 119.45966 119.36015 119.26820 119.18890 119.12327 A25 120.89808 120.99723 121.08846 121.16769 121.23210 D1 -177.59258-177.66107-177.72514-177.77803-177.80480 D2 0.26143 0.22639 0.19402 0.15113 0.09588 D3 1.70271 1.57795 1.46219 1.36542 1.30081 D4 179.55672 179.46541 179.38135 179.29457 179.20149 D5 -0.51708 -0.44902 -0.37973 -0.30371 -0.21795 D6 179.61882 179.60744 179.59581 179.58744 179.59021 D7 -179.79372-179.66844-179.54672-179.42637-179.30266 D8 0.34218 0.38802 0.42882 0.46478 0.50549 D9 -107.99997-104.39999-100.80000 -97.20002 -93.60003 D10 74.15749 77.71778 81.28056 84.86568 88.48964 D11 0.08036 0.05098 0.01691 -0.01011 -0.03061 D12 -178.85905-178.90784-178.97601-179.03816-179.09669 D13 177.89204 177.90678 177.91412 177.90567 177.86466 D14 -1.04736 -1.05204 -1.07880 -1.12237 -1.20143 D15 -179.04320-178.97826-179.13559-179.45458-179.81362 D16 -59.88461 -59.79678 -59.94143 -60.25917 -60.61910 D17 61.88195 61.90735 61.71886 61.37711 60.99789 D18 0.42863 0.39249 0.35320 0.31434 0.27403 D19 -179.91410-179.97008 179.97912 179.92857 179.88136 D20 -179.70792-179.66422-179.62222-179.57634-179.53331 D21 -0.05065 -0.02680 0.00369 0.03790 0.07402 D22 -0.08348 -0.11241 -0.14022 -0.17195 -0.20812 D23 179.40316 179.41434 179.43754 179.45869 179.48638 D24 -179.74093-179.74998-179.76625-179.78626-179.81548 D25 -0.25429 -0.22323 -0.18849 -0.15563 -0.12098 D26 -0.16964 -0.10817 -0.04393 0.02052 0.08687 D27 178.75416 178.83320 178.93021 179.02884 179.13275 D28 -179.65869-179.63705-179.62351-179.61168-179.60891 D29 -0.73489 -0.69568 -0.64938 -0.60336 -0.56303 76 77 78 79 80 Eigenvalues -- -346.76652-346.76653-346.76655-346.76659-346.76664 R1 1.39730 1.39755 1.39782 1.39811 1.39839 R2 1.39564 1.39551 1.39538 1.39527 1.39518 R3 1.08623 1.08629 1.08633 1.08635 1.08635 R4 1.38194 1.38186 1.38167 1.38137 1.38099 R5 1.39719 1.39697 1.39681 1.39673 1.39671 R6 1.42451 1.42451 1.42451 1.42447 1.42440 R7 1.09269 1.09268 1.09266 1.09264 1.09260 R8 1.09898 1.09901 1.09901 1.09896 1.09889 R9 1.09893 1.09888 1.09878 1.09864 1.09848 R10 1.39682 1.39693 1.39702 1.39708 1.39709 R11 1.08692 1.08692 1.08693 1.08693 1.08694 R12 1.39673 1.39661 1.39650 1.39640 1.39633 R13 1.08648 1.08648 1.08647 1.08647 1.08645 R14 1.39569 1.39580 1.39588 1.39591 1.39589 R15 1.08692 1.08692 1.08691 1.08691 1.08691 R16 1.08621 1.08613 1.08605 1.08598 1.08591 A1 119.63731 119.63349 119.63147 119.62952 119.62809 A2 119.09138 119.15052 119.22074 119.31164 119.41918 A3 121.26469 121.20913 121.14073 121.05149 120.94519 A4 119.84923 120.03691 120.24120 120.47293 120.72866 A5 120.38106 120.37733 120.36499 120.34301 120.31282 A6 119.73411 119.54607 119.34835 119.13170 118.89856 A7 114.34063 114.39039 114.49710 114.65752 114.86179 A8 106.55453 106.54965 106.53716 106.51563 106.48210 A9 111.42332 111.36327 111.30806 111.25699 111.21033 A10 111.47040 111.54151 111.62438 111.72301 111.83318 A11 109.33482 109.35359 109.36868 109.38232 109.39432 A12 109.32307 109.29394 109.25656 109.21053 109.15466 A13 108.68735 108.69093 108.69677 108.70123 108.71233 A14 120.28725 120.29190 120.30216 120.32058 120.34601 A15 119.64686 119.64484 119.63749 119.62282 119.60100 A16 120.06531 120.06229 120.05891 120.05465 120.05055 A17 119.76707 119.76420 119.75465 119.73737 119.71274 A18 120.11445 120.11091 120.11053 120.11427 120.12291 A19 120.11727 120.12363 120.13354 120.14706 120.16308 A20 120.28527 120.28470 120.28728 120.29217 120.29983 A21 120.06602 120.06800 120.07092 120.07504 120.07915 A22 119.64828 119.64708 119.64172 119.63279 119.62101 A23 119.64159 119.64781 119.65854 119.67587 119.69827 A24 119.06549 119.01112 118.95929 118.90920 118.86052 A25 121.28672 121.33548 121.37726 121.41070 121.43775 D1 -177.80208-177.76614-177.70387-177.62862-177.54614 D2 0.02215 -0.06767 -0.17203 -0.28288 -0.39318 D3 1.27393 1.29266 1.34108 1.39610 1.46479 D4 179.09815 178.99113 178.87292 178.74184 178.61776 D5 -0.12421 -0.02159 0.08710 0.19384 0.29453 D6 179.60000 179.62043 179.65071 179.68639 179.72747 D7 -179.17960-179.06051-178.93905-178.81350-178.70097 D8 0.54461 0.58151 0.62456 0.67905 0.73197 D9 -90.00005 -86.40007 -82.80004 -79.20006 -75.60007 D10 92.16155 95.88228 99.64309 103.42232 107.20728 D11 -0.03456 -0.02533 -0.00279 0.03022 0.07004 D12 -179.14049-179.17776-179.20691-179.23281-179.26275 D13 177.79217 177.68440 177.55099 177.41134 177.27468 D14 -1.31376 -1.46802 -1.65314 -1.85169 -2.05810 D15 179.79192 179.42480 179.15399 179.06745 179.21123 D16 -61.02042 -61.40137 -61.69240 -61.80405 -61.69214 D17 60.59212 60.22345 59.95920 59.88649 60.05709 D18 0.23802 0.20315 0.17180 0.14684 0.12620 D19 179.83756 179.79695 179.76081 179.73345 179.71692 D20 -179.48503-179.43737-179.38997-179.34352-179.30419 D21 0.11451 0.15643 0.19905 0.24309 0.28654 D22 -0.25054 -0.29707 -0.34837 -0.40206 -0.45270 D23 179.50995 179.53191 179.55029 179.56776 179.58911 D24 -179.85007-179.89081-179.93729-179.98853 179.95674 D25 -0.08958 -0.06184 -0.03863 -0.01871 -0.00145 D26 0.14912 0.20836 0.26401 0.31367 0.35478 D27 179.23467 179.34055 179.44836 179.55776 179.66989 D28 -179.61237-179.62134-179.63509-179.65628-179.68684 D29 -0.52682 -0.48915 -0.45074 -0.41219 -0.37172 81 82 83 84 85 Eigenvalues -- -346.76670-346.76678-346.76687-346.76699-346.76715 R1 1.39865 1.39890 1.39910 1.39928 1.39943 R2 1.39513 1.39509 1.39515 1.39529 1.39547 R3 1.08631 1.08625 1.08616 1.08604 1.08591 R4 1.38050 1.37999 1.37927 1.37851 1.37763 R5 1.39678 1.39687 1.39713 1.39745 1.39783 R6 1.42432 1.42420 1.42403 1.42387 1.42370 R7 1.09258 1.09255 1.09250 1.09247 1.09246 R8 1.09880 1.09871 1.09857 1.09834 1.09812 R9 1.09833 1.09812 1.09797 1.09787 1.09782 R10 1.39706 1.39701 1.39684 1.39663 1.39638 R11 1.08695 1.08696 1.08698 1.08699 1.08701 R12 1.39630 1.39627 1.39634 1.39644 1.39659 R13 1.08643 1.08642 1.08639 1.08637 1.08634 R14 1.39581 1.39571 1.39548 1.39519 1.39485 R15 1.08691 1.08691 1.08692 1.08693 1.08694 R16 1.08585 1.08580 1.08576 1.08572 1.08570 A1 119.62932 119.63124 119.63258 119.62850 119.62307 A2 119.52718 119.64862 119.76910 119.90982 120.04091 A3 120.83622 120.71288 120.59168 120.45629 120.33207 A4 120.99292 121.27749 121.58683 121.92298 122.24320 A5 120.27614 120.23500 120.18255 120.12933 120.07905 A6 118.66277 118.41012 118.14412 117.85052 117.56923 A7 115.09319 115.36758 115.67563 115.97197 116.26851 A8 106.43407 106.37453 106.32628 106.25603 106.19673 A9 111.17177 111.13330 111.10910 111.11148 111.12626 A10 111.94550 112.07528 112.18277 112.28326 112.34671 A11 109.40006 109.40373 109.41594 109.43436 109.45588 A12 109.09052 109.01650 108.94231 108.84394 108.74876 A13 108.74084 108.77423 108.79680 108.83792 108.88671 A14 120.37548 120.40709 120.45062 120.49815 120.54525 A15 119.57345 119.54107 119.50076 119.45598 119.41077 A16 120.04823 120.04866 120.04524 120.04245 120.04061 A17 119.68148 119.64880 119.60376 119.55897 119.51479 A18 120.13500 120.15164 120.16910 120.19114 120.21321 A19 120.18234 120.19845 120.22619 120.24910 120.27138 A20 120.31276 120.32465 120.34225 120.35704 120.37373 A21 120.08237 120.08342 120.08894 120.09431 120.09817 A22 119.60478 119.59169 119.56841 119.54809 119.52738 A23 119.72177 119.74927 119.78349 119.82215 119.85728 A24 118.81685 118.76735 118.73070 118.68583 118.64306 A25 121.45870 121.48142 121.48435 121.49102 121.49903 D1 -177.45361-177.34645-177.23591-177.13323-177.01298 D2 -0.49630 -0.59654 -0.68083 -0.79507 -0.89373 D3 1.57260 1.68062 1.83221 2.02546 2.26685 D4 178.52991 178.43053 178.38729 178.36362 178.38610 D5 0.38597 0.46707 0.53537 0.61814 0.68830 D6 179.77390 179.81856 179.86778 179.94614-179.97895 D7 -178.62721-178.54944-178.52494-178.53587-178.58940 D8 0.76072 0.80205 0.80747 0.79213 0.74335 D9 -72.00003 -68.40009 -64.80002 -61.19999 -57.60000 D10 110.99458 114.79231 118.57710 122.38192 126.18817 D11 0.11421 0.16495 0.21423 0.29483 0.37433 D12 -179.29832-179.33261-179.35270-179.34623-179.34239 D13 177.14172 177.00697 176.88633 176.77982 176.67184 D14 -2.27081 -2.49059 -2.68061 -2.86123 -3.04488 D15 179.34634 179.62412-179.71976-177.76886-175.67387 D16 -61.60065 -61.37572 -60.74734 -58.81532 -56.72208 D17 60.23702 60.56922 61.28558 63.34407 65.55672 D18 0.10547 0.09325 0.07649 0.05964 0.03819 D19 179.71176 179.70982 179.72336 179.73717 179.75242 D20 -179.27955-179.25494-179.25228-179.26441-179.29037 D21 0.32674 0.36163 0.39459 0.41312 0.42386 D22 -0.49168 -0.52966 -0.54856 -0.56619 -0.56466 D23 179.61822 179.65152 179.68224 179.70885 179.74606 D24 179.90222 179.85395 179.80477 179.75648 179.72128 D25 0.01212 0.03512 0.03558 0.03151 0.03200 D26 0.38209 0.40089 0.40362 0.38945 0.35890 D27 179.77867 179.88445 179.95831-179.97983-179.93268 D28 -179.72729-179.77939-179.82599-179.88409-179.95005 D29 -0.33070 -0.29584 -0.27130 -0.25337 -0.24163 86 87 88 89 90 Eigenvalues -- -346.76736-346.76761-346.76792-346.76827-346.76864 R1 1.39956 1.39966 1.39973 1.39979 1.39983 R2 1.39567 1.39593 1.39622 1.39651 1.39680 R3 1.08578 1.08567 1.08560 1.08552 1.08542 R4 1.37665 1.37551 1.37433 1.37317 1.37205 R5 1.39824 1.39868 1.39913 1.39958 1.40002 R6 1.42347 1.42324 1.42291 1.42249 1.42202 R7 1.09246 1.09247 1.09247 1.09246 1.09243 R8 1.09791 1.09766 1.09751 1.09743 1.09740 R9 1.09784 1.09799 1.09814 1.09827 1.09838 R10 1.39610 1.39580 1.39547 1.39516 1.39485 R11 1.08703 1.08704 1.08705 1.08706 1.08707 R12 1.39677 1.39700 1.39727 1.39753 1.39780 R13 1.08631 1.08629 1.08626 1.08624 1.08621 R14 1.39447 1.39405 1.39363 1.39320 1.39277 R15 1.08694 1.08695 1.08695 1.08696 1.08696 R16 1.08568 1.08567 1.08566 1.08566 1.08566 A1 119.61661 119.60792 119.59813 119.58398 119.56849 A2 120.15546 120.24243 120.31816 120.39016 120.45235 A3 120.22545 120.14862 120.08333 120.02579 119.97917 A4 122.53324 122.78473 123.00722 123.20912 123.39254 A5 120.03455 119.99889 119.97142 119.94951 119.93213 A6 117.31358 117.08789 116.88826 116.70829 116.54584 A7 116.53851 116.76929 116.99004 117.17681 117.35302 A8 106.15037 106.13156 106.13789 106.14291 106.14814 A9 111.15904 111.19547 111.22347 111.25623 111.28959 A10 112.36622 112.33298 112.27562 112.20718 112.13532 A11 109.47856 109.51308 109.53865 109.56116 109.57899 A12 108.66865 108.60164 108.57109 108.56274 108.57502 A13 108.93329 108.97853 109.00601 109.02293 109.02740 A14 120.58929 120.62839 120.66350 120.69844 120.73171 A15 119.36732 119.32842 119.28587 119.24833 119.21257 A16 120.04017 120.04020 120.04782 120.05069 120.05346 A17 119.47298 119.43555 119.40102 119.36993 119.34116 A18 120.23367 120.25384 120.27872 120.29810 120.31571 A19 120.29289 120.31030 120.32004 120.33182 120.34303 A20 120.39260 120.41394 120.43749 120.45835 120.47866 A21 120.10038 120.10021 120.09693 120.09494 120.09230 A22 119.50619 119.48494 119.46461 119.44574 119.42811 A23 119.88632 119.90665 119.91915 119.93020 119.93814 A24 118.60620 118.57717 118.56241 118.54536 118.53179 A25 121.50711 121.51600 121.51837 121.52441 121.53007 D1 -176.90780-176.82600-176.80177-176.82647-176.89681 D2 -0.97555 -1.06886 -1.12872 -1.16113 -1.17988 D3 2.52080 2.80584 2.97647 3.07996 3.11277 D4 178.45306 178.56298 178.64952 178.74531 178.82970 D5 0.74628 0.80936 0.84382 0.86015 0.86411 D6 -179.90587-179.81987-179.76518-179.71927-179.68254 D7 -178.68192-178.82283-178.93495-179.04664-179.14543 D8 0.66593 0.54794 0.45605 0.37395 0.30793 D9 -54.00001 -50.40004 -46.80002 -43.20002 -39.60002 D10 129.96326 133.72693 137.40243 141.00416 144.54894 D11 0.44685 0.53692 0.60549 0.65247 0.69000 D12 -179.33240-179.30624-179.29483-179.29089-179.29002 D13 176.58742 176.53083 176.53752 176.59308 176.69304 D14 -3.19184 -3.31233 -3.36280 -3.35028 -3.28698 D15 -173.55589-170.79205-168.74996-167.15860-166.11191 D16 -54.58687 -51.77297 -49.68098 -48.04153 -46.95188 D17 67.79036 70.66579 72.77267 74.40874 75.47680 D18 0.01449 -0.01385 -0.03054 -0.04439 -0.05153 D19 179.76880 179.78198 179.80062 179.81799 179.83525 D20 -179.32897-179.38015-179.41691-179.46034-179.50030 D21 0.42534 0.41569 0.41425 0.40204 0.38648 D22 -0.55099 -0.52668 -0.50186 -0.47392 -0.44836 D23 179.78417 179.82178 179.85855 179.88663 179.90431 D24 179.69485 179.67761 179.66705 179.66375 179.66489 D25 0.03001 0.02607 0.02745 0.02430 0.01756 D26 0.32073 0.26540 0.21450 0.16988 0.12903 D27 -179.90658-179.89616-179.88819-179.88850-179.89157 D28 179.98755 179.91907 179.85637 179.81165 179.77869 D29 -0.23975 -0.24249 -0.24633 -0.24672 -0.24191 91 92 93 94 95 Eigenvalues -- -346.76903-346.76940-346.76976-346.77009-346.77040 R1 1.39984 1.39984 1.39986 1.39981 1.39979 R2 1.39709 1.39739 1.39765 1.39793 1.39818 R3 1.08529 1.08513 1.08494 1.08477 1.08460 R4 1.37108 1.37024 1.36949 1.36889 1.36836 R5 1.40046 1.40090 1.40132 1.40167 1.40203 R6 1.42147 1.42090 1.42035 1.41983 1.41932 R7 1.09237 1.09229 1.09219 1.09210 1.09201 R8 1.09743 1.09749 1.09757 1.09767 1.09778 R9 1.09845 1.09849 1.09850 1.09852 1.09852 R10 1.39454 1.39423 1.39394 1.39365 1.39340 R11 1.08707 1.08708 1.08709 1.08708 1.08709 R12 1.39805 1.39830 1.39852 1.39875 1.39894 R13 1.08619 1.08617 1.08615 1.08614 1.08613 R14 1.39236 1.39196 1.39155 1.39127 1.39096 R15 1.08696 1.08697 1.08698 1.08697 1.08697 R16 1.08566 1.08566 1.08567 1.08567 1.08567 A1 119.55288 119.53588 119.51353 119.50691 119.49377 A2 120.52118 120.59647 120.66807 120.73362 120.79476 A3 119.92591 119.86761 119.81835 119.75943 119.71143 A4 123.57555 123.75506 123.92588 124.06745 124.20608 A5 119.91492 119.89826 119.88537 119.87043 119.85696 A6 116.39019 116.24152 116.09784 115.98855 115.87965 A7 117.51094 117.65198 117.77978 117.87474 117.96933 A8 106.13644 106.11493 106.08628 106.06100 106.03261 A9 111.31319 111.33321 111.35630 111.38658 111.41735 A10 112.08359 112.03863 111.99757 111.95269 111.90873 A11 109.58519 109.58425 109.57556 109.56317 109.54024 A12 108.60120 108.63772 108.68323 108.73962 108.80338 A13 109.03560 109.04697 109.05704 109.05391 109.05527 A14 120.76526 120.79990 120.83724 120.85998 120.88706 A15 119.17701 119.14021 119.10794 119.07477 119.04544 A16 120.05581 120.05833 120.05358 120.06430 120.06682 A17 119.31369 119.28727 119.26183 119.24145 119.22218 A18 120.33208 120.34767 120.35009 120.37510 120.38675 A19 120.35416 120.36501 120.38806 120.38343 120.39106 A20 120.49618 120.51084 120.52316 120.53689 120.54590 A21 120.09031 120.08842 120.08606 120.08464 120.08310 A22 119.41264 119.39994 119.39009 119.37790 119.37055 A23 119.94795 119.95976 119.97180 119.97854 119.98957 A24 118.51884 118.50620 118.48548 118.48848 118.47916 A25 121.53321 121.53403 121.54269 121.53295 121.53126 D1 -177.02990-177.21305-177.41048-177.67353-177.94781 D2 -1.14842 -1.08523 -1.01637 -0.92158 -0.81808 D3 3.02866 2.86131 2.66101 2.40051 2.12269 D4 178.91014 178.98914 179.05512 179.15246 179.25242 D5 0.83085 0.77275 0.71017 0.63864 0.56090 D6 -179.67346-179.68152-179.69428-179.71613-179.74004 D7 -179.22735-179.30106-179.36070-179.43467-179.50883 D8 0.26834 0.24466 0.23485 0.21056 0.19023 D9 -36.00002 -32.40002 -28.80005 -25.20002 -21.60001 D10 147.98485 151.34234 154.68113 157.93327 161.16668 D11 0.69140 0.67108 0.64527 0.59112 0.53111 D12 -179.32001-179.36767-179.41674-179.46722-179.52328 D13 176.86128 177.08213 177.31388 177.59807 177.89292 D14 -3.15013 -2.95662 -2.74814 -2.46027 -2.16148 D15 -165.92701-166.36760-167.25354-168.30586-169.63670 D16 -46.75365 -47.19748 -48.09866 -49.16471 -50.52363 D17 75.66562 75.21874 74.31787 73.23745 71.87099 D18 -0.04887 -0.03855 -0.02529 -0.01798 -0.00998 D19 179.85846 179.88685 179.91435 179.93328 179.95041 D20 -179.54014-179.58012-179.61703-179.65973-179.70598 D21 0.36719 0.34528 0.32260 0.29153 0.25441 D22 -0.41812 -0.38525 -0.35507 -0.32101 -0.28470 D23 179.92395 179.94145 179.94884 179.95692 179.96010 D24 179.67456 179.68936 179.70531 179.72774 179.75491 D25 0.01663 0.01607 0.00923 0.00567 -0.00029 D26 0.09674 0.06889 0.04504 0.03441 0.02414 D27 -179.89150-179.89116-179.89101-179.90543-179.91976 D28 179.75697 179.74442 179.74322 179.75844 179.78108 D29 -0.23126 -0.21563 -0.19282 -0.18140 -0.16283 96 97 98 99 100 Eigenvalues -- -346.77067-346.77089-346.77107-346.77119-346.77127 R1 1.39977 1.39976 1.39972 1.39974 1.39971 R2 1.39840 1.39861 1.39877 1.39889 1.39898 R3 1.08445 1.08431 1.08419 1.08413 1.08407 R4 1.36793 1.36757 1.36733 1.36709 1.36699 R5 1.40233 1.40259 1.40285 1.40294 1.40306 R6 1.41885 1.41842 1.41801 1.41784 1.41768 R7 1.09192 1.09184 1.09177 1.09174 1.09168 R8 1.09789 1.09799 1.09810 1.09819 1.09826 R9 1.09851 1.09850 1.09849 1.09844 1.09842 R10 1.39318 1.39298 1.39280 1.39273 1.39265 R11 1.08709 1.08709 1.08709 1.08709 1.08709 R12 1.39911 1.39926 1.39942 1.39946 1.39952 R13 1.08612 1.08611 1.08610 1.08610 1.08609 R14 1.39069 1.39046 1.39024 1.39015 1.39004 R15 1.08697 1.08697 1.08697 1.08697 1.08698 R16 1.08567 1.08568 1.08567 1.08568 1.08568 A1 119.47981 119.46687 119.46033 119.44688 119.44236 A2 120.85185 120.90791 120.94591 120.98427 121.00418 A3 119.66832 119.62521 119.59376 119.56885 119.55345 A4 124.32774 124.43747 124.53704 124.58020 124.63291 A5 119.84778 119.83829 119.82887 119.82910 119.82585 A6 115.78247 115.69650 115.61746 115.58344 115.53904 A7 118.04376 118.11666 118.19318 118.20885 118.23764 A8 106.00711 105.98342 105.96230 105.94901 105.93506 A9 111.44710 111.48298 111.52591 111.57239 111.62576 A10 111.87010 111.82757 111.79608 111.73928 111.69852 A11 109.50657 109.46360 109.41319 109.35165 109.29315 A12 108.87058 108.94009 109.00403 109.08435 109.15148 A13 109.05653 109.06041 109.05632 109.06127 109.05394 A14 120.91161 120.93415 120.95173 120.96432 120.97307 A15 119.02028 118.99777 118.97937 118.96786 118.95152 A16 120.06764 120.06778 120.06873 120.06775 120.07539 A17 119.20572 119.19172 119.17765 119.17446 119.16757 A18 120.39598 120.40411 120.40611 120.41606 120.42686 A19 120.39829 120.40416 120.41624 120.40948 120.40557 A20 120.55328 120.55799 120.56572 120.56311 120.56691 A21 120.08217 120.08240 120.07690 120.08344 120.08066 A22 119.36423 119.35939 119.35726 119.35339 119.35242 A23 119.99845 120.00882 120.01437 120.02162 120.02408 A24 118.47115 118.46137 118.46318 118.44767 118.45003 A25 121.53037 121.52980 121.52244 121.53071 121.52588 D1 -178.24062-178.56062-178.88877-179.24555-179.58300 D2 -0.70054 -0.56153 -0.43918 -0.27105 -0.14769 D3 1.81231 1.47236 1.09951 0.75075 0.39741 D4 179.35240 179.47145 179.54910 179.72526 179.83272 D5 0.47495 0.37713 0.28179 0.17967 0.09047 D6 -179.77606-179.82051-179.86952-179.91523-179.96082 D7 -179.57735-179.65542-179.70665-179.81669-179.89023 D8 0.17163 0.14694 0.14203 0.08841 0.05849 D9 -18.00001 -14.40003 -10.80008 -7.20002 -3.60005 D10 164.36942 167.52609 170.69154 173.78630 176.94290 D11 0.46007 0.37162 0.30287 0.17926 0.10484 D12 -179.58939-179.67016-179.73954-179.83727-179.90072 D13 178.20413 178.54032 178.88651 179.24317 179.58989 D14 -1.84532 -1.50146 -1.15590 -0.77337 -0.41567 D15 -171.16270-172.81330-174.56791-176.36304-178.23223 D16 -52.08948 -53.78671 -55.59151 -57.44359 -59.36275 D17 70.30053 68.60369 66.80197 64.94898 63.02951 D18 -0.00285 0.00219 0.01577 0.00599 0.01087 D19 179.96478 179.97940 179.99422 179.99699-179.98966 D20 -179.74923-179.79806-179.83128-179.89807-179.93727 D21 0.21840 0.17915 0.14717 0.09293 0.06219 D22 -0.24435 -0.19759 -0.15623 -0.10050 -0.05510 D23 179.96367 179.97344 179.96684 179.99106 179.98250 D24 179.78802 179.82520 179.86532 179.90849 179.94544 D25 -0.00396 -0.00377 -0.01160 0.00006 -0.01697 D26 0.01578 0.01075 -0.00297 0.00795 -0.00268 D27 -179.93321-179.94615-179.95923-179.97499-179.99694 D28 179.80925 179.84095 179.87483 179.91705 179.95999 D29 -0.13975 -0.11596 -0.08142 -0.06589 -0.03427 101 Eigenvalues -- -346.77130 R1 1.39972 R2 1.39899 R3 1.08404 R4 1.36698 R5 1.40306 R6 1.41763 R7 1.09170 R8 1.09835 R9 1.09834 R10 1.39263 R11 1.08709 R12 1.39953 R13 1.08610 R14 1.39005 R15 1.08697 R16 1.08568 A1 119.44162 A2 121.00645 A3 119.55192 A4 124.62949 A5 119.82596 A6 115.54455 A7 118.24189 A8 105.93124 A9 111.66931 A10 111.65449 A11 109.21994 A12 109.22501 A13 109.05769 A14 120.97340 A15 118.95718 A16 120.06942 A17 119.16863 A18 120.42144 A19 120.40994 A20 120.56579 A21 120.08260 A22 119.35160 A23 120.02460 A24 118.44425 A25 121.53115 D1 -179.95668 D2 0.01704 D3 0.02278 D4 179.99650 D5 -0.00915 D6 179.99271 D7 -179.98891 D8 0.01295 D9 -0.00003 D10 -179.97476 D11 -0.01772 D12 -179.99720 D13 179.95832 D14 -0.02116 D15 179.93667 D16 -61.26075 D17 61.13603 D18 0.00174 D19 -179.99609 D20 179.99986 D21 0.00203 D22 -0.00232 D23 -180.00039 D24 179.99551 D25 -0.00256 D26 0.01033 D27 179.98916 D28 -179.99158 D29 -0.01275 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.170125 -0.795183 0.425113 2 6 0 0.070509 0.329998 1.222159 3 8 0 1.253077 0.595655 1.854293 4 6 0 2.318608 -0.326429 1.699084 5 6 0 -1.424283 -0.958881 -0.172772 6 6 0 -2.435314 -0.019511 0.013816 7 6 0 -2.185287 1.102158 0.812579 8 6 0 -0.944542 1.279507 1.413696 9 1 0 -0.733525 2.143656 2.036127 10 1 0 -2.963739 1.844650 0.968227 11 1 0 -3.405718 -0.155589 -0.454594 12 1 0 -1.602556 -1.835595 -0.790315 13 1 0 0.600292 -1.540643 0.264201 14 1 0 3.151248 0.077586 2.278119 15 1 0 2.055674 -1.319296 2.088246 16 1 0 2.621923 -0.422083 0.647802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399722 0.000000 3 O 2.449999 1.366980 0.000000 4 C 2.834877 2.390042 1.417633 0.000000 5 C 1.398990 2.416909 3.700518 4.232384 0.000000 6 C 2.429385 2.803819 4.167735 5.053128 1.392629 7 C 2.794801 2.419215 3.628232 4.807476 2.407889 8 C 2.425152 1.403062 2.343355 3.648099 2.785214 9 H 3.398465 2.144380 2.525066 3.940867 3.870674 10 H 3.881748 3.400781 4.486273 5.757684 3.395820 11 H 3.413506 3.889917 5.253542 6.118450 2.156568 12 H 2.147459 3.396910 4.589070 4.883669 1.087091 13 H 1.084041 2.167407 2.741950 2.546727 2.151347 14 H 3.902163 3.266453 2.012728 1.091695 5.293072 15 H 2.827523 2.722343 2.089480 1.098347 4.165597 16 H 2.825656 2.721255 2.089294 1.098337 4.163326 6 7 8 9 10 6 C 0.000000 7 C 1.399527 0.000000 8 C 2.422708 1.390051 0.000000 9 H 3.415423 2.165503 1.085680 0.000000 10 H 2.159914 1.086972 2.143591 2.490717 0.000000 11 H 1.086098 2.162662 3.406963 4.316345 2.494137 12 H 2.153665 3.396945 3.872274 4.957663 4.299940 13 H 3.404620 3.878732 3.414835 4.300331 4.965699 14 H 6.028778 5.628158 4.355151 4.406661 6.498569 15 H 5.114848 5.047426 4.026175 4.446839 6.038170 16 H 5.112695 5.045764 4.025131 4.446290 6.036586 11 12 13 14 15 11 H 0.000000 12 H 2.487272 0.000000 13 H 4.299204 2.459987 0.000000 14 H 7.107453 5.972788 3.630690 0.000000 15 H 6.135719 4.683516 2.343986 1.785389 0.000000 16 H 6.133413 4.681071 2.342076 1.785437 1.788996 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0370122 1.5595551 1.1999667 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17467 -10.24326 -10.23954 -10.18754 -10.18624 Alpha occ. eigenvalues -- -10.18413 -10.17999 -10.17896 -1.06033 -0.84361 Alpha occ. eigenvalues -- -0.75152 -0.73981 -0.69123 -0.60415 -0.58555 Alpha occ. eigenvalues -- -0.53163 -0.48104 -0.47290 -0.46588 -0.44239 Alpha occ. eigenvalues -- -0.41853 -0.40880 -0.37242 -0.36237 -0.35275 Alpha occ. eigenvalues -- -0.32221 -0.31489 -0.24604 -0.21515 Alpha virt. eigenvalues -- 0.00403 0.01801 0.09142 0.10820 0.13253 Alpha virt. eigenvalues -- 0.14876 0.15680 0.16642 0.16893 0.17369 Alpha virt. eigenvalues -- 0.19112 0.20211 0.25698 0.30467 0.30850 Alpha virt. eigenvalues -- 0.34394 0.36208 0.46878 0.50513 0.52366 Alpha virt. eigenvalues -- 0.52412 0.55502 0.55566 0.58107 0.59663 Alpha virt. eigenvalues -- 0.60392 0.60954 0.61828 0.61898 0.62394 Alpha virt. eigenvalues -- 0.64108 0.66934 0.68580 0.74539 0.76027 Alpha virt. eigenvalues -- 0.83656 0.84316 0.84733 0.85267 0.85877 Alpha virt. eigenvalues -- 0.87022 0.91318 0.92229 0.93970 0.94958 Alpha virt. eigenvalues -- 0.96942 1.02779 1.04872 1.04953 1.09970 Alpha virt. eigenvalues -- 1.10851 1.17746 1.20819 1.25605 1.29170 Alpha virt. eigenvalues -- 1.32731 1.36880 1.42594 1.44499 1.45903 Alpha virt. eigenvalues -- 1.46145 1.49601 1.51729 1.52870 1.68776 Alpha virt. eigenvalues -- 1.76670 1.82186 1.83217 1.87675 1.89762 Alpha virt. eigenvalues -- 1.96180 1.96991 1.98119 2.01808 2.07084 Alpha virt. eigenvalues -- 2.08877 2.10313 2.14160 2.15451 2.15736 Alpha virt. eigenvalues -- 2.23532 2.24330 2.27466 2.31374 2.35410 Alpha virt. eigenvalues -- 2.36998 2.51779 2.54614 2.59441 2.62626 Alpha virt. eigenvalues -- 2.66518 2.67293 2.73237 2.74640 2.78755 Alpha virt. eigenvalues -- 2.88897 2.98860 3.17235 3.42697 4.05288 Alpha virt. eigenvalues -- 4.09513 4.12020 4.20304 4.30696 4.34486 Alpha virt. eigenvalues -- 4.44001 4.74293 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.095671 0.477734 -0.061623 -0.006576 0.503026 -0.037162 2 C 0.477734 4.503847 0.278344 -0.042910 0.001635 -0.039317 3 O -0.061623 0.278344 8.200730 0.249604 0.003829 0.000191 4 C -0.006576 -0.042910 0.249604 4.892499 0.000282 0.000006 5 C 0.503026 0.001635 0.003829 0.000282 4.856408 0.558172 6 C -0.037162 -0.039317 0.000191 0.000006 0.558172 4.863859 7 C -0.040180 -0.012657 0.003060 -0.000134 -0.026205 0.541736 8 C -0.071568 0.541456 -0.054289 0.004221 -0.037759 -0.037859 9 H 0.007568 -0.037772 -0.000020 -0.000214 -0.000001 0.005043 10 H 0.000507 0.004313 -0.000060 0.000003 0.005012 -0.043881 11 H 0.005062 0.000617 0.000002 0.000000 -0.043159 0.360032 12 H -0.039963 0.003192 -0.000051 -0.000008 0.356617 -0.041635 13 H 0.353738 -0.046957 -0.007989 0.006235 -0.040812 0.004500 14 H 0.000258 0.003215 -0.033754 0.386222 0.000001 0.000000 15 H 0.004683 -0.004312 -0.035644 0.362420 -0.000154 -0.000007 16 H 0.004713 -0.004336 -0.035658 0.362397 -0.000155 -0.000007 7 8 9 10 11 12 1 C -0.040180 -0.071568 0.007568 0.000507 0.005062 -0.039963 2 C -0.012657 0.541456 -0.037772 0.004313 0.000617 0.003192 3 O 0.003060 -0.054289 -0.000020 -0.000060 0.000002 -0.000051 4 C -0.000134 0.004221 -0.000214 0.000003 0.000000 -0.000008 5 C -0.026205 -0.037759 -0.000001 0.005012 -0.043159 0.356617 6 C 0.541736 -0.037859 0.005043 -0.043881 0.360032 -0.041635 7 C 4.848888 0.541739 -0.043557 0.358722 -0.043586 0.004704 8 C 0.541739 4.971540 0.345304 -0.041313 0.004610 0.000777 9 H -0.043557 0.345304 0.594277 -0.006499 -0.000154 0.000015 10 H 0.358722 -0.041313 -0.006499 0.599783 -0.005554 -0.000202 11 H -0.043586 0.004610 -0.000154 -0.005554 0.603460 -0.005584 12 H 0.004704 0.000777 0.000015 -0.000202 -0.005584 0.599920 13 H 0.000498 0.004669 -0.000162 0.000015 -0.000171 -0.005876 14 H 0.000003 -0.000118 -0.000031 0.000000 0.000000 0.000000 15 H 0.000000 0.000045 0.000030 0.000000 0.000000 0.000003 16 H 0.000000 0.000046 0.000030 0.000000 0.000000 0.000003 13 14 15 16 1 C 0.353738 0.000258 0.004683 0.004713 2 C -0.046957 0.003215 -0.004312 -0.004336 3 O -0.007989 -0.033754 -0.035644 -0.035658 4 C 0.006235 0.386222 0.362420 0.362397 5 C -0.040812 0.000001 -0.000154 -0.000155 6 C 0.004500 0.000000 -0.000007 -0.000007 7 C 0.000498 0.000003 0.000000 0.000000 8 C 0.004669 -0.000118 0.000045 0.000046 9 H -0.000162 -0.000031 0.000030 0.000030 10 H 0.000015 0.000000 0.000000 0.000000 11 H -0.000171 0.000000 0.000000 0.000000 12 H -0.005876 0.000000 0.000003 0.000003 13 H 0.599710 -0.000097 0.001779 0.001786 14 H -0.000097 0.539748 -0.032081 -0.032040 15 H 0.001779 -0.032081 0.602316 -0.050088 16 H 0.001786 -0.032040 -0.050088 0.602299 Mulliken charges: 1 1 C -0.195887 2 C 0.373908 3 O -0.506671 4 C -0.214046 5 C -0.136737 6 C -0.133670 7 C -0.133032 8 C -0.171502 9 H 0.136142 10 H 0.129154 11 H 0.124426 12 H 0.128089 13 H 0.129136 14 H 0.168673 15 H 0.151009 16 H 0.151009 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066751 2 C 0.373908 3 O -0.506671 4 C 0.256645 5 C -0.008648 6 C -0.009245 7 C -0.003878 8 C -0.035360 Electronic spatial extent (au): = 1189.2039 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8461 Y= -0.9633 Z= -0.2681 Tot= 1.3098 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.8971 YY= -45.4070 ZZ= -48.8604 XY= -3.1157 XZ= 2.4884 YZ= 0.6876 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1577 YY= -0.3522 ZZ= -3.8055 XY= -3.1157 XZ= 2.4884 YZ= 0.6876 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 57.9310 YYY= -15.3681 ZZZ= -131.3501 XYY= 14.8416 XXY= -4.3238 XXZ= -38.4899 XZZ= 23.0689 YZZ= -6.4622 YYZ= -40.9797 XYZ= -7.5406 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -798.1844 YYYY= -258.1444 ZZZZ= -458.2942 XXXY= 33.7500 XXXZ= -42.3310 YYYX= 41.5664 YYYZ= -52.2665 ZZZX= -68.6457 ZZZY= -66.3314 XXYY= -183.0197 XXZZ= -209.8025 YYZZ= -113.0137 XXYZ= -15.8348 YYXZ= -29.7440 ZZXY= 8.7077 N-N= 3.451805587317D+02 E-N=-1.496047577972D+03 KE= 3.434760897511D+02 B after Tr= -0.315934 1.501791 0.804940 Rot= 0.866585 -0.464024 0.000684 -0.183608 Ang= -59.87 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,1,B4,2,A3,4,D2,0 C,5,B5,1,A4,4,D3,0 C,6,B6,5,A5,4,D4,0 C,2,B7,1,A6,3,D5,0 H,8,B8,2,A7,7,D6,0 H,7,B9,6,A8,8,D7,0 H,6,B10,5,A9,7,D8,0 H,5,B11,1,A10,6,D9,0 H,1,B12,2,A11,5,D10,0 H,4,B13,3,A12,13,D11,0 H,4,B14,3,A13,14,D12,0 H,4,B15,3,A14,14,D13,0 Variables: B1=1.39972236 B2=1.36697984 B3=1.41763296 B4=1.39899046 B5=1.39262949 B6=1.39952716 B7=1.40306176 B8=1.08567995 B9=1.08697152 B10=1.08609826 B11=1.08709093 B12=1.08404093 B13=1.09169504 B14=1.09834663 B15=1.098337 A1=124.62948546 A2=118.24188588 A3=119.44162278 A4=120.97340243 A5=119.1686266 A6=119.82595657 A7=118.44424668 A8=120.08260341 A9=120.42143772 A10=118.95717715 A11=121.00645122 A12=105.9312377 A13=111.66931084 A14=111.65449229 D1=0. D2=-179.95669915 D3=-0.65715901 D4=-0.02651832 D5=179.97371912 D6=-179.979479 D7=-179.99807535 D8=-179.99783221 D9=-179.99814455 D10=179.97945851 D11=179.94502896 D12=118.80258276 D13=-118.8006432 1\1\GINC-COMPUTE-0-15\Scan\RB3LYP\6-31G(d)\C7H8O1\BESSELMAN\22-Jan-201 7\0\\#N B3LYP/6-31G(d) OPT(AddRedundant) NOSYMMETRY Geom=Connectivity\ \C7H8O anisole Cs\\0,1\C,-0.0293448601,-1.7145157297,0.0658993325\C,0. 2112896647,-0.5893338088,0.8629459803\O,1.3938579567,-0.3236777251,1.4 950796307\C,2.4593885399,-1.2457612544,1.339870882\C,-1.2835022098,-1. 8782137662,-0.5319857671\C,-2.2945334746,-0.9388430191,-0.3453972442\C ,-2.0445065531,0.1828258801,0.4533653599\C,-0.8037615562,0.3601749804, 1.0544828563\H,-0.592744018,1.2243236291,1.6769133108\H,-2.822958271,0 .9253174209,0.6090134368\H,-3.264937293,-1.0749213258,-0.8138079146\H, -1.4617753451,-2.7549269151,-1.1495288218\H,0.7410721594,-2.4599751601 ,-0.0950124335\H,3.292028556,-0.8417466412,1.9189053004\H,2.196454061, -2.2386279717,1.7290321053\H,2.7627039263,-1.3414150325,0.2885886641\\ Version=EM64L-G09RevD.01\HF=-346.7713199,-346.7712935,-346.7712145,-34 6.7710842,-346.7709051,-346.77068,-346.770412,-346.7701049,-346.769763 1,-346.7693945,-346.7690102,-346.7686229,-346.7682478,-346.7679035,-34 6.7675992,-346.7673418,-346.7671414,-346.7669903,-346.7668742,-346.766 7814,-346.7667036,-346.7666373,-346.7665834,-346.766543,-346.766516,-3 46.7665034,-346.7665057,-346.7665208,-346.7665473,-346.7665868,-346.76 66404,-346.7667087,-346.7667933,-346.7668968,-346.7670232,-346.7671883 ,-346.7674158,-346.7677009,-346.7680421,-346.7684229,-346.7688171,-346 .7692117,-346.7695969,-346.7699611,-346.7702944,-346.7705899,-346.7708 413,-346.771043,-346.7711907,-346.7712811,-346.7713133,-346.7712874,-3 46.7712036,-346.7710626,-346.7708654,-346.770615,-346.7703164,-346.769 9781,-346.7696102,-346.7692222,-346.7688231,-346.7684254,-346.7680452, -346.7677029,-346.7674164,-346.7671935,-346.7670257,-346.7668993,-346. 7668013,-346.7667225,-346.7666594,-346.7666096,-346.7665705,-346.76654 17,-346.7665243,-346.7665194,-346.7665285,-346.7665527,-346.7665907,-3 46.7666414,-346.7667048,-346.7667815,-346.766874,-346.7669922,-346.767 151,-346.7673552,-346.7676138,-346.7679237,-346.7682701,-346.7686441,- 346.7690282,-346.7694039,-346.7697612,-346.7700945,-346.7703982,-346.7 706653,-346.7708895,-346.7710662,-346.7711938,-346.7712714,-346.771299 \RMSD=5.928e-09,9.635e-09,3.559e-09,3.617e-09,2.304e-09,4.139e-09,3.72 1e-09,3.884e-09,6.223e-09,4.604e-09,2.511e-09,5.469e-09,9.393e-09,4.42 0e-09,5.675e-09,9.422e-09,7.019e-09,7.495e-09,1.931e-09,5.411e-09,3.25 8e-09,7.415e-09,7.142e-09,6.721e-09,6.337e-09,5.955e-09,5.440e-09,4.80 3e-09,3.756e-09,8.389e-09,3.133e-09,8.323e-09,4.158e-09,3.246e-09,2.93 0e-09,5.914e-09,3.465e-09,5.173e-09,6.246e-09,2.666e-09,3.011e-09,6.25 8e-09,6.567e-09,4.457e-09,7.345e-09,9.408e-09,8.688e-09,5.034e-09,7.26 1e-09,5.182e-09,3.889e-09,3.413e-09,2.958e-09,2.696e-09,2.896e-09,3.27 8e-09,3.652e-09,3.884e-09,5.120e-09,2.261e-09,4.010e-09,6.331e-09,5.94 2e-09,8.735e-09,6.611e-09,8.347e-09,6.151e-09,3.461e-09,2.542e-09,8.49 4e-09,3.789e-09,7.361e-09,9.819e-09,2.893e-09,3.647e-09,5.268e-09,5.14 4e-09,5.077e-09,4.965e-09,5.262e-09,6.506e-09,6.285e-09,1.911e-09,5.62 6e-09,5.317e-09,6.213e-09,7.587e-09,4.365e-09,5.567e-09,3.425e-09,3.47 1e-09,3.706e-09,5.147e-09,2.507e-09,3.654e-09,5.036e-09,3.625e-09,3.83 2e-09,6.327e-09,4.661e-09,5.953e-09\PG=C01 [X(C7H8O1)]\\@ NO HUMAN INVESTIGATION CAN BECOME REAL SCIENCE WITHOUT GOING THROUGH MATHEMATICAL PEOPLE. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 0 days 4 hours 39 minutes 41.6 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 22 08:04:54 2017.