Entering Link 1 = C:\G09W\l1.exe PID= 3884. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 13-Dec-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\sp4109\Desktop\Computational Labs\Module 3\Diels Alder \trol\exoTS_AM1_IRCbothways_sp4109.chk -------------------------------------------------- # irc=(maxpoints=50,calcall) am1 geom=connectivity -------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,42=50,44=3,71=1/23(3); 2/29=1/2; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=700000,71=2,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.36961 -1.35529 0.13435 C -0.96546 -0.76097 1.43912 C -0.96693 0.76095 1.43933 C -1.37022 1.35478 0.13408 C -2.30626 0.69754 -0.66374 C -2.30605 -0.69862 -0.66344 H -1.21043 -2.44101 0.03023 H -1.69157 -1.13137 2.21592 H -1.69507 1.12965 2.21507 H -1.2113 2.44053 0.02977 H -2.91285 1.25409 -1.39249 H -2.91272 -1.25565 -1.39175 H 0.04341 1.14638 1.74598 H 0.04626 -1.14432 1.74377 C 1.42535 -1.13954 -0.23854 C 0.29225 -0.70521 -1.10016 C 0.29189 0.70499 -1.10028 C 1.42469 1.14006 -0.23866 H -0.06499 -1.3474 -1.90873 H -0.06606 1.34688 -1.90878 O 1.8854 -2.21852 0.099 O 1.88419 2.2193 0.09874 O 2.07759 0.00047 0.27334 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.369612 -1.355290 0.134351 2 6 0 -0.965463 -0.760972 1.439119 3 6 0 -0.966934 0.760952 1.439331 4 6 0 -1.370223 1.354784 0.134080 5 6 0 -2.306259 0.697539 -0.663742 6 6 0 -2.306046 -0.698619 -0.663440 7 1 0 -1.210435 -2.441012 0.030232 8 1 0 -1.691570 -1.131366 2.215922 9 1 0 -1.695073 1.129654 2.215072 10 1 0 -1.211301 2.440534 0.029768 11 1 0 -2.912848 1.254090 -1.392493 12 1 0 -2.912717 -1.255652 -1.391754 13 1 0 0.043408 1.146377 1.745981 14 1 0 0.046258 -1.144318 1.743767 15 6 0 1.425349 -1.139538 -0.238538 16 6 0 0.292253 -0.705209 -1.100156 17 6 0 0.291893 0.704991 -1.100277 18 6 0 1.424687 1.140060 -0.238661 19 1 0 -0.064987 -1.347396 -1.908731 20 1 0 -0.066062 1.346883 -1.908776 21 8 0 1.885399 -2.218516 0.098996 22 8 0 1.884189 2.219301 0.098737 23 8 0 2.077594 0.000468 0.273344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489620 0.000000 3 C 2.518651 1.521925 0.000000 4 C 2.710074 2.518607 1.489617 0.000000 5 C 2.393400 2.889119 2.494139 1.394509 0.000000 6 C 1.394487 2.494354 2.888809 2.393380 1.396158 7 H 1.102257 2.206242 3.506768 3.800577 3.396017 8 H 2.118192 1.125986 2.170036 3.258569 3.466295 9 H 3.257341 2.170000 1.126011 2.118192 2.974533 10 H 3.800563 3.506614 2.206259 1.102265 2.172078 11 H 3.394362 3.983818 3.471166 2.172615 1.099444 12 H 2.172578 3.471361 3.983441 3.394382 2.170886 13 H 3.294285 2.179442 1.124000 2.154068 3.395461 14 H 2.153931 1.123986 2.179287 3.292875 3.837040 15 C 2.827968 2.945137 3.485704 3.765065 4.180975 16 C 2.169887 2.834233 3.191266 2.920743 2.985033 17 C 2.920559 3.190380 2.835029 2.169908 2.634581 18 C 3.764839 3.484492 2.946053 2.827820 3.781068 19 H 2.424107 3.516084 4.058098 3.630220 3.279490 20 H 3.629786 4.057139 3.516348 2.423667 2.643907 21 O 3.367715 3.470991 4.336996 4.834127 5.162862 22 O 4.833859 4.335801 3.471725 3.367468 4.522941 23 O 3.706836 3.346494 3.347688 3.706887 4.536762 6 7 8 9 10 6 C 0.000000 7 H 2.171975 0.000000 8 H 2.975832 2.593049 0.000000 9 H 3.464347 4.214030 2.261023 0.000000 10 H 3.396069 4.881545 4.215257 2.593838 0.000000 11 H 2.170898 4.310004 4.494728 3.809592 2.515102 12 H 1.099444 2.514933 3.810771 4.492386 4.310142 13 H 3.837871 4.169565 2.901569 1.800733 2.488880 14 H 3.395089 2.489356 1.800872 2.902638 4.167782 15 C 3.781304 2.951851 3.967320 4.572360 4.454304 16 C 2.634752 2.559074 3.887613 4.278659 3.665119 17 C 2.985002 3.665020 4.278260 3.888434 2.559044 18 C 4.180854 4.454238 4.571149 3.969107 2.951562 19 H 2.644618 2.503522 4.439054 5.079243 4.406838 20 H 3.279095 4.406528 5.079087 4.439255 2.503117 21 O 4.523229 3.104580 4.296275 5.339269 5.594737 22 O 5.162678 5.594632 5.338117 4.298525 3.104152 23 O 4.536804 4.102567 4.388765 4.390716 4.102448 11 12 13 14 15 11 H 0.000000 12 H 2.509742 0.000000 13 H 4.312896 4.934956 0.000000 14 H 4.934045 4.312704 2.290698 0.000000 15 C 5.087340 4.490235 3.327685 2.414840 0.000000 16 C 3.767889 3.264942 3.404525 2.888119 1.488266 17 C 3.264547 3.768104 2.890978 3.401304 2.330151 18 C 4.489826 5.087448 2.418011 3.323924 2.279598 19 H 3.891599 2.895729 4.425785 3.659830 2.248077 20 H 2.894711 3.891522 3.661889 4.422643 3.346086 21 O 6.107922 5.115795 4.174685 2.691025 1.220561 22 O 5.115366 6.107959 2.693150 4.171097 3.406771 23 O 5.408428 5.408659 2.760377 2.756630 1.409631 16 17 18 19 20 16 C 0.000000 17 C 1.410200 0.000000 18 C 2.330150 1.488250 0.000000 19 H 1.092620 2.234559 3.345997 0.000000 20 H 2.234577 1.092624 2.248197 2.694279 0.000000 21 O 2.503234 3.538984 3.406802 2.931522 4.533367 22 O 3.538978 2.503233 1.220550 4.533271 2.931672 23 O 2.360493 2.360491 1.409648 3.341982 3.342116 21 22 23 21 O 0.000000 22 O 4.437817 0.000000 23 O 2.234105 2.234080 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2200024 0.8811239 0.6756508 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5848997722 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.504185430447E-01 A.U. after 17 cycles Convg = 0.4516D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.88D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.13D-02 Max=3.56D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.47D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.09D-04 Max=5.67D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.56D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.36D-05 Max=1.49D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.79D-07 Max=1.63D-06 LinEq1: Iter= 9 NonCon= 8 RMS=4.78D-08 Max=5.33D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.48D-09 Max=1.08D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.48D-09 Max=9.47D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.55558 -1.45686 -1.44455 -1.36911 -1.23237 Alpha occ. eigenvalues -- -1.19032 -1.18107 -0.97162 -0.89234 -0.86954 Alpha occ. eigenvalues -- -0.83226 -0.81026 -0.67971 -0.66427 -0.65440 Alpha occ. eigenvalues -- -0.64678 -0.63204 -0.59053 -0.58334 -0.57028 Alpha occ. eigenvalues -- -0.55532 -0.54825 -0.54277 -0.52977 -0.52330 Alpha occ. eigenvalues -- -0.48028 -0.46971 -0.45531 -0.45530 -0.44551 Alpha occ. eigenvalues -- -0.43243 -0.42543 -0.36670 -0.34280 Alpha virt. eigenvalues -- -0.04040 -0.02013 0.03384 0.05260 0.06309 Alpha virt. eigenvalues -- 0.06701 0.09316 0.10607 0.11565 0.11888 Alpha virt. eigenvalues -- 0.12347 0.12756 0.13244 0.13831 0.14313 Alpha virt. eigenvalues -- 0.14673 0.14738 0.15450 0.15535 0.15765 Alpha virt. eigenvalues -- 0.15896 0.16386 0.17565 0.18171 0.19088 Alpha virt. eigenvalues -- 0.19533 0.22628 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.080494 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.151560 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.151577 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.080535 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148906 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148932 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861899 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.896970 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897008 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861891 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.859954 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859957 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.892480 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892503 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.677342 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205349 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205317 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677324 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.829435 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829423 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263338 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263329 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.264477 Mulliken atomic charges: 1 1 C -0.080494 2 C -0.151560 3 C -0.151577 4 C -0.080535 5 C -0.148906 6 C -0.148932 7 H 0.138101 8 H 0.103030 9 H 0.102992 10 H 0.138109 11 H 0.140046 12 H 0.140043 13 H 0.107520 14 H 0.107497 15 C 0.322658 16 C -0.205349 17 C -0.205317 18 C 0.322676 19 H 0.170565 20 H 0.170577 21 O -0.263338 22 O -0.263329 23 O -0.264477 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057607 2 C 0.058967 3 C 0.058935 4 C 0.057574 5 C -0.008860 6 C -0.008889 15 C 0.322658 16 C -0.034785 17 C -0.034739 18 C 0.322676 21 O -0.263338 22 O -0.263329 23 O -0.264477 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.118251 2 C -0.063547 3 C -0.063533 4 C -0.118232 5 C -0.157168 6 C -0.157227 7 H 0.098221 8 H 0.058354 9 H 0.058291 10 H 0.098217 11 H 0.140596 12 H 0.140589 13 H 0.057142 14 H 0.057105 15 C 1.154848 16 C -0.136604 17 C -0.136634 18 C 1.154880 19 H 0.094423 20 H 0.094441 21 O -0.718127 22 O -0.718118 23 O -0.819685 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.020030 2 C 0.051912 3 C 0.051899 4 C -0.020015 5 C -0.016573 6 C -0.016638 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 1.154848 16 C -0.042181 17 C -0.042193 18 C 1.154880 19 H 0.000000 20 H 0.000000 21 O -0.718127 22 O -0.718118 23 O -0.819685 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2692 Y= -0.0010 Z= -1.7814 Tot= 5.5622 N-N= 4.705848997722D+02 E-N=-8.433189892626D+02 KE=-4.715145616020D+01 Exact polarizability: 112.795 -0.006 122.693 7.011 0.000 70.290 Approx polarizability: 87.620 -0.010 117.812 8.035 -0.002 51.703 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114015 -0.000178250 -0.000129296 2 6 0.000115569 -0.000044367 -0.000039288 3 6 0.000132006 0.000060610 -0.000020508 4 6 0.000080691 0.000182210 -0.000113252 5 6 0.000014005 0.000416327 -0.000155781 6 6 0.000001480 -0.000407796 -0.000157296 7 1 0.000009749 -0.000017350 0.000057323 8 1 -0.000026489 -0.000058673 0.000060191 9 1 -0.000033451 0.000062695 0.000046057 10 1 0.000006274 0.000007111 0.000050610 11 1 -0.000115889 -0.000001751 0.000011327 12 1 -0.000113093 0.000000353 0.000007022 13 1 0.000009578 0.000047222 0.000044739 14 1 -0.000006015 -0.000074802 0.000103750 15 6 -0.000041589 -0.000025982 -0.000007280 16 6 -0.000049075 -0.000148400 0.000126698 17 6 -0.000072032 0.000154387 0.000156362 18 6 -0.000050212 0.000008513 0.000002954 19 1 -0.000013144 0.000035565 0.000014045 20 1 0.000017457 -0.000037964 0.000005746 21 8 0.000033426 0.000059308 -0.000029199 22 8 0.000030396 -0.000041067 -0.000019739 23 8 -0.000043660 0.000002101 -0.000015184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416327 RMS 0.000102342 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2655 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.451285 -1.359228 0.150271 2 6 0 -1.030120 -0.760916 1.446600 3 6 0 -1.031590 0.760872 1.446820 4 6 0 -1.451899 1.358696 0.149996 5 6 0 -2.368348 0.702426 -0.653610 6 6 0 -2.368135 -0.703529 -0.653305 7 1 0 -1.277156 -2.441988 0.040490 8 1 0 -1.752976 -1.130003 2.227823 9 1 0 -1.756484 1.128265 2.226989 10 1 0 -1.278018 2.441485 0.040024 11 1 0 -2.968103 1.251268 -1.394115 12 1 0 -2.967993 -1.252856 -1.393366 13 1 0 -0.020587 1.147015 1.749478 14 1 0 -0.017745 -1.144983 1.747250 15 6 0 1.361398 -1.139564 -0.230393 16 6 0 0.240428 -0.698599 -1.104684 17 6 0 0.240070 0.698359 -1.104806 18 6 0 1.360733 1.140061 -0.230515 19 1 0 -0.144765 -1.353564 -1.889941 20 1 0 -0.145836 1.353009 -1.889984 21 8 0 1.820190 -2.218737 0.106746 22 8 0 1.818979 2.219497 0.106486 23 8 0 2.013322 0.000456 0.282388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488565 0.000000 3 C 2.520319 1.521789 0.000000 4 C 2.717924 2.520284 1.488558 0.000000 5 C 2.395338 2.888443 2.490410 1.384323 0.000000 6 C 1.384301 2.490618 2.888139 2.395318 1.405954 7 H 1.102153 2.205488 3.506619 3.806274 3.399972 8 H 2.111820 1.126524 2.169279 3.256016 3.469745 9 H 3.254770 2.169244 1.126549 2.111817 2.975494 10 H 3.806257 3.506463 2.205507 1.102162 2.166627 11 H 3.391247 3.984260 3.472964 2.166724 1.099674 12 H 2.166687 3.473149 3.983894 3.391270 2.174843 13 H 3.299335 2.179700 1.123760 2.156804 3.388874 14 H 2.156683 1.123745 2.179547 3.297943 3.834369 15 C 2.846814 2.945342 3.485842 3.781618 4.181273 16 C 2.207541 2.850829 3.202852 2.944597 2.995338 17 C 2.944412 3.201958 2.851635 2.207562 2.647156 18 C 3.781388 3.484624 2.946260 2.846663 3.778436 19 H 2.422704 3.502512 4.048613 3.636797 3.271074 20 H 3.636354 4.047645 3.502777 2.422261 2.625155 21 O 3.382780 3.470550 4.336648 4.848346 5.162865 22 O 4.848074 4.335450 3.471286 3.382530 4.518070 23 O 3.724204 3.346284 3.347481 3.724258 4.535182 6 7 8 9 10 6 C 0.000000 7 H 2.166524 0.000000 8 H 2.976777 2.594636 0.000000 9 H 3.467806 4.213935 2.258272 0.000000 10 H 3.400025 4.883473 4.215160 2.595437 0.000000 11 H 2.174854 4.307846 4.501713 3.820412 2.515901 12 H 1.099673 2.515732 3.821566 4.499385 4.307990 13 H 3.835213 4.168999 2.900827 1.800474 2.485763 14 H 3.388493 2.486236 1.800612 2.901900 4.167213 15 C 3.778677 2.954938 3.967650 4.571976 4.456855 16 C 2.647333 2.579514 3.907093 4.292451 3.670989 17 C 2.995308 3.670893 4.292034 3.907928 2.579480 18 C 4.181152 4.456790 4.570755 3.969447 2.954641 19 H 2.625869 2.488682 4.426319 5.070131 4.405839 20 H 3.270678 4.405521 5.069969 4.426529 2.488282 21 O 4.518362 3.106088 4.295559 5.337645 5.596518 22 O 5.162682 5.596414 5.336486 4.297820 3.105654 23 O 4.535226 4.105033 4.387215 4.389176 4.104909 11 12 13 14 15 11 H 0.000000 12 H 2.504125 0.000000 13 H 4.310556 4.931942 0.000000 14 H 4.931005 4.310345 2.292001 0.000000 15 C 5.080837 4.484303 3.325389 2.411045 0.000000 16 C 3.765690 3.268717 3.408909 2.898179 1.488425 17 C 3.268299 3.765923 2.901063 3.405672 2.323776 18 C 4.483877 5.080959 2.414221 3.321624 2.279625 19 H 3.873271 2.868336 4.417429 3.645380 2.251315 20 H 2.867303 3.873207 3.647438 4.414277 3.352449 21 O 6.100923 5.109790 4.173166 2.687416 1.220150 22 O 5.109347 6.100975 2.689543 4.169579 3.406781 23 O 5.402757 5.403003 2.757487 2.753740 1.409820 16 17 18 19 20 16 C 0.000000 17 C 1.396957 0.000000 18 C 2.323773 1.488413 0.000000 19 H 1.092695 2.230453 3.352370 0.000000 20 H 2.230468 1.092701 2.251430 2.706573 0.000000 21 O 2.504801 3.531867 3.406812 2.931949 4.539775 22 O 3.531860 2.504804 1.220140 4.539688 2.932097 23 O 2.357073 2.357074 1.409837 3.348091 3.348217 21 22 23 21 O 0.000000 22 O 4.438234 0.000000 23 O 2.234495 2.234469 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2175359 0.8788027 0.6745893 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3598598976 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.511923806856E-01 A.U. after 14 cycles Convg = 0.3683D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.65D-01 Max=4.64D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.19D-02 Max=3.69D-01 LinEq1: Iter= 2 NonCon= 72 RMS=8.90D-03 Max=1.16D-01 LinEq1: Iter= 3 NonCon= 72 RMS=2.84D-03 Max=4.65D-02 LinEq1: Iter= 4 NonCon= 72 RMS=5.92D-04 Max=5.50D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=9.56D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.31D-05 Max=1.35D-04 LinEq1: Iter= 7 NonCon= 72 RMS=1.95D-06 Max=1.99D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.49D-07 Max=1.88D-06 LinEq1: Iter= 9 NonCon= 8 RMS=3.87D-08 Max=4.11D-07 LinEq1: Iter= 10 NonCon= 0 RMS=5.69D-09 Max=6.99D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 100.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007750942 -0.002466026 0.004220448 2 6 0.000088762 -0.000045048 -0.000078451 3 6 0.000105233 0.000061288 -0.000055567 4 6 -0.007785906 0.002468983 0.004233964 5 6 0.000941482 0.002497736 0.000656351 6 6 0.000928023 -0.002488305 0.000656204 7 1 -0.000177358 -0.000034848 0.000239801 8 1 0.000165286 0.000018314 0.000267008 9 1 0.000158074 -0.000014367 0.000253618 10 1 -0.000180629 0.000024500 0.000232984 11 1 0.000323650 -0.000157730 -0.000298026 12 1 0.000325387 0.000156228 -0.000302039 13 1 0.000039235 0.000072223 -0.000178023 14 1 0.000023212 -0.000099934 -0.000119757 15 6 0.000711630 -0.000051830 0.000206713 16 6 0.006222364 0.001807364 -0.006344072 17 6 0.006198783 -0.001800174 -0.006314555 18 6 0.000701741 0.000034538 0.000217319 19 1 -0.000483496 0.000046437 0.000742751 20 1 -0.000452543 -0.000049385 0.000734320 21 8 -0.000243774 -0.000048141 0.000005547 22 8 -0.000247603 0.000065684 0.000015048 23 8 0.000389390 0.000002493 0.001008417 ------------------------------------------------------------------- Cartesian Forces: Max 0.007785906 RMS 0.002259440 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 0.26531 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.467886 -1.363910 0.158912 2 6 0 -1.030082 -0.760950 1.446591 3 6 0 -1.031452 0.760904 1.446765 4 6 0 -1.468573 1.363380 0.158636 5 6 0 -2.366081 0.707083 -0.651818 6 6 0 -2.365857 -0.708194 -0.651503 7 1 0 -1.282242 -2.444213 0.045917 8 1 0 -1.748612 -1.128523 2.233357 9 1 0 -1.751795 1.127007 2.232561 10 1 0 -1.283167 2.443690 0.045370 11 1 0 -2.960159 1.248472 -1.402365 12 1 0 -2.959987 -1.250086 -1.401649 13 1 0 -0.019458 1.147871 1.744392 14 1 0 -0.017042 -1.146188 1.742900 15 6 0 1.362933 -1.139538 -0.230230 16 6 0 0.253665 -0.693348 -1.117332 17 6 0 0.253289 0.693125 -1.117409 18 6 0 1.362266 1.140025 -0.230314 19 1 0 -0.159187 -1.358668 -1.878773 20 1 0 -0.159870 1.358113 -1.878961 21 8 0 1.819912 -2.218965 0.106847 22 8 0 1.818686 2.219736 0.106604 23 8 0 2.013912 0.000454 0.284086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487733 0.000000 3 C 2.522671 1.521855 0.000000 4 C 2.727290 2.522673 1.487726 0.000000 5 C 2.398552 2.888483 2.487605 1.375893 0.000000 6 C 1.375896 2.487786 2.888185 2.398513 1.415277 7 H 1.101947 2.204279 3.506857 3.813815 3.404733 8 H 2.106546 1.127118 2.168636 3.254608 3.474903 9 H 3.253504 2.168640 1.127121 2.106478 2.978812 10 H 3.813768 3.506735 2.204322 1.101941 2.162077 11 H 3.389543 3.984912 3.474935 2.162118 1.099705 12 H 2.162100 3.475091 3.984569 3.389544 2.178413 13 H 3.304653 2.180286 1.123591 2.158935 3.382714 14 H 2.159020 1.123591 2.180303 3.303750 3.832398 15 C 2.866236 2.946452 3.486699 3.799110 4.182498 16 C 2.245482 2.868149 3.215737 2.970577 3.006822 17 C 2.970325 3.214884 2.868822 2.245516 2.660464 18 C 3.798809 3.485549 2.947238 2.866151 3.776993 19 H 2.421752 3.489093 4.038890 3.643497 3.262381 20 H 3.643245 4.038192 3.489522 2.421679 2.607122 21 O 3.397565 3.470330 4.336505 4.863128 5.163320 22 O 4.862798 4.335382 3.470952 3.397370 4.513933 23 O 3.741667 3.346200 3.347289 3.741791 4.534267 6 7 8 9 10 6 C 0.000000 7 H 2.162031 0.000000 8 H 2.979948 2.594886 0.000000 9 H 3.473163 4.213728 2.255533 0.000000 10 H 3.404736 4.887903 4.214811 2.595586 0.000000 11 H 2.178424 4.306837 4.509593 3.832438 2.517297 12 H 1.099707 2.517184 3.833468 4.507525 4.306921 13 H 3.832869 4.169234 2.900178 1.799927 2.482496 14 H 3.382594 2.483013 1.799777 2.901129 4.167962 15 C 3.777222 2.962328 3.968765 4.572100 4.462883 16 C 2.660660 2.603399 3.927545 4.307823 3.681676 17 C 3.006774 3.681586 4.307395 3.928220 2.603312 18 C 4.182370 4.462790 4.570947 3.970302 2.962071 19 H 2.607432 2.478728 4.414618 5.061427 4.407220 20 H 3.262308 4.407103 5.061484 4.415002 2.478573 21 O 4.514221 3.110918 4.294819 5.335849 5.601182 22 O 5.163129 5.601059 5.334748 4.296753 3.110530 23 O 4.534301 4.110688 4.385298 4.387052 4.110610 11 12 13 14 15 11 H 0.000000 12 H 2.498558 0.000000 13 H 4.308123 4.928944 0.000000 14 H 4.928390 4.308122 2.294060 0.000000 15 C 5.075984 4.480188 3.323007 2.407824 0.000000 16 C 3.765710 3.273889 3.413817 2.908483 1.488795 17 C 3.273508 3.765900 2.910514 3.411381 2.318847 18 C 4.479824 5.076074 2.410122 3.320066 2.279563 19 H 3.856111 2.843223 4.407900 3.630684 2.254453 20 H 2.842671 3.856317 3.632162 4.405655 3.357901 21 O 6.095073 5.105068 4.171381 2.683639 1.219678 22 O 5.104674 6.095097 2.685147 4.168550 3.406742 23 O 5.398429 5.398631 2.753843 2.750945 1.409921 16 17 18 19 20 16 C 0.000000 17 C 1.386473 0.000000 18 C 2.318847 1.488787 0.000000 19 H 1.092195 2.227031 3.357931 0.000000 20 H 2.227011 1.092185 2.254439 2.716781 0.000000 21 O 2.505844 3.526100 3.406748 2.932512 4.545157 22 O 3.526098 2.505837 1.219676 4.545182 2.932498 23 O 2.354528 2.354522 1.409919 3.353733 3.353705 21 22 23 21 O 0.000000 22 O 4.438702 0.000000 23 O 2.234921 2.234911 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2145546 0.8761428 0.6732967 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.0737608973 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.531619943258E-01 A.U. after 14 cycles Convg = 0.3172D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.65D-01 Max=4.32D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.16D-02 Max=3.55D-01 LinEq1: Iter= 2 NonCon= 72 RMS=8.10D-03 Max=1.03D-01 LinEq1: Iter= 3 NonCon= 72 RMS=2.42D-03 Max=3.88D-02 LinEq1: Iter= 4 NonCon= 72 RMS=5.38D-04 Max=5.16D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.96D-05 Max=1.05D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.19D-05 Max=1.20D-04 LinEq1: Iter= 7 NonCon= 72 RMS=1.77D-06 Max=1.87D-05 LinEq1: Iter= 8 NonCon= 43 RMS=2.36D-07 Max=1.81D-06 LinEq1: Iter= 9 NonCon= 4 RMS=3.66D-08 Max=3.32D-07 LinEq1: Iter= 10 NonCon= 0 RMS=5.29D-09 Max=5.28D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 98.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012384329 -0.003704944 0.007083252 2 6 -0.000222271 -0.000009169 0.000091695 3 6 -0.000178535 0.000008943 0.000074810 4 6 -0.012401336 0.003703965 0.007077898 5 6 0.001249965 0.002698558 0.001115881 6 6 0.001257797 -0.002704748 0.001119338 7 1 -0.000431765 -0.000139386 0.000376608 8 1 0.000338227 0.000128126 0.000395155 9 1 0.000350470 -0.000122855 0.000398808 10 1 -0.000433616 0.000139343 0.000376251 11 1 0.000628223 -0.000204858 -0.000521596 12 1 0.000628796 0.000203830 -0.000521100 13 1 0.000068877 0.000030107 -0.000401712 14 1 0.000062746 -0.000035101 -0.000393828 15 6 0.001470208 0.000064268 -0.000028872 16 6 0.010045838 0.002828220 -0.010172061 17 6 0.010050073 -0.002825801 -0.010161796 18 6 0.001470285 -0.000064549 -0.000020522 19 1 -0.000720695 -0.000105595 0.000919618 20 1 -0.000722453 0.000110803 0.000913604 21 8 -0.000395128 -0.000288633 0.000169168 22 8 -0.000401875 0.000290885 0.000176994 23 8 0.000670498 -0.000001409 0.001932407 ------------------------------------------------------------------- Cartesian Forces: Max 0.012401336 RMS 0.003600901 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 0.53062 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.484249 -1.368591 0.168067 2 6 0 -1.030485 -0.760946 1.446876 3 6 0 -1.031805 0.760900 1.447032 4 6 0 -1.484954 1.368059 0.167784 5 6 0 -2.364360 0.710709 -0.650258 6 6 0 -2.364128 -0.711827 -0.649941 7 1 0 -1.290101 -2.446962 0.052431 8 1 0 -1.743145 -1.126730 2.240301 9 1 0 -1.746183 1.125287 2.239557 10 1 0 -1.291052 2.446439 0.051879 11 1 0 -2.951051 1.245858 -1.411052 12 1 0 -2.950877 -1.247488 -1.410331 13 1 0 -0.018116 1.148190 1.737957 14 1 0 -0.015803 -1.146566 1.736559 15 6 0 1.365097 -1.139417 -0.230559 16 6 0 0.266988 -0.689189 -1.130399 17 6 0 0.266614 0.688975 -1.130471 18 6 0 1.364430 1.139904 -0.230636 19 1 0 -0.171534 -1.363459 -1.868668 20 1 0 -0.172216 1.362912 -1.868864 21 8 0 1.819520 -2.219301 0.107089 22 8 0 1.818288 2.220074 0.106853 23 8 0 2.014547 0.000453 0.286128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486771 0.000000 3 C 2.524914 1.521846 0.000000 4 C 2.736650 2.524932 1.486763 0.000000 5 C 2.401612 2.888418 2.485327 1.369181 0.000000 6 C 1.369184 2.485489 2.888131 2.401571 1.422536 7 H 1.101793 2.203298 3.507421 3.821734 3.408619 8 H 2.102303 1.127478 2.167585 3.253607 3.481009 9 H 3.252554 2.167589 1.127479 2.102243 2.984133 10 H 3.821685 3.507310 2.203339 1.101787 2.158181 11 H 3.388284 3.985421 3.476684 2.158030 1.099726 12 H 2.158010 3.476818 3.985095 3.388283 2.180882 13 H 3.308820 2.180463 1.123475 2.159953 3.376362 14 H 2.160046 1.123476 2.180484 3.307990 3.829110 15 C 2.886208 2.948871 3.488647 3.816923 4.184252 16 C 2.283512 2.886334 3.229980 2.997806 3.018979 17 C 2.997549 3.229156 2.886969 2.283552 2.674528 18 C 3.816607 3.487534 2.949603 2.886136 3.776793 19 H 2.423125 3.477592 4.030736 3.651492 3.255023 20 H 3.651250 4.030078 3.478000 2.423064 2.591498 21 O 3.412083 3.470497 4.336715 4.877743 5.163659 22 O 4.877398 4.335625 3.471066 3.411898 4.510647 23 O 3.758961 3.346533 3.347572 3.759103 4.533884 6 7 8 9 10 6 C 0.000000 7 H 2.158136 0.000000 8 H 2.985174 2.595194 0.000000 9 H 3.479374 4.213370 2.252019 0.000000 10 H 3.408619 4.893400 4.214394 2.595867 0.000000 11 H 2.180893 4.305514 4.518914 3.846192 2.517371 12 H 1.099728 2.517258 3.847118 4.516972 4.305598 13 H 3.829555 4.169419 2.898851 1.799540 2.479652 14 H 3.376242 2.480152 1.799405 2.899747 4.168224 15 C 3.777014 2.973186 3.970702 4.572791 4.471383 16 C 2.674719 2.629330 3.948885 4.324556 3.695596 17 C 3.018933 3.695500 4.324120 3.949533 2.629250 18 C 4.184121 4.471272 4.571672 3.972151 2.972950 19 H 2.591792 2.473013 4.405635 5.054789 4.411025 20 H 3.254964 4.410916 5.054836 4.406015 2.472868 21 O 4.510929 3.118423 4.293819 5.333659 5.607837 22 O 5.163465 5.607697 5.332588 4.295630 3.118054 23 O 4.533912 4.118878 4.382873 4.384544 4.118823 11 12 13 14 15 11 H 0.000000 12 H 2.493345 0.000000 13 H 4.304405 4.924640 0.000000 14 H 4.924106 4.304389 2.294758 0.000000 15 C 5.070723 4.475621 3.319861 2.403433 0.000000 16 C 3.765494 3.277913 3.418290 2.916953 1.489383 17 C 3.277531 3.765695 2.918875 3.415967 2.315065 18 C 4.475264 5.070819 2.405589 3.317054 2.279321 19 H 3.839747 2.819267 4.397688 3.615101 2.257174 20 H 2.818726 3.839974 3.616491 4.395568 3.362890 21 O 6.088548 5.099380 4.168529 2.678497 1.219285 22 O 5.098992 6.088577 2.679891 4.165825 3.406671 23 O 5.393386 5.393586 2.748968 2.746220 1.409984 16 17 18 19 20 16 C 0.000000 17 C 1.378163 0.000000 18 C 2.315067 1.489377 0.000000 19 H 1.091780 2.224723 3.362910 0.000000 20 H 2.224713 1.091782 2.257168 2.726371 0.000000 21 O 2.506586 3.521525 3.406673 2.932640 4.550127 22 O 3.521524 2.506577 1.219283 4.550141 2.932625 23 O 2.352895 2.352889 1.409980 3.358921 3.358901 21 22 23 21 O 0.000000 22 O 4.439375 0.000000 23 O 2.235486 2.235480 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2113053 0.8731901 0.6718918 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.7531472326 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.557551089479E-01 A.U. after 13 cycles Convg = 0.8145D-08 -V/T = 0.9988 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.23D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.10D-02 Max=3.81D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.77D-03 Max=9.00D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.99D-03 Max=3.16D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.67D-04 Max=4.61D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.08D-05 Max=9.38D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.05D-05 Max=1.05D-04 LinEq1: Iter= 7 NonCon= 70 RMS=1.62D-06 Max=1.66D-05 LinEq1: Iter= 8 NonCon= 37 RMS=2.27D-07 Max=2.08D-06 LinEq1: Iter= 9 NonCon= 2 RMS=3.80D-08 Max=4.29D-07 LinEq1: Iter= 10 NonCon= 0 RMS=6.61D-09 Max=6.51D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 97.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014231062 -0.004360179 0.008473193 2 6 -0.000565372 -0.000032077 0.000424837 3 6 -0.000524009 0.000033163 0.000412311 4 6 -0.014246040 0.004357420 0.008467238 5 6 0.001102138 0.002543448 0.001011764 6 6 0.001108148 -0.002549701 0.001013332 7 1 -0.000721736 -0.000243209 0.000576590 8 1 0.000472150 0.000149144 0.000564632 9 1 0.000482284 -0.000144037 0.000568018 10 1 -0.000723661 0.000243221 0.000576064 11 1 0.000704283 -0.000219810 -0.000597430 12 1 0.000704317 0.000218675 -0.000597312 13 1 0.000090996 0.000018177 -0.000539050 14 1 0.000083581 -0.000022631 -0.000532172 15 6 0.002248313 0.000158175 -0.000568092 16 6 0.011735876 0.002559168 -0.011931258 17 6 0.011736262 -0.002551813 -0.011927503 18 6 0.002247915 -0.000157822 -0.000562306 19 1 -0.000708058 -0.000142580 0.000886715 20 1 -0.000707438 0.000142849 0.000886534 21 8 -0.000514031 -0.000439079 0.000360246 22 8 -0.000520486 0.000440385 0.000368547 23 8 0.000745630 -0.000000888 0.002665103 ------------------------------------------------------------------- Cartesian Forces: Max 0.014246040 RMS 0.004180942 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 0.79593 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.500354 -1.373354 0.177541 2 6 0 -1.031278 -0.760970 1.447550 3 6 0 -1.032554 0.760925 1.447694 4 6 0 -1.501074 1.372818 0.177251 5 6 0 -2.363100 0.713572 -0.649096 6 6 0 -2.362862 -0.714697 -0.648777 7 1 0 -1.301254 -2.450602 0.060995 8 1 0 -1.736593 -1.124945 2.248723 9 1 0 -1.739508 1.123570 2.248026 10 1 0 -1.302230 2.450079 0.060435 11 1 0 -2.942246 1.243380 -1.419387 12 1 0 -2.942072 -1.245025 -1.418666 13 1 0 -0.016621 1.148291 1.730445 14 1 0 -0.014408 -1.146721 1.729130 15 6 0 1.367944 -1.139223 -0.231536 16 6 0 0.280327 -0.686069 -1.143665 17 6 0 0.279954 0.685863 -1.143734 18 6 0 1.367276 1.139711 -0.231608 19 1 0 -0.181513 -1.367625 -1.860168 20 1 0 -0.182192 1.367080 -1.860365 21 8 0 1.819074 -2.219705 0.107470 22 8 0 1.817836 2.220479 0.107240 23 8 0 2.015137 0.000453 0.288543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485924 0.000000 3 C 2.527305 1.521895 0.000000 4 C 2.746171 2.527334 1.485917 0.000000 5 C 2.404770 2.888589 2.483772 1.364017 0.000000 6 C 1.364020 2.483917 2.888317 2.404729 1.428270 7 H 1.101675 2.202335 3.508424 3.830402 3.412293 8 H 2.099360 1.127752 2.166524 3.253503 3.488554 9 H 3.252496 2.166527 1.127753 2.099306 2.991702 10 H 3.830353 3.508324 2.202375 1.101670 2.155071 11 H 3.387703 3.986044 3.478483 2.154759 1.099752 12 H 2.154738 3.478597 3.985739 3.387702 2.182556 13 H 3.312351 2.180559 1.123441 2.160190 3.370038 14 H 2.160284 1.123440 2.180583 3.311583 3.825312 15 C 2.906766 2.952740 3.491814 3.835194 4.186633 16 C 2.321372 2.905222 3.245395 3.026090 3.031716 17 C 3.025828 3.244597 2.905824 2.321415 2.689084 18 C 3.834866 3.490734 2.953425 2.906705 3.777777 19 H 2.427268 3.468592 4.024543 3.660921 3.249215 20 H 3.660681 4.023909 3.468976 2.427213 2.578877 21 O 3.426342 3.471056 4.337296 4.892287 5.164019 22 O 4.891928 4.336233 3.471576 3.426164 4.508109 23 O 3.776021 3.347194 3.348189 3.776176 4.533946 6 7 8 9 10 6 C 0.000000 7 H 2.155030 0.000000 8 H 2.992662 2.594811 0.000000 9 H 3.487014 4.213060 2.248517 0.000000 10 H 3.412291 4.900681 4.214033 2.595456 0.000000 11 H 2.182566 4.304636 4.529635 3.861457 2.517071 12 H 1.099754 2.516962 3.862297 4.527806 4.304719 13 H 3.825738 4.170057 2.897330 1.799122 2.477171 14 H 3.369915 2.477651 1.798992 2.898180 4.168933 15 C 3.777992 2.988295 3.973668 4.574354 4.483097 16 C 2.689272 2.658229 3.971004 4.342591 3.713457 17 C 3.031671 3.713355 4.342148 3.971631 2.658155 18 C 4.186501 4.482970 4.573260 3.975041 2.988079 19 H 2.579160 2.473363 4.400017 5.050808 4.418097 20 H 3.249164 4.417988 5.050837 4.400387 2.473225 21 O 4.508386 3.129204 4.292579 5.331320 5.617084 22 O 5.163823 5.616926 5.330270 4.294284 3.128853 23 O 4.533970 4.130120 4.379989 4.381589 4.130088 11 12 13 14 15 11 H 0.000000 12 H 2.488405 0.000000 13 H 4.299973 4.919667 0.000000 14 H 4.919145 4.299942 2.295014 0.000000 15 C 5.066115 4.471768 3.316490 2.398992 0.000000 16 C 3.766135 3.282060 3.422508 2.924384 1.490046 17 C 3.281674 3.766347 2.926209 3.420287 2.312307 18 C 4.471415 5.066217 2.401019 3.313807 2.278934 19 H 3.825347 2.798328 4.387428 3.599970 2.259519 20 H 2.797796 3.825589 3.601277 4.385411 3.367129 21 O 6.082304 5.093879 4.165000 2.672589 1.218969 22 O 5.093496 6.082338 2.673876 4.162413 3.406577 23 O 5.388649 5.388849 2.743110 2.740502 1.410036 16 17 18 19 20 16 C 0.000000 17 C 1.371932 0.000000 18 C 2.312310 1.490041 0.000000 19 H 1.091418 2.223296 3.367149 0.000000 20 H 2.223287 1.091419 2.259512 2.734706 0.000000 21 O 2.507014 3.518057 3.406577 2.932574 4.554390 22 O 3.518056 2.507003 1.218968 4.554403 2.932554 23 O 2.352041 2.352034 1.410032 3.363609 3.363589 21 22 23 21 O 0.000000 22 O 4.440184 0.000000 23 O 2.236141 2.236138 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2077344 0.8699294 0.6703531 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.3870456119 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.585593829621E-01 A.U. after 12 cycles Convg = 0.3194D-08 -V/T = 0.9988 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.62D-01 Max=4.13D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.03D-02 Max=3.93D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.47D-03 Max=8.61D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.64D-03 Max=2.59D-02 LinEq1: Iter= 4 NonCon= 72 RMS=3.95D-04 Max=3.94D-03 LinEq1: Iter= 5 NonCon= 72 RMS=6.21D-05 Max=7.22D-04 LinEq1: Iter= 6 NonCon= 72 RMS=9.32D-06 Max=9.04D-05 LinEq1: Iter= 7 NonCon= 70 RMS=1.47D-06 Max=1.28D-05 LinEq1: Iter= 8 NonCon= 31 RMS=2.12D-07 Max=2.36D-06 LinEq1: Iter= 9 NonCon= 2 RMS=3.63D-08 Max=4.55D-07 LinEq1: Iter= 10 NonCon= 0 RMS=6.22D-09 Max=4.86D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 95.32 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014360123 -0.004379979 0.008830362 2 6 -0.000947148 -0.000056181 0.000820964 3 6 -0.000907685 0.000058410 0.000810485 4 6 -0.014372751 0.004376289 0.008825020 5 6 0.000812529 0.002033062 0.000752620 6 6 0.000817271 -0.002039765 0.000752740 7 1 -0.000994849 -0.000322802 0.000744664 8 1 0.000564442 0.000145401 0.000678474 9 1 0.000573612 -0.000140401 0.000681600 10 1 -0.000996786 0.000322734 0.000744084 11 1 0.000680833 -0.000203558 -0.000581920 12 1 0.000680792 0.000202560 -0.000581976 13 1 0.000097915 -0.000003812 -0.000628338 14 1 0.000090952 -0.000000230 -0.000622404 15 6 0.002929089 0.000223072 -0.001230355 16 6 0.011990846 0.001918606 -0.012240464 17 6 0.011990879 -0.001911634 -0.012237689 18 6 0.002928591 -0.000222141 -0.001226286 19 1 -0.000543677 -0.000132863 0.000722385 20 1 -0.000543684 0.000133184 0.000722439 21 8 -0.000579039 -0.000525775 0.000548163 22 8 -0.000585296 0.000526368 0.000556664 23 8 0.000673289 -0.000000546 0.003158767 ------------------------------------------------------------------- Cartesian Forces: Max 0.014372751 RMS 0.004268011 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 1.06124 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.516180 -1.377990 0.187184 2 6 0 -1.032503 -0.761014 1.448662 3 6 0 -1.033736 0.760972 1.448794 4 6 0 -1.516913 1.377450 0.186888 5 6 0 -2.362206 0.715776 -0.648275 6 6 0 -2.361963 -0.716909 -0.647957 7 1 0 -1.315851 -2.455039 0.071622 8 1 0 -1.729072 -1.123339 2.258445 9 1 0 -1.731875 1.122031 2.257791 10 1 0 -1.316853 2.454513 0.071054 11 1 0 -2.933969 1.241127 -1.427148 12 1 0 -2.933795 -1.242784 -1.426428 13 1 0 -0.015051 1.148116 1.721947 14 1 0 -0.012932 -1.146595 1.720706 15 6 0 1.371505 -1.138974 -0.233255 16 6 0 0.293598 -0.683780 -1.156955 17 6 0 0.293224 0.683582 -1.157022 18 6 0 1.370837 1.139464 -0.233322 19 1 0 -0.188782 -1.371129 -1.853647 20 1 0 -0.189462 1.370587 -1.853842 21 8 0 1.818589 -2.220158 0.107997 22 8 0 1.817347 2.220932 0.107775 23 8 0 2.015639 0.000452 0.291299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485237 0.000000 3 C 2.529737 1.521986 0.000000 4 C 2.755440 2.529773 1.485231 0.000000 5 C 2.407822 2.888972 2.482856 1.360084 0.000000 6 C 1.360088 2.482986 2.888717 2.407782 1.432685 7 H 1.101598 2.201418 3.509831 3.839489 3.415725 8 H 2.097688 1.127935 2.165561 3.254275 3.497460 9 H 3.253313 2.165564 1.127936 2.097638 3.001264 10 H 3.839440 3.509739 2.201455 1.101593 2.152535 11 H 3.387619 3.986780 3.480298 2.152148 1.099795 12 H 2.152128 3.480395 3.986498 3.387619 2.183619 13 H 3.315132 2.180520 1.123482 2.159766 3.363630 14 H 2.159858 1.123480 2.180547 3.314417 3.820940 15 C 2.927904 2.958201 3.496322 3.853812 4.189623 16 C 2.358799 2.924679 3.261756 3.054920 3.044800 17 C 3.054654 3.260981 2.925250 2.358844 2.703917 18 C 3.853475 3.495272 2.958841 2.927852 3.779855 19 H 2.434548 3.462564 4.020686 3.671839 3.245284 20 H 3.671599 4.020071 3.462923 2.434492 2.569627 21 O 3.440378 3.472062 4.338275 4.906586 5.164369 22 O 4.906215 4.337237 3.472533 3.440205 4.506192 23 O 3.792716 3.348207 3.349160 3.792882 4.534316 6 7 8 9 10 6 C 0.000000 7 H 2.152497 0.000000 8 H 3.002151 2.593524 0.000000 9 H 3.496010 4.212818 2.245372 0.000000 10 H 3.415721 4.909552 4.213743 2.594142 0.000000 11 H 2.183628 4.304214 4.541593 3.877885 2.516343 12 H 1.099797 2.516239 3.878648 4.539871 4.304296 13 H 3.821355 4.171136 2.895722 1.798692 2.475239 14 H 3.363501 2.475701 1.798567 2.896531 4.170077 15 C 3.780066 3.007799 3.977737 4.576945 4.498114 16 C 2.704104 2.690183 3.993665 4.361650 3.735030 17 C 3.044756 3.734920 4.361199 3.994273 2.690115 18 C 4.189491 4.497969 4.575874 3.979042 3.007603 19 H 2.569904 2.480284 4.398090 5.049843 4.428607 20 H 3.245236 4.428496 5.049849 4.398448 2.480148 21 O 4.506467 3.143438 4.291077 5.328944 5.628936 22 O 5.164172 5.628760 5.327910 4.292683 3.143106 23 O 4.534337 4.144457 4.376692 4.378230 4.144445 11 12 13 14 15 11 H 0.000000 12 H 2.483911 0.000000 13 H 4.294826 4.914034 0.000000 14 H 4.913517 4.294781 2.294712 0.000000 15 C 5.062348 4.468786 3.313025 2.394720 0.000000 16 C 3.767686 3.286512 3.426249 2.930715 1.490741 17 C 3.286123 3.767906 2.932454 3.424120 2.310356 18 C 4.468435 5.062456 2.396631 3.310454 2.278438 19 H 3.813376 2.781023 4.377402 3.585713 2.261429 20 H 2.780494 3.813627 3.586945 4.375472 3.370581 21 O 6.076510 5.088701 4.160810 2.666053 1.218727 22 O 5.088321 6.076549 2.667240 4.158330 3.406472 23 O 5.384325 5.384526 2.736346 2.733866 1.410092 16 17 18 19 20 16 C 0.000000 17 C 1.367363 0.000000 18 C 2.310360 1.490737 0.000000 19 H 1.091108 2.222489 3.370599 0.000000 20 H 2.222481 1.091110 2.261423 2.741716 0.000000 21 O 2.507222 3.515497 3.406470 2.932309 4.557909 22 O 3.515496 2.507210 1.218726 4.557920 2.932287 23 O 2.351817 2.351811 1.410087 3.367715 3.367696 21 22 23 21 O 0.000000 22 O 4.441091 0.000000 23 O 2.236860 2.236858 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2039270 0.8663885 0.6687055 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9820166604 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.613341051737E-01 A.U. after 13 cycles Convg = 0.3955D-08 -V/T = 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.60D-01 Max=4.03D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.97D-02 Max=4.04D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.18D-03 Max=8.35D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.37D-03 Max=2.16D-02 LinEq1: Iter= 4 NonCon= 72 RMS=3.30D-04 Max=3.24D-03 LinEq1: Iter= 5 NonCon= 72 RMS=5.44D-05 Max=5.40D-04 LinEq1: Iter= 6 NonCon= 72 RMS=8.30D-06 Max=7.76D-05 LinEq1: Iter= 7 NonCon= 68 RMS=1.32D-06 Max=1.18D-05 LinEq1: Iter= 8 NonCon= 25 RMS=1.93D-07 Max=2.36D-06 LinEq1: Iter= 9 NonCon= 2 RMS=3.29D-08 Max=4.26D-07 LinEq1: Iter= 10 NonCon= 0 RMS=5.48D-09 Max=4.32D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 93.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013608526 -0.003988456 0.008552056 2 6 -0.001292315 -0.000070110 0.001187448 3 6 -0.001255092 0.000073121 0.001178190 4 6 -0.013619008 0.003984207 0.008547534 5 6 0.000549243 0.001490992 0.000486401 6 6 0.000553067 -0.001497913 0.000485262 7 1 -0.001204808 -0.000362939 0.000862355 8 1 0.000610914 0.000121567 0.000729894 9 1 0.000619314 -0.000116702 0.000732712 10 1 -0.001206726 0.000362798 0.000861745 11 1 0.000603517 -0.000172535 -0.000513546 12 1 0.000603559 0.000171692 -0.000513813 13 1 0.000088845 -0.000028008 -0.000669604 14 1 0.000082350 0.000024347 -0.000664310 15 6 0.003436170 0.000248334 -0.001849522 16 6 0.011465753 0.001322990 -0.011685056 17 6 0.011465414 -0.001316471 -0.011682975 18 6 0.003435635 -0.000246994 -0.001846624 19 1 -0.000333546 -0.000105796 0.000509485 20 1 -0.000333747 0.000106061 0.000509715 21 8 -0.000586767 -0.000545159 0.000693564 22 8 -0.000592807 0.000545309 0.000702064 23 8 0.000519560 -0.000000336 0.003387026 ------------------------------------------------------------------- Cartesian Forces: Max 0.013619008 RMS 0.004089138 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 1.32655 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.531728 -1.382326 0.196876 2 6 0 -1.034176 -0.761065 1.450220 3 6 0 -1.035366 0.761027 1.450341 4 6 0 -1.532473 1.381781 0.196576 5 6 0 -2.361578 0.717449 -0.647741 6 6 0 -2.361331 -0.718590 -0.647425 7 1 0 -1.333706 -2.460065 0.084166 8 1 0 -1.720818 -1.122068 2.269153 9 1 0 -1.723512 1.120828 2.268541 10 1 0 -1.334735 2.459538 0.083589 11 1 0 -2.926420 1.239163 -1.434144 12 1 0 -2.926244 -1.240831 -1.433429 13 1 0 -0.013529 1.147648 1.712662 14 1 0 -0.011503 -1.146174 1.711491 15 6 0 1.375759 -1.138697 -0.235725 16 6 0 0.306748 -0.682102 -1.170115 17 6 0 0.306375 0.681911 -1.170179 18 6 0 1.375090 1.139188 -0.235790 19 1 0 -0.193310 -1.373975 -1.849248 20 1 0 -0.193995 1.373436 -1.849439 21 8 0 1.818095 -2.220634 0.108657 22 8 0 1.816847 2.221408 0.108442 23 8 0 2.016029 0.000452 0.294311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484720 0.000000 3 C 2.532097 1.522092 0.000000 4 C 2.764107 2.532136 1.484715 0.000000 5 C 2.410619 2.889539 2.482476 1.357064 0.000000 6 C 1.357067 2.482591 2.889303 2.410580 1.436039 7 H 1.101561 2.200550 3.511535 3.848626 3.418889 8 H 2.097098 1.128030 2.164796 3.255811 3.507515 9 H 3.254898 2.164799 1.128030 2.097053 3.012398 10 H 3.848579 3.511452 2.200585 1.101557 2.150378 11 H 3.387861 3.987613 3.482091 2.150041 1.099847 12 H 2.150021 3.482173 3.987354 3.387862 2.184265 13 H 3.317123 2.180317 1.123583 2.158825 3.357068 14 H 2.158914 1.123580 2.180346 3.316455 3.816008 15 C 2.949573 2.965265 3.502183 3.872660 4.193175 16 C 2.395616 2.944566 3.278823 3.083859 3.058036 17 C 3.083592 3.278071 2.945107 2.395662 2.718856 18 C 3.872315 3.501164 2.965862 2.949527 3.782890 19 H 2.445007 3.459653 4.019276 3.684147 3.243310 20 H 3.683906 4.018675 3.459986 2.444948 2.563750 21 O 3.454252 3.473555 4.339661 4.920511 5.164701 22 O 4.920130 4.338646 3.473978 3.454083 4.504769 23 O 3.808957 3.349595 3.350506 3.809132 4.534864 6 7 8 9 10 6 C 0.000000 7 H 2.150343 0.000000 8 H 3.013217 2.591189 0.000000 9 H 3.506156 4.212629 2.242898 0.000000 10 H 3.418885 4.919603 4.213508 2.591776 0.000000 11 H 2.184273 4.304218 4.554481 3.894980 2.515212 12 H 1.099848 2.515115 3.895673 4.552866 4.304298 13 H 3.816416 4.172585 2.894154 1.798266 2.473968 14 H 3.356934 2.474412 1.798145 2.894923 4.171590 15 C 3.783097 3.031426 3.982897 4.580641 4.516196 16 C 2.719041 2.724971 4.016610 4.381423 3.759806 17 C 3.057994 3.759689 4.380965 4.017199 2.724910 18 C 4.193044 4.516035 4.579591 3.984136 3.031250 19 H 2.564025 2.493629 4.399768 5.051905 4.442356 20 H 3.243263 4.442240 5.051883 4.400113 2.493492 21 O 4.505042 3.160977 4.289346 5.326673 5.643135 22 O 5.164503 5.642940 5.325652 4.290856 3.160663 23 O 4.534884 4.161614 4.373108 4.374585 4.161625 11 12 13 14 15 11 H 0.000000 12 H 2.479995 0.000000 13 H 4.289021 4.907814 0.000000 14 H 4.907300 4.288962 2.293824 0.000000 15 C 5.059562 4.466784 3.309638 2.390858 0.000000 16 C 3.770192 3.291467 3.429427 2.936035 1.491425 17 C 3.291074 3.770420 2.937691 3.427385 2.308982 18 C 4.466434 5.059674 2.392655 3.307177 2.277884 19 H 3.804037 2.767592 4.367849 3.572647 2.262916 20 H 2.767065 3.804293 3.573809 4.366000 3.373279 21 O 6.071314 5.083975 4.156081 2.659129 1.218544 22 O 5.083597 6.071358 2.660218 4.153702 3.406364 23 O 5.380499 5.380700 2.728899 2.726543 1.410157 16 17 18 19 20 16 C 0.000000 17 C 1.364013 0.000000 18 C 2.308985 1.491422 0.000000 19 H 1.090856 2.222045 3.373294 0.000000 20 H 2.222039 1.090857 2.262910 2.747411 0.000000 21 O 2.507291 3.513615 3.406362 2.931889 4.560700 22 O 3.513613 2.507280 1.218543 4.560708 2.931867 23 O 2.352034 2.352028 1.410152 3.371212 3.371194 21 22 23 21 O 0.000000 22 O 4.442042 0.000000 23 O 2.237603 2.237603 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1999791 0.8626041 0.6669733 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5465790343 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.639594345390E-01 A.U. after 13 cycles Convg = 0.2636D-08 -V/T = 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=3.95D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.92D-02 Max=4.08D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.90D-03 Max=8.05D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.18D-03 Max=1.84D-02 LinEq1: Iter= 4 NonCon= 72 RMS=2.74D-04 Max=2.57D-03 LinEq1: Iter= 5 NonCon= 72 RMS=4.78D-05 Max=4.34D-04 LinEq1: Iter= 6 NonCon= 72 RMS=7.44D-06 Max=7.66D-05 LinEq1: Iter= 7 NonCon= 66 RMS=1.19D-06 Max=1.13D-05 LinEq1: Iter= 8 NonCon= 21 RMS=1.76D-07 Max=2.29D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.97D-08 Max=3.87D-07 LinEq1: Iter= 10 NonCon= 0 RMS=4.81D-09 Max=4.18D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 92.56 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012493457 -0.003402702 0.007957642 2 6 -0.001567787 -0.000071022 0.001472462 3 6 -0.001532942 0.000074542 0.001463922 4 6 -0.012501954 0.003398157 0.007953944 5 6 0.000358655 0.001049619 0.000269823 6 6 0.000361937 -0.001056543 0.000267635 7 1 -0.001333027 -0.000363224 0.000926047 8 1 0.000614250 0.000088394 0.000727635 9 1 0.000622017 -0.000083731 0.000730102 10 1 -0.001334889 0.000363016 0.000925443 11 1 0.000504290 -0.000136245 -0.000425341 12 1 0.000504499 0.000135554 -0.000425808 13 1 0.000066730 -0.000048565 -0.000669325 14 1 0.000060773 0.000045255 -0.000664497 15 6 0.003742188 0.000239000 -0.002314742 16 6 0.010599685 0.000891413 -0.010711129 17 6 0.010599187 -0.000885458 -0.010709548 18 6 0.003741673 -0.000237380 -0.002312676 19 1 -0.000141478 -0.000076372 0.000306050 20 1 -0.000141771 0.000076621 0.000306359 21 8 -0.000536887 -0.000511462 0.000776049 22 8 -0.000542665 0.000511358 0.000784398 23 8 0.000350974 -0.000000223 0.003365554 ------------------------------------------------------------------- Cartesian Forces: Max 0.012501954 RMS 0.003790864 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 1.59188 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.547018 -1.386250 0.206548 2 6 0 -1.036300 -0.761112 1.452205 3 6 0 -1.037447 0.761078 1.452316 4 6 0 -1.547772 1.385698 0.206243 5 6 0 -2.361141 0.718716 -0.647438 6 6 0 -2.360889 -0.719865 -0.647126 7 1 0 -1.354370 -2.465420 0.098349 8 1 0 -1.712147 -1.121212 2.280487 9 1 0 -1.714733 1.120043 2.279915 10 1 0 -1.355426 2.464889 0.097764 11 1 0 -2.919719 1.237529 -1.440283 12 1 0 -2.919539 -1.239207 -1.439576 13 1 0 -0.012205 1.146917 1.702861 14 1 0 -0.010271 -1.145488 1.701758 15 6 0 1.380629 -1.138415 -0.238874 16 6 0 0.319769 -0.680847 -1.183042 17 6 0 0.319395 0.680663 -1.183104 18 6 0 1.379959 1.138908 -0.238937 19 1 0 -0.195321 -1.376208 -1.846892 20 1 0 -0.196011 1.375673 -1.847079 21 8 0 1.817635 -2.221105 0.109421 22 8 0 1.816382 2.221879 0.109214 23 8 0 2.016308 0.000452 0.297453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484349 0.000000 3 C 2.534288 1.522190 0.000000 4 C 2.771947 2.534328 1.484345 0.000000 5 C 2.413083 2.890258 2.482524 1.354697 0.000000 6 C 1.354700 2.482625 2.890043 2.413047 1.438582 7 H 1.101557 2.199718 3.513396 3.857480 3.421770 8 H 2.097316 1.128047 2.164278 3.257929 3.518419 9 H 3.257066 2.164282 1.128048 2.097275 3.024616 10 H 3.857436 3.513323 2.199749 1.101553 2.148467 11 H 3.388300 3.988524 3.483832 2.148311 1.099900 12 H 2.148293 3.483901 3.988289 3.388302 2.184664 13 H 3.318363 2.179948 1.123728 2.157510 3.350337 14 H 2.157594 1.123724 2.179977 3.317736 3.810586 15 C 2.971689 2.973828 3.509314 3.891633 4.197225 16 C 2.431758 2.964776 3.296406 3.112624 3.071307 17 C 3.112356 3.295676 2.965287 2.431805 2.733799 18 C 3.891282 3.508325 2.974381 2.971650 3.786722 19 H 2.458414 3.459715 4.020191 3.697650 3.243173 20 H 3.697407 4.019603 3.460021 2.458351 2.560960 21 O 3.468041 3.475572 4.341460 4.934002 5.165032 22 O 4.933612 4.340468 3.475946 3.467874 4.503745 23 O 3.824722 3.351395 3.352265 3.824904 4.535502 6 7 8 9 10 6 C 0.000000 7 H 2.148435 0.000000 8 H 3.025369 2.587783 0.000000 9 H 3.517150 4.212438 2.241256 0.000000 10 H 3.421766 4.930309 4.213271 2.588339 0.000000 11 H 2.184670 4.304595 4.567933 3.912246 2.513765 12 H 1.099902 2.513676 3.912875 4.566424 4.304671 13 H 3.810988 4.174307 2.892725 1.797864 2.473385 14 H 3.350196 2.473811 1.797748 2.893455 4.173375 15 C 3.786926 3.058575 3.989077 4.585432 4.536863 16 C 2.733982 2.762138 4.039633 4.401644 3.787136 17 C 3.071267 3.787011 4.401179 4.040202 2.762085 18 C 4.197095 4.536684 4.584404 3.990249 3.058419 19 H 2.561233 2.512715 4.404661 5.056719 4.458874 20 H 3.243126 4.458753 5.056668 4.404990 2.512578 21 O 4.504015 3.181419 4.287500 5.324654 5.659241 22 O 5.164834 5.659025 5.323645 4.288911 3.181124 23 O 4.535520 4.181105 4.369431 4.370847 4.181138 11 12 13 14 15 11 H 0.000000 12 H 2.476736 0.000000 13 H 4.282663 4.901132 0.000000 14 H 4.900620 4.282593 2.292405 0.000000 15 C 5.057814 4.465791 3.306518 2.387615 0.000000 16 C 3.773675 3.297074 3.432108 2.940560 1.492060 17 C 3.296681 3.773907 2.942133 3.430151 2.307993 18 C 4.465444 5.057930 2.389302 3.304165 2.277323 19 H 3.797276 2.757905 4.358949 3.560954 2.264041 20 H 2.757381 3.797533 3.562048 4.357177 3.375315 21 O 6.066817 5.079797 4.151017 2.652119 1.218402 22 O 5.079423 6.066863 2.653109 4.148737 3.406263 23 O 5.377216 5.377417 2.721106 2.718874 1.410232 16 17 18 19 20 16 C 0.000000 17 C 1.361510 0.000000 18 C 2.307996 1.492058 0.000000 19 H 1.090661 2.221771 3.375328 0.000000 20 H 2.221767 1.090662 2.264036 2.751881 0.000000 21 O 2.507281 3.512208 3.406260 2.931382 4.562836 22 O 3.512207 2.507270 1.218401 4.562843 2.931360 23 O 2.352505 2.352499 1.410226 3.374124 3.374108 21 22 23 21 O 0.000000 22 O 4.442985 0.000000 23 O 2.238335 2.238335 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1959762 0.8586114 0.6651744 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.0888366848 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.663863222260E-01 A.U. after 13 cycles Convg = 0.2284D-08 -V/T = 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.58D-01 Max=3.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.88D-02 Max=4.08D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.66D-03 Max=7.73D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.16D-03 Max=1.59D-02 LinEq1: Iter= 4 NonCon= 72 RMS=2.28D-04 Max=2.47D-03 LinEq1: Iter= 5 NonCon= 72 RMS=4.21D-05 Max=3.76D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.71D-06 Max=7.45D-05 LinEq1: Iter= 7 NonCon= 66 RMS=1.07D-06 Max=9.99D-06 LinEq1: Iter= 8 NonCon= 21 RMS=1.63D-07 Max=2.26D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.74D-08 Max=3.46D-07 LinEq1: Iter= 10 NonCon= 0 RMS=4.26D-09 Max=3.81D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 91.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011296753 -0.002782871 0.007254067 2 6 -0.001770244 -0.000062334 0.001662623 3 6 -0.001737867 0.000066109 0.001654512 4 6 -0.011303491 0.002778243 0.007251075 5 6 0.000230565 0.000729504 0.000113974 6 6 0.000233614 -0.000736227 0.000110969 7 1 -0.001382370 -0.000332739 0.000942172 8 1 0.000583201 0.000056281 0.000688621 9 1 0.000590414 -0.000051893 0.000690715 10 1 -0.001384138 0.000332469 0.000941607 11 1 0.000404994 -0.000101374 -0.000338497 12 1 0.000405402 0.000100816 -0.000339129 13 1 0.000036066 -0.000062153 -0.000637540 14 1 0.000030690 0.000059157 -0.000633084 15 6 0.003856890 0.000207161 -0.002583500 16 6 0.009644604 0.000607643 -0.009608022 17 6 0.009644067 -0.000602260 -0.009606820 18 6 0.003856452 -0.000205373 -0.002582042 19 1 0.000007483 -0.000050611 0.000139907 20 1 0.000007162 0.000050848 0.000140249 21 8 -0.000434779 -0.000445468 0.000793565 22 8 -0.000440252 0.000445239 0.000801640 23 8 0.000218290 -0.000000166 0.003142938 ------------------------------------------------------------------- Cartesian Forces: Max 0.011303491 RMS 0.003456442 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 1.85723 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.562087 -1.389715 0.216171 2 6 0 -1.038874 -0.761144 1.454582 3 6 0 -1.039977 0.761115 1.454681 4 6 0 -1.562850 1.389157 0.215862 5 6 0 -2.360842 0.719683 -0.647315 6 6 0 -2.360587 -0.720841 -0.647007 7 1 0 -1.377252 -2.470843 0.113832 8 1 0 -1.703399 -1.120760 2.292125 9 1 0 -1.705876 1.119664 2.291591 10 1 0 -1.378336 2.470309 0.113237 11 1 0 -2.913885 1.236228 -1.445572 12 1 0 -2.913696 -1.237914 -1.444878 13 1 0 -0.011231 1.145984 1.692832 14 1 0 -0.009390 -1.144599 1.691798 15 6 0 1.386005 -1.138150 -0.242573 16 6 0 0.332684 -0.679881 -1.195693 17 6 0 0.332309 0.679704 -1.195753 18 6 0 1.385335 1.138646 -0.242634 19 1 0 -0.195157 -1.377901 -1.846369 20 1 0 -0.195854 1.377370 -1.846551 21 8 0 1.817264 -2.221551 0.110248 22 8 0 1.816005 2.222324 0.110049 23 8 0 2.016510 0.000452 0.300588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484087 0.000000 3 C 2.536252 1.522259 0.000000 4 C 2.778871 2.536291 1.484084 0.000000 5 C 2.415197 2.891093 2.482899 1.352798 0.000000 6 C 1.352801 2.482987 2.890899 2.415164 1.440524 7 H 1.101578 2.198904 3.515278 3.865805 3.424361 8 H 2.098069 1.128005 2.163999 3.260415 3.529840 9 H 3.259605 2.164004 1.128005 2.098031 3.037455 10 H 3.865765 3.515213 2.198932 1.101575 2.146730 11 H 3.388853 3.989493 3.485503 2.146869 1.099950 12 H 2.146852 3.485561 3.989283 3.388856 2.184935 13 H 3.318953 2.179438 1.123903 2.155944 3.343455 14 H 2.156021 1.123898 2.179468 3.318364 3.804777 15 C 2.994157 2.983707 3.517566 3.910650 4.201693 16 C 2.467261 2.985252 3.314385 3.141090 3.084571 17 C 3.140821 3.313678 2.985733 2.467307 2.748717 18 C 3.910295 3.516608 2.984217 2.994122 3.791193 19 H 2.474410 3.462445 4.023188 3.712140 3.244654 20 H 3.711895 4.022611 3.462722 2.474340 2.560838 21 O 3.481836 3.478153 4.343687 4.947073 5.165397 22 O 4.946675 4.342717 3.478477 3.481670 4.503064 23 O 3.840058 3.353670 3.354498 3.840247 4.536191 6 7 8 9 10 6 C 0.000000 7 H 2.146702 0.000000 8 H 3.038145 2.583419 0.000000 9 H 3.528663 4.212168 2.240425 0.000000 10 H 3.424358 4.941152 4.212955 2.583940 0.000000 11 H 2.184940 4.305271 4.581599 3.929282 2.512121 12 H 1.099951 2.512042 3.929851 4.580197 4.305342 13 H 3.805174 4.176205 2.891489 1.797505 2.473445 14 H 3.343308 2.473852 1.797395 2.892179 4.175335 15 C 3.791393 3.088476 3.996175 4.591235 4.559513 16 C 2.748898 2.801121 4.062620 4.422129 3.816357 17 C 3.084532 3.816223 4.421660 4.063167 2.801076 18 C 4.201564 4.559316 4.590229 3.997279 3.088341 19 H 2.561109 2.536584 4.412261 5.063873 4.477576 20 H 3.244605 4.477448 5.063791 4.412572 2.536444 21 O 4.503332 3.204230 4.285720 5.323014 5.676743 22 O 5.165199 5.676506 5.322018 4.287030 3.203955 23 O 4.536208 4.202356 4.365898 4.367251 4.202413 11 12 13 14 15 11 H 0.000000 12 H 2.474142 0.000000 13 H 4.275877 4.894129 0.000000 14 H 4.893620 4.275797 2.290583 0.000000 15 C 5.057067 4.465750 3.303835 2.385154 0.000000 16 C 3.778110 3.303404 3.434477 2.944585 1.492626 17 C 3.303014 3.778343 2.946075 3.432608 2.307254 18 C 4.465409 5.057183 2.386730 3.301589 2.276796 19 H 3.792860 2.751590 4.350835 3.550713 2.264888 20 H 2.751071 3.793114 3.551739 4.349139 3.376812 21 O 6.063050 5.076214 4.145872 2.645334 1.218287 22 O 5.075845 6.063096 2.646224 4.143690 3.406175 23 O 5.374478 5.374676 2.713360 2.711250 1.410310 16 17 18 19 20 16 C 0.000000 17 C 1.359585 0.000000 18 C 2.307257 1.492625 0.000000 19 H 1.090518 2.221545 3.376823 0.000000 20 H 2.221542 1.090518 2.264884 2.755271 0.000000 21 O 2.507231 3.511127 3.406172 2.930859 4.564420 22 O 3.511125 2.507220 1.218286 4.564425 2.930838 23 O 2.353079 2.353074 1.410304 3.376500 3.376487 21 22 23 21 O 0.000000 22 O 4.443875 0.000000 23 O 2.239023 2.239023 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1919809 0.8544367 0.6633177 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.6149571845 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.686028899987E-01 A.U. after 12 cycles Convg = 0.9649D-08 -V/T = 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.57D-01 Max=3.81D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.85D-02 Max=4.03D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.43D-03 Max=7.41D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.14D-03 Max=1.39D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.90D-04 Max=2.40D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.71D-05 Max=3.49D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.10D-06 Max=7.14D-05 LinEq1: Iter= 7 NonCon= 66 RMS=9.79D-07 Max=1.02D-05 LinEq1: Iter= 8 NonCon= 21 RMS=1.57D-07 Max=2.28D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.57D-08 Max=3.00D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.80D-09 Max=3.44D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 90.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010154612 -0.002219579 0.006551555 2 6 -0.001913013 -0.000049696 0.001768529 3 6 -0.001883180 0.000053490 0.001760703 4 6 -0.010159842 0.002215036 0.006549105 5 6 0.000142487 0.000509922 0.000015882 6 6 0.000145532 -0.000516265 0.000012306 7 1 -0.001368280 -0.000284316 0.000921564 8 1 0.000529102 0.000031338 0.000630035 9 1 0.000535797 -0.000027284 0.000631755 10 1 -0.001369920 0.000283994 0.000921058 11 1 0.000318297 -0.000071923 -0.000263823 12 1 0.000318897 0.000071476 -0.000264578 13 1 0.000001625 -0.000068187 -0.000585405 14 1 -0.000003156 0.000065467 -0.000581274 15 6 0.003813957 0.000165241 -0.002667857 16 6 0.008724417 0.000425306 -0.008535386 17 6 0.008723914 -0.000420458 -0.008534471 18 6 0.003813625 -0.000163373 -0.002666853 19 1 0.000112729 -0.000030114 0.000016155 20 1 0.000112408 0.000030337 0.000016504 21 8 -0.000292088 -0.000365610 0.000756433 22 8 -0.000297215 0.000365336 0.000764122 23 8 0.000148517 -0.000000137 0.002783940 ------------------------------------------------------------------- Cartesian Forces: Max 0.010159842 RMS 0.003127828 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26538 NET REACTION COORDINATE UP TO THIS POINT = 2.12261 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.576983 -1.392731 0.225742 2 6 0 -1.041903 -0.761158 1.457310 3 6 0 -1.042962 0.761134 1.457397 4 6 0 -1.577753 1.392166 0.225429 5 6 0 -2.360657 0.720430 -0.647318 6 6 0 -2.360396 -0.721598 -0.647016 7 1 0 -1.401746 -2.476120 0.130263 8 1 0 -1.694886 -1.120639 2.303827 9 1 0 -1.697251 1.119616 2.303329 10 1 0 -1.402859 2.475581 0.129659 11 1 0 -2.908841 1.235229 -1.450100 12 1 0 -2.908641 -1.236923 -1.449421 13 1 0 -0.010746 1.144926 1.682836 14 1 0 -0.008996 -1.143585 1.681873 15 6 0 1.391766 -1.137915 -0.246668 16 6 0 0.345534 -0.679113 -1.208071 17 6 0 0.345158 0.678944 -1.208130 18 6 0 1.391095 1.138414 -0.246727 19 1 0 -0.193156 -1.379134 -1.847441 20 1 0 -0.193860 1.378607 -1.847618 21 8 0 1.817038 -2.221953 0.111094 22 8 0 1.815774 2.222726 0.110904 23 8 0 2.016696 0.000452 0.303581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483899 0.000000 3 C 2.537969 1.522292 0.000000 4 C 2.784897 2.538005 1.483897 0.000000 5 C 2.416987 2.892002 2.483506 1.351242 0.000000 6 C 1.351245 2.483582 2.891830 2.416958 1.442028 7 H 1.101615 2.198098 3.517076 3.873457 3.426671 8 H 2.099137 1.127920 2.163913 3.263074 3.541475 9 H 3.262319 2.163918 1.127920 2.099103 3.050537 10 H 3.873421 3.517020 2.198123 1.101612 2.145140 11 H 3.389464 3.990495 3.487093 2.145652 1.099993 12 H 2.145637 3.487141 3.990311 3.389468 2.185152 13 H 3.319025 2.178831 1.124094 2.154222 3.336449 14 H 2.154293 1.124089 2.178860 3.318473 3.798683 15 C 3.016881 2.994700 3.526772 3.929660 4.206500 16 C 2.502227 3.005989 3.332709 3.169251 3.097843 17 C 3.168983 3.332027 3.006438 2.502272 2.763633 18 C 3.929301 3.525847 2.995165 3.016850 3.796159 19 H 2.492639 3.467513 4.028011 3.727466 3.247541 20 H 3.727219 4.027446 3.467762 2.492562 2.562992 21 O 3.495731 3.481345 4.346371 4.959792 5.165844 22 O 4.959387 4.345422 3.481618 3.495565 4.502707 23 O 3.855067 3.356511 3.357295 3.855261 4.536936 6 7 8 9 10 6 C 0.000000 7 H 2.145115 0.000000 8 H 3.051166 2.578302 0.000000 9 H 3.540391 4.211752 2.240257 0.000000 10 H 3.426668 4.951701 4.212492 2.578788 0.000000 11 H 2.185156 4.306158 4.595190 3.945827 2.510397 12 H 1.099994 2.510327 3.946340 4.593896 4.306223 13 H 3.799076 4.178198 2.890457 1.797206 2.474062 14 H 3.336298 2.474449 1.797103 2.891106 4.177390 15 C 3.796356 3.120348 4.004090 4.597929 4.583547 16 C 2.763810 2.841365 4.085546 4.442784 3.846881 17 C 3.097805 3.846738 4.442311 4.086071 2.841329 18 C 4.206372 4.583332 4.596947 4.005125 3.120234 19 H 2.563261 2.564250 4.422108 5.072963 4.497903 20 H 3.247489 4.497768 5.072850 4.422400 2.564109 21 O 4.502972 3.228860 4.284225 5.321861 5.695165 22 O 5.165645 5.694907 5.320877 4.285431 3.228604 23 O 4.536951 4.224830 4.362759 4.364049 4.224910 11 12 13 14 15 11 H 0.000000 12 H 2.472152 0.000000 13 H 4.268770 4.886925 0.000000 14 H 4.886422 4.268683 2.288512 0.000000 15 C 5.057201 4.466533 3.301725 2.383576 0.000000 16 C 3.783417 3.310446 3.436772 2.948424 1.493116 17 C 3.310063 3.783646 2.949830 3.434991 2.306680 18 C 4.466199 5.057314 2.385040 3.299587 2.276329 19 H 3.790478 2.748182 4.343618 3.541957 2.265533 20 H 2.747672 3.790725 3.542914 4.341997 3.377888 21 O 6.059981 5.073217 4.140899 2.639058 1.218191 22 O 5.072856 6.060023 2.639849 4.138814 3.406105 23 O 5.372242 5.372435 2.706047 2.704059 1.410386 16 17 18 19 20 16 C 0.000000 17 C 1.358057 0.000000 18 C 2.306683 1.493115 0.000000 19 H 1.090418 2.221303 3.377897 0.000000 20 H 2.221301 1.090418 2.265530 2.757741 0.000000 21 O 2.507165 3.510269 3.406101 2.930373 4.565555 22 O 3.510267 2.507155 1.218190 4.565558 2.930353 23 O 2.353653 2.353648 1.410380 3.378402 3.378391 21 22 23 21 O 0.000000 22 O 4.444680 0.000000 23 O 2.239642 2.239643 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1880328 0.8500961 0.6614041 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.1287960028 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.706152850829E-01 A.U. after 12 cycles Convg = 0.7866D-08 -V/T = 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.56D-01 Max=3.75D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.82D-02 Max=3.96D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.23D-03 Max=7.10D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.12D-03 Max=1.23D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.76D-04 Max=2.33D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.25D-05 Max=3.34D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.58D-06 Max=6.76D-05 LinEq1: Iter= 7 NonCon= 66 RMS=9.22D-07 Max=1.07D-05 LinEq1: Iter= 8 NonCon= 21 RMS=1.56D-07 Max=2.32D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.42D-08 Max=2.48D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.38D-09 Max=3.07D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 89.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009120404 -0.001748695 0.005897464 2 6 -0.002014203 -0.000037801 0.001810533 3 6 -0.001986966 0.000041406 0.001802937 4 6 -0.009124389 0.001744364 0.005895400 5 6 0.000076162 0.000362859 -0.000031706 6 6 0.000079324 -0.000368685 -0.000035603 7 1 -0.001310357 -0.000229702 0.000875764 8 1 0.000462765 0.000014912 0.000564914 9 1 0.000468949 -0.000011230 0.000566277 10 1 -0.001311840 0.000229338 0.000875323 11 1 0.000249174 -0.000049434 -0.000204589 12 1 0.000249939 0.000049078 -0.000205423 13 1 -0.000032699 -0.000068119 -0.000522967 14 1 -0.000036896 0.000065640 -0.000519144 15 6 0.003657997 0.000122783 -0.002610405 16 6 0.007888302 0.000306028 -0.007563842 17 6 0.007887867 -0.000301657 -0.007563148 18 6 0.003657784 -0.000120910 -0.002609747 19 1 0.000183825 -0.000014809 -0.000071991 20 1 0.000183523 0.000015016 -0.000071653 21 8 -0.000124561 -0.000284455 0.000680446 22 8 -0.000129304 0.000284191 0.000687642 23 8 0.000146006 -0.000000119 0.002353517 ------------------------------------------------------------------- Cartesian Forces: Max 0.009124389 RMS 0.002823388 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26539 NET REACTION COORDINATE UP TO THIS POINT = 2.38800 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.591754 -1.395339 0.235267 2 6 0 -1.045402 -0.761155 1.460356 3 6 0 -1.046416 0.761136 1.460430 4 6 0 -1.592531 1.394767 0.234951 5 6 0 -2.360576 0.721017 -0.647388 6 6 0 -2.360310 -0.722194 -0.647093 7 1 0 -1.427310 -2.481099 0.147313 8 1 0 -1.686861 -1.120754 2.315440 9 1 0 -1.689114 1.119805 2.314974 10 1 0 -1.428452 2.480555 0.146700 11 1 0 -2.904458 1.234479 -1.453993 12 1 0 -2.904241 -1.236181 -1.453332 13 1 0 -0.010863 1.143814 1.673086 14 1 0 -0.009201 -1.142517 1.672195 15 6 0 1.397794 -1.137717 -0.251010 16 6 0 0.358365 -0.678487 -1.220205 17 6 0 0.357989 0.678324 -1.220264 18 6 0 1.397123 1.138219 -0.251069 19 1 0 -0.189575 -1.379984 -1.849913 20 1 0 -0.190285 1.379461 -1.850084 21 8 0 1.817012 -2.222302 0.111916 22 8 0 1.815741 2.223075 0.111735 23 8 0 2.016937 0.000452 0.306323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483757 0.000000 3 C 2.539449 1.522291 0.000000 4 C 2.790106 2.539481 1.483755 0.000000 5 C 2.418497 2.892940 2.484255 1.349946 0.000000 6 C 1.349948 2.484319 2.892790 2.418472 1.443211 7 H 1.101659 2.197304 3.518728 3.880376 3.428714 8 H 2.100372 1.127807 2.163959 3.265759 3.553078 9 H 3.265059 2.163965 1.127807 2.100340 3.063573 10 H 3.880344 3.518679 2.197326 1.101657 2.143690 11 H 3.390094 3.991500 3.488586 2.144615 1.100029 12 H 2.144603 3.488626 3.991340 3.390098 2.185347 13 H 3.318711 2.178172 1.124294 2.152414 3.329341 14 H 2.152477 1.124289 2.178200 3.318194 3.792385 15 C 3.039775 3.006623 3.536783 3.948629 4.211573 16 C 2.536778 3.027013 3.351377 3.197163 3.111169 17 C 3.196897 3.350721 3.027430 2.536822 2.778598 18 C 3.948269 3.535891 3.007043 3.039747 3.801504 19 H 2.512831 3.474662 4.034470 3.743553 3.251695 20 H 3.743303 4.033916 3.474880 2.512747 2.567136 21 O 3.509810 3.485205 4.349552 4.972253 5.166421 22 O 4.971841 4.348626 3.485426 3.509643 4.502674 23 O 3.869876 3.360024 3.360765 3.870073 4.537775 6 7 8 9 10 6 C 0.000000 7 H 2.143669 0.000000 8 H 3.064145 2.572680 0.000000 9 H 3.552084 4.211153 2.240560 0.000000 10 H 3.428712 4.961655 4.211845 2.573130 0.000000 11 H 2.185350 4.307165 4.608502 3.961732 2.508688 12 H 1.100030 2.508628 3.962194 4.607313 4.307224 13 H 3.792772 4.180228 2.889612 1.796976 2.475134 14 H 3.329186 2.475500 1.796880 2.890221 4.179481 15 C 3.801695 3.153498 4.012736 4.605397 4.608441 16 C 2.778770 2.882387 4.108447 4.463577 3.878233 17 C 3.111130 3.878082 4.463104 4.108947 2.882360 18 C 4.211446 4.608209 4.604442 4.013699 3.153405 19 H 2.567403 2.594871 4.433874 5.083685 4.519408 20 H 3.251638 4.519264 5.083542 4.434142 2.594727 21 O 4.502936 3.254820 4.283228 5.321284 5.714114 22 O 5.166220 5.713834 5.320313 4.284329 3.254582 23 O 4.537787 4.248084 4.360249 4.361473 4.248188 11 12 13 14 15 11 H 0.000000 12 H 2.470660 0.000000 13 H 4.261424 4.879601 0.000000 14 H 4.879106 4.261332 2.286333 0.000000 15 C 5.058048 4.467973 3.300280 2.382934 0.000000 16 C 3.789474 3.318128 3.439222 2.952357 1.493534 17 C 3.317755 3.789696 2.953677 3.437530 2.306220 18 C 4.467649 5.058156 2.384288 3.298249 2.275936 19 H 3.789824 2.747248 4.337398 3.534710 2.266037 20 H 2.746751 3.790060 3.535597 4.335852 3.378641 21 O 6.057531 5.070766 4.136316 2.633526 1.218106 22 O 5.070415 6.057567 2.634218 4.134327 3.406051 23 O 5.370444 5.370628 2.699499 2.697633 1.410456 16 17 18 19 20 16 C 0.000000 17 C 1.356811 0.000000 18 C 2.306222 1.493533 0.000000 19 H 1.090353 2.221018 3.378648 0.000000 20 H 2.221016 1.090353 2.266035 2.759445 0.000000 21 O 2.507102 3.509570 3.406048 2.929960 4.566331 22 O 3.509568 2.507093 1.218106 4.566333 2.929942 23 O 2.354168 2.354164 1.410450 3.379890 3.379880 21 22 23 21 O 0.000000 22 O 4.445377 0.000000 23 O 2.240178 2.240178 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1841531 0.8455972 0.6594291 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.6323055540 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.724378813636E-01 A.U. after 12 cycles Convg = 0.5650D-08 -V/T = 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.56D-01 Max=3.70D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.80D-02 Max=3.86D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.05D-03 Max=6.80D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.10D-03 Max=1.14D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.74D-04 Max=2.27D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.81D-05 Max=3.23D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.16D-06 Max=6.34D-05 LinEq1: Iter= 7 NonCon= 66 RMS=9.01D-07 Max=1.11D-05 LinEq1: Iter= 8 NonCon= 21 RMS=1.58D-07 Max=2.29D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.26D-08 Max=1.99D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.99D-09 Max=2.65D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 89.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008204940 -0.001373079 0.005305915 2 6 -0.002089035 -0.000029014 0.001809456 3 6 -0.002064415 0.000032266 0.001802095 4 6 -0.008207903 0.001369032 0.005304113 5 6 0.000020252 0.000264890 -0.000038398 6 6 0.000023577 -0.000270107 -0.000042393 7 1 -0.001226603 -0.000177062 0.000814996 8 1 0.000392624 0.000005425 0.000501254 9 1 0.000398285 -0.000002128 0.000502291 10 1 -0.001227919 0.000176671 0.000814626 11 1 0.000197253 -0.000033613 -0.000159682 12 1 0.000198146 0.000033329 -0.000160556 13 1 -0.000064310 -0.000064244 -0.000457863 14 1 -0.000067953 0.000061985 -0.000454345 15 6 0.003433707 0.000085599 -0.002462135 16 6 0.007147717 0.000225244 -0.006712914 17 6 0.007147346 -0.000221285 -0.006712369 18 6 0.003433609 -0.000083778 -0.002461729 19 1 0.000231510 -0.000004101 -0.000134392 20 1 0.000231229 0.000004298 -0.000134071 21 8 0.000051380 -0.000209210 0.000581687 22 8 0.000047049 0.000208980 0.000588299 23 8 0.000199395 -0.000000099 0.001906115 ------------------------------------------------------------------- Cartesian Forces: Max 0.008207903 RMS 0.002549566 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26540 NET REACTION COORDINATE UP TO THIS POINT = 2.65340 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.606435 -1.397592 0.244749 2 6 0 -1.049394 -0.761139 1.463694 3 6 0 -1.050364 0.761125 1.463754 4 6 0 -1.607216 1.397011 0.244429 5 6 0 -2.360604 0.721485 -0.647467 6 6 0 -2.360332 -0.722672 -0.647179 7 1 0 -1.453498 -2.485690 0.164699 8 1 0 -1.679520 -1.121021 2.326873 9 1 0 -1.681661 1.120145 2.326437 10 1 0 -1.454668 2.485140 0.164078 11 1 0 -2.900589 1.233919 -1.457378 12 1 0 -2.900353 -1.235627 -1.456738 13 1 0 -0.011662 1.142698 1.663738 14 1 0 -0.010087 -1.141444 1.662920 15 6 0 1.403993 -1.137556 -0.255479 16 6 0 0.371216 -0.677964 -1.232131 17 6 0 0.370840 0.677809 -1.232189 18 6 0 1.403323 1.138061 -0.255537 19 1 0 -0.184580 -1.380521 -1.853655 20 1 0 -0.185297 1.380002 -1.853819 21 8 0 1.817229 -2.222590 0.112678 22 8 0 1.815953 2.223363 0.112506 23 8 0 2.017309 0.000451 0.308733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483642 0.000000 3 C 2.540717 1.522263 0.000000 4 C 2.794603 2.540745 1.483641 0.000000 5 C 2.419774 2.893864 2.485066 1.348854 0.000000 6 C 1.348856 2.485121 2.893735 2.419753 1.444157 7 H 1.101706 2.196535 3.520208 3.886561 3.430514 8 H 2.101684 1.127676 2.164090 3.268378 3.564465 9 H 3.267733 2.164097 1.127676 2.101656 3.076361 10 H 3.886534 3.520167 2.196553 1.101704 2.142383 11 H 3.390711 3.992473 3.489968 2.143725 1.100058 12 H 2.143714 3.490001 3.992335 3.390715 2.185528 13 H 3.318117 2.177498 1.124497 2.150560 3.322140 14 H 2.150615 1.124492 2.177524 3.317634 3.785937 15 C 3.062764 3.019330 3.547481 3.967534 4.216857 16 C 2.571019 3.048364 3.370410 3.224895 3.124601 17 C 3.224631 3.369780 3.048748 2.571061 2.793670 18 C 3.967173 3.546623 3.019706 3.062738 3.807136 19 H 2.534810 3.483726 4.042453 3.760390 3.257054 20 H 3.760139 4.041911 3.483912 2.534717 2.573109 21 O 3.524137 3.489786 4.353280 4.984546 5.167174 22 O 4.984128 4.352375 3.489955 3.523967 4.502979 23 O 3.884603 3.364316 3.365014 3.884804 4.538759 6 7 8 9 10 6 C 0.000000 7 H 2.142365 0.000000 8 H 3.076878 2.566788 0.000000 9 H 3.563560 4.210370 2.241167 0.000000 10 H 3.430513 4.970830 4.211014 2.567203 0.000000 11 H 2.185531 4.308213 4.621397 3.976932 2.507062 12 H 1.100059 2.507011 3.977346 4.620311 4.308266 13 H 3.786316 4.182249 2.888931 1.796823 2.476569 14 H 3.321984 2.476913 1.796735 2.889498 4.181561 15 C 3.807322 3.187361 4.022048 4.613542 4.633778 16 C 2.793836 2.923797 4.131384 4.484518 3.910048 17 C 3.124561 3.909889 4.484048 4.131856 2.923779 18 C 4.216729 4.633530 4.612615 4.022939 3.187288 19 H 2.573373 2.627796 4.447360 5.095856 4.541773 20 H 3.256992 4.541622 5.095686 4.447603 2.627649 21 O 4.503238 3.281704 4.282916 5.321356 5.733294 22 O 5.166971 5.732993 5.320400 4.283910 3.281485 23 O 4.538768 4.271785 4.358571 4.359728 4.271911 11 12 13 14 15 11 H 0.000000 12 H 2.469546 0.000000 13 H 4.253891 4.872199 0.000000 14 H 4.871715 4.253794 2.284143 0.000000 15 C 5.059436 4.469903 3.299551 2.383253 0.000000 16 C 3.796148 3.326349 3.442015 2.956607 1.493889 17 C 3.325991 3.796361 2.957841 3.440413 2.305845 18 C 4.469593 5.059535 2.384496 3.297628 2.275618 19 H 3.790651 2.748447 4.332273 3.529009 2.266443 20 H 2.747966 3.790873 3.529827 4.330802 3.379147 21 O 6.055603 5.068800 4.132286 2.628918 1.218031 22 O 5.068461 6.055631 2.629513 4.130391 3.406010 23 O 5.369014 5.369187 2.693974 2.692227 1.410515 16 17 18 19 20 16 C 0.000000 17 C 1.355773 0.000000 18 C 2.305846 1.493888 0.000000 19 H 1.090315 2.220683 3.379152 0.000000 20 H 2.220682 1.090316 2.266441 2.760523 0.000000 21 O 2.507056 3.508991 3.406006 2.929639 4.566825 22 O 3.508990 2.507048 1.218031 4.566825 2.929623 23 O 2.354598 2.354594 1.410509 3.381024 3.381016 21 22 23 21 O 0.000000 22 O 4.445953 0.000000 23 O 2.240621 2.240621 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1803523 0.8409435 0.6573859 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.1262412389 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.740884488296E-01 A.U. after 12 cycles Convg = 0.5506D-08 -V/T = 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.55D-01 Max=3.66D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.78D-02 Max=3.76D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.88D-03 Max=6.51D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.08D-03 Max=1.09D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.71D-04 Max=2.21D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.73D-05 Max=3.11D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.77D-06 Max=5.89D-05 LinEq1: Iter= 7 NonCon= 64 RMS=9.11D-07 Max=1.13D-05 LinEq1: Iter= 8 NonCon= 19 RMS=1.59D-07 Max=2.15D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.08D-08 Max=1.76D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.63D-09 Max=2.19D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 88.73 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007400365 -0.001080167 0.004776569 2 6 -0.002146780 -0.000023605 0.001782147 3 6 -0.002124761 0.000026405 0.001775071 4 6 -0.007402501 0.001076441 0.004774948 5 6 -0.000031412 0.000199186 -0.000015115 6 6 -0.000027942 -0.000203754 -0.000019027 7 1 -0.001130823 -0.000130757 0.000747265 8 1 0.000324266 0.000000441 0.000443023 9 1 0.000329394 0.000002472 0.000443775 10 1 -0.001131966 0.000130350 0.000746962 11 1 0.000159391 -0.000023172 -0.000126160 12 1 0.000160370 0.000022946 -0.000127035 13 1 -0.000091809 -0.000058677 -0.000394978 14 1 -0.000094939 0.000056621 -0.000391766 15 6 0.003178777 0.000056209 -0.002268103 16 6 0.006498051 0.000168555 -0.005978070 17 6 0.006497734 -0.000164952 -0.005977627 18 6 0.003178780 -0.000054477 -0.002267866 19 1 0.000264003 0.000002761 -0.000179308 20 1 0.000263748 -0.000002574 -0.000179012 21 8 0.000221492 -0.000143473 0.000473605 22 8 0.000217604 0.000143290 0.000479568 23 8 0.000289689 -0.000000070 0.001481134 ------------------------------------------------------------------- Cartesian Forces: Max 0.007402501 RMS 0.002307266 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26540 NET REACTION COORDINATE UP TO THIS POINT = 2.91880 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.621041 -1.399540 0.254180 2 6 0 -1.053904 -0.761115 1.467304 3 6 0 -1.054831 0.761105 1.467349 4 6 0 -1.621826 1.398952 0.253856 5 6 0 -2.360754 0.721865 -0.647501 6 6 0 -2.360475 -0.723060 -0.647221 7 1 0 -1.479958 -2.489846 0.182186 8 1 0 -1.673005 -1.121381 2.338081 9 1 0 -1.675035 1.120576 2.337670 10 1 0 -1.481154 2.489289 0.181557 11 1 0 -2.897109 1.233493 -1.460361 12 1 0 -2.896849 -1.235206 -1.459743 13 1 0 -0.013199 1.141603 1.654905 14 1 0 -0.011707 -1.140393 1.654159 15 6 0 1.410292 -1.137430 -0.259986 16 6 0 0.384112 -0.677522 -1.243877 17 6 0 0.383735 0.677374 -1.243934 18 6 0 1.409621 1.137939 -0.260044 19 1 0 -0.178269 -1.380805 -1.858589 20 1 0 -0.178993 1.380291 -1.858747 21 8 0 1.817721 -2.222814 0.113348 22 8 0 1.816439 2.223587 0.113185 23 8 0 2.017876 0.000451 0.310762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483543 0.000000 3 C 2.541803 1.522221 0.000000 4 C 2.798492 2.541827 1.483542 0.000000 5 C 2.420860 2.894735 2.485873 1.347927 0.000000 6 C 1.347929 2.485919 2.894626 2.420842 1.444925 7 H 1.101751 2.195805 3.521514 3.892045 3.432094 8 H 2.103025 1.127533 2.164271 3.270886 3.575508 9 H 3.270295 2.164278 1.127533 2.102999 3.088758 10 H 3.892022 3.521479 2.195821 1.101749 2.141220 11 H 3.391292 3.993380 3.491220 2.142956 1.100082 12 H 2.142948 3.491248 3.993264 3.391297 2.185694 13 H 3.317317 2.176832 1.124701 2.148685 3.314856 14 H 2.148733 1.124696 2.176856 3.316867 3.779374 15 C 3.085781 3.032722 3.558786 3.986353 4.222314 16 C 2.605019 3.070078 3.389831 3.252497 3.138190 17 C 3.252236 3.389228 3.070429 2.605058 2.808903 18 C 3.985992 3.557962 3.033054 3.085757 3.813001 19 H 2.558463 3.494612 4.051914 3.778006 3.263617 20 H 3.777754 4.051383 3.494767 2.558360 2.580838 21 O 3.538742 3.495138 4.357597 4.996741 5.168141 22 O 4.996318 4.356714 3.495255 3.538570 4.503638 23 O 3.899345 3.369481 3.370136 3.899548 4.539946 6 7 8 9 10 6 C 0.000000 7 H 2.141205 0.000000 8 H 3.089224 2.560829 0.000000 9 H 3.574688 4.209431 2.241958 0.000000 10 H 3.432093 4.979135 4.210029 2.561209 0.000000 11 H 2.185697 4.309238 4.633791 3.991397 2.505563 12 H 1.100083 2.505520 3.991768 4.632805 4.309283 13 H 3.779743 4.184221 2.888387 1.796750 2.478286 14 H 3.314699 2.478606 1.796670 2.888915 4.183589 15 C 3.813180 3.221504 4.031988 4.622299 4.659239 16 C 2.809062 2.965288 4.154415 4.505632 3.942051 17 C 3.138147 3.941884 4.505167 4.154858 2.965277 18 C 4.222185 4.658976 4.621403 4.032806 3.221450 19 H 2.581097 2.662542 4.462463 5.109384 4.564793 20 H 3.263548 4.564634 5.109188 4.462679 2.662393 21 O 4.503893 3.309189 4.283428 5.322143 5.752490 22 O 5.167935 5.752169 5.321202 4.284316 3.308986 23 O 4.539951 4.295690 4.357882 4.358971 4.295837 11 12 13 14 15 11 H 0.000000 12 H 2.468699 0.000000 13 H 4.246206 4.864739 0.000000 14 H 4.864269 4.246106 2.281996 0.000000 15 C 5.061214 4.472185 3.299564 2.384542 0.000000 16 C 3.803322 3.335013 3.445288 2.961340 1.494190 17 C 3.334674 3.803520 2.962487 3.443775 2.305534 18 C 4.471892 5.061302 2.385678 3.297747 2.275369 19 H 3.792787 2.751537 4.328328 3.524902 2.266780 20 H 2.751076 3.792990 3.525650 4.326932 3.379465 21 O 6.054109 5.067263 4.128918 2.625364 1.217963 22 O 5.066939 6.054125 2.625865 4.127115 3.405973 23 O 5.367899 5.368059 2.689649 2.688019 1.410562 16 17 18 19 20 16 C 0.000000 17 C 1.354896 0.000000 18 C 2.305535 1.494189 0.000000 19 H 1.090298 2.220304 3.379469 0.000000 20 H 2.220304 1.090299 2.266778 2.761096 0.000000 21 O 2.507035 3.508507 3.405969 2.929418 4.567099 22 O 3.508506 2.507028 1.217963 4.567099 2.929405 23 O 2.354938 2.354935 1.410556 3.381864 3.381857 21 22 23 21 O 0.000000 22 O 4.446401 0.000000 23 O 2.240969 2.240970 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1766351 0.8361381 0.6552678 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.6108095621 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.755856188630E-01 A.U. after 12 cycles Convg = 0.4796D-08 -V/T = 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.55D-01 Max=3.63D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.77D-02 Max=3.64D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.73D-03 Max=6.24D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.05D-03 Max=1.04D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.69D-04 Max=2.15D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.72D-05 Max=2.95D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.56D-06 Max=5.30D-05 LinEq1: Iter= 7 NonCon= 58 RMS=9.33D-07 Max=1.21D-05 LinEq1: Iter= 8 NonCon= 20 RMS=1.57D-07 Max=1.97D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.92D-08 Max=1.63D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.35D-09 Max=1.98D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 88.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006692820 -0.000852915 0.004304147 2 6 -0.002191075 -0.000020714 0.001740287 3 6 -0.002171594 0.000023013 0.001733567 4 6 -0.006694296 0.000849518 0.004302660 5 6 -0.000082021 0.000154452 0.000027497 6 6 -0.000078490 -0.000158382 0.000023808 7 1 -0.001032272 -0.000092306 0.000678171 8 1 0.000260846 -0.000002085 0.000391626 9 1 0.000265436 0.000004627 0.000392140 10 1 -0.001033241 0.000091895 0.000677925 11 1 0.000131725 -0.000016577 -0.000100866 12 1 0.000132746 0.000016398 -0.000101711 13 1 -0.000114654 -0.000052828 -0.000336872 14 1 -0.000117320 0.000050966 -0.000333970 15 6 0.002920516 0.000034767 -0.002061155 16 6 0.005929555 0.000127618 -0.005346262 17 6 0.005929275 -0.000124318 -0.005345877 18 6 0.002920601 -0.000033145 -0.002061037 19 1 0.000286560 0.000006596 -0.000212182 20 1 0.000286329 -0.000006414 -0.000211909 21 8 0.000375349 -0.000088676 0.000365955 22 8 0.000371918 0.000088551 0.000371232 23 8 0.000396927 -0.000000041 0.001102828 ------------------------------------------------------------------- Cartesian Forces: Max 0.006694296 RMS 0.002094850 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26540 NET REACTION COORDINATE UP TO THIS POINT = 3.18420 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.635570 -1.401228 0.263545 2 6 0 -1.058951 -0.761089 1.471172 3 6 0 -1.059836 0.761083 1.471201 4 6 0 -1.636358 1.400633 0.263217 5 6 0 -2.361046 0.722176 -0.647443 6 6 0 -2.360759 -0.723379 -0.647171 7 1 0 -1.506413 -2.493552 0.199581 8 1 0 -1.667415 -1.121799 2.349038 9 1 0 -1.669337 1.121061 2.348649 10 1 0 -1.507633 2.492987 0.198944 11 1 0 -2.893927 1.233156 -1.463016 12 1 0 -2.893640 -1.234874 -1.462422 13 1 0 -0.015499 1.140539 1.646666 14 1 0 -0.014086 -1.139372 1.645991 15 6 0 1.416643 -1.137333 -0.264472 16 6 0 0.397068 -0.677144 -1.255465 17 6 0 0.396690 0.677003 -1.255521 18 6 0 1.415972 1.137845 -0.264530 19 1 0 -0.170702 -1.380892 -1.864663 20 1 0 -0.171433 1.380384 -1.864814 21 8 0 1.818505 -2.222976 0.113906 22 8 0 1.817218 2.223749 0.113751 23 8 0 2.018683 0.000451 0.312394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483453 0.000000 3 C 2.542733 1.522172 0.000000 4 C 2.801861 2.542754 1.483452 0.000000 5 C 2.421788 2.895523 2.486627 1.347136 0.000000 6 C 1.347138 2.486665 2.895432 2.421774 1.445555 7 H 1.101791 2.195130 3.522655 3.896871 3.433475 8 H 2.104371 1.127381 2.164484 3.273267 3.586121 9 H 3.272727 2.164492 1.127381 2.104347 3.100667 10 H 3.896852 3.522626 2.195143 1.101790 2.140201 11 H 3.391822 3.994197 3.492331 2.142290 1.100101 12 H 2.142283 3.492353 3.994099 3.391826 2.185839 13 H 3.316358 2.176184 1.124906 2.146803 3.307499 14 H 2.146843 1.124901 2.176206 3.315940 3.772721 15 C 3.108769 3.046734 3.570644 4.005065 4.227928 16 C 2.638807 3.092181 3.409659 3.279996 3.151980 17 C 3.279739 3.409084 3.092499 2.638843 2.824342 18 C 4.004705 3.569854 3.047022 3.108745 3.819066 19 H 2.583703 3.507270 4.062833 3.796433 3.271411 20 H 3.796179 4.062315 3.507392 2.583589 2.590297 21 O 3.553631 3.501291 4.362534 5.008883 5.169354 22 O 5.008456 4.361673 3.501357 3.553456 4.504667 23 O 3.914161 3.375580 3.376192 3.914365 4.541387 6 7 8 9 10 6 C 0.000000 7 H 2.140188 0.000000 8 H 3.101085 2.554954 0.000000 9 H 3.585381 4.208380 2.242861 0.000000 10 H 3.433475 4.986539 4.208932 2.555300 0.000000 11 H 2.185841 4.310194 4.645632 4.005119 2.504217 12 H 1.100102 2.504181 4.005451 4.644740 4.310233 13 H 3.773078 4.186107 2.887962 1.796758 2.480217 14 H 3.307343 2.480513 1.796686 2.888450 4.185530 15 C 3.819238 3.255599 4.042535 4.631632 4.684589 16 C 2.824494 3.006615 4.177588 4.526942 3.974031 17 C 3.151933 3.973857 4.526484 4.178001 3.006612 18 C 4.227797 4.684311 4.630767 4.043280 3.255562 19 H 2.590552 2.698747 4.479124 5.124224 4.588333 20 H 3.271333 4.588167 5.124005 4.479312 2.698595 21 O 4.504917 3.337009 4.284862 5.323692 5.771545 22 O 5.169144 5.771205 5.322768 4.285645 3.336822 23 O 4.541388 4.319615 4.358288 4.359310 4.319781 11 12 13 14 15 11 H 0.000000 12 H 2.468030 0.000000 13 H 4.238401 4.857233 0.000000 14 H 4.856779 4.238300 2.279912 0.000000 15 C 5.063274 4.474722 3.300331 2.386809 0.000000 16 C 3.810902 3.344048 3.449137 2.966673 1.494447 17 C 3.343729 3.811084 2.967735 3.447713 2.305276 18 C 4.474448 5.063349 2.387842 3.298617 2.275178 19 H 3.796120 2.756359 4.325637 3.522436 2.267068 20 H 2.755920 3.796302 3.523114 4.324313 3.379642 21 O 6.052978 5.066110 4.126276 2.622950 1.217901 22 O 5.065803 6.052981 2.623361 4.124562 3.405934 23 O 5.367065 5.367208 2.686629 2.685112 1.410596 16 17 18 19 20 16 C 0.000000 17 C 1.354147 0.000000 18 C 2.305277 1.494447 0.000000 19 H 1.090297 2.219892 3.379644 0.000000 20 H 2.219892 1.090297 2.267066 2.761276 0.000000 21 O 2.507041 3.508100 3.405930 2.929298 4.567208 22 O 3.508099 2.507035 1.217901 4.567207 2.929286 23 O 2.355197 2.355194 1.410591 3.382469 3.382463 21 22 23 21 O 0.000000 22 O 4.446724 0.000000 23 O 2.241226 2.241227 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1730038 0.8311857 0.6530698 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.0861112413 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.769474042251E-01 A.U. after 12 cycles Convg = 0.4440D-08 -V/T = 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=3.59D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.76D-02 Max=3.51D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.58D-03 Max=5.99D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.03D-03 Max=9.98D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.67D-04 Max=2.09D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.71D-05 Max=2.77D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.45D-06 Max=4.18D-05 LinEq1: Iter= 7 NonCon= 58 RMS=9.31D-07 Max=1.20D-05 LinEq1: Iter= 8 NonCon= 18 RMS=1.53D-07 Max=1.79D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.80D-08 Max=1.49D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.16D-09 Max=1.94D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006068010 -0.000675353 0.003882294 2 6 -0.002221895 -0.000019240 0.001690889 3 6 -0.002204841 0.000021034 0.001684606 4 6 -0.006068961 0.000672275 0.003880923 5 6 -0.000133308 0.000123319 0.000080527 6 6 -0.000129817 -0.000126655 0.000077168 7 1 -0.000936437 -0.000061575 0.000611193 8 1 0.000203831 -0.000003438 0.000347059 9 1 0.000207889 0.000005633 0.000347382 10 1 -0.000937243 0.000061170 0.000610996 11 1 0.000110840 -0.000012490 -0.000081202 12 1 0.000111861 0.000012348 -0.000081990 13 1 -0.000132816 -0.000047381 -0.000284516 14 1 -0.000135066 0.000045708 -0.000281924 15 6 0.002675747 0.000020150 -0.001861430 16 6 0.005431910 0.000097416 -0.004803087 17 6 0.005431645 -0.000094378 -0.004802723 18 6 0.002675876 -0.000018641 -0.001861378 19 1 0.000302254 0.000008219 -0.000236142 20 1 0.000302046 -0.000008037 -0.000235891 21 8 0.000506616 -0.000044970 0.000264941 22 8 0.000503655 0.000044903 0.000269517 23 8 0.000504223 -0.000000016 0.000782789 ------------------------------------------------------------------- Cartesian Forces: Max 0.006068961 RMS 0.001909455 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26540 NET REACTION COORDINATE UP TO THIS POINT = 3.44960 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.650006 -1.402690 0.272821 2 6 0 -1.064540 -0.761062 1.475286 3 6 0 -1.065386 0.761059 1.475300 4 6 0 -1.650797 1.402087 0.272489 5 6 0 -2.361503 0.722433 -0.647252 6 6 0 -2.361207 -0.723644 -0.646988 7 1 0 -1.532646 -2.496810 0.216730 8 1 0 -1.662811 -1.122255 2.359731 9 1 0 -1.664629 1.121582 2.359361 10 1 0 -1.533888 2.496239 0.216088 11 1 0 -2.890992 1.232877 -1.465387 12 1 0 -2.890677 -1.234600 -1.464817 13 1 0 -0.018566 1.139507 1.639078 14 1 0 -0.017226 -1.138382 1.638473 15 6 0 1.423018 -1.137258 -0.268906 16 6 0 0.410091 -0.676819 -1.266910 17 6 0 0.409713 0.676686 -1.266965 18 6 0 1.422348 1.137773 -0.268964 19 1 0 -0.161926 -1.380832 -1.871831 20 1 0 -0.162663 1.380330 -1.871975 21 8 0 1.819585 -2.223078 0.114336 22 8 0 1.818293 2.223851 0.114189 23 8 0 2.019757 0.000451 0.313639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483367 0.000000 3 C 2.543530 1.522122 0.000000 4 C 2.804777 2.543547 1.483366 0.000000 5 C 2.422583 2.896211 2.487295 1.346460 0.000000 6 C 1.346462 2.487327 2.896136 2.422572 1.446077 7 H 1.101826 2.194518 3.523641 3.901086 3.434676 8 H 2.105707 1.127223 2.164720 3.275520 3.596247 9 H 3.275028 2.164727 1.127223 2.105685 3.112021 10 H 3.901070 3.523617 2.194529 1.101824 2.139319 11 H 3.392289 3.994907 3.493292 2.141712 1.100117 12 H 2.141706 3.493311 3.994826 3.392293 2.185959 13 H 3.315271 2.175558 1.125112 2.144922 3.300092 14 H 2.144956 1.125108 2.175579 3.314883 3.766007 15 C 3.131677 3.061319 3.583018 4.023646 4.233698 16 C 2.672388 3.114687 3.429904 3.307395 3.166010 17 C 3.307141 3.429356 3.114972 2.672419 2.840031 18 C 4.023288 3.582262 3.061566 3.131653 3.825328 19 H 2.610439 3.521650 4.075196 3.815689 3.280466 20 H 3.815434 4.074691 3.521740 2.610315 2.601475 21 O 3.568784 3.508255 4.368107 5.020994 5.170836 22 O 5.020564 4.367267 3.508274 3.568605 4.506078 23 O 3.929075 3.382634 3.383206 3.929280 4.543127 6 7 8 9 10 6 C 0.000000 7 H 2.139309 0.000000 8 H 3.112396 2.549274 0.000000 9 H 3.595583 4.207262 2.243838 0.000000 10 H 3.434676 4.993049 4.207770 2.549587 0.000000 11 H 2.185961 4.311055 4.656888 4.018090 2.503032 12 H 1.100117 2.503003 4.018388 4.656085 4.311087 13 H 3.766351 4.187877 2.887638 1.796845 2.482302 14 H 3.299938 2.482575 1.796782 2.888088 4.187351 15 C 3.825491 3.289403 4.053677 4.641521 4.709651 16 C 2.840174 3.047586 4.200936 4.548467 4.005825 17 C 3.165958 4.005644 4.548018 4.201317 3.047589 18 C 4.233564 4.709362 4.640687 4.054353 3.289382 19 H 2.601725 2.736123 4.497292 5.140348 4.612305 20 H 3.280380 4.612132 5.140109 4.497450 2.735967 21 O 4.506322 3.364947 4.287271 5.326034 5.790344 22 O 5.170622 5.789987 5.325126 4.287953 3.364772 23 O 4.543123 4.343417 4.359847 4.360804 4.343600 11 12 13 14 15 11 H 0.000000 12 H 2.467478 0.000000 13 H 4.230514 4.849698 0.000000 14 H 4.849263 4.230412 2.277889 0.000000 15 C 5.065550 4.477459 3.301852 2.390062 0.000000 16 C 3.818833 3.353409 3.453629 2.972690 1.494670 17 C 3.353114 3.818996 2.973669 3.452291 2.305060 18 C 4.477206 5.065609 2.390995 3.300238 2.275032 19 H 3.800589 2.762811 4.324250 3.521641 2.267321 20 H 2.762397 3.800749 3.522251 4.322997 3.379714 21 O 6.052164 5.065311 4.124393 2.621723 1.217844 22 O 5.065022 6.052151 2.622048 4.122763 3.405886 23 O 5.366494 5.366620 2.684957 2.683546 1.410617 16 17 18 19 20 16 C 0.000000 17 C 1.353505 0.000000 18 C 2.305061 1.494670 0.000000 19 H 1.090305 2.219462 3.379716 0.000000 20 H 2.219463 1.090306 2.267320 2.761162 0.000000 21 O 2.507076 3.507757 3.405883 2.929270 4.567197 22 O 3.507757 2.507071 1.217844 4.567196 2.929260 23 O 2.355389 2.355386 1.410612 3.382892 3.382888 21 22 23 21 O 0.000000 22 O 4.446929 0.000000 23 O 2.241400 2.241400 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1694596 0.8260937 0.6507890 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.5523749182 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.781903074789E-01 A.U. after 12 cycles Convg = 0.4119D-08 -V/T = 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=3.56D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.75D-02 Max=3.38D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.45D-03 Max=5.75D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.02D-03 Max=9.58D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.65D-04 Max=2.04D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.69D-05 Max=2.57D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.36D-06 Max=3.86D-05 LinEq1: Iter= 7 NonCon= 56 RMS=8.46D-07 Max=1.12D-05 LinEq1: Iter= 8 NonCon= 18 RMS=1.44D-07 Max=1.56D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.71D-08 Max=1.34D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.04D-09 Max=1.89D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005513069 -0.000534746 0.003504930 2 6 -0.002237613 -0.000018321 0.001637428 3 6 -0.002222843 0.000019648 0.001631651 4 6 -0.005513601 0.000531964 0.003503665 5 6 -0.000186284 0.000100967 0.000137455 6 6 -0.000182935 -0.000103776 0.000134477 7 1 -0.000846132 -0.000037685 0.000548188 8 1 0.000153636 -0.000004300 0.000308688 9 1 0.000157180 0.000006174 0.000308866 10 1 -0.000846792 0.000037296 0.000548032 11 1 0.000094169 -0.000009925 -0.000065292 12 1 0.000095155 0.000009813 -0.000066007 13 1 -0.000146552 -0.000042543 -0.000237998 14 1 -0.000148439 0.000041050 -0.000235706 15 6 0.002452547 0.000010781 -0.001678889 16 6 0.004995672 0.000074733 -0.004335295 17 6 0.004995412 -0.000071923 -0.004334934 18 6 0.002452702 -0.000009392 -0.001678870 19 1 0.000312900 0.000008373 -0.000252954 20 1 0.000312710 -0.000008192 -0.000252724 21 8 0.000612591 -0.000011662 0.000173958 22 8 0.000610095 0.000011654 0.000177850 23 8 0.000599491 0.000000013 0.000523481 ------------------------------------------------------------------- Cartesian Forces: Max 0.005513601 RMS 0.001747652 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26540 NET REACTION COORDINATE UP TO THIS POINT = 3.71500 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.664326 -1.403951 0.281984 2 6 0 -1.070663 -0.761038 1.479633 3 6 0 -1.071472 0.761037 1.479631 4 6 0 -1.665118 1.403340 0.281648 5 6 0 -2.362154 0.722648 -0.646897 6 6 0 -2.361850 -0.723865 -0.646641 7 1 0 -1.558485 -2.499638 0.233512 8 1 0 -1.659226 -1.122741 2.370154 9 1 0 -1.660946 1.122128 2.369799 10 1 0 -1.559747 2.499058 0.232864 11 1 0 -2.888287 1.232637 -1.467494 12 1 0 -2.887941 -1.234364 -1.466948 13 1 0 -0.022381 1.138504 1.632182 14 1 0 -0.021108 -1.137419 1.631644 15 6 0 1.429404 -1.137201 -0.273272 16 6 0 0.423185 -0.676539 -1.278225 17 6 0 0.422807 0.676413 -1.278279 18 6 0 1.428735 1.137719 -0.273329 19 1 0 -0.151986 -1.380669 -1.880038 20 1 0 -0.152730 1.380173 -1.880175 21 8 0 1.820952 -2.223127 0.114629 22 8 0 1.819655 2.223901 0.114490 23 8 0 2.021102 0.000451 0.314526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483285 0.000000 3 C 2.544211 1.522076 0.000000 4 C 2.807291 2.544225 1.483284 0.000000 5 C 2.423263 2.896792 2.487862 1.345882 0.000000 6 C 1.345883 2.487888 2.896730 2.423254 1.446513 7 H 1.101854 2.193973 3.524485 3.904731 3.435713 8 H 2.107026 1.127060 2.164973 3.277649 3.605852 9 H 3.277202 2.164981 1.127061 2.107005 3.122777 10 H 3.904718 3.524466 2.193982 1.101853 2.138567 11 H 3.392690 3.995504 3.494105 2.141210 1.100129 12 H 2.141205 3.494120 3.995437 3.392693 2.186053 13 H 3.314075 2.174955 1.125320 2.143051 3.292671 14 H 2.143078 1.125316 2.174973 3.313716 3.759267 15 C 3.154462 3.076445 3.595881 4.042073 4.239640 16 C 2.705750 3.137595 3.450564 3.334684 3.180317 17 C 3.334435 3.450043 3.137849 2.705776 2.856009 18 C 4.041717 3.595156 3.076653 3.154438 3.831798 19 H 2.638570 3.537697 4.088977 3.835774 3.290808 20 H 3.835518 4.088484 3.537756 2.638435 2.614359 21 O 3.584162 3.516017 4.374310 5.033076 5.172610 22 O 5.032642 4.373490 3.515991 3.583979 4.507882 23 O 3.944082 3.390627 3.391161 3.944287 4.545200 6 7 8 9 10 6 C 0.000000 7 H 2.138558 0.000000 8 H 3.123114 2.543862 0.000000 9 H 3.605256 4.206115 2.244870 0.000000 10 H 3.435713 4.998695 4.206582 2.544144 0.000000 11 H 2.186055 4.311805 4.667541 4.030309 2.502010 12 H 1.100129 2.501986 4.030577 4.666819 4.311832 13 H 3.759597 4.189507 2.887403 1.797010 2.484491 14 H 3.292519 2.484742 1.796954 2.887818 4.189028 15 C 3.831952 3.322732 4.065409 4.651952 4.734298 16 C 2.856144 3.088050 4.224477 4.570217 4.037304 17 C 3.180260 4.037118 4.569779 4.224826 3.088058 18 C 4.239503 4.733998 4.651149 4.066017 3.322724 19 H 2.614604 2.774423 4.516906 5.157719 4.636639 20 H 3.290713 4.636459 5.157462 4.517033 2.774263 21 O 4.508121 3.392814 4.290674 5.329178 5.808798 22 O 5.172391 5.808426 5.328288 4.291260 3.392651 23 O 4.545189 4.366973 4.362567 4.363460 4.367171 11 12 13 14 15 11 H 0.000000 12 H 2.467001 0.000000 13 H 4.222590 4.842163 0.000000 14 H 4.841749 4.222487 2.275923 0.000000 15 C 5.068013 4.480377 3.304128 2.394304 0.000000 16 C 3.827091 3.363086 3.458812 2.979453 1.494863 17 C 3.362815 3.827234 2.980353 3.457556 2.304880 18 C 4.480146 5.068056 2.395143 3.302608 2.274920 19 H 3.806166 2.770830 4.324202 3.522529 2.267547 20 H 2.770441 3.806303 3.523074 4.323016 3.379713 21 O 6.051640 5.064851 4.123276 2.621694 1.217791 22 O 5.064582 6.051612 2.621941 4.121727 3.405827 23 O 5.366188 5.366296 2.684623 2.683313 1.410626 16 17 18 19 20 16 C 0.000000 17 C 1.352952 0.000000 18 C 2.304881 1.494863 0.000000 19 H 1.090321 2.219028 3.379714 0.000000 20 H 2.219029 1.090321 2.267547 2.760842 0.000000 21 O 2.507136 3.507469 3.405824 2.929321 4.567104 22 O 3.507468 2.507131 1.217790 4.567103 2.929312 23 O 2.355528 2.355525 1.410621 3.383182 3.383178 21 22 23 21 O 0.000000 22 O 4.447029 0.000000 23 O 2.241500 2.241500 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1660029 0.8208725 0.6484250 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.0100333317 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.793288501899E-01 A.U. after 12 cycles Convg = 0.4258D-08 -V/T = 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=3.54D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.74D-02 Max=3.25D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.34D-03 Max=5.53D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.97D-04 Max=9.22D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.63D-04 Max=2.00D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.66D-05 Max=2.36D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.31D-06 Max=4.01D-05 LinEq1: Iter= 7 NonCon= 54 RMS=8.43D-07 Max=1.11D-05 LinEq1: Iter= 8 NonCon= 18 RMS=1.26D-07 Max=1.22D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.59D-08 Max=1.24D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.98D-09 Max=1.81D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.26 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005016926 -0.000421852 0.003166418 2 6 -0.002236605 -0.000017447 0.001581121 3 6 -0.002223940 0.000018358 0.001575906 4 6 -0.005017138 0.000419340 0.003165262 5 6 -0.000241493 0.000084285 0.000194124 6 6 -0.000238380 -0.000086643 0.000191549 7 1 -0.000762485 -0.000019551 0.000489946 8 1 0.000110133 -0.000004937 0.000275632 9 1 0.000113193 0.000006521 0.000275704 10 1 -0.000763011 0.000019182 0.000489821 11 1 0.000079958 -0.000008237 -0.000051894 12 1 0.000080878 0.000008148 -0.000052523 13 1 -0.000156239 -0.000038268 -0.000196976 14 1 -0.000157810 0.000036949 -0.000194973 15 6 0.002253037 0.000005166 -0.001516650 16 6 0.004612496 0.000057446 -0.003931364 17 6 0.004612224 -0.000054837 -0.003930989 18 6 0.002253193 -0.000003888 -0.001516630 19 1 0.000319622 0.000007680 -0.000263757 20 1 0.000319448 -0.000007497 -0.000263549 21 8 0.000693249 0.000012461 0.000094477 22 8 0.000691204 -0.000012414 0.000097715 23 8 0.000675392 0.000000035 0.000321629 ------------------------------------------------------------------- Cartesian Forces: Max 0.005017138 RMS 0.001605883 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26540 NET REACTION COORDINATE UP TO THIS POINT = 3.98040 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.678499 -1.405031 0.291009 2 6 0 -1.077295 -0.761017 1.484196 3 6 0 -1.078069 0.761017 1.484179 4 6 0 -1.679293 1.404413 0.290669 5 6 0 -2.363032 0.722826 -0.646352 6 6 0 -2.362719 -0.724050 -0.646104 7 1 0 -1.583793 -2.502055 0.249828 8 1 0 -1.656667 -1.123250 2.380302 9 1 0 -1.658295 1.122692 2.379958 10 1 0 -1.585072 2.501467 0.249175 11 1 0 -2.885822 1.232423 -1.469338 12 1 0 -2.885447 -1.234154 -1.468814 13 1 0 -0.026908 1.137527 1.626006 14 1 0 -0.025697 -1.136481 1.625530 15 6 0 1.435798 -1.137154 -0.277564 16 6 0 0.436358 -0.676297 -1.289423 17 6 0 0.435979 0.676178 -1.289475 18 6 0 1.435129 1.137676 -0.277622 19 1 0 -0.140932 -1.380441 -1.889220 20 1 0 -0.141682 1.379953 -1.889351 21 8 0 1.822589 -2.223133 0.114783 22 8 0 1.821288 2.223906 0.114650 23 8 0 2.022707 0.000451 0.315099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483205 0.000000 3 C 2.544786 1.522035 0.000000 4 C 2.809444 2.544798 1.483204 0.000000 5 C 2.423841 2.897265 2.488323 1.345388 0.000000 6 C 1.345389 2.488344 2.897215 2.423833 1.446877 7 H 1.101875 2.193495 3.525198 3.907849 3.436599 8 H 2.108322 1.126894 2.165243 3.279658 3.614911 9 H 3.279253 2.165251 1.126895 2.108302 3.132907 10 H 3.907838 3.525183 2.193502 1.101874 2.137931 11 H 3.393024 3.995990 3.494775 2.140775 1.100138 12 H 2.140771 3.494788 3.995935 3.393026 2.186123 13 H 3.312789 2.174372 1.125528 2.141198 3.285280 14 H 2.141220 1.125525 2.174388 3.312457 3.752546 15 C 3.177087 3.092073 3.609200 4.060326 4.245779 16 C 2.738876 3.160900 3.471632 3.361848 3.194944 17 C 3.361603 3.471135 3.161123 2.738897 2.872324 18 C 4.059973 3.608506 3.092245 3.177062 3.838500 19 H 2.667980 3.555334 4.104131 3.856667 3.302451 20 H 3.856411 4.103649 3.555362 2.667832 2.628926 21 O 3.599718 3.524543 4.381120 5.045116 5.174691 22 O 5.044680 4.380321 3.524475 3.599531 4.510089 23 O 3.959153 3.399506 3.400003 3.959357 4.547628 6 7 8 9 10 6 C 0.000000 7 H 2.137925 0.000000 8 H 3.133209 2.538766 0.000000 9 H 3.614377 4.204973 2.245943 0.000000 10 H 3.436600 5.003522 4.205401 2.539020 0.000000 11 H 2.186124 4.312440 4.677578 4.041775 2.501141 12 H 1.100138 2.501122 4.042016 4.676930 4.312461 13 H 3.752861 4.190980 2.887246 1.797245 2.486740 14 H 3.285131 2.486969 1.797197 2.887628 4.190545 15 C 3.838646 3.355447 4.077718 4.662911 4.758432 16 C 2.872450 3.127890 4.248223 4.592199 4.068371 17 C 3.194882 4.068181 4.591772 4.248541 3.127902 18 C 4.245639 4.758123 4.662140 4.078263 3.355451 19 H 2.629168 2.813430 4.537887 5.176287 4.661275 20 H 3.302346 4.661089 5.176015 4.537984 2.813265 21 O 4.510322 3.420450 4.295060 5.333115 5.826839 22 O 5.174467 5.826454 5.332242 4.295555 3.420297 23 O 4.547612 4.390176 4.366413 4.367247 4.390387 11 12 13 14 15 11 H 0.000000 12 H 2.466577 0.000000 13 H 4.214682 4.834669 0.000000 14 H 4.834276 4.214579 2.274007 0.000000 15 C 5.070663 4.483486 3.307153 2.399529 0.000000 16 C 3.835683 3.373096 3.464721 2.987008 1.495034 17 C 3.372851 3.835805 2.987832 3.463543 2.304729 18 C 4.483277 5.070690 2.400281 3.305721 2.274831 19 H 3.812844 2.780379 4.325503 3.525091 2.267752 20 H 2.780014 3.812958 3.525574 4.324381 3.379664 21 O 6.051400 5.064728 4.122919 2.622848 1.217741 22 O 5.064479 6.051355 2.623022 4.121446 3.405755 23 O 5.366156 5.366244 2.685580 2.684363 1.410624 16 17 18 19 20 16 C 0.000000 17 C 1.352475 0.000000 18 C 2.304730 1.495035 0.000000 19 H 1.090340 2.218604 3.379665 0.000000 20 H 2.218605 1.090340 2.267752 2.760394 0.000000 21 O 2.507216 3.507226 3.405752 2.929432 4.566962 22 O 3.507225 2.507212 1.217741 4.566960 2.929425 23 O 2.355627 2.355625 1.410619 3.383374 3.383372 21 22 23 21 O 0.000000 22 O 4.447039 0.000000 23 O 2.241540 2.241540 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1626339 0.8155348 0.6459790 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.4597091188 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.803754331525E-01 A.U. after 12 cycles Convg = 0.3994D-08 -V/T = 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=3.52D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.73D-02 Max=3.11D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.23D-03 Max=5.32D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.80D-04 Max=8.91D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.61D-04 Max=1.95D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.63D-05 Max=2.16D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.27D-06 Max=4.16D-05 LinEq1: Iter= 7 NonCon= 54 RMS=8.49D-07 Max=1.09D-05 LinEq1: Iter= 8 NonCon= 18 RMS=1.41D-07 Max=1.44D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.64D-08 Max=1.29D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.96D-09 Max=1.77D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004570233 -0.000330329 0.002861710 2 6 -0.002217993 -0.000016393 0.001521981 3 6 -0.002207239 0.000016952 0.001517351 4 6 -0.004570202 0.000328059 0.002860661 5 6 -0.000299142 0.000071269 0.000248189 6 6 -0.000296339 -0.000073253 0.000246017 7 1 -0.000685648 -0.000006135 0.000436625 8 1 0.000072920 -0.000005443 0.000246990 9 1 0.000075531 0.000006768 0.000246991 10 1 -0.000686059 0.000005792 0.000436524 11 1 0.000067062 -0.000007043 -0.000040201 12 1 0.000067894 0.000006971 -0.000040741 13 1 -0.000162315 -0.000034438 -0.000160967 14 1 -0.000163615 0.000033283 -0.000159236 15 6 0.002075886 0.000002073 -0.001374031 16 6 0.004275007 0.000044088 -0.003581381 17 6 0.004274719 -0.000041661 -0.003580989 18 6 0.002076028 -0.000000900 -0.001373998 19 1 0.000323201 0.000006603 -0.000269456 20 1 0.000323040 -0.000006418 -0.000269266 21 8 0.000750302 0.000028886 0.000026807 22 8 0.000748681 -0.000028786 0.000029446 23 8 0.000728514 0.000000056 0.000170975 ------------------------------------------------------------------- Cartesian Forces: Max 0.004570233 RMS 0.001480777 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26540 NET REACTION COORDINATE UP TO THIS POINT = 4.24581 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.692498 -1.405946 0.299870 2 6 0 -1.084400 -0.760999 1.488955 3 6 0 -1.085141 0.761000 1.488923 4 6 0 -1.693292 1.405321 0.299526 5 6 0 -2.364172 0.722976 -0.645596 6 6 0 -2.363850 -0.724205 -0.645354 7 1 0 -1.608457 -2.504092 0.265601 8 1 0 -1.655119 -1.123777 2.390167 9 1 0 -1.656662 1.123269 2.389834 10 1 0 -1.609750 2.503494 0.264943 11 1 0 -2.883632 1.232229 -1.470907 12 1 0 -2.883229 -1.233963 -1.470405 13 1 0 -0.032099 1.136575 1.620563 14 1 0 -0.030945 -1.135566 1.620146 15 6 0 1.442199 -1.137116 -0.281784 16 6 0 0.449620 -0.676086 -1.300519 17 6 0 0.449240 0.675975 -1.300571 18 6 0 1.441530 1.137641 -0.281842 19 1 0 -0.128815 -1.380182 -1.899305 20 1 0 -0.129572 1.379701 -1.899429 21 8 0 1.824474 -2.223102 0.114799 22 8 0 1.823170 2.223876 0.114672 23 8 0 2.024545 0.000452 0.315410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483126 0.000000 3 C 2.545267 1.521999 0.000000 4 C 2.811267 2.545277 1.483126 0.000000 5 C 2.424327 2.897638 2.488682 1.344965 0.000000 6 C 1.344966 2.488699 2.897597 2.424320 1.447181 7 H 1.101890 2.193080 3.525790 3.910480 3.437346 8 H 2.109588 1.126726 2.165525 3.281551 3.623412 9 H 3.281183 2.165533 1.126727 2.109569 3.142393 10 H 3.910472 3.525778 2.193086 1.101889 2.137400 11 H 3.393290 3.996371 3.495314 2.140399 1.100144 12 H 2.140396 3.495325 3.996326 3.393292 2.186170 13 H 3.311430 2.173809 1.125738 2.139375 3.277973 14 H 2.139391 1.125735 2.173824 3.311124 3.745893 15 C 3.199518 3.108164 3.622941 4.078383 4.252148 16 C 2.771753 3.184587 3.493093 3.388875 3.209941 17 C 3.388635 3.492621 3.184782 2.771768 2.889029 18 C 4.078033 3.622275 3.108301 3.199492 3.845469 19 H 2.698544 3.574470 4.120597 3.878334 3.315401 20 H 3.878077 4.120126 3.574470 2.698385 2.645150 21 O 3.615396 3.533780 4.388502 5.057099 5.177097 22 O 5.056662 4.387721 3.533674 3.615205 4.512709 23 O 3.974243 3.409187 3.409651 3.974446 4.550430 6 7 8 9 10 6 C 0.000000 7 H 2.137394 0.000000 8 H 3.142666 2.534014 0.000000 9 H 3.622932 4.203859 2.247047 0.000000 10 H 3.437347 5.007586 4.204252 2.534242 0.000000 11 H 2.186171 4.312960 4.686993 4.052487 2.500414 12 H 1.100144 2.500398 4.052705 4.686412 4.312977 13 H 3.746192 4.192288 2.887157 1.797543 2.489007 14 H 3.277828 2.489216 1.797502 2.887509 4.191892 15 C 3.845607 3.387440 4.090584 4.674379 4.781982 16 C 2.889148 3.167020 4.272180 4.614413 4.098953 17 C 3.209874 4.098760 4.613998 4.272468 3.167034 18 C 4.252003 4.781666 4.673637 4.091070 3.387453 19 H 2.645389 2.852951 4.560145 5.195989 4.686159 20 H 3.315286 4.685968 5.195703 4.560212 2.852779 21 O 4.512936 3.447711 4.300393 5.337817 5.844412 22 O 5.176868 5.844016 5.336961 4.300806 3.447566 23 O 4.550408 4.412927 4.371320 4.372098 4.413148 11 12 13 14 15 11 H 0.000000 12 H 2.466192 0.000000 13 H 4.206850 4.827265 0.000000 14 H 4.826892 4.206747 2.272142 0.000000 15 C 5.073522 4.486817 3.310914 2.405721 0.000000 16 C 3.844642 3.383485 3.471386 2.995389 1.495187 17 C 3.383263 3.844744 2.996142 3.470280 2.304603 18 C 4.486630 5.073532 2.406393 3.309564 2.274758 19 H 3.820632 2.791439 4.328152 3.529300 2.267938 20 H 2.791098 3.820723 3.529725 4.327090 3.379587 21 O 6.051450 5.064952 4.123302 2.625145 1.217694 22 O 5.064722 6.051389 2.625253 4.121898 3.405669 23 O 5.366415 5.366485 2.687748 2.686617 1.410613 16 17 18 19 20 16 C 0.000000 17 C 1.352061 0.000000 18 C 2.304603 1.495187 0.000000 19 H 1.090359 2.218200 3.379587 0.000000 20 H 2.218201 1.090360 2.267938 2.759883 0.000000 21 O 2.507311 3.507020 3.405667 2.929586 4.566793 22 O 3.507020 2.507308 1.217694 4.566792 2.929580 23 O 2.355699 2.355698 1.410609 3.383500 3.383498 21 22 23 21 O 0.000000 22 O 4.446978 0.000000 23 O 2.241531 2.241532 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1593522 0.8100942 0.6434539 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.9021576504 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.813404430779E-01 A.U. after 12 cycles Convg = 0.4186D-08 -V/T = 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=3.49D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.72D-02 Max=3.15D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.13D-03 Max=5.12D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.64D-04 Max=8.63D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.60D-04 Max=1.91D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.61D-05 Max=1.98D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.26D-06 Max=4.30D-05 LinEq1: Iter= 7 NonCon= 52 RMS=9.74D-07 Max=1.13D-05 LinEq1: Iter= 8 NonCon= 18 RMS=1.40D-07 Max=1.42D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.62D-08 Max=1.26D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.94D-09 Max=1.72D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004165247 -0.000255884 0.002586393 2 6 -0.002181862 -0.000015126 0.001459588 3 6 -0.002172816 0.000015393 0.001455546 4 6 -0.004165043 0.000253830 0.002585455 5 6 -0.000359159 0.000060637 0.000298496 6 6 -0.000356712 -0.000062317 0.000296711 7 1 -0.000615296 0.000003443 0.000388052 8 1 0.000041476 -0.000005818 0.000221951 9 1 0.000043679 0.000006917 0.000221906 10 1 -0.000615609 -0.000003758 0.000387968 11 1 0.000054758 -0.000006126 -0.000029709 12 1 0.000055491 0.000006066 -0.000030162 13 1 -0.000165230 -0.000030944 -0.000129471 14 1 -0.000166301 0.000029941 -0.000127993 15 6 0.001918269 0.000000623 -0.001248729 16 6 0.003976733 0.000033635 -0.003276849 17 6 0.003976430 -0.000031371 -0.003276444 18 6 0.001918390 0.000000455 -0.001248680 19 1 0.000324213 0.000005459 -0.000270873 20 1 0.000324064 -0.000005272 -0.000270702 21 8 0.000786386 0.000039144 -0.000029349 22 8 0.000785148 -0.000038999 -0.000027244 23 8 0.000758239 0.000000071 0.000064138 ------------------------------------------------------------------- Cartesian Forces: Max 0.004165247 RMS 0.001369369 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26540 NET REACTION COORDINATE UP TO THIS POINT = 4.51121 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.706293 -1.406712 0.308546 2 6 0 -1.091930 -0.760984 1.493886 3 6 0 -1.092643 0.760985 1.493841 4 6 0 -1.707086 1.406079 0.308198 5 6 0 -2.365614 0.723101 -0.644608 6 6 0 -2.365285 -0.724335 -0.644372 7 1 0 -1.632384 -2.505778 0.280771 8 1 0 -1.654550 -1.124316 2.399746 9 1 0 -1.656017 1.123853 2.399419 10 1 0 -1.633689 2.505172 0.280109 11 1 0 -2.881770 1.232051 -1.472182 12 1 0 -2.881340 -1.233788 -1.471699 13 1 0 -0.037896 1.135652 1.615860 14 1 0 -0.036792 -1.134677 1.615496 15 6 0 1.448609 -1.137082 -0.285934 16 6 0 0.462985 -0.675903 -1.311533 17 6 0 0.462604 0.675799 -1.311583 18 6 0 1.447940 1.137611 -0.285992 19 1 0 -0.115687 -1.379917 -1.910220 20 1 0 -0.116450 1.379443 -1.910336 21 8 0 1.826581 -2.223044 0.114682 22 8 0 1.825274 2.223819 0.114560 23 8 0 2.026580 0.000452 0.315515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483050 0.000000 3 C 2.545662 1.521969 0.000000 4 C 2.812791 2.545670 1.483049 0.000000 5 C 2.424728 2.897919 2.488947 1.344604 0.000000 6 C 1.344605 2.488960 2.897887 2.424723 1.447436 7 H 1.101899 2.192725 3.526272 3.912667 3.437966 8 H 2.110815 1.126559 2.165817 3.283327 3.631343 9 H 3.282992 2.165825 1.126560 2.110797 3.151227 10 H 3.912660 3.526263 2.192730 1.101898 2.136959 11 H 3.393494 3.996657 3.495735 2.140075 1.100147 12 H 2.140072 3.495744 3.996621 3.393495 2.186199 13 H 3.310020 2.173268 1.125946 2.137593 3.270808 14 H 2.137605 1.125944 2.173281 3.309736 3.739361 15 C 3.221725 3.124667 3.637061 4.096227 4.258782 16 C 2.804373 3.208641 3.514932 3.415756 3.225364 17 C 3.415521 3.514481 3.208808 2.804381 2.906185 18 C 4.095881 3.636422 3.124774 3.221696 3.852742 19 H 2.730140 3.595005 4.138300 3.900731 3.329659 20 H 3.900474 4.137840 3.594978 2.729969 2.663004 21 O 3.631140 3.543660 4.396404 5.069003 5.179845 22 O 5.068564 4.395641 3.543520 3.630945 4.515754 23 O 3.989298 3.419567 3.420001 3.989499 4.553617 6 7 8 9 10 6 C 0.000000 7 H 2.136954 0.000000 8 H 3.151473 2.529621 0.000000 9 H 3.630912 4.202791 2.248170 0.000000 10 H 3.437966 5.010950 4.203151 2.529826 0.000000 11 H 2.186200 4.313371 4.695780 4.062446 2.499812 12 H 1.100148 2.499800 4.062645 4.695258 4.313384 13 H 3.739644 4.193431 2.887128 1.797894 2.491259 14 H 3.270667 2.491450 1.797859 2.887452 4.193070 15 C 3.852873 3.418625 4.103978 4.686326 4.804891 16 C 2.906297 3.205378 4.296350 4.636859 4.128995 17 C 3.225291 4.128800 4.636455 4.296609 3.205391 18 C 4.258634 4.804571 4.685611 4.104409 3.418645 19 H 2.663240 2.892813 4.583583 5.216749 4.711240 20 H 3.329536 4.711045 5.216452 4.583622 2.892634 21 O 4.515975 3.474473 4.306622 5.343242 5.861473 22 O 5.179611 5.861067 5.342402 4.306959 3.474333 23 O 4.553589 4.435133 4.377195 4.377922 4.435363 11 12 13 14 15 11 H 0.000000 12 H 2.465839 0.000000 13 H 4.199156 4.820004 0.000000 14 H 4.819652 4.199053 2.270329 0.000000 15 C 5.076628 4.490417 3.315394 2.412853 0.000000 16 C 3.854021 3.394319 3.478827 3.004622 1.495324 17 C 3.394119 3.854104 3.005309 3.477788 2.304496 18 C 4.490251 5.076623 2.413452 3.314118 2.274694 19 H 3.829552 2.804013 4.332133 3.535115 2.268104 20 H 2.803693 3.829621 3.535486 4.331125 3.379496 21 O 6.051808 5.065546 4.124396 2.628525 1.217649 22 O 5.065334 6.051733 2.628575 4.123056 3.405573 23 O 5.366991 5.367044 2.691028 2.689976 1.410594 16 17 18 19 20 16 C 0.000000 17 C 1.351702 0.000000 18 C 2.304497 1.495325 0.000000 19 H 1.090378 2.217827 3.379496 0.000000 20 H 2.217827 1.090378 2.268104 2.759361 0.000000 21 O 2.507415 3.506844 3.405571 2.929761 4.566617 22 O 3.506844 2.507413 1.217649 4.566615 2.929756 23 O 2.355752 2.355751 1.410590 3.383581 3.383579 21 22 23 21 O 0.000000 22 O 4.446863 0.000000 23 O 2.241488 2.241488 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1561571 0.8045654 0.6408530 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.3382208631 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.822324897703E-01 A.U. after 12 cycles Convg = 0.3597D-08 -V/T = 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=3.49D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.72D-02 Max=3.18D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.03D-03 Max=4.95D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.49D-04 Max=8.38D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.58D-04 Max=1.87D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.59D-05 Max=1.81D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.33D-06 Max=4.77D-05 LinEq1: Iter= 7 NonCon= 52 RMS=1.01D-06 Max=1.17D-05 LinEq1: Iter= 8 NonCon= 19 RMS=1.39D-07 Max=1.37D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.60D-08 Max=1.22D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.91D-09 Max=1.66D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003795774 -0.000195536 0.002336769 2 6 -0.002129157 -0.000013692 0.001393584 3 6 -0.002121615 0.000013727 0.001390106 4 6 -0.003795447 0.000193675 0.002335931 5 6 -0.000421229 0.000051584 0.000344554 6 6 -0.000419152 -0.000053018 0.000343114 7 1 -0.000550922 0.000009927 0.000343923 8 1 0.000015245 -0.000006048 0.000199830 9 1 0.000017087 0.000006951 0.000199760 10 1 -0.000551153 -0.000010212 0.000343853 11 1 0.000042613 -0.000005372 -0.000020110 12 1 0.000043242 0.000005321 -0.000020480 13 1 -0.000165425 -0.000027694 -0.000102037 14 1 -0.000166304 0.000026830 -0.000100785 15 6 0.001777088 0.000000194 -0.001138063 16 6 0.003712069 0.000025367 -0.003010566 17 6 0.003711750 -0.000023253 -0.003010151 18 6 0.001777181 0.000000798 -0.001137997 19 1 0.000323108 0.000004441 -0.000268778 20 1 0.000322971 -0.000004254 -0.000268626 21 8 0.000804476 0.000044687 -0.000074596 22 8 0.000803578 -0.000044505 -0.000072952 23 8 0.000765770 0.000000082 -0.000006283 ------------------------------------------------------------------- Cartesian Forces: Max 0.003795774 RMS 0.001269217 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26540 NET REACTION COORDINATE UP TO THIS POINT = 4.77661 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.719856 -1.407343 0.317017 2 6 0 -1.099831 -0.760972 1.498960 3 6 0 -1.100519 0.760972 1.498902 4 6 0 -1.720649 1.406704 0.316665 5 6 0 -2.367401 0.723204 -0.643371 6 6 0 -2.367066 -0.724443 -0.643140 7 1 0 -1.655495 -2.507149 0.295288 8 1 0 -1.654918 -1.124861 2.409030 9 1 0 -1.656316 1.124437 2.408709 10 1 0 -1.656811 2.506534 0.294623 11 1 0 -2.880301 1.231887 -1.473132 12 1 0 -2.879847 -1.233627 -1.472667 13 1 0 -0.044234 1.134759 1.611890 14 1 0 -0.043175 -1.133816 1.611575 15 6 0 1.455030 -1.137051 -0.290017 16 6 0 0.476473 -0.675742 -1.322484 17 6 0 0.476091 0.675646 -1.322533 18 6 0 1.454362 1.137583 -0.290075 19 1 0 -0.101596 -1.379666 -1.921889 20 1 0 -0.102365 1.379200 -1.921999 21 8 0 1.828882 -2.222967 0.114442 22 8 0 1.827573 2.223743 0.114324 23 8 0 2.028767 0.000452 0.315474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482976 0.000000 3 C 2.545981 1.521944 0.000000 4 C 2.814047 2.545988 1.482975 0.000000 5 C 2.425054 2.898120 2.489128 1.344296 0.000000 6 C 1.344297 2.489139 2.898093 2.425050 1.447647 7 H 1.101902 2.192424 3.526655 3.914453 3.438469 8 H 2.111997 1.126394 2.166115 3.284985 3.638699 9 H 3.284680 2.166122 1.126395 2.111980 3.159403 10 H 3.914448 3.526648 2.192427 1.101902 2.136595 11 H 3.393641 3.996860 3.496051 2.139797 1.100149 12 H 2.139795 3.496058 3.996831 3.393641 2.186211 13 H 3.308578 2.172749 1.126153 2.135867 3.263846 14 H 2.135874 1.126152 2.172761 3.308315 3.733006 15 C 3.243679 3.141527 3.651514 4.113841 4.265723 16 C 2.836735 3.233040 3.537128 3.442490 3.241275 17 C 3.442259 3.536697 3.233183 2.836737 2.923862 18 C 4.113499 3.650899 3.141606 3.243648 3.860363 19 H 2.762649 3.616831 4.157161 3.923813 3.345227 20 H 3.923556 4.156710 3.616778 2.762466 2.682463 21 O 3.646892 3.554108 4.404771 5.080804 5.182953 22 O 5.080366 4.404025 3.553938 3.646693 4.519240 23 O 4.004256 3.430530 3.430936 4.004455 4.557197 6 7 8 9 10 6 C 0.000000 7 H 2.136591 0.000000 8 H 3.159625 2.525594 0.000000 9 H 3.638311 4.201781 2.249299 0.000000 10 H 3.438469 5.013683 4.202112 2.525777 0.000000 11 H 2.186212 4.313681 4.703935 4.071655 2.499322 12 H 1.100149 2.499312 4.071836 4.703464 4.313691 13 H 3.733275 4.194413 2.887148 1.798287 2.493464 14 H 3.263709 2.493638 1.798258 2.887448 4.194083 15 C 3.860487 3.448930 4.117861 4.698715 4.827118 16 C 2.923969 3.242920 4.320733 4.659532 4.158463 17 C 3.241197 4.158267 4.659140 4.320965 3.242932 18 C 4.265572 4.826794 4.698025 4.118242 3.448955 19 H 2.682698 2.932865 4.608101 5.238489 4.736472 20 H 3.345095 4.736274 5.238182 4.608112 2.932677 21 O 4.519456 3.500621 4.313680 5.349335 5.877984 22 O 5.182716 5.877571 5.348510 4.313949 3.500487 23 O 4.557165 4.456709 4.383930 4.384611 4.456945 11 12 13 14 15 11 H 0.000000 12 H 2.465514 0.000000 13 H 4.191667 4.812946 0.000000 14 H 4.812614 4.191565 2.268575 0.000000 15 C 5.080032 4.494346 3.320567 2.420885 0.000000 16 C 3.863893 3.405683 3.487062 3.014726 1.495449 17 C 3.405502 3.863959 3.015353 3.486083 2.304405 18 C 4.494198 5.080013 2.421418 3.319359 2.274635 19 H 3.839634 2.818121 4.337420 3.542488 2.268249 20 H 2.817820 3.839684 3.542809 4.336462 3.379403 21 O 6.052504 5.066541 4.126165 2.632918 1.217607 22 O 5.066346 6.052416 2.632916 4.124882 3.405468 23 O 5.367912 5.367950 2.695306 2.694324 1.410569 16 17 18 19 20 16 C 0.000000 17 C 1.351388 0.000000 18 C 2.304406 1.495450 0.000000 19 H 1.090394 2.217489 3.379403 0.000000 20 H 2.217489 1.090394 2.268249 2.758866 0.000000 21 O 2.507523 3.506693 3.405466 2.929940 4.566445 22 O 3.506694 2.507522 1.217607 4.566444 2.929936 23 O 2.355793 2.355792 1.410566 3.383631 3.383630 21 22 23 21 O 0.000000 22 O 4.446710 0.000000 23 O 2.241419 2.241419 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1530475 0.7989625 0.6381805 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.7687660509 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.830587675590E-01 A.U. after 12 cycles Convg = 0.3443D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=3.48D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.71D-02 Max=3.22D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.95D-03 Max=4.78D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.34D-04 Max=8.16D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.57D-04 Max=1.84D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.57D-05 Max=1.73D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.67D-06 Max=5.25D-05 LinEq1: Iter= 7 NonCon= 48 RMS=1.02D-06 Max=1.16D-05 LinEq1: Iter= 8 NonCon= 19 RMS=1.37D-07 Max=1.33D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.59D-08 Max=1.18D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.87D-09 Max=1.61D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003457044 -0.000147050 0.002109834 2 6 -0.002061458 -0.000012177 0.001323901 3 6 -0.002055223 0.000012029 0.001320948 4 6 -0.003456635 0.000145363 0.002109092 5 6 -0.000484809 0.000043617 0.000386167 6 6 -0.000483098 -0.000044855 0.000385041 7 1 -0.000492010 0.000013930 0.000303914 8 1 -0.000006308 -0.000006120 0.000180088 9 1 -0.000004785 0.000006855 0.000180006 10 1 -0.000492175 -0.000014185 0.000303853 11 1 0.000030402 -0.000004720 -0.000011225 12 1 0.000030926 0.000004675 -0.000011521 13 1 -0.000163322 -0.000024655 -0.000078270 14 1 -0.000164039 0.000023918 -0.000077221 15 6 0.001649560 0.000000369 -0.001039592 16 6 0.003476238 0.000018759 -0.002776479 17 6 0.003475915 -0.000016782 -0.002776069 18 6 0.001649631 0.000000540 -0.001039509 19 1 0.000320266 0.000003658 -0.000263893 20 1 0.000320140 -0.000003471 -0.000263759 21 8 0.000807534 0.000046794 -0.000109687 22 8 0.000806924 -0.000046581 -0.000108437 23 8 0.000753370 0.000000091 -0.000047183 ------------------------------------------------------------------- Cartesian Forces: Max 0.003476238 RMS 0.001178416 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26540 NET REACTION COORDINATE UP TO THIS POINT = 5.04201 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.733162 -1.407855 0.325264 2 6 0 -1.108046 -0.760962 1.504147 3 6 0 -1.108711 0.760960 1.504077 4 6 0 -1.733953 1.407209 0.324909 5 6 0 -2.369579 0.723288 -0.641869 6 6 0 -2.369237 -0.724532 -0.641642 7 1 0 -1.677724 -2.508241 0.309116 8 1 0 -1.656168 -1.125403 2.418010 9 1 0 -1.657504 1.125014 2.417693 10 1 0 -1.679047 2.507617 0.308447 11 1 0 -2.879303 1.231736 -1.473727 12 1 0 -2.878828 -1.233480 -1.473277 13 1 0 -0.051043 1.133902 1.608640 14 1 0 -0.050024 -1.132988 1.608369 15 6 0 1.461464 -1.137021 -0.294035 16 6 0 0.490106 -0.675601 -1.333394 17 6 0 0.489722 0.675513 -1.333441 18 6 0 1.460796 1.137557 -0.294093 19 1 0 -0.086587 -1.379442 -1.934243 20 1 0 -0.087362 1.378985 -1.934346 21 8 0 1.831350 -2.222878 0.114090 22 8 0 1.830039 2.223654 0.113975 23 8 0 2.031058 0.000452 0.315342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482904 0.000000 3 C 2.546232 1.521923 0.000000 4 C 2.815063 2.546238 1.482903 0.000000 5 C 2.425313 2.898249 2.489236 1.344034 0.000000 6 C 1.344035 2.489245 2.898228 2.425310 1.447821 7 H 1.101900 2.192171 3.526951 3.915885 3.438869 8 H 2.113124 1.126233 2.166414 3.286525 3.645474 9 H 3.286245 2.166421 1.126234 2.113107 3.166916 10 H 3.915881 3.526946 2.192173 1.101900 2.136297 11 H 3.393736 3.996990 3.496276 2.139559 1.100148 12 H 2.139557 3.496282 3.996967 3.393736 2.186210 13 H 3.307129 2.172254 1.126356 2.134209 3.257146 14 H 2.134213 1.126355 2.172265 3.306885 3.726885 15 C 3.265351 3.158680 3.666243 4.131209 4.273012 16 C 2.868843 3.257762 3.559658 3.469078 3.257744 17 C 3.468852 3.559245 3.257882 2.868839 2.942135 18 C 4.130870 3.665650 3.158734 3.265317 3.868377 19 H 2.795960 3.639838 4.177093 3.947532 3.362107 20 H 3.947275 4.176650 3.639762 2.795764 2.703507 21 O 3.662595 3.565039 4.413537 5.092481 5.186441 22 O 5.092043 4.412806 3.564843 3.662392 4.523184 23 O 4.019053 3.441945 3.442327 4.019250 4.561179 6 7 8 9 10 6 C 0.000000 7 H 2.136294 0.000000 8 H 3.167118 2.521931 0.000000 9 H 3.645123 4.200839 2.250418 0.000000 10 H 3.438869 5.015858 4.201145 2.522097 0.000000 11 H 2.186211 4.313902 4.711453 4.080115 2.498926 12 H 1.100148 2.498918 4.080281 4.711027 4.313909 13 H 3.727140 4.195242 2.887207 1.798711 2.495594 14 H 3.257014 2.495754 1.798687 2.887485 4.194939 15 C 3.868494 3.478295 4.132185 4.711501 4.848626 16 C 2.942236 3.279618 4.345325 4.682425 4.187331 17 C 3.257661 4.187135 4.682043 4.345531 3.279628 18 C 4.272858 4.848299 4.710833 4.132522 3.478323 19 H 2.703741 2.972972 4.633598 5.261125 4.761808 20 H 3.361968 4.761608 5.260810 4.633584 2.972775 21 O 4.523395 3.526055 4.321491 5.356032 5.893916 22 O 5.186201 5.893497 5.355222 4.321699 3.525924 23 O 4.561143 4.477572 4.391401 4.392040 4.477812 11 12 13 14 15 11 H 0.000000 12 H 2.465216 0.000000 13 H 4.184449 4.806149 0.000000 14 H 4.805836 4.184348 2.266890 0.000000 15 C 5.083792 4.498671 3.326401 2.429765 0.000000 16 C 3.874344 3.417676 3.496099 3.025709 1.495564 17 C 3.417513 3.874394 3.026283 3.495175 2.304327 18 C 4.498540 5.083760 2.430239 3.325253 2.274578 19 H 3.850921 2.833797 4.343982 3.551363 2.268372 20 H 2.833512 3.850953 3.551639 4.343068 3.379315 21 O 6.053575 5.067979 4.128566 2.638238 1.217566 22 O 5.067801 6.053476 2.638191 4.127336 3.405357 23 O 5.369216 5.369239 2.700458 2.699539 1.410540 16 17 18 19 20 16 C 0.000000 17 C 1.351114 0.000000 18 C 2.304328 1.495565 0.000000 19 H 1.090406 2.217191 3.379315 0.000000 20 H 2.217191 1.090407 2.268372 2.758428 0.000000 21 O 2.507631 3.506562 3.405355 2.930107 4.566286 22 O 3.506562 2.507629 1.217566 4.566284 2.930104 23 O 2.355826 2.355825 1.410537 3.383661 3.383660 21 22 23 21 O 0.000000 22 O 4.446532 0.000000 23 O 2.241335 2.241335 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1500228 0.7932999 0.6354407 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.1947194447 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.838253234226E-01 A.U. after 12 cycles Convg = 0.2953D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=3.48D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.71D-02 Max=3.24D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.87D-03 Max=4.63D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.21D-04 Max=8.04D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.56D-04 Max=1.80D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.56D-05 Max=1.81D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.88D-06 Max=5.57D-05 LinEq1: Iter= 7 NonCon= 48 RMS=1.02D-06 Max=1.14D-05 LinEq1: Iter= 8 NonCon= 19 RMS=1.36D-07 Max=1.30D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.57D-08 Max=1.13D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.83D-09 Max=1.57D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003145593 -0.000108631 0.001903293 2 6 -0.001980788 -0.000010644 0.001250838 3 6 -0.001975674 0.000010360 0.001248362 4 6 -0.003145136 0.000107099 0.001902635 5 6 -0.000549139 0.000036439 0.000423254 6 6 -0.000547770 -0.000037522 0.000422392 7 1 -0.000438121 0.000015964 0.000267729 8 1 -0.000023680 -0.000006037 0.000162321 9 1 -0.000022432 0.000006628 0.000162238 10 1 -0.000438232 -0.000016189 0.000267675 11 1 0.000018042 -0.000004138 -0.000002968 12 1 0.000018469 0.000004096 -0.000003199 13 1 -0.000159311 -0.000021793 -0.000057850 14 1 -0.000159895 0.000021168 -0.000056980 15 6 0.001533458 0.000000888 -0.000951306 16 6 0.003265294 0.000013432 -0.002569620 17 6 0.003264976 -0.000011581 -0.002569223 18 6 0.001533505 -0.000000051 -0.000951216 19 1 0.000316019 0.000003160 -0.000256869 20 1 0.000315904 -0.000002975 -0.000256753 21 8 0.000798309 0.000046516 -0.000135471 22 8 0.000797936 -0.000046281 -0.000134546 23 8 0.000723858 0.000000092 -0.000064737 ------------------------------------------------------------------- Cartesian Forces: Max 0.003265294 RMS 0.001095571 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26541 NET REACTION COORDINATE UP TO THIS POINT = 5.30741 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.746187 -1.408262 0.333273 2 6 0 -1.116512 -0.760955 1.509411 3 6 0 -1.117156 0.760951 1.509331 4 6 0 -1.746977 1.407609 0.332914 5 6 0 -2.372193 0.723357 -0.640087 6 6 0 -2.371846 -0.724605 -0.639863 7 1 0 -1.699012 -2.509091 0.322227 8 1 0 -1.658235 -1.125935 2.426678 9 1 0 -1.659518 1.125576 2.426364 10 1 0 -1.700341 2.508458 0.321554 11 1 0 -2.878863 1.231597 -1.473932 12 1 0 -2.878369 -1.233344 -1.473493 13 1 0 -0.058253 1.133086 1.606087 14 1 0 -0.057268 -1.132198 1.605856 15 6 0 1.467910 -1.136991 -0.297991 16 6 0 0.503907 -0.675476 -1.344285 17 6 0 0.503522 0.675396 -1.344330 18 6 0 1.467242 1.137530 -0.298048 19 1 0 -0.070698 -1.379256 -1.947218 20 1 0 -0.071479 1.378808 -1.947316 21 8 0 1.833958 -2.222782 0.113639 22 8 0 1.832646 2.223559 0.113527 23 8 0 2.033405 0.000453 0.315175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482834 0.000000 3 C 2.546425 1.521906 0.000000 4 C 2.815871 2.546429 1.482834 0.000000 5 C 2.425513 2.898320 2.489283 1.343811 0.000000 6 C 1.343811 2.489290 2.898303 2.425510 1.447962 7 H 1.101895 2.191960 3.527172 3.917008 3.439177 8 H 2.114188 1.126079 2.166710 3.287943 3.651666 9 H 3.287686 2.166716 1.126080 2.114172 3.173769 10 H 3.917005 3.527169 2.191962 1.101894 2.136053 11 H 3.393788 3.997058 3.496423 2.139355 1.100145 12 H 2.139354 3.496428 3.997039 3.393787 2.186197 13 H 3.305696 2.171785 1.126553 2.132632 3.250768 14 H 2.132634 1.126553 2.171795 3.305468 3.721051 15 C 3.286717 3.176058 3.681191 4.148316 4.280691 16 C 2.900707 3.282780 3.582499 3.495529 3.274841 17 C 3.495308 3.582102 3.282880 2.900695 2.961081 18 C 4.147982 3.680617 3.176090 3.286679 3.876828 19 H 2.829972 3.663919 4.198010 3.971842 3.380303 20 H 3.971585 4.197575 3.663822 2.829765 2.726123 21 O 3.678195 3.576365 4.422634 5.104010 5.190332 22 O 5.103573 4.421917 3.576147 3.677989 4.527605 23 O 4.033624 3.453682 3.454041 4.033818 4.565568 6 7 8 9 10 6 C 0.000000 7 H 2.136051 0.000000 8 H 3.173954 2.518630 0.000000 9 H 3.651347 4.199971 2.251512 0.000000 10 H 3.439177 5.017549 4.200254 2.518780 0.000000 11 H 2.186198 4.314044 4.718331 4.087830 2.498611 12 H 1.100145 2.498605 4.087982 4.717944 4.314050 13 H 3.721293 4.195931 2.887298 1.799155 2.497624 14 H 3.250639 2.497771 1.799134 2.887557 4.195652 15 C 3.876941 3.506669 4.146894 4.724629 4.869389 16 C 2.961179 3.315458 4.370119 4.705528 4.215586 17 C 3.274755 4.215392 4.705156 4.370302 3.315464 18 C 4.280535 4.869061 4.723983 4.147190 3.506698 19 H 2.726357 3.013024 4.659980 5.284577 4.787210 20 H 3.380158 4.787008 5.284255 4.659943 3.012818 21 O 4.527812 3.550684 4.329969 5.363261 5.909241 22 O 5.190089 5.908819 5.362465 4.330126 3.550555 23 O 4.565527 4.497643 4.399477 4.400079 4.497887 11 12 13 14 15 11 H 0.000000 12 H 2.464941 0.000000 13 H 4.177566 4.799673 0.000000 14 H 4.799376 4.177467 2.265284 0.000000 15 C 5.087974 4.503469 3.332857 2.439431 0.000000 16 C 3.885469 3.430409 3.505941 3.037572 1.495670 17 C 3.430260 3.885506 3.038097 3.505065 2.304260 18 C 4.503352 5.087932 2.439854 3.331763 2.274520 19 H 3.863462 2.851091 4.351781 3.561678 2.268471 20 H 2.850819 3.863480 3.561913 4.350906 3.379236 21 O 6.055063 5.069911 4.131551 2.644394 1.217527 22 O 5.069746 6.054954 2.644309 4.130367 3.405242 23 O 5.370939 5.370950 2.706353 2.705489 1.410508 16 17 18 19 20 16 C 0.000000 17 C 1.350872 0.000000 18 C 2.304261 1.495671 0.000000 19 H 1.090415 2.216934 3.379236 0.000000 20 H 2.216935 1.090416 2.268471 2.758064 0.000000 21 O 2.507734 3.506446 3.405240 2.930253 4.566144 22 O 3.506447 2.507733 1.217527 4.566143 2.930250 23 O 2.355854 2.355853 1.410505 3.383676 3.383676 21 22 23 21 O 0.000000 22 O 4.446341 0.000000 23 O 2.241243 2.241243 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1470819 0.7875911 0.6326382 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.6169753742 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.845374939623E-01 A.U. after 12 cycles Convg = 0.2745D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.70D-02 Max=3.27D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.80D-03 Max=4.48D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.08D-04 Max=7.94D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.54D-04 Max=1.77D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.55D-05 Max=1.93D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.02D-06 Max=5.77D-05 LinEq1: Iter= 7 NonCon= 48 RMS=1.02D-06 Max=1.12D-05 LinEq1: Iter= 8 NonCon= 17 RMS=1.34D-07 Max=1.26D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.55D-08 Max=1.15D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.79D-09 Max=1.59D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002859032 -0.000078716 0.001715393 2 6 -0.001889410 -0.000009161 0.001175018 3 6 -0.001885248 0.000008778 0.001172964 4 6 -0.002858549 0.000077326 0.001714810 5 6 -0.000613267 0.000029891 0.000455797 6 6 -0.000612205 -0.000030852 0.000455160 7 1 -0.000388918 0.000016480 0.000235117 8 1 -0.000037313 -0.000005807 0.000146230 9 1 -0.000036299 0.000006280 0.000146152 10 1 -0.000388986 -0.000016677 0.000235067 11 1 0.000005583 -0.000003607 0.000004688 12 1 0.000005922 0.000003567 0.000004510 13 1 -0.000153761 -0.000019104 -0.000040512 14 1 -0.000154235 0.000018577 -0.000039797 15 6 0.001427066 0.000001571 -0.000871661 16 6 0.003076003 0.000009093 -0.002385922 17 6 0.003075697 -0.000007358 -0.002385552 18 6 0.001427096 -0.000000802 -0.000871569 19 1 0.000310675 0.000002958 -0.000248288 20 1 0.000310572 -0.000002775 -0.000248189 21 8 0.000779252 0.000044706 -0.000152863 22 8 0.000779068 -0.000044457 -0.000152200 23 8 0.000680289 0.000000092 -0.000064354 ------------------------------------------------------------------- Cartesian Forces: Max 0.003076003 RMS 0.001019701 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26541 NET REACTION COORDINATE UP TO THIS POINT = 5.57282 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.758909 -1.408580 0.341028 2 6 0 -1.125163 -0.760950 1.514715 3 6 0 -1.125790 0.760943 1.514627 4 6 0 -1.759696 1.407921 0.340667 5 6 0 -2.375289 0.723412 -0.638011 6 6 0 -2.374938 -0.724664 -0.637790 7 1 0 -1.719310 -2.509734 0.334601 8 1 0 -1.661047 -1.126448 2.435022 9 1 0 -1.662282 1.126115 2.434710 10 1 0 -1.720643 2.509093 0.333924 11 1 0 -2.879069 1.231469 -1.473711 12 1 0 -2.878559 -1.233219 -1.473283 13 1 0 -0.065787 1.132316 1.604199 14 1 0 -0.064832 -1.131452 1.604002 15 6 0 1.474367 -1.136960 -0.301883 16 6 0 0.517901 -0.675366 -1.355176 17 6 0 0.517515 0.675293 -1.355220 18 6 0 1.473700 1.137502 -0.301939 19 1 0 -0.053968 -1.379111 -1.960755 20 1 0 -0.054754 1.378672 -1.960846 21 8 0 1.836678 -2.222684 0.113105 22 8 0 1.835366 2.223462 0.112995 23 8 0 2.035754 0.000453 0.315023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482768 0.000000 3 C 2.546567 1.521893 0.000000 4 C 2.816501 2.546570 1.482768 0.000000 5 C 2.425661 2.898340 2.489278 1.343621 0.000000 6 C 1.343621 2.489284 2.898327 2.425658 1.448076 7 H 1.101885 2.191787 3.527330 3.917868 3.439406 8 H 2.115180 1.125933 2.166997 3.289238 3.657275 9 H 3.289000 2.167003 1.125934 2.115165 3.179963 10 H 3.917866 3.527328 2.191788 1.101885 2.135855 11 H 3.393802 3.997075 3.496505 2.139181 1.100141 12 H 2.139180 3.496508 3.997060 3.393801 2.186175 13 H 3.304302 2.171345 1.126742 2.131150 3.244766 14 H 2.131149 1.126742 2.171354 3.304088 3.715556 15 C 3.307747 3.193583 3.696290 4.165148 4.288802 16 C 2.932333 3.308061 3.605617 3.521848 3.292637 17 C 3.521631 3.605234 3.308142 2.932314 2.980775 18 C 4.164817 3.695733 3.193596 3.307706 3.885760 19 H 2.864593 3.688967 4.219823 3.996698 3.399821 20 H 3.996441 4.219394 3.688851 2.864375 2.750299 21 O 3.693638 3.587991 4.431987 5.115367 5.194644 22 O 5.114933 4.431283 3.587754 3.693428 4.532524 23 O 4.047903 3.465602 3.465942 4.048094 4.570366 6 7 8 9 10 6 C 0.000000 7 H 2.135853 0.000000 8 H 3.180133 2.515680 0.000000 9 H 3.656982 4.199180 2.252564 0.000000 10 H 3.439406 5.018828 4.199443 2.515817 0.000000 11 H 2.186176 4.314120 4.724568 4.094805 2.498363 12 H 1.100141 2.498358 4.094946 4.724214 4.314124 13 H 3.715786 4.196492 2.887410 1.799606 2.499532 14 H 3.244641 2.499668 1.799589 2.887652 4.196233 15 C 3.885869 3.534006 4.161920 4.738040 4.889380 16 C 2.980871 3.350428 4.395099 4.728823 4.243220 17 C 3.292547 4.243027 4.728460 4.395261 3.350429 18 C 4.288644 4.889052 4.737411 4.162182 3.534035 19 H 2.750534 3.052922 4.687152 5.308761 4.812638 20 H 3.399670 4.812435 5.308434 4.687094 3.052705 21 O 4.532727 3.574424 4.339022 5.370943 5.923935 22 O 5.194399 5.923511 5.370159 4.339132 3.574296 23 O 4.570323 4.516850 4.408020 4.408589 4.517095 11 12 13 14 15 11 H 0.000000 12 H 2.464687 0.000000 13 H 4.171081 4.793572 0.000000 14 H 4.793291 4.170983 2.263768 0.000000 15 C 5.092646 4.508815 3.339885 2.449808 0.000000 16 C 3.897367 3.443993 3.516576 3.050300 1.495769 17 C 3.443857 3.897393 3.050782 3.515743 2.304202 18 C 4.508711 5.092595 2.450186 3.338839 2.274462 19 H 3.877310 2.870057 4.360768 3.573365 2.268546 20 H 2.869795 3.877315 3.573564 4.359928 3.379168 21 O 6.057015 5.072389 4.135064 2.651283 1.217490 22 O 5.072236 6.056898 2.651164 4.133921 3.405126 23 O 5.373123 5.373124 2.712851 2.712036 1.410474 16 17 18 19 20 16 C 0.000000 17 C 1.350659 0.000000 18 C 2.304203 1.495770 0.000000 19 H 1.090420 2.216719 3.379168 0.000000 20 H 2.216719 1.090421 2.268547 2.757784 0.000000 21 O 2.507831 3.506343 3.405124 2.930368 4.566023 22 O 3.506344 2.507831 1.217490 4.566022 2.930366 23 O 2.355881 2.355880 1.410471 3.383681 3.383681 21 22 23 21 O 0.000000 22 O 4.446147 0.000000 23 O 2.241147 2.241147 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1442247 0.7818503 0.6297784 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.0365722550 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.851999585121E-01 A.U. after 12 cycles Convg = 0.2565D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.70D-02 Max=3.30D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.74D-03 Max=4.35D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.96D-04 Max=7.90D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.53D-04 Max=1.74D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.55D-05 Max=2.02D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.11D-06 Max=5.90D-05 LinEq1: Iter= 7 NonCon= 48 RMS=1.02D-06 Max=1.09D-05 LinEq1: Iter= 8 NonCon= 17 RMS=1.33D-07 Max=1.22D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.52D-08 Max=1.20D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.75D-09 Max=1.59D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002595863 -0.000055911 0.001544876 2 6 -0.001789734 -0.000007770 0.001097327 3 6 -0.001786369 0.000007318 0.001095642 4 6 -0.002595370 0.000054650 0.001544353 5 6 -0.000676054 0.000023903 0.000483785 6 6 -0.000675260 -0.000024768 0.000483330 7 1 -0.000344165 0.000015861 0.000205877 8 1 -0.000047602 -0.000005456 0.000131617 9 1 -0.000046787 0.000005829 0.000131546 10 1 -0.000344201 -0.000016032 0.000205831 11 1 -0.000006854 -0.000003116 0.000011739 12 1 -0.000006591 0.000003075 0.000011606 13 1 -0.000147010 -0.000016593 -0.000026043 14 1 -0.000147394 0.000016152 -0.000025460 15 6 0.001329135 0.000002308 -0.000799506 16 6 0.002905792 0.000005535 -0.002222162 17 6 0.002905504 -0.000003906 -0.002221822 18 6 0.001329152 -0.000001600 -0.000799418 19 1 0.000304523 0.000003043 -0.000238646 20 1 0.000304432 -0.000002863 -0.000238563 21 8 0.000752503 0.000042010 -0.000162829 22 8 0.000752461 -0.000041754 -0.000162373 23 8 0.000625750 0.000000086 -0.000050707 ------------------------------------------------------------------- Cartesian Forces: Max 0.002905792 RMS 0.000950163 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26541 NET REACTION COORDINATE UP TO THIS POINT = 5.83823 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.771307 -1.408822 0.348519 2 6 0 -1.133932 -0.760946 1.520022 3 6 0 -1.134543 0.760936 1.519926 4 6 0 -1.772092 1.408157 0.348155 5 6 0 -2.378910 0.723454 -0.635632 6 6 0 -2.378555 -0.724710 -0.635414 7 1 0 -1.738579 -2.510207 0.346226 8 1 0 -1.664518 -1.126935 2.443032 9 1 0 -1.665712 1.126624 2.442721 10 1 0 -1.739914 2.509557 0.345547 11 1 0 -2.880008 1.231351 -1.473033 12 1 0 -2.879486 -1.233104 -1.472613 13 1 0 -0.073568 1.131596 1.602931 14 1 0 -0.072638 -1.130755 1.602763 15 6 0 1.480831 -1.136928 -0.305710 16 6 0 0.532108 -0.675267 -1.366085 17 6 0 0.531720 0.675203 -1.366126 18 6 0 1.480163 1.137474 -0.305767 19 1 0 -0.036430 -1.379009 -1.974798 20 1 0 -0.037221 1.378581 -1.974885 21 8 0 1.839484 -2.222588 0.112507 22 8 0 1.838172 2.223367 0.112399 23 8 0 2.038055 0.000453 0.314934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482704 0.000000 3 C 2.546667 1.521882 0.000000 4 C 2.816980 2.546670 1.482704 0.000000 5 C 2.425765 2.898320 2.489233 1.343459 0.000000 6 C 1.343459 2.489238 2.898310 2.425763 1.448165 7 H 1.101873 2.191646 3.527436 3.918508 3.439569 8 H 2.116093 1.125797 2.167270 3.290407 3.662304 9 H 3.290186 2.167276 1.125798 2.116078 3.185507 10 H 3.918506 3.527435 2.191647 1.101873 2.135694 11 H 3.393786 3.997050 3.496533 2.139033 1.100136 12 H 2.139033 3.496535 3.997038 3.393785 2.186146 13 H 3.302968 2.170935 1.126919 2.129773 3.239189 14 H 2.129771 1.126920 2.170944 3.302765 3.710444 15 C 3.328415 3.211175 3.711471 4.181687 4.297379 16 C 2.963729 3.333563 3.628975 3.548043 3.311194 17 C 3.547831 3.628605 3.333629 2.963703 3.001286 18 C 4.181360 3.710929 3.211171 3.328370 3.895211 19 H 2.899740 3.714873 4.242442 4.022056 3.420662 20 H 4.021800 4.242019 3.714741 2.899511 2.776021 21 O 3.708871 3.599819 4.441518 5.126531 5.199396 22 O 5.126099 4.440825 3.599565 3.708659 4.537958 23 O 4.061826 3.477566 3.477890 4.062014 4.575575 6 7 8 9 10 6 C 0.000000 7 H 2.135693 0.000000 8 H 3.185665 2.513070 0.000000 9 H 3.662035 4.198469 2.253560 0.000000 10 H 3.439568 5.019764 4.198715 2.513196 0.000000 11 H 2.186146 4.314142 4.730169 4.101051 2.498171 12 H 1.100136 2.498167 4.101183 4.729842 4.314144 13 H 3.710664 4.196940 2.887535 1.800055 2.501300 14 H 3.239067 2.501426 1.800041 2.887763 4.196698 15 C 3.895316 3.560270 4.177189 4.751661 4.908583 16 C 3.001380 3.384528 4.420242 4.752287 4.270231 17 C 3.311102 4.270040 4.751931 4.420386 3.384524 18 C 4.297221 4.908256 4.751049 4.177420 3.560298 19 H 2.776258 3.092584 4.715023 5.333596 4.838058 20 H 3.420506 4.837856 5.333263 4.714946 3.092357 21 O 4.538158 3.597206 4.348544 5.378989 5.937979 22 O 5.199151 5.937554 5.378217 4.348615 3.597077 23 O 4.575530 4.535126 4.416883 4.417424 4.535371 11 12 13 14 15 11 H 0.000000 12 H 2.464454 0.000000 13 H 4.165047 4.787897 0.000000 14 H 4.787629 4.164950 2.262352 0.000000 15 C 5.097873 4.514784 3.347427 2.460808 0.000000 16 C 3.910136 3.458540 3.527981 3.063861 1.495861 17 C 3.458413 3.910153 3.064306 3.527185 2.304151 18 C 4.514689 5.097814 2.461146 3.346422 2.274402 19 H 3.892516 2.890751 4.370888 3.586347 2.268599 20 H 2.890497 3.892511 3.586515 4.370078 3.379114 21 O 6.059475 5.075467 4.139043 2.658792 1.217454 22 O 5.075324 6.059352 2.658646 4.137936 3.405010 23 O 5.375805 5.375797 2.719811 2.719037 1.410438 16 17 18 19 20 16 C 0.000000 17 C 1.350470 0.000000 18 C 2.304151 1.495862 0.000000 19 H 1.090422 2.216543 3.379114 0.000000 20 H 2.216543 1.090423 2.268599 2.757590 0.000000 21 O 2.507921 3.506251 3.405008 2.930448 4.565922 22 O 3.506251 2.507920 1.217455 4.565921 2.930446 23 O 2.355907 2.355907 1.410436 3.383679 3.383678 21 22 23 21 O 0.000000 22 O 4.445955 0.000000 23 O 2.241053 2.241053 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1414509 0.7760917 0.6268672 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 459.4546089598 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.858170684620E-01 A.U. after 12 cycles Convg = 0.2502D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.69D-02 Max=3.35D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.68D-03 Max=4.23D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.84D-04 Max=7.87D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.52D-04 Max=1.71D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.55D-05 Max=2.08D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.17D-06 Max=5.97D-05 LinEq1: Iter= 7 NonCon= 48 RMS=1.01D-06 Max=1.07D-05 LinEq1: Iter= 8 NonCon= 17 RMS=1.32D-07 Max=1.21D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.50D-08 Max=1.23D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.71D-09 Max=1.55D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002355167 -0.000038943 0.001390757 2 6 -0.001684185 -0.000006501 0.001018812 3 6 -0.001681483 0.000006007 0.001017439 4 6 -0.002354671 0.000037799 0.001390285 5 6 -0.000736250 0.000018460 0.000507279 6 6 -0.000735677 -0.000019251 0.000506967 7 1 -0.000303700 0.000014460 0.000179833 8 1 -0.000054906 -0.000005007 0.000118335 9 1 -0.000054256 0.000005300 0.000118273 10 1 -0.000303711 -0.000014608 0.000179789 11 1 -0.000019080 -0.000002659 0.000018171 12 1 -0.000018881 0.000002618 0.000018073 13 1 -0.000139374 -0.000014275 -0.000014251 14 1 -0.000139685 0.000013907 -0.000013781 15 6 0.001238790 0.000003058 -0.000733987 16 6 0.002752584 0.000002569 -0.002075717 17 6 0.002752319 -0.000001038 -0.002075414 18 6 0.001238799 -0.000002407 -0.000733907 19 1 0.000297813 0.000003387 -0.000228367 20 1 0.000297735 -0.000003211 -0.000228299 21 8 0.000719884 0.000038906 -0.000166379 22 8 0.000719945 -0.000038648 -0.000166082 23 8 0.000563158 0.000000078 -0.000027830 ------------------------------------------------------------------- Cartesian Forces: Max 0.002752584 RMS 0.000886537 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26539 NET REACTION COORDINATE UP TO THIS POINT = 6.10361 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.783364 -1.409003 0.355736 2 6 0 -1.142746 -0.760943 1.525291 3 6 0 -1.143344 0.760930 1.525187 4 6 0 -1.784147 1.408332 0.355369 5 6 0 -2.383090 0.723486 -0.632945 6 6 0 -2.382733 -0.724746 -0.632728 7 1 0 -1.756793 -2.510541 0.357103 8 1 0 -1.668553 -1.127389 2.450699 9 1 0 -1.669713 1.127096 2.450389 10 1 0 -1.758129 2.509883 0.356420 11 1 0 -2.881761 1.231242 -1.471871 12 1 0 -2.881228 -1.232998 -1.471458 13 1 0 -0.081514 1.130932 1.602225 14 1 0 -0.080607 -1.130111 1.602083 15 6 0 1.487295 -1.136896 -0.309471 16 6 0 0.546545 -0.675179 -1.377022 17 6 0 0.546156 0.675122 -1.377063 18 6 0 1.486627 1.137445 -0.309527 19 1 0 -0.018119 -1.378949 -1.989297 20 1 0 -0.018914 1.378531 -1.989379 21 8 0 1.842349 -2.222495 0.111863 22 8 0 1.841037 2.223275 0.111755 23 8 0 2.040259 0.000454 0.314948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482644 0.000000 3 C 2.546734 1.521873 0.000000 4 C 2.817336 2.546736 1.482643 0.000000 5 C 2.425834 2.898269 2.489157 1.343321 0.000000 6 C 1.343321 2.489161 2.898261 2.425833 1.448232 7 H 1.101859 2.191531 3.527501 3.918969 3.439676 8 H 2.116922 1.125672 2.167525 3.291451 3.666765 9 H 3.291244 2.167531 1.125673 2.116908 3.190416 10 H 3.918968 3.527500 2.191532 1.101859 2.135564 11 H 3.393747 3.996993 3.496519 2.138907 1.100130 12 H 2.138906 3.496521 3.996983 3.393746 2.186110 13 H 3.301712 2.170558 1.127084 2.128511 3.234076 14 H 2.128507 1.127085 2.170566 3.301520 3.705752 15 C 3.348694 3.228747 3.726658 4.197920 4.306452 16 C 2.994900 3.359238 3.652527 3.574118 3.330567 17 C 3.573910 3.652167 3.359290 2.994867 3.022669 18 C 4.197596 3.726129 3.228729 3.348646 3.905210 19 H 2.935332 3.741530 4.265773 4.047870 3.442821 20 H 4.047616 4.265355 3.741383 2.935094 2.803270 21 O 3.723847 3.611745 4.451143 5.137477 5.204601 22 O 5.137048 4.450461 3.611478 3.723632 4.543918 23 O 4.075332 3.489438 3.489747 4.075517 4.581189 6 7 8 9 10 6 C 0.000000 7 H 2.135563 0.000000 8 H 3.190564 2.510785 0.000000 9 H 3.666514 4.197836 2.254485 0.000000 10 H 3.439676 5.020424 4.198068 2.510902 0.000000 11 H 2.186110 4.314120 4.735142 4.106584 2.498023 12 H 1.100130 2.498020 4.106708 4.734838 4.314122 13 H 3.705963 4.197287 2.887666 1.800492 2.502913 14 H 3.233957 2.503031 1.800480 2.887881 4.197060 15 C 3.905314 3.585433 4.192613 4.765415 4.926985 16 C 3.022763 3.417764 4.445515 4.775884 4.296622 17 C 3.330473 4.296435 4.775536 4.445643 3.417753 18 C 4.306293 4.926659 4.764817 4.192818 3.585458 19 H 2.803509 3.131945 4.743499 5.358996 4.863439 20 H 3.442661 4.863238 5.358660 4.743406 3.131708 21 O 4.544115 3.618969 4.358422 5.387304 5.951357 22 O 5.204356 5.950932 5.386542 4.358461 3.618839 23 O 4.581142 4.552415 4.425918 4.426435 4.552659 11 12 13 14 15 11 H 0.000000 12 H 2.464240 0.000000 13 H 4.159508 4.782686 0.000000 14 H 4.782430 4.159413 2.261043 0.000000 15 C 5.103714 4.521443 3.355412 2.472327 0.000000 16 C 3.923865 3.474149 3.540114 3.078206 1.495947 17 C 3.474028 3.923875 3.078618 3.539351 2.304106 18 C 4.521356 5.103650 2.472631 3.354443 2.274341 19 H 3.909127 2.913221 4.382072 3.600533 2.268629 20 H 2.912971 3.909114 3.600673 4.381288 3.379072 21 O 6.062485 5.079192 4.143417 2.666800 1.217420 22 O 5.079058 6.062358 2.666631 4.142341 3.404896 23 O 5.379019 5.379005 2.727084 2.726347 1.410402 16 17 18 19 20 16 C 0.000000 17 C 1.350301 0.000000 18 C 2.304106 1.495948 0.000000 19 H 1.090421 2.216404 3.379072 0.000000 20 H 2.216405 1.090422 2.268629 2.757480 0.000000 21 O 2.508002 3.506166 3.404895 2.930492 4.565841 22 O 3.506167 2.508002 1.217421 4.565841 2.930491 23 O 2.355934 2.355933 1.410400 3.383670 3.383669 21 22 23 21 O 0.000000 22 O 4.445771 0.000000 23 O 2.240963 2.240963 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1387610 0.7703302 0.6239118 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.8723478732 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.863928703901E-01 A.U. after 11 cycles Convg = 0.9893D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.69D-02 Max=3.39D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.62D-03 Max=4.12D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.73D-04 Max=7.85D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.51D-04 Max=1.69D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.56D-05 Max=2.09D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.20D-06 Max=6.01D-05 LinEq1: Iter= 7 NonCon= 48 RMS=1.00D-06 Max=1.04D-05 LinEq1: Iter= 8 NonCon= 17 RMS=1.31D-07 Max=1.20D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.47D-08 Max=1.23D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.67D-09 Max=1.48D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002136344 -0.000026656 0.001252205 2 6 -0.001575131 -0.000005381 0.000940579 3 6 -0.001572973 0.000004866 0.000939469 4 6 -0.002135857 0.000025619 0.001251777 5 6 -0.000792572 0.000013593 0.000526417 6 6 -0.000792181 -0.000014326 0.000526218 7 1 -0.000267405 0.000012587 0.000156822 8 1 -0.000059565 -0.000004492 0.000106285 9 1 -0.000059050 0.000004719 0.000106232 10 1 -0.000267398 -0.000012715 0.000156779 11 1 -0.000030881 -0.000002237 0.000023973 12 1 -0.000030736 0.000002194 0.000023904 13 1 -0.000131144 -0.000012166 -0.000004954 14 1 -0.000131396 0.000011860 -0.000004578 15 6 0.001155386 0.000003777 -0.000674493 16 6 0.002614663 0.000000077 -0.001944467 17 6 0.002614436 0.000001366 -0.001944212 18 6 0.001155391 -0.000003179 -0.000674421 19 1 0.000290774 0.000003954 -0.000217785 20 1 0.000290708 -0.000003783 -0.000217730 21 8 0.000682945 0.000035738 -0.000164538 22 8 0.000683075 -0.000035484 -0.000164362 23 8 0.000495252 0.000000067 0.000000880 ------------------------------------------------------------------- Cartesian Forces: Max 0.002614663 RMS 0.000828532 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26541 NET REACTION COORDINATE UP TO THIS POINT = 6.36902 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.795071 -1.409135 0.362676 2 6 0 -1.151538 -0.760941 1.530482 3 6 0 -1.152125 0.760925 1.530373 4 6 0 -1.795851 1.408458 0.362306 5 6 0 -2.387857 0.723509 -0.629948 6 6 0 -2.387498 -0.724773 -0.629732 7 1 0 -1.773947 -2.510766 0.367242 8 1 0 -1.673047 -1.127804 2.458018 9 1 0 -1.674177 1.127526 2.457708 10 1 0 -1.775282 2.510101 0.366556 11 1 0 -2.884396 1.231141 -1.470204 12 1 0 -2.883855 -1.232901 -1.469795 13 1 0 -0.089549 1.130326 1.602012 14 1 0 -0.088660 -1.129522 1.601891 15 6 0 1.493751 -1.136863 -0.313162 16 6 0 0.561227 -0.675099 -1.387999 17 6 0 0.560837 0.675051 -1.388038 18 6 0 1.493083 1.137416 -0.313218 19 1 0 0.000933 -1.378928 -2.004204 20 1 0 0.000134 1.378520 -2.004281 21 8 0 1.845245 -2.222408 0.111192 22 8 0 1.843934 2.223190 0.111084 23 8 0 2.042319 0.000454 0.315101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482586 0.000000 3 C 2.546774 1.521867 0.000000 4 C 2.817593 2.546776 1.482586 0.000000 5 C 2.425874 2.898195 2.489060 1.343203 0.000000 6 C 1.343203 2.489062 2.898189 2.425873 1.448282 7 H 1.101843 2.191439 3.527534 3.919288 3.439739 8 H 2.117663 1.125559 2.167760 3.292372 3.670674 9 H 3.292176 2.167765 1.125560 2.117649 3.194713 10 H 3.919287 3.527534 2.191440 1.101843 2.135457 11 H 3.393690 3.996912 3.496473 2.138799 1.100123 12 H 2.138799 3.496475 3.996904 3.393689 2.186069 13 H 3.300549 2.170214 1.127235 2.127368 3.229453 14 H 2.127363 1.127235 2.170222 3.300366 3.701504 15 C 3.368566 3.246212 3.741775 4.213834 4.316042 16 C 3.025857 3.385036 3.676226 3.600083 3.350797 17 C 3.599879 3.675876 3.385075 3.025817 3.044970 18 C 4.213515 3.741258 3.246182 3.368513 3.915780 19 H 2.971306 3.768833 4.289726 4.074104 3.466286 20 H 4.073851 4.289312 3.768674 2.971059 2.832019 21 O 3.738523 3.623669 4.460783 5.148187 5.210266 22 O 5.147760 4.460110 3.623391 3.738306 4.550409 23 O 4.088369 3.501085 3.501382 4.088552 4.587198 6 7 8 9 10 6 C 0.000000 7 H 2.135456 0.000000 8 H 3.194851 2.508807 0.000000 9 H 3.670439 4.197281 2.255330 0.000000 10 H 3.439739 5.020867 4.197501 2.508915 0.000000 11 H 2.186069 4.314067 4.739506 4.111430 2.497910 12 H 1.100123 2.497907 4.111547 4.739222 4.314068 13 H 3.701708 4.197548 2.887796 1.800909 2.504361 14 H 3.229337 2.504472 1.800899 2.888001 4.197332 15 C 3.915882 3.609488 4.208103 4.779220 4.944586 16 C 3.045064 3.450157 4.470880 4.799579 4.322411 17 C 3.350703 4.322227 4.799236 4.470994 3.450139 18 C 4.315882 4.944263 4.778634 4.208286 3.609510 19 H 2.832260 3.170964 4.772494 5.384883 4.888761 20 H 3.466124 4.888561 5.384543 4.772386 3.170716 21 O 4.550604 3.639679 4.368539 5.395788 5.964064 22 O 5.210020 5.963641 5.395035 4.368550 3.639547 23 O 4.587150 4.568679 4.434975 4.435471 4.568922 11 12 13 14 15 11 H 0.000000 12 H 2.464042 0.000000 13 H 4.154496 4.777969 0.000000 14 H 4.777723 4.154402 2.259849 0.000000 15 C 5.110221 4.528847 3.363759 2.484252 0.000000 16 C 3.938633 3.490906 3.552919 3.093267 1.496028 17 C 3.490790 3.938637 3.093651 3.552184 2.304066 18 C 4.528766 5.110153 2.484528 3.362821 2.274279 19 H 3.927180 2.937502 4.394239 3.615819 2.268639 20 H 2.937255 3.927160 3.615936 4.393477 3.379043 21 O 6.066079 5.083604 4.148108 2.675178 1.217388 22 O 5.083476 6.065948 2.674989 4.147059 3.404786 23 O 5.382789 5.382770 2.734522 2.733816 1.410366 16 17 18 19 20 16 C 0.000000 17 C 1.350150 0.000000 18 C 2.304066 1.496029 0.000000 19 H 1.090418 2.216299 3.379043 0.000000 20 H 2.216299 1.090419 2.268639 2.757448 0.000000 21 O 2.508075 3.506089 3.404785 2.930502 4.565780 22 O 3.506090 2.508075 1.217388 4.565780 2.930501 23 O 2.355962 2.355961 1.410364 3.383655 3.383655 21 22 23 21 O 0.000000 22 O 4.445598 0.000000 23 O 2.240878 2.240878 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1361551 0.7645804 0.6209196 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.2910449876 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.869313253402E-01 A.U. after 11 cycles Convg = 0.8794D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.69D-02 Max=3.44D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.57D-03 Max=4.18D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.63D-04 Max=7.84D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.50D-04 Max=1.66D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.56D-05 Max=2.16D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.22D-06 Max=6.01D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.96D-07 Max=1.02D-05 LinEq1: Iter= 8 NonCon= 17 RMS=1.30D-07 Max=1.18D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.44D-08 Max=1.20D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.63D-09 Max=1.40D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001938837 -0.000018010 0.001128373 2 6 -0.001464795 -0.000004422 0.000863707 3 6 -0.001463082 0.000003905 0.000862817 4 6 -0.001938364 0.000017067 0.001127983 5 6 -0.000843817 0.000009353 0.000541439 6 6 -0.000843574 -0.000010041 0.000541331 7 1 -0.000235139 0.000010521 0.000136660 8 1 -0.000061901 -0.000003936 0.000095388 9 1 -0.000061497 0.000004111 0.000095345 10 1 -0.000235117 -0.000010630 0.000136618 11 1 -0.000042014 -0.000001851 0.000029135 12 1 -0.000041913 0.000001807 0.000029087 13 1 -0.000122583 -0.000010277 0.000002037 14 1 -0.000122786 0.000010023 0.000002333 15 6 0.001078388 0.000004454 -0.000620507 16 6 0.002490534 -0.000002048 -0.001826592 17 6 0.002490332 0.000003412 -0.001826369 18 6 0.001078396 -0.000003904 -0.000620455 19 1 0.000283590 0.000004702 -0.000207154 20 1 0.000283536 -0.000004535 -0.000207113 21 8 0.000642998 0.000032746 -0.000158356 22 8 0.000643166 -0.000032500 -0.000158267 23 8 0.000424480 0.000000053 0.000032563 ------------------------------------------------------------------- Cartesian Forces: Max 0.002490534 RMS 0.000775891 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26540 NET REACTION COORDINATE UP TO THIS POINT = 6.63442 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.806420 -1.409227 0.369336 2 6 0 -1.160237 -0.760940 1.535558 3 6 0 -1.160815 0.760921 1.535443 4 6 0 -1.807197 1.408545 0.368964 5 6 0 -2.393226 0.723524 -0.626646 6 6 0 -2.392866 -0.724792 -0.626430 7 1 0 -1.790049 -2.510908 0.376665 8 1 0 -1.677883 -1.128176 2.464987 9 1 0 -1.678989 1.127911 2.464677 10 1 0 -1.791382 2.510235 0.375975 11 1 0 -2.887961 1.231049 -1.468021 12 1 0 -2.887414 -1.232812 -1.467616 13 1 0 -0.097590 1.129780 1.602208 14 1 0 -0.096718 -1.128991 1.602106 15 6 0 1.500188 -1.136830 -0.316780 16 6 0 0.576161 -0.675027 -1.399019 17 6 0 0.575769 0.674987 -1.399057 18 6 0 1.499521 1.137386 -0.316836 19 1 0 0.020686 -1.378940 -2.019467 20 1 0 0.019883 1.378543 -2.019541 21 8 0 1.848145 -2.222328 0.110512 22 8 0 1.846834 2.223110 0.110405 23 8 0 2.044193 0.000454 0.315419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482532 0.000000 3 C 2.546793 1.521861 0.000000 4 C 2.817772 2.546795 1.482532 0.000000 5 C 2.425891 2.898106 2.488948 1.343102 0.000000 6 C 1.343102 2.488950 2.898101 2.425890 1.448315 7 H 1.101826 2.191365 3.527544 3.919498 3.439768 8 H 2.118316 1.125459 2.167971 3.293173 3.674058 9 H 3.292986 2.167976 1.125460 2.118302 3.198427 10 H 3.919497 3.527544 2.191365 1.101826 2.135370 11 H 3.393622 3.996815 3.496405 2.138707 1.100116 12 H 2.138706 3.496406 3.996809 3.393620 2.186024 13 H 3.299489 2.169904 1.127369 2.126348 3.225333 14 H 2.126342 1.127370 2.169911 3.299313 3.697715 15 C 3.388010 3.263482 3.756745 4.229418 4.326154 16 C 3.056603 3.410894 3.700014 3.625939 3.371908 17 C 3.625739 3.699671 3.410924 3.056556 3.068209 18 C 4.229103 3.756237 3.263441 3.387954 3.926925 19 H 3.007592 3.796670 4.314202 4.100711 3.491028 20 H 4.100461 4.313792 3.796501 3.007337 2.862219 21 O 3.752861 3.635488 4.470351 5.158639 5.216385 22 O 5.158216 4.469686 3.635201 3.752641 4.557424 23 O 4.100893 3.512383 3.512669 4.101072 4.593582 6 7 8 9 10 6 C 0.000000 7 H 2.135369 0.000000 8 H 3.198559 2.507113 0.000000 9 H 3.673836 4.196799 2.256087 0.000000 10 H 3.439767 5.021143 4.197010 2.507215 0.000000 11 H 2.186025 4.313990 4.743287 4.115624 2.497824 12 H 1.100116 2.497822 4.115735 4.743019 4.313991 13 H 3.697912 4.197735 2.887919 1.801299 2.505641 14 H 3.225220 2.505747 1.801290 2.888116 4.197529 15 C 3.927026 3.632439 4.223558 4.792987 4.961395 16 C 3.068304 3.481732 4.496287 4.823321 4.347616 17 C 3.371814 4.347437 4.822984 4.496389 3.481707 18 C 4.325995 4.961075 4.792411 4.223721 3.632457 19 H 2.862463 3.209604 4.801910 5.411168 4.914003 20 H 3.490864 4.913806 5.410826 4.801790 3.209347 21 O 4.557617 3.659313 4.378766 5.404337 5.976101 22 O 5.216140 5.975679 5.403592 4.378754 3.659179 23 O 4.593534 4.583895 4.443905 4.444384 4.584136 11 12 13 14 15 11 H 0.000000 12 H 2.463861 0.000000 13 H 4.150027 4.773759 0.000000 14 H 4.773521 4.149934 2.258771 0.000000 15 C 5.117427 4.537035 3.372378 2.496456 0.000000 16 C 3.954494 3.508872 3.566319 3.108955 1.496105 17 C 3.508758 3.954496 3.109315 3.565607 2.304030 18 C 4.536958 5.117356 2.496708 3.371466 2.274217 19 H 3.946689 2.963602 4.407289 3.632086 2.268631 20 H 2.963357 3.946666 3.632183 4.406546 3.379024 21 O 6.070278 5.088728 4.153031 2.683790 1.217357 22 O 5.088605 6.070145 2.683586 4.152006 3.404681 23 O 5.387129 5.387105 2.741977 2.741297 1.410331 16 17 18 19 20 16 C 0.000000 17 C 1.350014 0.000000 18 C 2.304031 1.496106 0.000000 19 H 1.090413 2.216222 3.379024 0.000000 20 H 2.216223 1.090414 2.268632 2.757483 0.000000 21 O 2.508140 3.506019 3.404680 2.930481 4.565736 22 O 3.506020 2.508141 1.217357 4.565736 2.930481 23 O 2.355990 2.355990 1.410329 3.383637 3.383637 21 22 23 21 O 0.000000 22 O 4.445439 0.000000 23 O 2.240800 2.240799 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1336338 0.7588580 0.6178994 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.7121914721 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.874360536323E-01 A.U. after 11 cycles Convg = 0.8736D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=3.48D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.53D-03 Max=4.24D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.53D-04 Max=7.83D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.49D-04 Max=1.64D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.57D-05 Max=2.23D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.22D-06 Max=5.99D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.90D-07 Max=9.92D-06 LinEq1: Iter= 8 NonCon= 17 RMS=1.29D-07 Max=1.17D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.42D-08 Max=1.16D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.60D-09 Max=1.37D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001761967 -0.000012097 0.001018378 2 6 -0.001355186 -0.000003628 0.000789172 3 6 -0.001353830 0.000003118 0.000788464 4 6 -0.001761511 0.000011242 0.001018017 5 6 -0.000888939 0.000005779 0.000552626 6 6 -0.000888810 -0.000006431 0.000552581 7 1 -0.000206756 0.000008464 0.000119160 8 1 -0.000062251 -0.000003370 0.000085582 9 1 -0.000061938 0.000003504 0.000085545 10 1 -0.000206724 -0.000008558 0.000119118 11 1 -0.000052284 -0.000001506 0.000033676 12 1 -0.000052216 0.000001460 0.000033645 13 1 -0.000113910 -0.000008617 0.000006942 14 1 -0.000114074 0.000008407 0.000007174 15 6 0.001007415 0.000005080 -0.000571669 16 6 0.002378794 -0.000003868 -0.001720490 17 6 0.002378624 0.000005160 -0.001720309 18 6 0.001007425 -0.000004570 -0.000571634 19 1 0.000276390 0.000005577 -0.000196664 20 1 0.000276348 -0.000005417 -0.000196634 21 8 0.000601122 0.000030068 -0.000148816 22 8 0.000601312 -0.000029837 -0.000148784 23 8 0.000352965 0.000000039 0.000064920 ------------------------------------------------------------------- Cartesian Forces: Max 0.002378794 RMS 0.000728348 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26540 NET REACTION COORDINATE UP TO THIS POINT = 6.89982 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.817412 -1.409290 0.375722 2 6 0 -1.168780 -0.760939 1.540483 3 6 0 -1.169350 0.760917 1.540364 4 6 0 -1.818186 1.408602 0.375347 5 6 0 -2.399198 0.723532 -0.623048 6 6 0 -2.398838 -0.724804 -0.622833 7 1 0 -1.805132 -2.510989 0.385406 8 1 0 -1.682942 -1.128505 2.471607 9 1 0 -1.684028 1.128249 2.471297 10 1 0 -1.806463 2.510310 0.384713 11 1 0 -2.892484 1.230963 -1.465320 12 1 0 -2.891933 -1.232730 -1.464918 13 1 0 -0.105564 1.129293 1.602722 14 1 0 -0.104706 -1.128518 1.602635 15 6 0 1.506596 -1.136798 -0.320321 16 6 0 0.591348 -0.674962 -1.410081 17 6 0 0.590955 0.674930 -1.410117 18 6 0 1.505928 1.137357 -0.320377 19 1 0 0.041096 -1.378980 -2.035037 20 1 0 0.040290 1.378594 -2.035108 21 8 0 1.851021 -2.222255 0.109844 22 8 0 1.849711 2.223038 0.109737 23 8 0 2.045842 0.000454 0.315923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482481 0.000000 3 C 2.546797 1.521856 0.000000 4 C 2.817893 2.546798 1.482481 0.000000 5 C 2.425891 2.898007 2.488830 1.343014 0.000000 6 C 1.343015 2.488831 2.898004 2.425890 1.448336 7 H 1.101810 2.191305 3.527536 3.919626 3.439770 8 H 2.118882 1.125371 2.168157 3.293860 3.676949 9 H 3.293681 2.168163 1.125373 2.118868 3.201599 10 H 3.919625 3.527536 2.191305 1.101810 2.135296 11 H 3.393546 3.996709 3.496323 2.138627 1.100109 12 H 2.138627 3.496323 3.996704 3.393545 2.185977 13 H 3.298538 2.169626 1.127488 2.125450 3.221715 14 H 2.125444 1.127489 2.169633 3.298368 3.694381 15 C 3.407015 3.280472 3.771492 4.244667 4.336784 16 C 3.087143 3.436752 3.723832 3.651691 3.393902 17 C 3.651496 3.723497 3.436773 3.087090 3.092387 18 C 4.244356 3.770993 3.280423 3.406955 3.938638 19 H 3.044130 3.824933 4.339104 4.127650 3.517002 20 H 4.127403 4.338698 3.824755 3.043868 2.893808 21 O 3.766829 3.647104 4.479770 5.168820 5.222944 22 O 5.168399 4.479112 3.646810 3.766607 4.564945 23 O 4.112868 3.523217 3.523495 4.113044 4.600314 6 7 8 9 10 6 C 0.000000 7 H 2.135296 0.000000 8 H 3.201724 2.505679 0.000000 9 H 3.676737 4.196387 2.256754 0.000000 10 H 3.439770 5.021299 4.196589 2.505776 0.000000 11 H 2.185978 4.313899 4.746523 4.119208 2.497757 12 H 1.100109 2.497756 4.119315 4.746267 4.313900 13 H 3.694573 4.197861 2.888032 1.801657 2.506753 14 H 3.221604 2.506855 1.801650 2.888222 4.197663 15 C 3.938739 3.654311 4.238878 4.806626 4.977432 16 C 3.092483 3.512532 4.521681 4.847061 4.372269 17 C 3.393808 4.372095 4.846728 4.521772 3.512499 18 C 4.336626 4.977115 4.806059 4.239026 3.654324 19 H 2.894053 3.247852 4.831655 5.437766 4.939154 20 H 3.516838 4.938960 5.437422 4.831525 3.247585 21 O 4.565136 3.677873 4.388976 5.412846 5.987479 22 O 5.222700 5.987060 5.412108 4.388945 3.677737 23 O 4.600265 4.598062 4.452567 4.453031 4.598300 11 12 13 14 15 11 H 0.000000 12 H 2.463694 0.000000 13 H 4.146100 4.770055 0.000000 14 H 4.769823 4.146008 2.257811 0.000000 15 C 5.125351 4.546027 3.381172 2.508809 0.000000 16 C 3.971484 3.528081 3.580224 3.125165 1.496178 17 C 3.527969 3.971484 3.125506 3.579531 2.303999 18 C 4.545953 5.125278 2.509041 3.380282 2.274155 19 H 3.967653 2.991502 4.421112 3.649198 2.268610 20 H 2.991257 3.967627 3.649279 4.420386 3.379015 21 O 6.075088 5.094570 4.158099 2.692499 1.217328 22 O 5.094451 6.074954 2.692283 4.157093 3.404582 23 O 5.392035 5.392010 2.749305 2.748647 1.410297 16 17 18 19 20 16 C 0.000000 17 C 1.349892 0.000000 18 C 2.303999 1.496178 0.000000 19 H 1.090408 2.216171 3.379016 0.000000 20 H 2.216172 1.090408 2.268611 2.757574 0.000000 21 O 2.508199 3.505956 3.404581 2.930435 4.565707 22 O 3.505956 2.508199 1.217328 4.565707 2.930435 23 O 2.356020 2.356020 1.410295 3.383616 3.383616 21 22 23 21 O 0.000000 22 O 4.445293 0.000000 23 O 2.240728 2.240727 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1311976 0.7531785 0.6148605 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.1372785025 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.879104874749E-01 A.U. after 11 cycles Convg = 0.8347D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=3.52D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.48D-03 Max=4.30D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.44D-04 Max=7.82D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.48D-04 Max=1.61D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.58D-05 Max=2.30D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.21D-06 Max=5.96D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.83D-07 Max=9.69D-06 LinEq1: Iter= 8 NonCon= 17 RMS=1.27D-07 Max=1.16D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.39D-08 Max=1.10D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.57D-09 Max=1.34D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001604766 -0.000008151 0.000921203 2 6 -0.001248027 -0.000002990 0.000717793 3 6 -0.001246956 0.000002499 0.000717228 4 6 -0.001604326 0.000007374 0.000920866 5 6 -0.000927158 0.000002898 0.000560318 6 6 -0.000927108 -0.000003523 0.000560320 7 1 -0.000182038 0.000006576 0.000104099 8 1 -0.000060946 -0.000002816 0.000076800 9 1 -0.000060706 0.000002917 0.000076770 10 1 -0.000182001 -0.000006657 0.000104059 11 1 -0.000061510 -0.000001206 0.000037618 12 1 -0.000061465 0.000001160 0.000037599 13 1 -0.000105316 -0.000007183 0.000010006 14 1 -0.000105447 0.000007010 0.000010184 15 6 0.000942083 0.000005663 -0.000527585 16 6 0.002278061 -0.000005438 -0.001624669 17 6 0.002277933 0.000006666 -0.001624536 18 6 0.000942099 -0.000005191 -0.000527563 19 1 0.000269262 0.000006531 -0.000186442 20 1 0.000269230 -0.000006376 -0.000186420 21 8 0.000558212 0.000027778 -0.000136879 22 8 0.000558406 -0.000027563 -0.000136887 23 8 0.000282484 0.000000024 0.000096118 ------------------------------------------------------------------- Cartesian Forces: Max 0.002278061 RMS 0.000685569 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26540 NET REACTION COORDINATE UP TO THIS POINT = 7.16522 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.828054 -1.409331 0.381841 2 6 0 -1.177107 -0.760939 1.545225 3 6 0 -1.177670 0.760913 1.545103 4 6 0 -1.828826 1.408638 0.381463 5 6 0 -2.405761 0.723535 -0.619169 6 6 0 -2.405401 -0.724811 -0.618953 7 1 0 -1.819245 -2.511027 0.393508 8 1 0 -1.688104 -1.128790 2.477888 9 1 0 -1.689173 1.128542 2.477578 10 1 0 -1.820573 2.510341 0.392811 11 1 0 -2.897969 1.230885 -1.462112 12 1 0 -2.897416 -1.232656 -1.461711 13 1 0 -0.113402 1.128862 1.603458 14 1 0 -0.112554 -1.128100 1.603382 15 6 0 1.512962 -1.136767 -0.323784 16 6 0 0.606785 -0.674903 -1.421179 17 6 0 0.606392 0.674879 -1.421215 18 6 0 1.512295 1.137329 -0.323839 19 1 0 0.062118 -1.379042 -2.050862 20 1 0 0.061310 1.378667 -2.050931 21 8 0 1.853847 -2.222189 0.109202 22 8 0 1.852538 2.222973 0.109095 23 8 0 2.047238 0.000454 0.316625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482433 0.000000 3 C 2.546789 1.521852 0.000000 4 C 2.817969 2.546790 1.482433 0.000000 5 C 2.425878 2.897905 2.488710 1.342939 0.000000 6 C 1.342939 2.488710 2.897902 2.425877 1.448346 7 H 1.101793 2.191256 3.527517 3.919695 3.439754 8 H 2.119364 1.125297 2.168319 3.294440 3.679389 9 H 3.294268 2.168324 1.125298 2.119352 3.204273 10 H 3.919695 3.527518 2.191255 1.101793 2.135234 11 H 3.393467 3.996599 3.496232 2.138559 1.100102 12 H 2.138559 3.496233 3.996595 3.393466 2.185929 13 H 3.297697 2.169380 1.127590 2.124670 3.218582 14 H 2.124663 1.127591 2.169386 3.297531 3.691488 15 C 3.425578 3.297106 3.785951 4.259577 4.347915 16 C 3.117484 3.462546 3.747622 3.677344 3.416765 17 C 3.677154 3.747293 3.462560 3.117425 3.117484 18 C 4.259271 3.785459 3.297051 3.425514 3.950899 19 H 3.080862 3.853515 4.364338 4.154881 3.544151 20 H 4.154637 4.363936 3.853330 3.080593 2.926702 21 O 3.780405 3.658428 4.488964 5.178716 5.229921 22 O 5.178299 4.488313 3.658128 3.780181 4.572942 23 O 4.124273 3.533494 3.533764 4.124446 4.607359 6 7 8 9 10 6 C 0.000000 7 H 2.135234 0.000000 8 H 3.204394 2.504480 0.000000 9 H 3.679185 4.196037 2.257332 0.000000 10 H 3.439753 5.021368 4.196233 2.504573 0.000000 11 H 2.185929 4.313800 4.749257 4.122234 2.497705 12 H 1.100103 2.497704 4.122338 4.749011 4.313800 13 H 3.691676 4.197937 2.888132 1.801982 2.507705 14 H 3.218472 2.507803 1.801976 2.888317 4.197745 15 C 3.951000 3.675147 4.253969 4.820053 4.992731 16 C 3.117582 3.542607 4.547005 4.870743 4.396408 17 C 3.416672 4.396240 4.870414 4.547088 3.542566 18 C 4.347757 4.992418 4.819493 4.254104 3.675154 19 H 2.926949 3.285706 4.861634 5.464592 4.964209 20 H 3.543987 4.964020 5.464247 4.861496 3.285430 21 O 4.573132 3.695384 4.399046 5.421216 5.998219 22 O 5.229678 5.997803 5.420483 4.399001 3.695244 23 O 4.607310 4.611197 4.460833 4.461285 4.611431 11 12 13 14 15 11 H 0.000000 12 H 2.463541 0.000000 13 H 4.142697 4.766840 0.000000 14 H 4.766613 4.142606 2.256962 0.000000 15 C 5.133992 4.555821 3.390043 2.521180 0.000000 16 C 3.989612 3.548543 3.594533 3.141784 1.496246 17 C 3.548431 3.989611 3.142109 3.593857 2.303971 18 C 4.555749 5.133919 2.521395 3.389171 2.274095 19 H 3.990046 3.021154 4.435589 3.667013 2.268578 20 H 3.020908 3.990019 3.667082 4.434876 3.379015 21 O 6.080501 5.101122 4.163221 2.701174 1.217300 22 O 5.101005 6.080367 2.700948 4.162232 3.404489 23 O 5.397493 5.397466 2.756376 2.755736 1.410264 16 17 18 19 20 16 C 0.000000 17 C 1.349781 0.000000 18 C 2.303972 1.496247 0.000000 19 H 1.090401 2.216141 3.379015 0.000000 20 H 2.216141 1.090402 2.268579 2.757710 0.000000 21 O 2.508251 3.505898 3.404488 2.930369 4.565690 22 O 3.505898 2.508252 1.217301 4.565691 2.930369 23 O 2.356051 2.356050 1.410263 3.383593 3.383593 21 22 23 21 O 0.000000 22 O 4.445162 0.000000 23 O 2.240662 2.240662 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1288468 0.7475564 0.6118122 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.5677842838 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.883577704227E-01 A.U. after 11 cycles Convg = 0.7429D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=3.55D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.45D-03 Max=4.36D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.35D-04 Max=7.82D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.47D-04 Max=1.59D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.59D-05 Max=2.35D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.20D-06 Max=5.92D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.76D-07 Max=9.47D-06 LinEq1: Iter= 8 NonCon= 17 RMS=1.26D-07 Max=1.15D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.37D-08 Max=1.03D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.54D-09 Max=1.32D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001465922 -0.000005555 0.000835705 2 6 -0.001144707 -0.000002496 0.000650184 3 6 -0.001143868 0.000002030 0.000649739 4 6 -0.001465508 0.000004846 0.000835397 5 6 -0.000957957 0.000000702 0.000564853 6 6 -0.000957972 -0.000001304 0.000564890 7 1 -0.000160720 0.000004949 0.000091238 8 1 -0.000058314 -0.000002294 0.000068972 9 1 -0.000058132 0.000002369 0.000068947 10 1 -0.000160677 -0.000005020 0.000091199 11 1 -0.000069567 -0.000000958 0.000040997 12 1 -0.000069542 0.000000911 0.000040987 13 1 -0.000096947 -0.000005970 0.000011496 14 1 -0.000097052 0.000005826 0.000011630 15 6 0.000881978 0.000006193 -0.000487902 16 6 0.002186931 -0.000006789 -0.001537706 17 6 0.002186826 0.000007960 -0.001537601 18 6 0.000882002 -0.000005758 -0.000487894 19 1 0.000262241 0.000007510 -0.000176559 20 1 0.000262221 -0.000007360 -0.000176545 21 8 0.000515007 0.000025909 -0.000123394 22 8 0.000515197 -0.000025712 -0.000123430 23 8 0.000214482 0.000000011 0.000124799 ------------------------------------------------------------------- Cartesian Forces: Max 0.002186931 RMS 0.000647143 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26540 NET REACTION COORDINATE UP TO THIS POINT = 7.43063 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.838360 -1.409355 0.387706 2 6 0 -1.185170 -0.760938 1.549761 3 6 0 -1.185728 0.760909 1.549636 4 6 0 -1.839129 1.408657 0.387326 5 6 0 -2.412891 0.723534 -0.615027 6 6 0 -2.412531 -0.724814 -0.614811 7 1 0 -1.832457 -2.511035 0.401023 8 1 0 -1.693253 -1.129032 2.483843 9 1 0 -1.694309 1.128791 2.483531 10 1 0 -1.833782 2.510344 0.400323 11 1 0 -2.904399 1.230812 -1.458412 12 1 0 -2.903845 -1.232588 -1.458012 13 1 0 -0.121044 1.128486 1.604316 14 1 0 -0.120205 -1.127734 1.604250 15 6 0 1.519275 -1.136736 -0.327165 16 6 0 0.622464 -0.674848 -1.432307 17 6 0 0.622070 0.674833 -1.432342 18 6 0 1.518608 1.137302 -0.327221 19 1 0 0.083702 -1.379120 -2.066891 20 1 0 0.082892 1.378757 -2.066959 21 8 0 1.856598 -2.222129 0.108601 22 8 0 1.855291 2.222914 0.108494 23 8 0 2.048356 0.000454 0.317527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482388 0.000000 3 C 2.546774 1.521847 0.000000 4 C 2.818013 2.546775 1.482388 0.000000 5 C 2.425855 2.897803 2.488592 1.342874 0.000000 6 C 1.342874 2.488593 2.897801 2.425854 1.448348 7 H 1.101776 2.191214 3.527491 3.919722 3.439724 8 H 2.119771 1.125233 2.168456 3.294925 3.681423 9 H 3.294757 2.168461 1.125235 2.119758 3.206502 10 H 3.919722 3.527491 2.191214 1.101777 2.135180 11 H 3.393387 3.996489 3.496140 2.138499 1.100096 12 H 2.138499 3.496140 3.996486 3.393386 2.185880 13 H 3.296961 2.169162 1.127677 2.124000 3.215903 14 H 2.123993 1.127678 2.169169 3.296799 3.689010 15 C 3.443700 3.313321 3.800063 4.274155 4.359518 16 C 3.147634 3.488220 3.771331 3.702904 3.440465 17 C 3.702720 3.771007 3.488228 3.147569 3.143464 18 C 4.273852 3.799577 3.313260 3.443633 3.963675 19 H 3.117736 3.882313 4.389811 4.182363 3.572400 20 H 4.182123 4.389412 3.882124 3.117462 2.960804 21 O 3.793575 3.669383 4.497870 5.188323 5.237280 22 O 5.187909 4.497224 3.669079 3.793349 4.581375 23 O 4.135100 3.543136 3.543400 4.135269 4.614675 6 7 8 9 10 6 C 0.000000 7 H 2.135180 0.000000 8 H 3.206620 2.503487 0.000000 9 H 3.681225 4.195743 2.257823 0.000000 10 H 3.439723 5.021380 4.195934 2.503578 0.000000 11 H 2.185880 4.313697 4.751538 4.124760 2.497663 12 H 1.100096 2.497661 4.124861 4.751300 4.313697 13 H 3.689195 4.197972 2.888217 1.802271 2.508506 14 H 3.215795 2.508602 1.802266 2.888398 4.197785 15 C 3.963776 3.695006 4.268742 4.833192 5.007337 16 C 3.143564 3.572019 4.572205 4.894317 4.420082 17 C 3.440375 4.419920 4.893992 4.572281 3.571970 18 C 4.359362 5.007029 4.832638 4.268868 3.695008 19 H 2.961053 3.323176 4.891757 5.491565 4.989170 20 H 3.572238 4.988986 5.491220 4.891614 3.322891 21 O 4.581565 3.711887 4.408863 5.429355 6.008353 22 O 5.237039 6.007940 5.428627 4.408805 3.711743 23 O 4.614628 4.623339 4.468591 4.469033 4.623570 11 12 13 14 15 11 H 0.000000 12 H 2.463400 0.000000 13 H 4.139788 4.764085 0.000000 14 H 4.763862 4.139697 2.256220 0.000000 15 C 5.143335 4.566398 3.398896 2.533445 0.000000 16 C 4.008864 3.570236 3.609141 3.158693 1.496311 17 C 3.570124 4.008864 3.159005 3.608478 2.303947 18 C 4.566326 5.143263 2.533647 3.398040 2.274038 19 H 4.013819 3.052481 4.450592 3.685384 2.268538 20 H 3.052233 4.013793 3.685443 4.449890 3.379021 21 O 6.086496 5.108354 4.168315 2.709689 1.217274 22 O 5.108239 6.086362 2.709456 4.167339 3.404403 23 O 5.403474 5.403446 2.763074 2.762449 1.410233 16 17 18 19 20 16 C 0.000000 17 C 1.349681 0.000000 18 C 2.303948 1.496312 0.000000 19 H 1.090395 2.216126 3.379022 0.000000 20 H 2.216127 1.090395 2.268539 2.757877 0.000000 21 O 2.508298 3.505846 3.404402 2.930289 4.565685 22 O 3.505846 2.508299 1.217275 4.565685 2.930289 23 O 2.356082 2.356081 1.410232 3.383570 3.383570 21 22 23 21 O 0.000000 22 O 4.445043 0.000000 23 O 2.240602 2.240602 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1265811 0.7420047 0.6087636 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.0050915636 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.887807178307E-01 A.U. after 11 cycles Convg = 0.6354D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.58D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.41D-03 Max=4.42D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.27D-04 Max=7.83D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.46D-04 Max=1.57D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.60D-05 Max=2.40D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.19D-06 Max=5.87D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.70D-07 Max=9.24D-06 LinEq1: Iter= 8 NonCon= 15 RMS=1.25D-07 Max=1.14D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.35D-08 Max=9.59D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.52D-09 Max=1.29D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001343818 -0.000003830 0.000760678 2 6 -0.001046261 -0.000002130 0.000586750 3 6 -0.001045606 0.000001691 0.000586404 4 6 -0.001343425 0.000003182 0.000760390 5 6 -0.000981136 -0.000000855 0.000566542 6 6 -0.000981189 0.000000272 0.000566599 7 1 -0.000142469 0.000003623 0.000080317 8 1 -0.000054672 -0.000001817 0.000062021 9 1 -0.000054536 0.000001873 0.000062000 10 1 -0.000142426 -0.000003685 0.000080278 11 1 -0.000076385 -0.000000762 0.000043847 12 1 -0.000076374 0.000000714 0.000043844 13 1 -0.000088916 -0.000004956 0.000011692 14 1 -0.000089001 0.000004837 0.000011791 15 6 0.000826673 0.000006662 -0.000452236 16 6 0.002103917 -0.000007939 -0.001458201 17 6 0.002103845 0.000009059 -0.001458130 18 6 0.000826696 -0.000006255 -0.000452241 19 1 0.000255329 0.000008469 -0.000167046 20 1 0.000255319 -0.000008326 -0.000167039 21 8 0.000472108 0.000024460 -0.000109108 22 8 0.000472291 -0.000024285 -0.000109158 23 8 0.000150035 -0.000000004 0.000150007 ------------------------------------------------------------------- Cartesian Forces: Max 0.002103917 RMS 0.000612589 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26540 NET REACTION COORDINATE UP TO THIS POINT = 7.69603 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848348 -1.409368 0.393333 2 6 0 -1.192929 -0.760938 1.554071 3 6 0 -1.193482 0.760905 1.553943 4 6 0 -1.849114 1.408665 0.392951 5 6 0 -2.420554 0.723529 -0.610642 6 6 0 -2.420194 -0.724813 -0.610426 7 1 0 -1.844846 -2.511026 0.408008 8 1 0 -1.698285 -1.129236 2.489487 9 1 0 -1.699330 1.128999 2.489175 10 1 0 -1.846167 2.510329 0.407304 11 1 0 -2.911735 1.230746 -1.454247 12 1 0 -2.911180 -1.232526 -1.453847 13 1 0 -0.128440 1.128159 1.605205 14 1 0 -0.127609 -1.127416 1.605147 15 6 0 1.525525 -1.136707 -0.330467 16 6 0 0.638375 -0.674799 -1.443453 17 6 0 0.637981 0.674792 -1.443488 18 6 0 1.524858 1.137276 -0.330523 19 1 0 0.105795 -1.379208 -2.083073 20 1 0 0.104984 1.378857 -2.083140 21 8 0 1.859253 -2.222075 0.108054 22 8 0 1.857946 2.222862 0.107946 23 8 0 2.049183 0.000454 0.318626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482346 0.000000 3 C 2.546753 1.521843 0.000000 4 C 2.818034 2.546754 1.482346 0.000000 5 C 2.425827 2.897704 2.488480 1.342816 0.000000 6 C 1.342816 2.488480 2.897702 2.425826 1.448342 7 H 1.101761 2.191179 3.527460 3.919722 3.439684 8 H 2.120108 1.125181 2.168571 3.295323 3.683098 9 H 3.295159 2.168576 1.125182 2.120096 3.208339 10 H 3.919722 3.527461 2.191178 1.101761 2.135132 11 H 3.393309 3.996383 3.496048 2.138448 1.100090 12 H 2.138447 3.496048 3.996380 3.393308 2.185831 13 H 3.296326 2.168971 1.127749 2.123432 3.213642 14 H 2.123425 1.127751 2.168978 3.296166 3.686911 15 C 3.461395 3.329066 3.813782 4.288409 4.371558 16 C 3.177604 3.513722 3.794908 3.728379 3.464959 17 C 3.728199 3.794590 3.513725 3.177534 3.170275 18 C 4.288110 3.813302 3.329000 3.461323 3.976925 19 H 3.154706 3.911235 4.415438 4.210060 3.601666 20 H 4.209825 4.415043 3.911043 3.154428 2.996005 21 O 3.806335 3.679905 4.506435 5.197637 5.244983 22 O 5.197226 4.505794 3.679598 3.806106 4.590200 23 O 4.145350 3.552088 3.552347 4.145516 4.622220 6 7 8 9 10 6 C 0.000000 7 H 2.135132 0.000000 8 H 3.208454 2.502675 0.000000 9 H 3.682906 4.195499 2.258235 0.000000 10 H 3.439684 5.021354 4.195687 2.502763 0.000000 11 H 2.185831 4.313595 4.753422 4.126846 2.497626 12 H 1.100090 2.497625 4.126944 4.753189 4.313594 13 H 3.687095 4.197975 2.888286 1.802526 2.509173 14 H 3.213534 2.509266 1.802522 2.888464 4.197792 15 C 3.977026 3.713960 4.283124 4.845978 5.021303 16 C 3.170376 3.600836 4.597229 4.917735 4.443342 17 C 3.464870 4.443186 4.917413 4.597300 3.600780 18 C 4.371403 5.021000 4.845429 4.283241 3.713957 19 H 2.996255 3.360282 4.921941 5.518608 5.014044 20 H 3.601506 5.013865 5.518263 4.921793 3.359989 21 O 4.590389 3.727440 4.418325 5.437182 6.017918 22 O 5.244744 6.017508 5.436458 4.418258 3.727292 23 O 4.622173 4.634542 4.475751 4.476186 4.634769 11 12 13 14 15 11 H 0.000000 12 H 2.463272 0.000000 13 H 4.137330 4.761751 0.000000 14 H 4.761531 4.137240 2.255575 0.000000 15 C 5.153348 4.577720 3.407645 2.545494 0.000000 16 C 4.029206 3.593120 3.623945 3.175776 1.496373 17 C 3.593005 4.029208 3.176078 3.623293 2.303927 18 C 4.577648 5.153276 2.545687 3.406801 2.273983 19 H 4.038908 3.085382 4.466000 3.704166 2.268495 20 H 3.085132 4.038884 3.704217 4.465307 3.379033 21 O 6.093036 5.116226 4.173302 2.717938 1.217250 22 O 5.116112 6.092903 2.717700 4.172338 3.404323 23 O 5.409936 5.409908 2.769304 2.768691 1.410204 16 17 18 19 20 16 C 0.000000 17 C 1.349591 0.000000 18 C 2.303928 1.496374 0.000000 19 H 1.090389 2.216125 3.379033 0.000000 20 H 2.216125 1.090389 2.268496 2.758066 0.000000 21 O 2.508342 3.505799 3.404322 2.930201 4.565688 22 O 3.505800 2.508342 1.217251 4.565688 2.930201 23 O 2.356113 2.356113 1.410203 3.383546 3.383546 21 22 23 21 O 0.000000 22 O 4.444937 0.000000 23 O 2.240547 2.240547 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1244001 0.7365347 0.6057230 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.4504343301 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.891817728201E-01 A.U. after 11 cycles Convg = 0.6351D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.62D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.38D-03 Max=4.47D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.19D-04 Max=7.83D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.45D-04 Max=1.55D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.61D-05 Max=2.43D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.17D-06 Max=5.82D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.63D-07 Max=9.11D-06 LinEq1: Iter= 8 NonCon= 15 RMS=1.24D-07 Max=1.13D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.33D-08 Max=9.63D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.51D-09 Max=1.27D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001236594 -0.000002640 0.000694856 2 6 -0.000953375 -0.000001869 0.000527703 3 6 -0.000952867 0.000001462 0.000527438 4 6 -0.001236232 0.000002047 0.000694589 5 6 -0.000996711 -0.000001841 0.000565638 6 6 -0.000996801 0.000001275 0.000565711 7 1 -0.000126936 0.000002592 0.000071078 8 1 -0.000050312 -0.000001391 0.000055858 9 1 -0.000050211 0.000001432 0.000055841 10 1 -0.000126895 -0.000002647 0.000071043 11 1 -0.000081953 -0.000000617 0.000046211 12 1 -0.000081952 0.000000568 0.000046214 13 1 -0.000081300 -0.000004126 0.000010875 14 1 -0.000081367 0.000004026 0.000010947 15 6 0.000775691 0.000007084 -0.000420158 16 6 0.002027540 -0.000008920 -0.001384830 17 6 0.002027490 0.000009995 -0.001384783 18 6 0.000775730 -0.000006712 -0.000420168 19 1 0.000248495 0.000009372 -0.000157908 20 1 0.000248492 -0.000009234 -0.000157904 21 8 0.000429982 0.000023393 -0.000094666 22 8 0.000430148 -0.000023231 -0.000094731 23 8 0.000089936 -0.000000019 0.000171145 ------------------------------------------------------------------- Cartesian Forces: Max 0.002027540 RMS 0.000581375 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26541 NET REACTION COORDINATE UP TO THIS POINT = 7.96144 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.858041 -1.409373 0.398740 2 6 0 -1.200356 -0.760937 1.558143 3 6 0 -1.200906 0.760901 1.558013 4 6 0 -1.858805 1.408666 0.398356 5 6 0 -2.428707 0.723521 -0.606038 6 6 0 -2.428348 -0.724810 -0.605821 7 1 0 -1.856497 -2.511004 0.414520 8 1 0 -1.703110 -1.129404 2.494842 9 1 0 -1.704148 1.129171 2.494529 10 1 0 -1.857814 2.510302 0.413813 11 1 0 -2.919924 1.230686 -1.449646 12 1 0 -2.919369 -1.232470 -1.449246 13 1 0 -0.135554 1.127875 1.606041 14 1 0 -0.134729 -1.127141 1.605988 15 6 0 1.531705 -1.136680 -0.333690 16 6 0 0.654505 -0.674754 -1.454605 17 6 0 0.654110 0.674756 -1.454640 18 6 0 1.531038 1.137251 -0.333746 19 1 0 0.128348 -1.379302 -2.099359 20 1 0 0.127537 1.378963 -2.099426 21 8 0 1.861792 -2.222027 0.107567 22 8 0 1.860487 2.222814 0.107459 23 8 0 2.049708 0.000454 0.319913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482307 0.000000 3 C 2.546730 1.521839 0.000000 4 C 2.818039 2.546731 1.482307 0.000000 5 C 2.425794 2.897610 2.488375 1.342766 0.000000 6 C 1.342766 2.488375 2.897608 2.425793 1.448331 7 H 1.101745 2.191148 3.527427 3.919704 3.439639 8 H 2.120385 1.125138 2.168666 3.295648 3.684465 9 H 3.295485 2.168671 1.125139 2.120372 3.209838 10 H 3.919704 3.527428 2.191147 1.101745 2.135089 11 H 3.393234 3.996282 3.495960 2.138402 1.100084 12 H 2.138402 3.495960 3.996279 3.393232 2.185783 13 H 3.295780 2.168804 1.127809 2.122956 3.211752 14 H 2.122948 1.127810 2.168810 3.295622 3.685152 15 C 3.478677 3.344304 3.827077 4.302352 4.383992 16 C 3.207404 3.539010 3.818314 3.753775 3.490191 17 C 3.753601 3.818000 3.539009 3.207329 3.197853 18 C 4.302057 3.826601 3.344235 3.478602 3.990601 19 H 3.191731 3.940197 4.441144 4.237939 3.631860 20 H 4.237708 4.440752 3.940002 3.191449 3.032193 21 O 3.818685 3.689947 4.514618 5.206662 5.252987 22 O 5.206254 4.513980 3.689637 3.818454 4.599363 23 O 4.155037 3.560316 3.560571 4.155200 4.629948 6 7 8 9 10 6 C 0.000000 7 H 2.135088 0.000000 8 H 3.209950 2.502016 0.000000 9 H 3.684276 4.195298 2.258575 0.000000 10 H 3.439639 5.021307 4.195483 2.502103 0.000000 11 H 2.185784 4.313495 4.754960 4.128551 2.497594 12 H 1.100084 2.497593 4.128648 4.754732 4.313494 13 H 3.685334 4.197953 2.888340 1.802748 2.509719 14 H 3.211644 2.509812 1.802744 2.888516 4.197773 15 C 3.990703 3.732090 4.297054 4.858358 5.034687 16 C 3.197956 3.629128 4.622033 4.940957 4.466242 17 C 3.490105 4.466092 4.940637 4.622100 3.629064 18 C 4.383839 5.034388 4.857813 4.297166 3.732081 19 H 3.032444 3.397050 4.952108 5.545655 5.038839 20 H 3.631703 5.038667 5.545311 4.951958 3.396750 21 O 4.599553 3.742112 4.427351 5.444634 6.026956 22 O 5.252749 6.026549 5.443913 4.427277 3.741959 23 O 4.629901 4.644870 4.482248 4.482677 4.645092 11 12 13 14 15 11 H 0.000000 12 H 2.463156 0.000000 13 H 4.135276 4.759793 0.000000 14 H 4.759575 4.135186 2.255016 0.000000 15 C 5.163989 4.589739 3.416214 2.557233 0.000000 16 C 4.050589 3.617133 3.638848 3.192925 1.496431 17 C 3.617016 4.050592 3.193220 3.638206 2.303910 18 C 4.589666 5.163918 2.557418 3.415380 2.273932 19 H 4.065234 3.119742 4.481693 3.723223 2.268450 20 H 3.119490 4.065213 3.723270 4.481008 3.379049 21 O 6.100078 5.124685 4.178117 2.725828 1.217228 22 O 5.124571 6.099946 2.725586 4.177161 3.404249 23 O 5.416831 5.416803 2.774990 2.774388 1.410177 16 17 18 19 20 16 C 0.000000 17 C 1.349510 0.000000 18 C 2.303910 1.496432 0.000000 19 H 1.090384 2.216133 3.379049 0.000000 20 H 2.216133 1.090384 2.268450 2.758266 0.000000 21 O 2.508382 3.505758 3.404248 2.930109 4.565697 22 O 3.505758 2.508382 1.217228 4.565698 2.930109 23 O 2.356144 2.356144 1.410176 3.383523 3.383523 21 22 23 21 O 0.000000 22 O 4.444842 0.000000 23 O 2.240497 2.240497 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1223028 0.7311553 0.6026976 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.9048411680 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.895629978814E-01 A.U. after 11 cycles Convg = 0.5994D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.64D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.34D-03 Max=4.52D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.11D-04 Max=7.84D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.44D-04 Max=1.55D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.62D-05 Max=2.46D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.15D-06 Max=5.76D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.57D-07 Max=9.06D-06 LinEq1: Iter= 8 NonCon= 14 RMS=1.23D-07 Max=1.12D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.32D-08 Max=9.69D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.49D-09 Max=1.24D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001142286 -0.000001751 0.000637012 2 6 -0.000866425 -0.000001700 0.000473075 3 6 -0.000866033 0.000001325 0.000472873 4 6 -0.001141955 0.000001204 0.000636766 5 6 -0.001004938 -0.000002355 0.000562359 6 6 -0.001005041 0.000001806 0.000562441 7 1 -0.000113746 0.000001824 0.000063274 8 1 -0.000045489 -0.000001021 0.000050393 9 1 -0.000045417 0.000001050 0.000050380 10 1 -0.000113705 -0.000001873 0.000063239 11 1 -0.000086293 -0.000000520 0.000048112 12 1 -0.000086296 0.000000471 0.000048117 13 1 -0.000074150 -0.000003454 0.000009308 14 1 -0.000074204 0.000003372 0.000009357 15 6 0.000728555 0.000007440 -0.000391265 16 6 0.001956321 -0.000009729 -0.001316341 17 6 0.001956293 0.000010761 -0.001316318 18 6 0.000728595 -0.000007092 -0.000391284 19 1 0.000241692 0.000010193 -0.000149109 20 1 0.000241696 -0.000010060 -0.000149109 21 8 0.000388989 0.000022660 -0.000080575 22 8 0.000389145 -0.000022520 -0.000080643 23 8 0.000034691 -0.000000031 0.000187937 ------------------------------------------------------------------- Cartesian Forces: Max 0.001956321 RMS 0.000552954 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26541 NET REACTION COORDINATE UP TO THIS POINT = 8.22685 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.867463 -1.409372 0.403946 2 6 0 -1.207434 -0.760936 1.561970 3 6 0 -1.207981 0.760897 1.561839 4 6 0 -1.868224 1.408660 0.403560 5 6 0 -2.437305 0.723511 -0.601236 6 6 0 -2.436948 -0.724805 -0.601019 7 1 0 -1.867495 -2.510977 0.420619 8 1 0 -1.707655 -1.129541 2.499929 9 1 0 -1.708686 1.129311 2.499615 10 1 0 -1.868808 2.510270 0.419908 11 1 0 -2.928902 1.230630 -1.444643 12 1 0 -2.928348 -1.232420 -1.444241 13 1 0 -0.142358 1.127630 1.606750 14 1 0 -0.141539 -1.126903 1.606701 15 6 0 1.537808 -1.136655 -0.336837 16 6 0 0.670839 -0.674713 -1.465752 17 6 0 0.670445 0.674724 -1.465786 18 6 0 1.537141 1.137229 -0.336893 19 1 0 0.151312 -1.379398 -2.115703 20 1 0 0.150500 1.379071 -2.115770 21 8 0 1.864201 -2.221983 0.107146 22 8 0 1.862897 2.222772 0.107038 23 8 0 2.049932 0.000454 0.321372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482271 0.000000 3 C 2.546704 1.521834 0.000000 4 C 2.818033 2.546705 1.482271 0.000000 5 C 2.425759 2.897521 2.488278 1.342721 0.000000 6 C 1.342721 2.488278 2.897520 2.425758 1.448317 7 H 1.101731 2.191120 3.527393 3.919674 3.439591 8 H 2.120610 1.125103 2.168743 3.295908 3.685569 9 H 3.295747 2.168748 1.125104 2.120597 3.211049 10 H 3.919675 3.527394 2.191119 1.101731 2.135048 11 H 3.393162 3.996187 3.495876 2.138361 1.100078 12 H 2.138361 3.495876 3.996185 3.393161 2.185737 13 H 3.295316 2.168657 1.127857 2.122559 3.210187 14 H 2.122551 1.127858 2.168664 3.295159 3.683689 15 C 3.495569 3.359015 3.839925 4.316001 4.396777 16 C 3.237047 3.564049 3.841516 3.779103 3.516103 17 C 3.778933 3.841205 3.564046 3.236968 3.226134 18 C 4.315710 3.839454 3.358944 3.495491 4.004656 19 H 3.228775 3.969127 4.466862 4.265968 3.662892 20 H 4.265743 4.466474 3.968931 3.228490 3.069252 21 O 3.830633 3.699475 4.522390 5.215403 5.261245 22 O 5.214999 4.521755 3.699164 3.830400 4.608814 23 O 4.164182 3.567805 3.568056 4.164342 4.637814 6 7 8 9 10 6 C 0.000000 7 H 2.135048 0.000000 8 H 3.211161 2.501488 0.000000 9 H 3.685382 4.195133 2.258852 0.000000 10 H 3.439591 5.021247 4.195316 2.501573 0.000000 11 H 2.185738 4.313399 4.756206 4.129935 2.497564 12 H 1.100078 2.497563 4.130031 4.755980 4.313398 13 H 3.683870 4.197912 2.888380 1.802940 2.510163 14 H 3.210079 2.510254 1.802936 2.888555 4.197733 15 C 4.004758 3.749479 4.310489 4.870296 5.047549 16 C 3.226238 3.656966 4.646582 4.963948 4.488835 17 C 3.516020 4.488692 4.963630 4.646646 3.656895 18 C 4.396626 5.047255 4.869754 4.310596 3.749464 19 H 3.069503 3.433509 4.982193 5.572645 5.063569 20 H 3.662738 5.063403 5.572302 4.982041 3.433202 21 O 4.609004 3.755974 4.435876 5.451661 6.035512 22 O 5.261009 6.035108 5.450942 4.435796 3.755818 23 O 4.637768 4.654393 4.488035 4.488460 4.654612 11 12 13 14 15 11 H 0.000000 12 H 2.463050 0.000000 13 H 4.133574 4.758164 0.000000 14 H 4.757947 4.133484 2.254533 0.000000 15 C 5.175207 4.602398 3.424540 2.568587 0.000000 16 C 4.072950 3.642204 3.653765 3.210047 1.496487 17 C 3.642085 4.072956 3.210335 3.653130 2.303896 18 C 4.602324 5.175138 2.568766 3.423714 2.273884 19 H 4.092712 3.155435 4.497565 3.742434 2.268405 20 H 3.155181 4.092694 3.742478 4.496886 3.379068 21 O 6.107572 5.133670 4.182703 2.733287 1.217207 22 O 5.133556 6.107442 2.733043 4.181755 3.404181 23 O 5.424107 5.424080 2.780083 2.779488 1.410151 16 17 18 19 20 16 C 0.000000 17 C 1.349437 0.000000 18 C 2.303896 1.496487 0.000000 19 H 1.090379 2.216147 3.379068 0.000000 20 H 2.216147 1.090379 2.268406 2.758470 0.000000 21 O 2.508419 3.505721 3.404181 2.930017 4.565712 22 O 3.505722 2.508419 1.217207 4.565712 2.930018 23 O 2.356175 2.356174 1.410150 3.383502 3.383502 21 22 23 21 O 0.000000 22 O 4.444755 0.000000 23 O 2.240450 2.240450 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1202879 0.7258730 0.5996933 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.3691226409 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.899260740581E-01 A.U. after 11 cycles Convg = 0.6421D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.67D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.32D-03 Max=4.57D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.04D-04 Max=7.89D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.44D-04 Max=1.55D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.63D-05 Max=2.48D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.12D-06 Max=5.68D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.50D-07 Max=9.00D-06 LinEq1: Iter= 8 NonCon= 14 RMS=1.22D-07 Max=1.11D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.30D-08 Max=9.76D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.48D-09 Max=1.22D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001058940 -0.000001014 0.000585967 2 6 -0.000785516 -0.000001603 0.000422769 3 6 -0.000785221 0.000001260 0.000422619 4 6 -0.001058641 0.000000510 0.000585742 5 6 -0.001006185 -0.000002486 0.000556867 6 6 -0.001006291 0.000001952 0.000556952 7 1 -0.000102534 0.000001273 0.000056665 8 1 -0.000040424 -0.000000700 0.000045531 9 1 -0.000040375 0.000000721 0.000045520 10 1 -0.000102495 -0.000001318 0.000056633 11 1 -0.000089469 -0.000000465 0.000049582 12 1 -0.000089476 0.000000416 0.000049590 13 1 -0.000067493 -0.000002915 0.000007228 14 1 -0.000067536 0.000002845 0.000007260 15 6 0.000684762 0.000007724 -0.000365143 16 6 0.001888869 -0.000010382 -0.001251615 17 6 0.001888856 0.000011377 -0.001251605 18 6 0.000684806 -0.000007401 -0.000365169 19 1 0.000234863 0.000010916 -0.000140614 20 1 0.000234871 -0.000010788 -0.000140615 21 8 0.000349420 0.000022221 -0.000067210 22 8 0.000349566 -0.000022101 -0.000067281 23 8 -0.000015418 -0.000000042 0.000200328 ------------------------------------------------------------------- Cartesian Forces: Max 0.001888869 RMS 0.000526792 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26539 NET REACTION COORDINATE UP TO THIS POINT = 8.49223 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.876638 -1.409368 0.408971 2 6 0 -1.214154 -0.760935 1.565551 3 6 0 -1.214698 0.760893 1.565418 4 6 0 -1.877396 1.408651 0.408583 5 6 0 -2.446301 0.723500 -0.596258 6 6 0 -2.445944 -0.724799 -0.596040 7 1 0 -1.877925 -2.510947 0.426357 8 1 0 -1.711862 -1.129652 2.504767 9 1 0 -1.712890 1.129424 2.504453 10 1 0 -1.879234 2.510235 0.425642 11 1 0 -2.938601 1.230580 -1.439271 12 1 0 -2.938048 -1.232375 -1.438869 13 1 0 -0.148839 1.127418 1.607276 14 1 0 -0.148024 -1.126697 1.607229 15 6 0 1.543829 -1.136631 -0.339911 16 6 0 0.687364 -0.674676 -1.476878 17 6 0 0.686970 0.674695 -1.476912 18 6 0 1.543163 1.137208 -0.339967 19 1 0 0.174639 -1.379492 -2.132062 20 1 0 0.173827 1.379178 -2.132128 21 8 0 1.866467 -2.221944 0.106795 22 8 0 1.865164 2.222733 0.106686 23 8 0 2.049856 0.000454 0.322988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482237 0.000000 3 C 2.546678 1.521829 0.000000 4 C 2.818019 2.546679 1.482237 0.000000 5 C 2.425722 2.897439 2.488190 1.342681 0.000000 6 C 1.342681 2.488190 2.897438 2.425721 1.448299 7 H 1.101717 2.191094 3.527360 3.919638 3.439541 8 H 2.120791 1.125075 2.168804 3.296115 3.686453 9 H 3.295955 2.168809 1.125076 2.120779 3.212021 10 H 3.919639 3.527361 2.191094 1.101717 2.135010 11 H 3.393094 3.996099 3.495798 2.138324 1.100073 12 H 2.138324 3.495798 3.996097 3.393093 2.185693 13 H 3.294921 2.168528 1.127895 2.122231 3.208901 14 H 2.122223 1.127897 2.168534 3.294765 3.682481 15 C 3.512094 3.373188 3.852317 4.329375 4.409869 16 C 3.266543 3.588814 3.864488 3.804367 3.542633 17 C 3.804203 3.864180 3.588808 3.266460 3.255046 18 C 4.329087 3.851849 3.373115 3.512013 4.019038 19 H 3.265804 3.997962 4.492535 4.294120 3.694671 20 H 4.293901 4.492150 3.997766 3.265517 3.107070 21 O 3.842191 3.708469 4.529733 5.223869 5.269715 22 O 5.223467 4.529101 3.708156 3.841956 4.618502 23 O 4.172811 3.574554 3.574803 4.172968 4.645777 6 7 8 9 10 6 C 0.000000 7 H 2.135009 0.000000 8 H 3.212131 2.501068 0.000000 9 H 3.686267 4.194999 2.259076 0.000000 10 H 3.439540 5.021181 4.195182 2.501153 0.000000 11 H 2.185693 4.313307 4.757207 4.131049 2.497534 12 H 1.100073 2.497534 4.131144 4.756984 4.313307 13 H 3.682662 4.197857 2.888407 1.803105 2.510519 14 H 3.208793 2.510610 1.803101 2.888581 4.197679 15 C 4.019142 3.766206 4.323398 4.881765 5.059946 16 C 3.255151 3.684413 4.670844 4.986681 4.511171 17 C 3.542552 4.511034 4.986365 4.670907 3.684334 18 C 4.409719 5.059657 4.881225 4.323502 3.766186 19 H 3.107321 3.469685 5.012134 5.599526 5.088243 20 H 3.694522 5.088084 5.599183 5.011982 3.469371 21 O 4.618692 3.769100 4.443851 5.458225 6.043629 22 O 5.269480 6.043229 5.457508 4.443768 3.768939 23 O 4.645732 4.663184 4.493087 4.493509 4.663398 11 12 13 14 15 11 H 0.000000 12 H 2.462954 0.000000 13 H 4.132174 4.756816 0.000000 14 H 4.756600 4.132084 2.254115 0.000000 15 C 5.186951 4.615636 3.432576 2.579499 0.000000 16 C 4.096222 3.668253 3.668621 3.227059 1.496539 17 C 3.668132 4.096232 3.227344 3.667991 2.303884 18 C 4.615560 5.186884 2.579674 3.431757 2.273840 19 H 4.121249 3.192331 4.513522 3.761690 2.268363 20 H 3.192075 4.121235 3.761733 4.512847 3.379089 21 O 6.115466 5.143121 4.187018 2.740263 1.217187 22 O 5.143006 6.115337 2.740017 4.186076 3.404119 23 O 5.431710 5.431684 2.784547 2.783958 1.410128 16 17 18 19 20 16 C 0.000000 17 C 1.349371 0.000000 18 C 2.303885 1.496539 0.000000 19 H 1.090376 2.216166 3.379090 0.000000 20 H 2.216166 1.090376 2.268364 2.758670 0.000000 21 O 2.508454 3.505689 3.404119 2.929930 4.565729 22 O 3.505690 2.508454 1.217188 4.565730 2.929931 23 O 2.356205 2.356204 1.410127 3.383484 3.383483 21 22 23 21 O 0.000000 22 O 4.444676 0.000000 23 O 2.240406 2.240406 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1183542 0.7206927 0.5967150 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.8439077869 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.902723027349E-01 A.U. after 11 cycles Convg = 0.6117D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=3.70D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.29D-03 Max=4.62D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.97D-04 Max=7.98D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.45D-04 Max=1.56D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.64D-05 Max=2.49D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.10D-06 Max=5.59D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.44D-07 Max=8.90D-06 LinEq1: Iter= 8 NonCon= 14 RMS=1.20D-07 Max=1.10D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.29D-08 Max=9.83D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.47D-09 Max=1.20D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000984712 -0.000000353 0.000540650 2 6 -0.000710573 -0.000001567 0.000376592 3 6 -0.000710352 0.000001254 0.000376487 4 6 -0.000984447 -0.000000115 0.000540444 5 6 -0.001000916 -0.000002343 0.000549285 6 6 -0.001001026 0.000001824 0.000549373 7 1 -0.000092973 0.000000894 0.000051053 8 1 -0.000035292 -0.000000430 0.000041180 9 1 -0.000035260 0.000000445 0.000041173 10 1 -0.000092937 -0.000000934 0.000051022 11 1 -0.000091563 -0.000000444 0.000050650 12 1 -0.000091571 0.000000395 0.000050659 13 1 -0.000061335 -0.000002490 0.000004835 14 1 -0.000061368 0.000002433 0.000004855 15 6 0.000643834 0.000007944 -0.000341383 16 6 0.001823922 -0.000010897 -0.001189679 17 6 0.001823922 0.000011855 -0.001189684 18 6 0.000643881 -0.000007644 -0.000341410 19 1 0.000227948 0.000011533 -0.000132381 20 1 0.000227961 -0.000011411 -0.000132385 21 8 0.000311490 0.000022018 -0.000054853 22 8 0.000311629 -0.000021916 -0.000054926 23 8 -0.000060265 -0.000000053 0.000208441 ------------------------------------------------------------------- Cartesian Forces: Max 0.001823922 RMS 0.000502395 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26537 NET REACTION COORDINATE UP TO THIS POINT = 8.75761 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.885590 -1.409361 0.413833 2 6 0 -1.220514 -0.760934 1.568888 3 6 0 -1.221057 0.760889 1.568754 4 6 0 -1.886345 1.408640 0.413443 5 6 0 -2.455649 0.723488 -0.591123 6 6 0 -2.455293 -0.724792 -0.590904 7 1 0 -1.887862 -2.510915 0.431784 8 1 0 -1.715691 -1.129740 2.509380 9 1 0 -1.716716 1.129514 2.509065 10 1 0 -1.889167 2.510199 0.431067 11 1 0 -2.948951 1.230534 -1.433564 12 1 0 -2.948399 -1.232334 -1.433161 13 1 0 -0.154988 1.127233 1.607570 14 1 0 -0.154176 -1.126518 1.607525 15 6 0 1.549767 -1.136610 -0.342916 16 6 0 0.704066 -0.674642 -1.487972 17 6 0 0.703672 0.674670 -1.488006 18 6 0 1.549101 1.137190 -0.342972 19 1 0 0.198288 -1.379582 -2.148398 20 1 0 0.197477 1.379281 -2.148465 21 8 0 1.868582 -2.221907 0.106513 22 8 0 1.867279 2.222697 0.106404 23 8 0 2.049489 0.000454 0.324739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482205 0.000000 3 C 2.546651 1.521824 0.000000 4 C 2.818001 2.546652 1.482205 0.000000 5 C 2.425685 2.897364 2.488109 1.342644 0.000000 6 C 1.342644 2.488109 2.897363 2.425685 1.448280 7 H 1.101703 2.191071 3.527327 3.919599 3.439490 8 H 2.120936 1.125053 2.168852 3.296278 3.687155 9 H 3.296119 2.168858 1.125054 2.120924 3.212794 10 H 3.919599 3.527328 2.191070 1.101703 2.134973 11 H 3.393031 3.996018 3.495726 2.138291 1.100067 12 H 2.138291 3.495726 3.996016 3.393030 2.185651 13 H 3.294586 2.168414 1.127926 2.121963 3.207850 14 H 2.121955 1.127928 2.168420 3.294430 3.681488 15 C 3.528277 3.386825 3.864253 4.342492 4.423226 16 C 3.295905 3.613287 3.887213 3.829579 3.569721 17 C 3.829419 3.886908 3.613281 3.295817 3.284523 18 C 4.342209 3.863788 3.386751 3.528193 4.033702 19 H 3.302796 4.026654 4.518117 4.322373 3.727116 20 H 4.322159 4.517735 4.026458 3.302507 3.145545 21 O 3.853373 3.716921 4.536639 5.232070 5.278355 22 O 5.231671 4.536010 3.716607 3.853136 4.628378 23 O 4.180951 3.580578 3.580825 4.181106 4.653800 6 7 8 9 10 6 C 0.000000 7 H 2.134973 0.000000 8 H 3.212905 2.500738 0.000000 9 H 3.686971 4.194891 2.259254 0.000000 10 H 3.439489 5.021115 4.195073 2.500822 0.000000 11 H 2.185651 4.313221 4.758007 4.131941 2.497505 12 H 1.100067 2.497504 4.132036 4.757785 4.313220 13 H 3.681669 4.197791 2.888423 1.803245 2.510803 14 H 3.207743 2.510894 1.803242 2.888596 4.197613 15 C 4.033807 3.782350 4.335765 4.892752 5.071935 16 C 3.284630 3.711529 4.694801 5.009139 4.533297 17 C 3.569642 4.533166 5.008823 4.694863 3.711444 18 C 4.423078 5.071650 4.892214 4.335867 3.782325 19 H 3.145796 3.505606 5.041888 5.626257 5.112876 20 H 3.726970 5.112724 5.625915 5.041736 3.505288 21 O 4.628568 3.781560 4.451248 5.464306 6.051350 22 O 5.278121 6.050954 5.463589 4.451163 3.781395 23 O 4.653756 4.671313 4.497396 4.497817 4.671524 11 12 13 14 15 11 H 0.000000 12 H 2.462868 0.000000 13 H 4.131029 4.755707 0.000000 14 H 4.755490 4.130938 2.253751 0.000000 15 C 5.199167 4.629394 3.440286 2.589931 0.000000 16 C 4.120338 3.695203 3.683355 3.243897 1.496588 17 C 3.695078 4.120351 3.244180 3.682729 2.303875 18 C 4.629317 5.199102 2.590103 3.439472 2.273799 19 H 4.150760 3.230307 4.529484 3.780903 2.268324 20 H 3.230049 4.150750 3.780947 4.528813 3.379112 21 O 6.123709 5.152975 4.191032 2.746719 1.217169 22 O 5.152859 6.123581 2.746472 4.190094 3.404062 23 O 5.439589 5.439564 2.788369 2.787784 1.410106 16 17 18 19 20 16 C 0.000000 17 C 1.349312 0.000000 18 C 2.303876 1.496589 0.000000 19 H 1.090374 2.216187 3.379112 0.000000 20 H 2.216187 1.090374 2.268325 2.758863 0.000000 21 O 2.508487 3.505662 3.404062 2.929849 4.565750 22 O 3.505663 2.508488 1.217169 4.565750 2.929850 23 O 2.356234 2.356233 1.410105 3.383467 3.383467 21 22 23 21 O 0.000000 22 O 4.444604 0.000000 23 O 2.240365 2.240365 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1164999 0.7156166 0.5937660 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.3295701839 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.906027060959E-01 A.U. after 11 cycles Convg = 0.5898D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=3.72D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.26D-03 Max=4.67D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.91D-04 Max=8.06D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.45D-04 Max=1.57D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.65D-05 Max=2.47D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.07D-06 Max=5.46D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.37D-07 Max=8.73D-06 LinEq1: Iter= 8 NonCon= 14 RMS=1.20D-07 Max=1.09D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.28D-08 Max=9.89D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.46D-09 Max=1.18D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000917980 0.000000282 0.000500109 2 6 -0.000641350 -0.000001583 0.000334296 3 6 -0.000641190 0.000001300 0.000334224 4 6 -0.000917741 -0.000000716 0.000499917 5 6 -0.000989640 -0.000001990 0.000539739 6 6 -0.000989740 0.000001486 0.000539823 7 1 -0.000084758 0.000000641 0.000046251 8 1 -0.000030230 -0.000000203 0.000037256 9 1 -0.000030211 0.000000214 0.000037251 10 1 -0.000084725 -0.000000678 0.000046223 11 1 -0.000092673 -0.000000453 0.000051339 12 1 -0.000092683 0.000000405 0.000051350 13 1 -0.000055668 -0.000002162 0.000002296 14 1 -0.000055695 0.000002115 0.000002305 15 6 0.000605341 0.000008108 -0.000319593 16 6 0.001760387 -0.000011289 -0.001129728 17 6 0.001760402 0.000012213 -0.001129741 18 6 0.000605397 -0.000007824 -0.000319633 19 1 0.000220906 0.000012044 -0.000124366 20 1 0.000220923 -0.000011927 -0.000124370 21 8 0.000275345 0.000022000 -0.000043691 22 8 0.000275473 -0.000021917 -0.000043762 23 8 -0.000099891 -0.000000063 0.000212507 ------------------------------------------------------------------- Cartesian Forces: Max 0.001760402 RMS 0.000479329 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26541 NET REACTION COORDINATE UP TO THIS POINT = 9.02302 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.894342 -1.409352 0.418551 2 6 0 -1.226522 -0.760933 1.571987 3 6 0 -1.227063 0.760886 1.571853 4 6 0 -1.895096 1.408627 0.418159 5 6 0 -2.465308 0.723476 -0.585849 6 6 0 -2.464954 -0.724784 -0.585629 7 1 0 -1.897379 -2.510885 0.436947 8 1 0 -1.719115 -1.129811 2.513786 9 1 0 -1.720139 1.129585 2.513471 10 1 0 -1.898680 2.510164 0.436226 11 1 0 -2.959887 1.230492 -1.427551 12 1 0 -2.959336 -1.232298 -1.427147 13 1 0 -0.160807 1.127071 1.607599 14 1 0 -0.159998 -1.126362 1.607554 15 6 0 1.555622 -1.136590 -0.345858 16 6 0 0.720937 -0.674612 -1.499023 17 6 0 0.720543 0.674648 -1.499058 18 6 0 1.554957 1.137173 -0.345914 19 1 0 0.222230 -1.379667 -2.164682 20 1 0 0.221420 1.379378 -2.164749 21 8 0 1.870539 -2.221874 0.106299 22 8 0 1.869237 2.222664 0.106189 23 8 0 2.048838 0.000453 0.326609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482176 0.000000 3 C 2.546625 1.521819 0.000000 4 C 2.817979 2.546625 1.482176 0.000000 5 C 2.425649 2.897295 2.488037 1.342612 0.000000 6 C 1.342612 2.488036 2.897294 2.425649 1.448260 7 H 1.101690 2.191049 3.527296 3.919557 3.439439 8 H 2.121051 1.125035 2.168890 3.296405 3.687711 9 H 3.296246 2.168896 1.125037 2.121039 3.213407 10 H 3.919558 3.527297 2.191048 1.101691 2.134937 11 H 3.392972 3.995943 3.495659 2.138261 1.100062 12 H 2.138261 3.495659 3.995942 3.392970 2.185612 13 H 3.294302 2.168312 1.127951 2.121744 3.206997 14 H 2.121736 1.127952 2.168318 3.294145 3.680675 15 C 3.544146 3.399937 3.875740 4.355376 4.436814 16 C 3.325149 3.637465 3.909685 3.854750 3.597318 17 C 3.854595 3.909383 3.637458 3.325059 3.314511 18 C 4.355096 3.875278 3.399862 3.544060 4.048610 19 H 3.339738 4.055170 4.543579 4.350715 3.760158 20 H 4.350506 4.543200 4.054976 3.339448 3.184595 21 O 3.864198 3.724833 4.543110 5.240019 5.287128 22 O 5.239622 4.542482 3.724519 3.863960 4.638401 23 O 4.188637 3.585898 3.586143 4.188789 4.661852 6 7 8 9 10 6 C 0.000000 7 H 2.134937 0.000000 8 H 3.213517 2.500481 0.000000 9 H 3.687527 4.194805 2.259396 0.000000 10 H 3.439439 5.021048 4.194987 2.500564 0.000000 11 H 2.185612 4.313140 4.758643 4.132653 2.497475 12 H 1.100062 2.497475 4.132748 4.758421 4.313139 13 H 3.680857 4.197717 2.888428 1.803365 2.511028 14 H 3.206889 2.511119 1.803362 2.888602 4.197540 15 C 4.048716 3.797984 4.347587 4.903255 5.083568 16 C 3.314620 3.738376 4.718443 5.031311 4.555258 17 C 3.597242 4.555134 5.030996 4.718505 3.738285 18 C 4.436668 5.083288 4.902718 4.347688 3.797954 19 H 3.184845 3.541309 5.071421 5.652809 5.137486 20 H 3.760016 5.137341 5.652468 5.071271 3.540985 21 O 4.638592 3.793424 4.458051 5.469892 6.058717 22 O 5.286896 6.058323 5.469176 4.457965 3.793255 23 O 4.661809 4.678849 4.500968 4.501388 4.679056 11 12 13 14 15 11 H 0.000000 12 H 2.462791 0.000000 13 H 4.130095 4.754795 0.000000 14 H 4.754577 4.130003 2.253433 0.000000 15 C 5.211809 4.643618 3.447649 2.599860 0.000000 16 C 4.145237 3.722981 3.697923 3.260513 1.496634 17 C 3.722854 4.145253 3.260795 3.697300 2.303869 18 C 4.643540 5.211746 2.600031 3.446839 2.273763 19 H 4.181167 3.269257 4.545388 3.800003 2.268290 20 H 3.268997 4.181162 3.800048 4.544720 3.379135 21 O 6.132254 5.163178 4.194723 2.752634 1.217152 22 O 5.163061 6.132129 2.752387 4.193789 3.404010 23 O 5.447697 5.447673 2.791548 2.790966 1.410085 16 17 18 19 20 16 C 0.000000 17 C 1.349260 0.000000 18 C 2.303869 1.496635 0.000000 19 H 1.090372 2.216208 3.379135 0.000000 20 H 2.216208 1.090372 2.268291 2.759045 0.000000 21 O 2.508519 3.505638 3.404010 2.929776 4.565771 22 O 3.505639 2.508519 1.217152 4.565772 2.929777 23 O 2.356262 2.356261 1.410084 3.383453 3.383453 21 22 23 21 O 0.000000 22 O 4.444538 0.000000 23 O 2.240327 2.240326 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1147233 0.7106443 0.5908480 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.8262163595 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.909180980704E-01 A.U. after 11 cycles Convg = 0.5285D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=3.74D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.24D-03 Max=4.72D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.84D-04 Max=8.13D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.46D-04 Max=1.58D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.65D-05 Max=2.40D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.04D-06 Max=5.22D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.31D-07 Max=8.50D-06 LinEq1: Iter= 8 NonCon= 14 RMS=1.19D-07 Max=1.08D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.27D-08 Max=9.82D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.45D-09 Max=1.17D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000857278 0.000000902 0.000463507 2 6 -0.000577528 -0.000001641 0.000295586 3 6 -0.000577420 0.000001386 0.000295543 4 6 -0.000857066 -0.000001306 0.000463330 5 6 -0.000972935 -0.000001509 0.000528353 6 6 -0.000973029 0.000001019 0.000528435 7 1 -0.000077623 0.000000481 0.000042103 8 1 -0.000025336 -0.000000008 0.000033685 9 1 -0.000025328 0.000000015 0.000033684 10 1 -0.000077594 -0.000000515 0.000042076 11 1 -0.000092887 -0.000000485 0.000051669 12 1 -0.000092899 0.000000438 0.000051682 13 1 -0.000050480 -0.000001909 -0.000000266 14 1 -0.000050501 0.000001868 -0.000000265 15 6 0.000568884 0.000008205 -0.000299474 16 6 0.001697380 -0.000011580 -0.001071120 17 6 0.001697411 0.000012471 -0.001071151 18 6 0.000568943 -0.000007944 -0.000299508 19 1 0.000213709 0.000012463 -0.000116522 20 1 0.000213729 -0.000012350 -0.000116527 21 8 0.000241075 0.000022142 -0.000033812 22 8 0.000241201 -0.000022073 -0.000033885 23 8 -0.000134429 -0.000000072 0.000212875 ------------------------------------------------------------------- Cartesian Forces: Max 0.001697411 RMS 0.000457232 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26542 NET REACTION COORDINATE UP TO THIS POINT = 9.28844 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.902916 -1.409342 0.423139 2 6 0 -1.232185 -0.760932 1.574855 3 6 0 -1.232725 0.760882 1.574720 4 6 0 -1.903667 1.408613 0.422746 5 6 0 -2.475239 0.723463 -0.580450 6 6 0 -2.474885 -0.724776 -0.580229 7 1 0 -1.906535 -2.510855 0.441882 8 1 0 -1.722117 -1.129866 2.518003 9 1 0 -1.723140 1.129641 2.517687 10 1 0 -1.907833 2.510130 0.441158 11 1 0 -2.971346 1.230455 -1.421261 12 1 0 -2.970797 -1.232267 -1.420855 13 1 0 -0.166300 1.126929 1.607338 14 1 0 -0.165494 -1.126223 1.607292 15 6 0 1.561393 -1.136572 -0.348739 16 6 0 0.737962 -0.674584 -1.510021 17 6 0 0.737569 0.674629 -1.510056 18 6 0 1.560728 1.137158 -0.348797 19 1 0 0.246431 -1.379744 -2.180883 20 1 0 0.245622 1.379468 -2.180951 21 8 0 1.872335 -2.221842 0.106150 22 8 0 1.871034 2.222633 0.106039 23 8 0 2.047917 0.000453 0.328576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482149 0.000000 3 C 2.546599 1.521814 0.000000 4 C 2.817955 2.546600 1.482149 0.000000 5 C 2.425614 2.897231 2.487971 1.342582 0.000000 6 C 1.342582 2.487970 2.897231 2.425613 1.448239 7 H 1.101678 2.191028 3.527265 3.919516 3.439389 8 H 2.121143 1.125022 2.168919 3.296504 3.688147 9 H 3.296344 2.168925 1.125023 2.121131 3.213890 10 H 3.919516 3.527267 2.191027 1.101678 2.134903 11 H 3.392916 3.995874 3.495598 2.138233 1.100057 12 H 2.138233 3.495598 3.995873 3.392915 2.185575 13 H 3.294060 2.168221 1.127970 2.121567 3.206306 14 H 2.121559 1.127972 2.168227 3.293903 3.680011 15 C 3.559723 3.412535 3.886788 4.368043 4.450597 16 C 3.354283 3.661337 3.931895 3.879884 3.625369 17 C 3.879734 3.931595 3.661331 3.354189 3.344949 18 C 4.367765 3.886328 3.412460 3.559635 4.063722 19 H 3.376610 4.083479 4.568888 4.379125 3.793725 20 H 4.378923 4.568512 4.083287 3.376319 3.224133 21 O 3.874681 3.732211 4.549147 5.247726 5.296002 22 O 5.247332 4.548521 3.731898 3.874442 4.648533 23 O 4.195896 3.590541 3.590786 4.196046 4.669905 6 7 8 9 10 6 C 0.000000 7 H 2.134903 0.000000 8 H 3.214000 2.500283 0.000000 9 H 3.687963 4.194736 2.259506 0.000000 10 H 3.439389 5.020985 4.194918 2.500367 0.000000 11 H 2.185575 4.313064 4.759147 4.133219 2.497445 12 H 1.100058 2.497445 4.133314 4.758925 4.313063 13 H 3.680193 4.197639 2.888424 1.803467 2.511206 14 H 3.206197 2.511297 1.803464 2.888599 4.197461 15 C 4.063828 3.813169 4.358863 4.913276 5.094889 16 C 3.345059 3.764995 4.741755 5.053185 4.577088 17 C 3.625296 4.576970 5.052872 4.741818 3.764897 18 C 4.450453 5.094613 4.912739 4.358965 3.813135 19 H 3.224381 3.576810 5.100700 5.679154 5.162080 20 H 3.793589 5.161943 5.678814 5.100554 3.576482 21 O 4.648725 3.804747 4.464251 5.474979 6.065761 22 O 5.295771 6.065371 5.474262 4.464165 3.804575 23 O 4.669863 4.685851 4.503817 4.504237 4.686055 11 12 13 14 15 11 H 0.000000 12 H 2.462721 0.000000 13 H 4.129335 4.754046 0.000000 14 H 4.753827 4.129243 2.253152 0.000000 15 C 5.224829 4.658254 3.454649 2.609273 0.000000 16 C 4.170853 3.751514 3.712285 3.276866 1.496678 17 C 3.751383 4.170873 3.277148 3.711664 2.303864 18 C 4.658174 5.224768 2.609444 3.453841 2.273730 19 H 4.212392 3.309070 4.561181 3.818930 2.268261 20 H 3.308809 4.212393 3.818978 4.560515 3.379158 21 O 6.141057 5.173676 4.198079 2.757999 1.217136 22 O 5.173558 6.140933 2.757752 4.197147 3.403962 23 O 5.455991 5.455969 2.794090 2.793511 1.410066 16 17 18 19 20 16 C 0.000000 17 C 1.349213 0.000000 18 C 2.303865 1.496679 0.000000 19 H 1.090372 2.216230 3.379159 0.000000 20 H 2.216230 1.090372 2.268262 2.759213 0.000000 21 O 2.508549 3.505618 3.403962 2.929712 4.565793 22 O 3.505619 2.508549 1.217137 4.565793 2.929712 23 O 2.356288 2.356288 1.410066 3.383442 3.383442 21 22 23 21 O 0.000000 22 O 4.444476 0.000000 23 O 2.240290 2.240290 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1130232 0.7057761 0.5879628 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.3340061402 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.912189622410E-01 A.U. after 11 cycles Convg = 0.5546D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=3.77D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.22D-03 Max=4.77D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.78D-04 Max=8.20D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.47D-04 Max=1.58D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.66D-05 Max=2.27D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.01D-06 Max=4.70D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.24D-07 Max=8.51D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.18D-07 Max=1.07D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.26D-08 Max=9.28D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.44D-09 Max=1.15D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000801445 0.000001517 0.000430154 2 6 -0.000518755 -0.000001738 0.000260182 3 6 -0.000518688 0.000001507 0.000260164 4 6 -0.000801264 -0.000001895 0.000429997 5 6 -0.000951366 -0.000000955 0.000515261 6 6 -0.000951460 0.000000482 0.000515343 7 1 -0.000071367 0.000000384 0.000038487 8 1 -0.000020684 0.000000157 0.000030406 9 1 -0.000020685 -0.000000153 0.000030406 10 1 -0.000071338 -0.000000416 0.000038460 11 1 -0.000092317 -0.000000534 0.000051676 12 1 -0.000092330 0.000000488 0.000051690 13 1 -0.000045740 -0.000001719 -0.000002753 14 1 -0.000045756 0.000001687 -0.000002758 15 6 0.000534145 0.000008252 -0.000280723 16 6 0.001634251 -0.000011780 -0.001013466 17 6 0.001634288 0.000012638 -0.001013498 18 6 0.000534207 -0.000008005 -0.000280764 19 1 0.000206339 0.000012790 -0.000108839 20 1 0.000206360 -0.000012682 -0.000108843 21 8 0.000208767 0.000022386 -0.000025231 22 8 0.000208894 -0.000022336 -0.000025303 23 8 -0.000164057 -0.000000077 0.000209954 ------------------------------------------------------------------- Cartesian Forces: Max 0.001634288 RMS 0.000435825 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26542 NET REACTION COORDINATE UP TO THIS POINT = 9.55385 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.911327 -1.409332 0.427611 2 6 0 -1.237513 -0.760930 1.577498 3 6 0 -1.238053 0.760878 1.577364 4 6 0 -1.912077 1.408599 0.427216 5 6 0 -2.485406 0.723450 -0.574941 6 6 0 -2.485053 -0.724769 -0.574719 7 1 0 -1.915382 -2.510826 0.446624 8 1 0 -1.724688 -1.129909 2.522044 9 1 0 -1.725712 1.129684 2.521729 10 1 0 -1.916677 2.510097 0.445896 11 1 0 -2.983272 1.230421 -1.414718 12 1 0 -2.982724 -1.232239 -1.414310 13 1 0 -0.171476 1.126802 1.606770 14 1 0 -0.170671 -1.126100 1.606723 15 6 0 1.567081 -1.136556 -0.351565 16 6 0 0.755134 -0.674558 -1.520953 17 6 0 0.754741 0.674613 -1.520988 18 6 0 1.566417 1.137144 -0.351623 19 1 0 0.270866 -1.379815 -2.196978 20 1 0 0.270059 1.379551 -2.197048 21 8 0 1.873966 -2.221813 0.106061 22 8 0 1.872666 2.222605 0.105950 23 8 0 2.046737 0.000452 0.330623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482123 0.000000 3 C 2.546574 1.521809 0.000000 4 C 2.817930 2.546574 1.482123 0.000000 5 C 2.425579 2.897173 2.487912 1.342555 0.000000 6 C 1.342555 2.487911 2.897173 2.425579 1.448219 7 H 1.101666 2.191009 3.527236 3.919474 3.439341 8 H 2.121217 1.125011 2.168942 3.296580 3.688488 9 H 3.296419 2.168947 1.125013 2.121204 3.214268 10 H 3.919475 3.527238 2.191008 1.101666 2.134870 11 H 3.392865 3.995812 3.495542 2.138207 1.100053 12 H 2.138207 3.495541 3.995811 3.392864 2.185540 13 H 3.293853 2.168138 1.127985 2.121425 3.205748 14 H 2.121416 1.127987 2.168145 3.293695 3.679468 15 C 3.575030 3.424636 3.897410 4.380508 4.464545 16 C 3.383313 3.684902 3.953839 3.904986 3.653829 17 C 3.904841 3.953540 3.684896 3.383217 3.375788 18 C 4.380234 3.896951 3.424562 3.574940 4.079005 19 H 3.413401 4.111557 4.594024 4.407594 3.827762 20 H 4.407397 4.593652 4.111367 3.413110 3.264090 21 O 3.884838 3.739066 4.554761 5.255202 5.304947 22 O 5.254810 4.554136 3.738753 3.884597 4.658741 23 O 4.202757 3.594538 3.594782 4.202905 4.677936 6 7 8 9 10 6 C 0.000000 7 H 2.134869 0.000000 8 H 3.214379 2.500133 0.000000 9 H 3.688303 4.194681 2.259593 0.000000 10 H 3.439340 5.020924 4.194865 2.500217 0.000000 11 H 2.185540 4.312993 4.759546 4.133669 2.497415 12 H 1.100053 2.497414 4.133764 4.759323 4.312992 13 H 3.679652 4.197557 2.888414 1.803554 2.511346 14 H 3.205638 2.511437 1.803551 2.888589 4.197378 15 C 4.079112 3.827960 4.369602 4.922819 5.105937 16 C 3.375898 3.791424 4.764734 5.074757 4.598815 17 C 3.653760 4.598704 5.074443 4.764798 3.791321 18 C 4.464404 5.105665 4.922283 4.369705 3.827921 19 H 3.264337 3.612132 5.129704 5.705269 5.186670 20 H 3.827630 5.186539 5.704930 5.129560 3.611800 21 O 4.658932 3.815583 4.469848 5.479568 6.072515 22 O 5.304718 6.072128 5.478851 4.469763 3.815408 23 O 4.677895 4.692373 4.505961 4.506382 4.692574 11 12 13 14 15 11 H 0.000000 12 H 2.462660 0.000000 13 H 4.128719 4.753431 0.000000 14 H 4.753211 4.128625 2.252901 0.000000 15 C 5.238185 4.673254 3.461278 2.618164 0.000000 16 C 4.197131 3.780736 3.726413 3.292926 1.496719 17 C 3.780603 4.197155 3.293209 3.725793 2.303861 18 C 4.673173 5.238126 2.618336 3.460472 2.273700 19 H 4.244369 3.349656 4.576821 3.837638 2.268236 20 H 3.349394 4.244375 3.837690 4.576156 3.379182 21 O 6.150078 5.184422 4.201093 2.762809 1.217122 22 O 5.184302 6.149955 2.762564 4.200163 3.403919 23 O 5.464433 5.464412 2.796012 2.795433 1.410049 16 17 18 19 20 16 C 0.000000 17 C 1.349171 0.000000 18 C 2.303862 1.496719 0.000000 19 H 1.090373 2.216251 3.379182 0.000000 20 H 2.216251 1.090373 2.268237 2.759366 0.000000 21 O 2.508577 3.505601 3.403918 2.929656 4.565814 22 O 3.505602 2.508578 1.217122 4.565815 2.929657 23 O 2.356313 2.356313 1.410048 3.383433 3.383433 21 22 23 21 O 0.000000 22 O 4.444418 0.000000 23 O 2.240255 2.240255 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1113982 0.7010108 0.5851111 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.8529251390 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.915056745313E-01 A.U. after 11 cycles Convg = 0.6312D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=3.79D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.20D-03 Max=4.81D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.72D-04 Max=8.27D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.47D-04 Max=1.59D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.67D-05 Max=2.28D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.98D-06 Max=4.65D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.17D-07 Max=8.53D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.17D-07 Max=1.06D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.26D-08 Max=9.10D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.43D-09 Max=1.14D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000749547 0.000002127 0.000399489 2 6 -0.000464662 -0.000001864 0.000227809 3 6 -0.000464626 0.000001657 0.000227806 4 6 -0.000749387 -0.000002480 0.000399341 5 6 -0.000925558 -0.000000361 0.000500643 6 6 -0.000925638 -0.000000096 0.000500721 7 1 -0.000065799 0.000000332 0.000035291 8 1 -0.000016320 0.000000299 0.000027365 9 1 -0.000016327 -0.000000295 0.000027368 10 1 -0.000065775 -0.000000362 0.000035267 11 1 -0.000091057 -0.000000596 0.000051385 12 1 -0.000091068 0.000000552 0.000051399 13 1 -0.000041424 -0.000001580 -0.000005100 14 1 -0.000041438 0.000001553 -0.000005110 15 6 0.000500876 0.000008250 -0.000263104 16 6 0.001570583 -0.000011909 -0.000956508 17 6 0.001570625 0.000012735 -0.000956543 18 6 0.000500942 -0.000008021 -0.000263143 19 1 0.000198803 0.000013041 -0.000101299 20 1 0.000198825 -0.000012938 -0.000101302 21 8 0.000178443 0.000022711 -0.000017938 22 8 0.000178569 -0.000022673 -0.000018010 23 8 -0.000189037 -0.000000082 0.000204171 ------------------------------------------------------------------- Cartesian Forces: Max 0.001570625 RMS 0.000414910 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26542 NET REACTION COORDINATE UP TO THIS POINT = 9.81927 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.919592 -1.409321 0.431979 2 6 0 -1.242520 -0.760929 1.579926 3 6 0 -1.243059 0.760874 1.579791 4 6 0 -1.920340 1.408584 0.431583 5 6 0 -2.495779 0.723438 -0.569332 6 6 0 -2.495427 -0.724761 -0.569109 7 1 0 -1.923965 -2.510799 0.451198 8 1 0 -1.726826 -1.129942 2.525922 9 1 0 -1.727851 1.129717 2.525607 10 1 0 -1.925256 2.510066 0.450468 11 1 0 -2.995615 1.230390 -1.407942 12 1 0 -2.995070 -1.232214 -1.407533 13 1 0 -0.176345 1.126687 1.605883 14 1 0 -0.175541 -1.125988 1.605834 15 6 0 1.572687 -1.136542 -0.354339 16 6 0 0.772443 -0.674535 -1.531811 17 6 0 0.772051 0.674598 -1.531847 18 6 0 1.572024 1.137132 -0.354397 19 1 0 0.295516 -1.379877 -2.212948 20 1 0 0.294711 1.379627 -2.213019 21 8 0 1.875432 -2.221786 0.106031 22 8 0 1.874133 2.222578 0.105919 23 8 0 2.045309 0.000451 0.332733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482099 0.000000 3 C 2.546550 1.521803 0.000000 4 C 2.817905 2.546550 1.482099 0.000000 5 C 2.425546 2.897121 2.487858 1.342530 0.000000 6 C 1.342530 2.487857 2.897121 2.425546 1.448199 7 H 1.101655 2.190990 3.527209 3.919434 3.439294 8 H 2.121275 1.125003 2.168958 3.296637 3.688753 9 H 3.296476 2.168964 1.125005 2.121262 3.214564 10 H 3.919435 3.527210 2.190990 1.101655 2.134837 11 H 3.392818 3.995754 3.495490 2.138183 1.100048 12 H 2.138182 3.495489 3.995753 3.392817 2.185508 13 H 3.293675 2.168063 1.127998 2.121312 3.205299 14 H 2.121303 1.128000 2.168069 3.293515 3.679025 15 C 3.590086 3.436256 3.907617 4.392787 4.478634 16 C 3.412248 3.708159 3.975515 3.930061 3.682658 17 C 3.929920 3.975218 3.708154 3.412149 3.406983 18 C 4.392516 3.907160 3.436182 3.589994 4.094431 19 H 3.450103 4.139389 4.618972 4.436111 3.862219 20 H 4.435920 4.618602 4.139203 3.449812 3.304410 21 O 3.894682 3.745410 4.559959 5.262457 5.313938 22 O 5.262067 4.559334 3.745098 3.894440 4.668995 23 O 4.209245 3.597917 3.598161 4.209392 4.685927 6 7 8 9 10 6 C 0.000000 7 H 2.134837 0.000000 8 H 3.214675 2.500022 0.000000 9 H 3.688568 4.194639 2.259660 0.000000 10 H 3.439293 5.020866 4.194823 2.500107 0.000000 11 H 2.185508 4.312927 4.759862 4.134026 2.497384 12 H 1.100048 2.497384 4.134122 4.759638 4.312926 13 H 3.679210 4.197473 2.888397 1.803627 2.511456 14 H 3.205188 2.511548 1.803625 2.888573 4.197293 15 C 4.094538 3.842401 4.379810 4.931893 5.116744 16 C 3.407094 3.817696 4.787373 5.096022 4.620465 17 C 3.682592 4.620360 5.095708 4.787439 3.817588 18 C 4.478494 5.116476 4.931357 4.379915 3.842359 19 H 3.304655 3.647294 5.158413 5.731142 5.211264 20 H 3.862092 5.211141 5.730804 5.158274 3.646959 21 O 4.669187 3.825975 4.474848 5.483664 6.079004 22 O 5.313710 6.078620 5.482947 4.474765 3.825797 23 O 4.685887 4.698462 4.507424 4.507846 4.698661 11 12 13 14 15 11 H 0.000000 12 H 2.462604 0.000000 13 H 4.128218 4.752925 0.000000 14 H 4.752703 4.128124 2.252675 0.000000 15 C 5.251841 4.688579 3.467533 2.626536 0.000000 16 C 4.224021 3.810591 3.740284 3.308671 1.496757 17 C 3.810455 4.224049 3.308955 3.739664 2.303860 18 C 4.688495 5.251785 2.626710 3.466729 2.273674 19 H 4.277041 3.390937 4.592275 3.856093 2.268217 20 H 3.390673 4.277052 3.856149 4.591611 3.379204 21 O 6.159281 5.195374 4.203763 2.767070 1.217108 22 O 5.195254 6.159160 2.766827 4.202833 3.403878 23 O 5.472990 5.472970 2.797332 2.796753 1.410033 16 17 18 19 20 16 C 0.000000 17 C 1.349134 0.000000 18 C 2.303860 1.496757 0.000000 19 H 1.090374 2.216271 3.379205 0.000000 20 H 2.216271 1.090374 2.268217 2.759505 0.000000 21 O 2.508604 3.505586 3.403878 2.929609 4.565835 22 O 3.505587 2.508605 1.217108 4.565836 2.929610 23 O 2.356336 2.356336 1.410032 3.383427 3.383427 21 22 23 21 O 0.000000 22 O 4.444364 0.000000 23 O 2.240222 2.240221 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1098476 0.6963466 0.5822933 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.3829014756 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.917785039717E-01 A.U. after 11 cycles Convg = 0.6829D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=3.81D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.18D-03 Max=4.86D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.67D-04 Max=8.34D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.48D-04 Max=1.60D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.68D-05 Max=2.29D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.95D-06 Max=4.75D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.10D-07 Max=8.55D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.16D-07 Max=1.05D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.25D-08 Max=9.13D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.42D-09 Max=1.13D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.86 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000700840 0.000002730 0.000371044 2 6 -0.000414883 -0.000002019 0.000198194 3 6 -0.000414873 0.000001835 0.000198209 4 6 -0.000700708 -0.000003060 0.000370909 5 6 -0.000896130 0.000000250 0.000484692 6 6 -0.000896208 -0.000000690 0.000484770 7 1 -0.000060792 0.000000309 0.000032441 8 1 -0.000012270 0.000000426 0.000024523 9 1 -0.000012282 -0.000000424 0.000024527 10 1 -0.000060770 -0.000000337 0.000032418 11 1 -0.000089204 -0.000000669 0.000050834 12 1 -0.000089216 0.000000626 0.000050848 13 1 -0.000037503 -0.000001483 -0.000007260 14 1 -0.000037514 0.000001461 -0.000007274 15 6 0.000468875 0.000008200 -0.000246450 16 6 0.001506183 -0.000011983 -0.000900165 17 6 0.001506227 0.000012777 -0.000900199 18 6 0.000468942 -0.000007983 -0.000246490 19 1 0.000191125 0.000013232 -0.000093895 20 1 0.000191147 -0.000013134 -0.000093898 21 8 0.000150121 0.000023102 -0.000011837 22 8 0.000150248 -0.000023080 -0.000011909 23 8 -0.000209675 -0.000000086 0.000195967 ------------------------------------------------------------------- Cartesian Forces: Max 0.001506227 RMS 0.000394361 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26542 NET REACTION COORDINATE UP TO THIS POINT = 10.08469 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.927722 -1.409310 0.436254 2 6 0 -1.247215 -0.760927 1.582143 3 6 0 -1.247754 0.760871 1.582009 4 6 0 -1.928469 1.408569 0.435856 5 6 0 -2.506332 0.723425 -0.563632 6 6 0 -2.505981 -0.724754 -0.563408 7 1 0 -1.932318 -2.510774 0.455629 8 1 0 -1.728530 -1.129967 2.529647 9 1 0 -1.729558 1.129743 2.529332 10 1 0 -1.933606 2.510037 0.454895 11 1 0 -3.008335 1.230362 -1.400951 12 1 0 -3.007790 -1.232193 -1.400539 13 1 0 -0.180916 1.126582 1.604671 14 1 0 -0.180113 -1.125886 1.604620 15 6 0 1.578213 -1.136529 -0.357063 16 6 0 0.789882 -0.674514 -1.542586 17 6 0 0.789491 0.674587 -1.542622 18 6 0 1.577551 1.137122 -0.357122 19 1 0 0.320367 -1.379933 -2.228778 20 1 0 0.319563 1.379696 -2.228850 21 8 0 1.876731 -2.221761 0.106053 22 8 0 1.875433 2.222553 0.105940 23 8 0 2.043646 0.000451 0.334891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482077 0.000000 3 C 2.546526 1.521798 0.000000 4 C 2.817879 2.546527 1.482077 0.000000 5 C 2.425514 2.897073 2.487809 1.342507 0.000000 6 C 1.342507 2.487809 2.897073 2.425514 1.448179 7 H 1.101644 2.190973 3.527183 3.919395 3.439248 8 H 2.121322 1.124997 2.168970 3.296681 3.688959 9 H 3.296519 2.168976 1.124999 2.121309 3.214794 10 H 3.919395 3.527184 2.190972 1.101644 2.134805 11 H 3.392774 3.995701 3.495442 2.138160 1.100043 12 H 2.138160 3.495442 3.995701 3.392773 2.185479 13 H 3.293521 2.167993 1.128008 2.121222 3.204938 14 H 2.121213 1.128010 2.167999 3.293360 3.678663 15 C 3.604905 3.447410 3.917425 4.404890 4.492839 16 C 3.441091 3.731108 3.996922 3.955111 3.711821 17 C 3.954974 3.996627 3.731103 3.440990 3.438496 18 C 4.404622 3.916968 3.447338 3.604812 4.109974 19 H 3.486712 4.166965 4.643721 4.464670 3.897057 20 H 4.464485 4.643353 4.166782 3.486422 3.345045 21 O 3.904225 3.751255 4.564751 5.269498 5.322954 22 O 5.269110 4.564127 3.750945 3.903983 4.679271 23 O 4.215384 3.600708 3.600952 4.215529 4.693861 6 7 8 9 10 6 C 0.000000 7 H 2.134805 0.000000 8 H 3.214906 2.499942 0.000000 9 H 3.688772 4.194606 2.259711 0.000000 10 H 3.439248 5.020811 4.194792 2.500027 0.000000 11 H 2.185479 4.312865 4.760111 4.134310 2.497353 12 H 1.100043 2.497353 4.134407 4.759886 4.312863 13 H 3.678850 4.197388 2.888374 1.803690 2.511543 14 H 3.204827 2.511636 1.803687 2.888552 4.197206 15 C 4.110082 3.856532 4.389498 4.940507 5.127337 16 C 3.438608 3.843837 4.809670 5.116976 4.642056 17 C 3.711758 4.641957 5.116661 4.809738 3.843724 18 C 4.492701 5.127073 4.939970 4.389605 3.856486 19 H 3.345289 3.682313 5.186817 5.756759 5.235873 20 H 3.896935 5.235757 5.756422 5.186682 3.681974 21 O 4.679463 3.835959 4.479256 5.487275 6.085250 22 O 5.322728 6.084868 5.486556 4.479176 3.835778 23 O 4.693822 4.704159 4.508227 4.508651 4.704355 11 12 13 14 15 11 H 0.000000 12 H 2.462555 0.000000 13 H 4.127811 4.752507 0.000000 14 H 4.752284 4.127716 2.252469 0.000000 15 C 5.265766 4.704191 3.473414 2.634392 0.000000 16 C 4.251478 3.841029 3.753881 3.324084 1.496792 17 C 3.840890 4.251510 3.324371 3.753261 2.303860 18 C 4.704106 5.265712 2.634568 3.472610 2.273651 19 H 4.310359 3.432847 4.607519 3.874269 2.268201 20 H 3.432582 4.310376 3.874329 4.606855 3.379226 21 O 6.168637 5.206498 4.206088 2.770786 1.217095 22 O 5.206376 6.168518 2.770545 4.205158 3.403842 23 O 5.481636 5.481618 2.798069 2.797490 1.410018 16 17 18 19 20 16 C 0.000000 17 C 1.349101 0.000000 18 C 2.303860 1.496792 0.000000 19 H 1.090376 2.216289 3.379227 0.000000 20 H 2.216289 1.090376 2.268202 2.759629 0.000000 21 O 2.508630 3.505574 3.403841 2.929570 4.565856 22 O 3.505575 2.508630 1.217095 4.565856 2.929570 23 O 2.356357 2.356357 1.410017 3.383423 3.383422 21 22 23 21 O 0.000000 22 O 4.444314 0.000000 23 O 2.240190 2.240190 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1083705 0.6917815 0.5795092 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.9238350140 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.920376612206E-01 A.U. after 11 cycles Convg = 0.7353D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=3.82D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.16D-03 Max=4.90D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.62D-04 Max=8.41D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.49D-04 Max=1.60D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.68D-05 Max=2.40D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.92D-06 Max=5.01D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.04D-07 Max=8.93D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.16D-07 Max=1.04D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.24D-08 Max=9.16D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.41D-09 Max=1.12D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000654815 0.000003325 0.000344487 2 6 -0.000369075 -0.000002195 0.000171105 3 6 -0.000369084 0.000002030 0.000171130 4 6 -0.000654700 -0.000003634 0.000344362 5 6 -0.000863716 0.000000847 0.000467628 6 6 -0.000863785 -0.000001269 0.000467701 7 1 -0.000056224 0.000000308 0.000029861 8 1 -0.000008546 0.000000541 0.000021847 9 1 -0.000008563 -0.000000538 0.000021852 10 1 -0.000056208 -0.000000333 0.000029842 11 1 -0.000086855 -0.000000751 0.000050057 12 1 -0.000086865 0.000000709 0.000050071 13 1 -0.000033947 -0.000001416 -0.000009210 14 1 -0.000033957 0.000001397 -0.000009228 15 6 0.000438017 0.000008113 -0.000230616 16 6 0.001441056 -0.000012021 -0.000844482 17 6 0.001441098 0.000012783 -0.000844518 18 6 0.000438083 -0.000007910 -0.000230661 19 1 0.000183341 0.000013378 -0.000086637 20 1 0.000183364 -0.000013282 -0.000086638 21 8 0.000123777 0.000023540 -0.000006843 22 8 0.000123907 -0.000023527 -0.000006912 23 8 -0.000226301 -0.000000094 0.000185802 ------------------------------------------------------------------- Cartesian Forces: Max 0.001441098 RMS 0.000374120 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26540 NET REACTION COORDINATE UP TO THIS POINT = 10.35009 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.935728 -1.409299 0.440442 2 6 0 -1.251609 -0.760926 1.584157 3 6 0 -1.252149 0.760867 1.584023 4 6 0 -1.936473 1.408555 0.440043 5 6 0 -2.517043 0.723414 -0.557849 6 6 0 -2.516693 -0.724747 -0.557624 7 1 0 -1.940469 -2.510750 0.459933 8 1 0 -1.729804 -1.129987 2.533226 9 1 0 -1.730834 1.129763 2.532911 10 1 0 -1.941755 2.510009 0.459197 11 1 0 -3.021392 1.230337 -1.393759 12 1 0 -3.020850 -1.232174 -1.393345 13 1 0 -0.185200 1.126486 1.603129 14 1 0 -0.184398 -1.125792 1.603075 15 6 0 1.583657 -1.136517 -0.359740 16 6 0 0.807444 -0.674495 -1.553269 17 6 0 0.807053 0.674577 -1.553306 18 6 0 1.582996 1.137113 -0.359799 19 1 0 0.345406 -1.379982 -2.244453 20 1 0 0.344604 1.379759 -2.244526 21 8 0 1.877863 -2.221737 0.106124 22 8 0 1.876566 2.222529 0.106011 23 8 0 2.041757 0.000450 0.337083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482056 0.000000 3 C 2.546504 1.521793 0.000000 4 C 2.817854 2.546504 1.482056 0.000000 5 C 2.425484 2.897029 2.487765 1.342486 0.000000 6 C 1.342486 2.487765 2.897029 2.425484 1.448161 7 H 1.101633 2.190956 3.527158 3.919357 3.439205 8 H 2.121359 1.124993 2.168979 3.296714 3.689117 9 H 3.296550 2.168985 1.124994 2.121347 3.214972 10 H 3.919357 3.527159 2.190956 1.101633 2.134774 11 H 3.392733 3.995653 3.495398 2.138139 1.100039 12 H 2.138139 3.495398 3.995653 3.392732 2.185451 13 H 3.293387 2.167928 1.128017 2.121153 3.204650 14 H 2.121144 1.128019 2.167935 3.293225 3.678368 15 C 3.619499 3.458112 3.926841 4.416827 4.507142 16 C 3.469844 3.753746 4.018058 3.980134 3.741286 17 C 3.980002 4.017764 3.753743 3.469740 3.470293 18 C 4.416562 3.926385 3.458042 3.619405 4.125614 19 H 3.523222 4.194275 4.668260 4.493265 3.932241 20 H 4.493085 4.667895 4.194095 3.522933 3.385955 21 O 3.913477 3.756613 4.569145 5.276332 5.331976 22 O 5.275946 4.568522 3.756305 3.913234 4.689548 23 O 4.221192 3.602935 3.603180 4.221336 4.701727 6 7 8 9 10 6 C 0.000000 7 H 2.134774 0.000000 8 H 3.215085 2.499886 0.000000 9 H 3.688928 4.194582 2.259750 0.000000 10 H 3.439204 5.020759 4.194769 2.499972 0.000000 11 H 2.185452 4.312806 4.760309 4.134537 2.497323 12 H 1.100039 2.497322 4.134635 4.760081 4.312805 13 H 3.678556 4.197303 2.888348 1.803744 2.511613 14 H 3.204537 2.511706 1.803741 2.888527 4.197120 15 C 4.125722 3.870380 4.398673 4.948667 5.137737 16 C 3.470406 3.869863 4.831619 5.137613 4.663601 17 C 3.741227 4.663508 5.137299 4.831691 3.869745 18 C 4.507007 5.137477 4.948129 4.398784 3.870332 19 H 3.386198 3.717199 5.214903 5.782111 5.260500 20 H 3.932124 5.260391 5.781774 5.214772 3.716857 21 O 4.689740 3.845565 4.483080 5.490405 6.091269 22 O 5.331751 6.090890 5.489685 4.483003 3.845381 23 O 4.701689 4.709494 4.508393 4.508819 4.709688 11 12 13 14 15 11 H 0.000000 12 H 2.462511 0.000000 13 H 4.127482 4.752162 0.000000 14 H 4.751936 4.127385 2.252279 0.000000 15 C 5.279931 4.720061 3.478921 2.641737 0.000000 16 C 4.279464 3.872004 3.767190 3.339150 1.496824 17 C 3.871862 4.279500 3.339441 3.766569 2.303861 18 C 4.719974 5.279880 2.641915 3.478117 2.273630 19 H 4.344281 3.475329 4.622533 3.892143 2.268190 20 H 3.475063 4.344304 3.892209 4.621868 3.379248 21 O 6.178120 5.217761 4.208070 2.773964 1.217082 22 O 5.217638 6.178003 2.773725 4.207140 3.403808 23 O 5.490348 5.490330 2.798243 2.797663 1.410004 16 17 18 19 20 16 C 0.000000 17 C 1.349072 0.000000 18 C 2.303861 1.496825 0.000000 19 H 1.090379 2.216306 3.379248 0.000000 20 H 2.216306 1.090379 2.268190 2.759741 0.000000 21 O 2.508653 3.505563 3.403808 2.929537 4.565875 22 O 3.505564 2.508654 1.217082 4.565875 2.929538 23 O 2.356377 2.356377 1.410004 3.383420 3.383420 21 22 23 21 O 0.000000 22 O 4.444266 0.000000 23 O 2.240161 2.240160 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1069667 0.6873139 0.5767591 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.4756584546 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.922833188089E-01 A.U. after 11 cycles Convg = 0.6721D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.84D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.15D-03 Max=4.94D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.56D-04 Max=8.48D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.49D-04 Max=1.61D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.69D-05 Max=2.45D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.88D-06 Max=5.11D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.97D-07 Max=9.08D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.15D-07 Max=1.03D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.24D-08 Max=9.18D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.40D-09 Max=1.11D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000611078 0.000003917 0.000319540 2 6 -0.000326930 -0.000002391 0.000146321 3 6 -0.000326960 0.000002244 0.000146357 4 6 -0.000610981 -0.000004206 0.000319424 5 6 -0.000828957 0.000001435 0.000449696 6 6 -0.000829017 -0.000001840 0.000449767 7 1 -0.000052027 0.000000319 0.000027514 8 1 -0.000005147 0.000000643 0.000019314 9 1 -0.000005168 -0.000000641 0.000019320 10 1 -0.000052010 -0.000000343 0.000027495 11 1 -0.000084096 -0.000000840 0.000049093 12 1 -0.000084106 0.000000800 0.000049107 13 1 -0.000030729 -0.000001377 -0.000010938 14 1 -0.000030737 0.000001363 -0.000010959 15 6 0.000408242 0.000007992 -0.000215517 16 6 0.001375371 -0.000012034 -0.000789629 17 6 0.001375415 0.000012762 -0.000789659 18 6 0.000408311 -0.000007808 -0.000215550 19 1 0.000175496 0.000013488 -0.000079540 20 1 0.000175519 -0.000013397 -0.000079541 21 8 0.000099374 0.000024005 -0.000002831 22 8 0.000099505 -0.000023999 -0.000002903 23 8 -0.000239288 -0.000000092 0.000174119 ------------------------------------------------------------------- Cartesian Forces: Max 0.001375415 RMS 0.000354181 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26542 NET REACTION COORDINATE UP TO THIS POINT = 10.61552 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.943619 -1.409288 0.444551 2 6 0 -1.255711 -0.760924 1.585971 3 6 0 -1.256252 0.760864 1.585838 4 6 0 -1.944363 1.408540 0.444151 5 6 0 -2.527896 0.723402 -0.551987 6 6 0 -2.527546 -0.724741 -0.551762 7 1 0 -1.948443 -2.510727 0.464127 8 1 0 -1.730650 -1.130001 2.536665 9 1 0 -1.731683 1.129777 2.536350 10 1 0 -1.949727 2.509982 0.463388 11 1 0 -3.034761 1.230315 -1.386374 12 1 0 -3.034220 -1.232158 -1.385959 13 1 0 -0.189206 1.126397 1.601253 14 1 0 -0.188403 -1.125705 1.601195 15 6 0 1.589022 -1.136507 -0.362371 16 6 0 0.825124 -0.674478 -1.563855 17 6 0 0.824734 0.674569 -1.563892 18 6 0 1.588361 1.137105 -0.362431 19 1 0 0.370630 -1.380025 -2.259967 20 1 0 0.369830 1.379815 -2.260041 21 8 0 1.878825 -2.221715 0.106241 22 8 0 1.877530 2.222507 0.106127 23 8 0 2.039652 0.000449 0.339298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482036 0.000000 3 C 2.546482 1.521789 0.000000 4 C 2.817829 2.546482 1.482036 0.000000 5 C 2.425456 2.896989 2.487726 1.342466 0.000000 6 C 1.342466 2.487725 2.896989 2.425456 1.448144 7 H 1.101623 2.190941 3.527134 3.919320 3.439163 8 H 2.121390 1.124990 2.168985 3.296738 3.689237 9 H 3.296573 2.168991 1.124991 2.121377 3.215108 10 H 3.919321 3.527135 2.190940 1.101623 2.134744 11 H 3.392696 3.995609 3.495358 2.138119 1.100034 12 H 2.138119 3.495357 3.995608 3.392695 2.185426 13 H 3.293269 2.167867 1.128024 2.121100 3.204421 14 H 2.121091 1.128026 2.167874 3.293106 3.678127 15 C 3.633880 3.468373 3.935876 4.428606 4.521529 16 C 3.498511 3.776077 4.038923 4.005135 3.771032 17 C 4.005007 4.038630 3.776076 3.498406 3.502351 18 C 4.428343 3.935421 3.468304 3.633784 4.141334 19 H 3.559638 4.221317 4.692586 4.521896 3.967752 20 H 4.521721 4.692224 4.221141 3.559349 3.427118 21 O 3.922445 3.761494 4.573150 5.282964 5.340990 22 O 5.282579 4.572527 3.761187 3.922201 4.699808 23 O 4.226687 3.604622 3.604868 4.226829 4.709516 6 7 8 9 10 6 C 0.000000 7 H 2.134744 0.000000 8 H 3.215222 2.499850 0.000000 9 H 3.689047 4.194564 2.259779 0.000000 10 H 3.439163 5.020710 4.194753 2.499936 0.000000 11 H 2.185427 4.312752 4.760465 4.134717 2.497292 12 H 1.100034 2.497292 4.134816 4.760236 4.312751 13 H 3.678317 4.197218 2.888318 1.803789 2.511669 14 H 3.204307 2.511763 1.803787 2.888499 4.197033 15 C 4.141443 3.883972 4.407343 4.956381 5.147961 16 C 3.502464 3.895792 4.853220 5.157934 4.685114 17 C 3.770976 4.685027 5.157618 4.853294 3.895669 18 C 4.521395 5.147705 4.955841 4.407457 3.883920 19 H 3.427359 3.751969 5.242668 5.807192 5.285156 20 H 3.967640 5.285054 5.806856 5.242542 3.751624 21 O 4.700001 3.854815 4.486325 5.493060 6.097075 22 O 5.340766 6.096699 5.492339 4.486253 3.854629 23 O 4.709478 4.714497 4.507939 4.508368 4.714689 11 12 13 14 15 11 H 0.000000 12 H 2.462472 0.000000 13 H 4.127215 4.751875 0.000000 14 H 4.751647 4.127117 2.252102 0.000000 15 C 5.294317 4.736163 3.484056 2.648575 0.000000 16 C 4.307951 3.903484 3.780201 3.353861 1.496854 17 C 3.903340 4.307992 3.354156 3.779578 2.303862 18 C 4.736075 5.294268 2.648757 3.483250 2.273613 19 H 4.378781 3.518346 4.637303 3.909702 2.268181 20 H 3.518080 4.378810 3.909774 4.636636 3.379268 21 O 6.187709 5.229139 4.209711 2.776610 1.217070 22 O 5.229015 6.187593 2.776374 4.208780 3.403778 23 O 5.499107 5.499091 2.797873 2.797290 1.409992 16 17 18 19 20 16 C 0.000000 17 C 1.349046 0.000000 18 C 2.303863 1.496855 0.000000 19 H 1.090382 2.216322 3.379268 0.000000 20 H 2.216322 1.090382 2.268182 2.759840 0.000000 21 O 2.508675 3.505554 3.403777 2.929511 4.565892 22 O 3.505555 2.508676 1.217071 4.565893 2.929511 23 O 2.356395 2.356394 1.409991 3.383418 3.383418 21 22 23 21 O 0.000000 22 O 4.444222 0.000000 23 O 2.240133 2.240133 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1056360 0.6829414 0.5740424 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.0382144772 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.925157200657E-01 A.U. after 11 cycles Convg = 0.6595D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.51D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.86D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.13D-03 Max=4.98D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.52D-04 Max=8.54D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.50D-04 Max=1.61D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.70D-05 Max=2.48D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.84D-06 Max=5.16D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.90D-07 Max=9.16D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.15D-07 Max=1.02D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.23D-08 Max=9.30D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.39D-09 Max=1.11D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000569380 0.000004509 0.000296011 2 6 -0.000288162 -0.000002605 0.000123648 3 6 -0.000288207 0.000002476 0.000123692 4 6 -0.000569296 -0.000004779 0.000295903 5 6 -0.000792473 0.000002005 0.000431153 6 6 -0.000792530 -0.000002394 0.000431222 7 1 -0.000048125 0.000000339 0.000025350 8 1 -0.000002063 0.000000743 0.000016904 9 1 -0.000002087 -0.000000742 0.000016912 10 1 -0.000048110 -0.000000362 0.000025331 11 1 -0.000081010 -0.000000934 0.000047981 12 1 -0.000081020 0.000000896 0.000047995 13 1 -0.000027827 -0.000001357 -0.000012446 14 1 -0.000027834 0.000001345 -0.000012468 15 6 0.000379516 0.000007846 -0.000201091 16 6 0.001309435 -0.000012043 -0.000735793 17 6 0.001309485 0.000012737 -0.000735827 18 6 0.000379580 -0.000007670 -0.000201127 19 1 0.000167646 0.000013584 -0.000072611 20 1 0.000167666 -0.000013497 -0.000072611 21 8 0.000076848 0.000024506 0.000000310 22 8 0.000076984 -0.000024512 0.000000245 23 8 -0.000249037 -0.000000091 0.000161316 ------------------------------------------------------------------- Cartesian Forces: Max 0.001309485 RMS 0.000334580 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26542 NET REACTION COORDINATE UP TO THIS POINT = 10.88094 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.951398 -1.409278 0.448586 2 6 0 -1.259528 -0.760923 1.587590 3 6 0 -1.260069 0.760861 1.587457 4 6 0 -1.952141 1.408526 0.448184 5 6 0 -2.538873 0.723391 -0.546051 6 6 0 -2.538524 -0.724736 -0.545824 7 1 0 -1.956256 -2.510706 0.468220 8 1 0 -1.731069 -1.130012 2.539965 9 1 0 -1.732107 1.129788 2.539651 10 1 0 -1.957537 2.509957 0.467478 11 1 0 -3.048415 1.230294 -1.378806 12 1 0 -3.047876 -1.232144 -1.378389 13 1 0 -0.192939 1.126313 1.599040 14 1 0 -0.192137 -1.125622 1.598979 15 6 0 1.594305 -1.136498 -0.364958 16 6 0 0.842917 -0.674462 -1.574336 17 6 0 0.842528 0.674562 -1.574373 18 6 0 1.593645 1.137099 -0.365018 19 1 0 0.396035 -1.380062 -2.275310 20 1 0 0.395236 1.379866 -2.275385 21 8 0 1.879618 -2.221695 0.106400 22 8 0 1.878323 2.222486 0.106285 23 8 0 2.037338 0.000448 0.341526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482018 0.000000 3 C 2.546462 1.521784 0.000000 4 C 2.817804 2.546462 1.482018 0.000000 5 C 2.425429 2.896952 2.487689 1.342448 0.000000 6 C 1.342448 2.487689 2.896953 2.425429 1.448127 7 H 1.101613 2.190926 3.527111 3.919285 3.439123 8 H 2.121414 1.124987 2.168989 3.296756 3.689328 9 H 3.296588 2.168995 1.124989 2.121401 3.215211 10 H 3.919286 3.527113 2.190925 1.101613 2.134716 11 H 3.392661 3.995568 3.495321 2.138101 1.100030 12 H 2.138101 3.495320 3.995568 3.392660 2.185403 13 H 3.293166 2.167810 1.128032 2.121062 3.204242 14 H 2.121053 1.128034 2.167817 3.293001 3.677930 15 C 3.648051 3.478198 3.944533 4.440228 4.535983 16 C 3.527090 3.798095 4.059512 4.030109 3.801035 17 C 4.029985 4.059219 3.798095 3.526984 3.534643 18 C 4.439969 3.944079 3.478131 3.647954 4.157118 19 H 3.595957 4.248083 4.716694 4.550557 4.003565 20 H 4.550389 4.716332 4.247911 3.595668 3.468508 21 O 3.931132 3.765902 4.576768 5.289395 5.349979 22 O 5.289012 4.576145 3.765597 3.930888 4.710037 23 O 4.231880 3.605785 3.606032 4.232021 4.717218 6 7 8 9 10 6 C 0.000000 7 H 2.134715 0.000000 8 H 3.215327 2.499830 0.000000 9 H 3.689136 4.194551 2.259800 0.000000 10 H 3.439123 5.020663 4.194743 2.499917 0.000000 11 H 2.185404 4.312701 4.760589 4.134861 2.497262 12 H 1.100030 2.497262 4.134961 4.760357 4.312700 13 H 3.678123 4.197135 2.888284 1.803828 2.511715 14 H 3.204126 2.511809 1.803826 2.888468 4.196948 15 C 4.157227 3.897321 4.415510 4.963649 5.158019 16 C 3.534757 3.921631 4.874464 5.177929 4.706598 17 C 3.800981 4.706517 5.177612 4.874542 3.921504 18 C 4.535851 5.157767 4.963108 4.415629 3.897266 19 H 3.468747 3.786631 5.270101 5.831996 5.309843 20 H 4.003458 5.309748 5.831660 5.269980 3.786283 21 O 4.710229 3.863724 4.488994 5.495243 6.102677 22 O 5.349757 6.102303 5.494521 4.488927 3.863537 23 O 4.717181 4.719188 4.506880 4.507313 4.719377 11 12 13 14 15 11 H 0.000000 12 H 2.462438 0.000000 13 H 4.126999 4.751638 0.000000 14 H 4.751407 4.126901 2.251935 0.000000 15 C 5.308902 4.752476 3.488816 2.654908 0.000000 16 C 4.336910 3.935438 3.792901 3.368205 1.496882 17 C 3.935292 4.336955 3.368504 3.792275 2.303865 18 C 4.752386 5.308856 2.655094 3.488009 2.273597 19 H 4.413832 3.561863 4.651816 3.926932 2.268175 20 H 3.561595 4.413867 3.927010 4.651147 3.379287 21 O 6.197384 5.240611 4.211012 2.778729 1.217059 22 O 5.240486 6.197271 2.778496 4.210079 3.403750 23 O 5.507899 5.507884 2.796971 2.796387 1.409980 16 17 18 19 20 16 C 0.000000 17 C 1.349024 0.000000 18 C 2.303865 1.496882 0.000000 19 H 1.090386 2.216337 3.379288 0.000000 20 H 2.216337 1.090386 2.268176 2.759928 0.000000 21 O 2.508695 3.505546 3.403749 2.929489 4.565909 22 O 3.505547 2.508695 1.217059 4.565909 2.929489 23 O 2.356410 2.356410 1.409980 3.383418 3.383417 21 22 23 21 O 0.000000 22 O 4.444181 0.000000 23 O 2.240107 2.240107 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1043787 0.6786630 0.5713594 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.6114848404 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.927350866103E-01 A.U. after 11 cycles Convg = 0.6843D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.58D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.87D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.12D-03 Max=5.02D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.47D-04 Max=8.61D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.51D-04 Max=1.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.70D-05 Max=2.49D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.81D-06 Max=5.19D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.83D-07 Max=9.22D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.14D-07 Max=1.01D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.23D-08 Max=9.44D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.38D-09 Max=1.11D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000529591 0.000005104 0.000273782 2 6 -0.000252519 -0.000002839 0.000102909 3 6 -0.000252573 0.000002722 0.000102959 4 6 -0.000529521 -0.000005356 0.000273680 5 6 -0.000754821 0.000002560 0.000412231 6 6 -0.000754879 -0.000002931 0.000412303 7 1 -0.000044491 0.000000367 0.000023350 8 1 0.000000718 0.000000838 0.000014603 9 1 0.000000692 -0.000000836 0.000014614 10 1 -0.000044479 -0.000000388 0.000023332 11 1 -0.000077686 -0.000001034 0.000046763 12 1 -0.000077696 0.000000998 0.000046778 13 1 -0.000025212 -0.000001357 -0.000013735 14 1 -0.000025219 0.000001349 -0.000013760 15 6 0.000351844 0.000007672 -0.000187326 16 6 0.001243643 -0.000012048 -0.000683265 17 6 0.001243679 0.000012712 -0.000683289 18 6 0.000351912 -0.000007511 -0.000187356 19 1 0.000159838 0.000013669 -0.000065880 20 1 0.000159858 -0.000013586 -0.000065880 21 8 0.000056149 0.000025033 0.000002727 22 8 0.000056283 -0.000025044 0.000002658 23 8 -0.000255928 -0.000000094 0.000147800 ------------------------------------------------------------------- Cartesian Forces: Max 0.001243679 RMS 0.000315381 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26543 NET REACTION COORDINATE UP TO THIS POINT = 11.14637 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.959071 -1.409268 0.452550 2 6 0 -1.263064 -0.760922 1.589013 3 6 0 -1.263606 0.760858 1.588881 4 6 0 -1.959812 1.408513 0.452146 5 6 0 -2.549962 0.723381 -0.540043 6 6 0 -2.549614 -0.724731 -0.539816 7 1 0 -1.963919 -2.510685 0.472221 8 1 0 -1.731062 -1.130020 2.543128 9 1 0 -1.732104 1.129795 2.542815 10 1 0 -1.965198 2.509934 0.471476 11 1 0 -3.062335 1.230275 -1.371060 12 1 0 -3.061798 -1.232132 -1.370639 13 1 0 -0.196406 1.126233 1.596487 14 1 0 -0.195603 -1.125544 1.596421 15 6 0 1.599505 -1.136490 -0.367499 16 6 0 0.860818 -0.674447 -1.584705 17 6 0 0.860430 0.674557 -1.584742 18 6 0 1.598847 1.137093 -0.367560 19 1 0 0.421617 -1.380095 -2.290475 20 1 0 0.420820 1.379913 -2.290551 21 8 0 1.880237 -2.221676 0.106599 22 8 0 1.878944 2.222467 0.106483 23 8 0 2.034822 0.000447 0.343758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482001 0.000000 3 C 2.546442 1.521780 0.000000 4 C 2.817781 2.546442 1.482001 0.000000 5 C 2.425404 2.896919 2.487656 1.342431 0.000000 6 C 1.342431 2.487656 2.896919 2.425404 1.448112 7 H 1.101604 2.190912 3.527090 3.919252 3.439086 8 H 2.121434 1.124986 2.168991 3.296768 3.689395 9 H 3.296599 2.168997 1.124987 2.121421 3.215288 10 H 3.919252 3.527091 2.190911 1.101604 2.134688 11 H 3.392629 3.995531 3.495286 2.138084 1.100025 12 H 2.138084 3.495286 3.995531 3.392628 2.185382 13 H 3.293075 2.167756 1.128039 2.121037 3.204103 14 H 2.121027 1.128041 2.167763 3.292907 3.677772 15 C 3.662015 3.487591 3.952816 4.451696 4.550491 16 C 3.555579 3.819795 4.079819 4.055051 3.831274 17 C 4.054931 4.079527 3.819798 3.555470 3.567148 18 C 4.451439 3.952363 3.487527 3.661918 4.172951 19 H 3.632177 4.274570 4.740576 4.579248 4.039666 20 H 4.579084 4.740216 4.274402 3.631889 3.510107 21 O 3.939539 3.769840 4.580001 5.295625 5.358933 22 O 5.295245 4.579379 3.769538 3.939296 4.720218 23 O 4.236780 3.606437 3.606685 4.236921 4.724826 6 7 8 9 10 6 C 0.000000 7 H 2.134687 0.000000 8 H 3.215405 2.499823 0.000000 9 H 3.689200 4.194543 2.259815 0.000000 10 H 3.439085 5.020619 4.194737 2.499911 0.000000 11 H 2.185383 4.312654 4.760687 4.134975 2.497233 12 H 1.100025 2.497233 4.135077 4.760452 4.312653 13 H 3.677967 4.197053 2.888248 1.803862 2.511753 14 H 3.203986 2.511849 1.803859 2.888434 4.196863 15 C 4.173060 3.910440 4.423175 4.970473 5.167920 16 C 3.567263 3.947386 4.895344 5.197591 4.728058 17 C 3.831223 4.727982 5.197272 4.895426 3.947254 18 C 4.550361 5.167671 4.969930 4.423299 3.910382 19 H 3.510345 3.821192 5.297196 5.856514 5.334565 20 H 4.039564 5.334477 5.856177 5.297081 3.820841 21 O 4.720410 3.872305 4.491088 5.496955 6.108079 22 O 5.358713 6.107708 5.496231 4.491025 3.872116 23 O 4.724789 4.723581 4.505226 4.505664 4.723769 11 12 13 14 15 11 H 0.000000 12 H 2.462407 0.000000 13 H 4.126827 4.751441 0.000000 14 H 4.751207 4.126727 2.251777 0.000000 15 C 5.323670 4.768982 3.493202 2.660737 0.000000 16 C 4.366319 3.967840 3.805279 3.382170 1.496907 17 C 3.967690 4.366368 3.382474 3.804651 2.303867 18 C 4.768890 5.323627 2.660927 3.492392 2.273584 19 H 4.449413 3.605852 4.666059 3.943820 2.268171 20 H 3.605582 4.449454 3.943905 4.665387 3.379306 21 O 6.207129 5.252155 4.211972 2.780322 1.217049 22 O 5.252029 6.207018 2.780093 4.211038 3.403725 23 O 5.516709 5.516697 2.795550 2.794962 1.409970 16 17 18 19 20 16 C 0.000000 17 C 1.349004 0.000000 18 C 2.303868 1.496908 0.000000 19 H 1.090390 2.216351 3.379306 0.000000 20 H 2.216351 1.090390 2.268172 2.760008 0.000000 21 O 2.508713 3.505539 3.403724 2.929470 4.565924 22 O 3.505540 2.508713 1.217049 4.565925 2.929471 23 O 2.356424 2.356424 1.409969 3.383418 3.383417 21 22 23 21 O 0.000000 22 O 4.444143 0.000000 23 O 2.240083 2.240083 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1031952 0.6744777 0.5687104 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.1954558335 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.929417104795E-01 A.U. after 11 cycles Convg = 0.6616D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.64D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.89D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.10D-03 Max=5.07D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.42D-04 Max=8.68D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.51D-04 Max=1.63D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.71D-05 Max=2.49D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.77D-06 Max=5.19D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.77D-07 Max=9.25D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.14D-07 Max=1.00D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.22D-08 Max=9.54D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.37D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000491623 0.000005708 0.000252755 2 6 -0.000219793 -0.000003083 0.000083963 3 6 -0.000219857 0.000002980 0.000084019 4 6 -0.000491559 -0.000005944 0.000252655 5 6 -0.000716594 0.000003100 0.000393201 6 6 -0.000716646 -0.000003454 0.000393271 7 1 -0.000041075 0.000000400 0.000021484 8 1 0.000003216 0.000000931 0.000012406 9 1 0.000003188 -0.000000930 0.000012418 10 1 -0.000041063 -0.000000419 0.000021467 11 1 -0.000074179 -0.000001141 0.000045469 12 1 -0.000074188 0.000001106 0.000045484 13 1 -0.000022871 -0.000001368 -0.000014824 14 1 -0.000022878 0.000001361 -0.000014849 15 6 0.000325272 0.000007473 -0.000174189 16 6 0.001178421 -0.000012060 -0.000632300 17 6 0.001178455 0.000012691 -0.000632324 18 6 0.000325331 -0.000007323 -0.000174224 19 1 0.000152130 0.000013754 -0.000059367 20 1 0.000152148 -0.000013675 -0.000059366 21 8 0.000037190 0.000025586 0.000004507 22 8 0.000037329 -0.000025604 0.000004448 23 8 -0.000260355 -0.000000093 0.000133896 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178455 RMS 0.000296670 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26543 NET REACTION COORDINATE UP TO THIS POINT = 11.41179 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.966636 -1.409258 0.456445 2 6 0 -1.266320 -0.760920 1.590240 3 6 0 -1.266863 0.760855 1.590110 4 6 0 -1.967377 1.408499 0.456040 5 6 0 -2.561152 0.723371 -0.533966 6 6 0 -2.560805 -0.724727 -0.533737 7 1 0 -1.971442 -2.510666 0.476137 8 1 0 -1.730628 -1.130025 2.546154 9 1 0 -1.731676 1.129800 2.545841 10 1 0 -1.972718 2.509911 0.475388 11 1 0 -3.076505 1.230257 -1.363137 12 1 0 -3.075969 -1.232121 -1.362714 13 1 0 -0.199610 1.126157 1.593590 14 1 0 -0.198807 -1.125469 1.593519 15 6 0 1.604621 -1.136483 -0.369996 16 6 0 0.878823 -0.674433 -1.594956 17 6 0 0.878435 0.674553 -1.594994 18 6 0 1.603964 1.137089 -0.370057 19 1 0 0.447376 -1.380124 -2.305458 20 1 0 0.446580 1.379955 -2.305534 21 8 0 1.880680 -2.221658 0.106836 22 8 0 1.879388 2.222450 0.106720 23 8 0 2.032108 0.000446 0.345988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481984 0.000000 3 C 2.546423 1.521775 0.000000 4 C 2.817758 2.546423 1.481984 0.000000 5 C 2.425381 2.896888 2.487627 1.342416 0.000000 6 C 1.342416 2.487626 2.896889 2.425380 1.448098 7 H 1.101594 2.190898 3.527070 3.919220 3.439050 8 H 2.121451 1.124985 2.168992 3.296776 3.689442 9 H 3.296605 2.168998 1.124986 2.121438 3.215342 10 H 3.919220 3.527071 2.190898 1.101595 2.134661 11 H 3.392599 3.995497 3.495255 2.138069 1.100021 12 H 2.138069 3.495254 3.995496 3.392598 2.185363 13 H 3.292995 2.167705 1.128046 2.121023 3.203999 14 H 2.121013 1.128048 2.167712 3.292825 3.677645 15 C 3.675771 3.496553 3.960724 4.463008 4.565042 16 C 3.583971 3.841171 4.099837 4.079957 3.861733 17 C 4.079841 4.099546 3.841176 3.583861 3.599850 18 C 4.462754 3.960270 3.496491 3.675673 4.188820 19 H 3.668298 4.300771 4.764226 4.607963 4.076041 20 H 4.607804 4.763868 4.300606 3.668010 3.551903 21 O 3.947665 3.773308 4.582850 5.301654 5.367839 22 O 5.301275 4.582228 3.773009 3.947422 4.730340 23 O 4.241394 3.606587 3.606836 4.241533 4.732333 6 7 8 9 10 6 C 0.000000 7 H 2.134660 0.000000 8 H 3.215461 2.499827 0.000000 9 H 3.689245 4.194540 2.259826 0.000000 10 H 3.439050 5.020578 4.194736 2.499916 0.000000 11 H 2.185363 4.312610 4.760764 4.135065 2.497205 12 H 1.100021 2.497205 4.135168 4.760526 4.312608 13 H 3.677844 4.196972 2.888209 1.803890 2.511785 14 H 3.203880 2.511882 1.803888 2.888398 4.196780 15 C 4.188930 3.923334 4.430334 4.976849 5.177666 16 C 3.599966 3.973057 4.915851 5.216911 4.749491 17 C 3.861686 4.749421 5.216590 4.915937 3.972920 18 C 4.564915 5.177421 4.976303 4.430463 3.923273 19 H 3.552139 3.855654 5.323944 5.880738 5.359322 20 H 4.075944 5.359241 5.880401 5.323835 3.855300 21 O 4.730531 3.880560 4.492603 5.498194 6.113285 22 O 5.367620 6.112916 5.497467 4.492546 3.880370 23 O 4.732297 4.727688 4.502985 4.503427 4.727874 11 12 13 14 15 11 H 0.000000 12 H 2.462379 0.000000 13 H 4.126693 4.751279 0.000000 14 H 4.751042 4.126591 2.251626 0.000000 15 C 5.338608 4.785663 3.497208 2.666058 0.000000 16 C 4.396158 4.000667 3.817325 3.395746 1.496930 17 C 4.000514 4.396211 3.396055 3.816692 2.303870 18 C 4.785569 5.338567 2.666253 3.496395 2.273572 19 H 4.485509 3.650292 4.680022 3.960356 2.268169 20 H 3.650021 4.485556 3.960447 4.679347 3.379324 21 O 6.216930 5.263757 4.212590 2.781388 1.217038 22 O 5.263630 6.216821 2.781164 4.211653 3.403702 23 O 5.525528 5.525517 2.793617 2.793026 1.409960 16 17 18 19 20 16 C 0.000000 17 C 1.348986 0.000000 18 C 2.303871 1.496930 0.000000 19 H 1.090394 2.216364 3.379324 0.000000 20 H 2.216364 1.090394 2.268169 2.760080 0.000000 21 O 2.508729 3.505533 3.403701 2.929454 4.565938 22 O 3.505533 2.508729 1.217039 4.565939 2.929455 23 O 2.356437 2.356436 1.409959 3.383418 3.383418 21 22 23 21 O 0.000000 22 O 4.444108 0.000000 23 O 2.240061 2.240061 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1020864 0.6703850 0.5660957 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.7901641124 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.931359400075E-01 A.U. after 11 cycles Convg = 0.8161D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.70D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.90D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.09D-03 Max=5.11D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.38D-04 Max=8.74D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.52D-04 Max=1.63D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.71D-05 Max=2.48D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.73D-06 Max=5.19D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.70D-07 Max=9.29D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.13D-07 Max=9.95D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.22D-08 Max=9.61D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.36D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000455461 0.000006327 0.000232873 2 6 -0.000189791 -0.000003345 0.000066677 3 6 -0.000189860 0.000003254 0.000066735 4 6 -0.000455403 -0.000006546 0.000232777 5 6 -0.000678244 0.000003639 0.000374273 6 6 -0.000678292 -0.000003975 0.000374341 7 1 -0.000037870 0.000000437 0.000019747 8 1 0.000005450 0.000001025 0.000010303 9 1 0.000005419 -0.000001023 0.000010316 10 1 -0.000037859 -0.000000455 0.000019730 11 1 -0.000070563 -0.000001254 0.000044138 12 1 -0.000070572 0.000001221 0.000044154 13 1 -0.000020782 -0.000001393 -0.000015724 14 1 -0.000020790 0.000001389 -0.000015749 15 6 0.000299838 0.000007256 -0.000161715 16 6 0.001114231 -0.000012089 -0.000583160 17 6 0.001114260 0.000012688 -0.000583177 18 6 0.000299896 -0.000007119 -0.000161740 19 1 0.000144568 0.000013847 -0.000053090 20 1 0.000144585 -0.000013771 -0.000053088 21 8 0.000019899 0.000026166 0.000005767 22 8 0.000020037 -0.000026185 0.000005708 23 8 -0.000262696 -0.000000091 0.000119904 ------------------------------------------------------------------- Cartesian Forces: Max 0.001114260 RMS 0.000278533 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26540 NET REACTION COORDINATE UP TO THIS POINT = 11.67720 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.974094 -1.409249 0.460272 2 6 0 -1.269298 -0.760919 1.591272 3 6 0 -1.269842 0.760852 1.591142 4 6 0 -1.974834 1.408487 0.459865 5 6 0 -2.572433 0.723361 -0.527820 6 6 0 -2.572087 -0.724723 -0.527591 7 1 0 -1.978827 -2.510649 0.479969 8 1 0 -1.729764 -1.130028 2.549039 9 1 0 -1.730817 1.129803 2.548727 10 1 0 -1.980101 2.509890 0.479218 11 1 0 -3.090910 1.230241 -1.355040 12 1 0 -3.090377 -1.232113 -1.354615 13 1 0 -0.202552 1.126085 1.590344 14 1 0 -0.201748 -1.125397 1.590267 15 6 0 1.609649 -1.136477 -0.372448 16 6 0 0.896925 -0.674421 -1.605083 17 6 0 0.896538 0.674550 -1.605121 18 6 0 1.608992 1.137085 -0.372509 19 1 0 0.473310 -1.380150 -2.320251 20 1 0 0.472516 1.379995 -2.320328 21 8 0 1.880943 -2.221642 0.107110 22 8 0 1.879653 2.222434 0.106993 23 8 0 2.029199 0.000445 0.348210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481969 0.000000 3 C 2.546405 1.521771 0.000000 4 C 2.817736 2.546406 1.481969 0.000000 5 C 2.425359 2.896860 2.487599 1.342402 0.000000 6 C 1.342402 2.487598 2.896861 2.425358 1.448084 7 H 1.101585 2.190886 3.527050 3.919189 3.439016 8 H 2.121464 1.124984 2.168992 3.296781 3.689473 9 H 3.296607 2.168998 1.124985 2.121451 3.215378 10 H 3.919190 3.527052 2.190885 1.101586 2.134635 11 H 3.392572 3.995465 3.495226 2.138055 1.100017 12 H 2.138055 3.495225 3.995465 3.392571 2.185345 13 H 3.292924 2.167656 1.128053 2.121018 3.203926 14 H 2.121008 1.128055 2.167663 3.292751 3.677547 15 C 3.689315 3.505078 3.968251 4.474160 4.579623 16 C 3.612259 3.862213 4.119556 4.104816 3.892395 17 C 4.104704 4.119265 3.862220 3.612147 3.632728 18 C 4.473908 3.967797 3.505020 3.689216 4.204712 19 H 3.704314 4.326677 4.787636 4.636696 4.112677 20 H 4.636542 4.787279 4.326516 3.704026 3.593878 21 O 3.955505 3.776303 4.585310 5.307475 5.376685 22 O 5.307098 4.584688 3.776008 3.955262 4.740387 23 O 4.245722 3.606239 3.606490 4.245860 4.739731 6 7 8 9 10 6 C 0.000000 7 H 2.134635 0.000000 8 H 3.215498 2.499839 0.000000 9 H 3.689273 4.194539 2.259832 0.000000 10 H 3.439016 5.020539 4.194739 2.499930 0.000000 11 H 2.185345 4.312568 4.760822 4.135135 2.497178 12 H 1.100017 2.497178 4.135239 4.760581 4.312567 13 H 3.677748 4.196893 2.888169 1.803915 2.511812 14 H 3.203805 2.511911 1.803912 2.888360 4.196699 15 C 4.204822 3.936003 4.436982 4.982771 5.187257 16 C 3.632845 3.998640 4.935971 5.235876 4.770894 17 C 3.892350 4.770829 5.235553 4.936062 3.998499 18 C 4.579498 5.187015 4.982223 4.437116 3.935940 19 H 3.594114 3.890017 5.350334 5.904658 5.384111 20 H 4.112584 5.384037 5.904319 5.350231 3.889659 21 O 4.740578 3.888492 4.493534 5.498954 6.118294 22 O 5.376468 6.117928 5.498225 4.493484 3.888301 23 O 4.739697 4.731514 4.500158 4.500605 4.731698 11 12 13 14 15 11 H 0.000000 12 H 2.462354 0.000000 13 H 4.126590 4.751148 0.000000 14 H 4.750908 4.126487 2.251481 0.000000 15 C 5.353699 4.802504 3.500830 2.670867 0.000000 16 C 4.426408 4.033898 3.829024 3.408918 1.496951 17 C 4.033741 4.426466 3.409234 3.828387 2.303873 18 C 4.802408 5.353662 2.671068 3.500014 2.273563 19 H 4.522105 3.695163 4.693692 3.976525 2.268167 20 H 3.694889 4.522158 3.976624 4.693013 3.379341 21 O 6.226773 5.275398 4.212862 2.781926 1.217029 22 O 5.275270 6.226666 2.781705 4.211923 3.403681 23 O 5.534345 5.534335 2.791177 2.790582 1.409951 16 17 18 19 20 16 C 0.000000 17 C 1.348971 0.000000 18 C 2.303874 1.496951 0.000000 19 H 1.090398 2.216376 3.379341 0.000000 20 H 2.216376 1.090398 2.268167 2.760145 0.000000 21 O 2.508743 3.505527 3.403681 2.929440 4.565952 22 O 3.505528 2.508743 1.217029 4.565952 2.929441 23 O 2.356447 2.356447 1.409951 3.383418 3.383418 21 22 23 21 O 0.000000 22 O 4.444076 0.000000 23 O 2.240041 2.240041 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1010534 0.6663851 0.5635164 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.3957291264 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.933181664318E-01 A.U. after 11 cycles Convg = 0.7907D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.77D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.92D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.08D-03 Max=5.14D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.34D-04 Max=8.80D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.52D-04 Max=1.64D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.72D-05 Max=2.47D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.69D-06 Max=5.18D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.63D-07 Max=9.32D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.13D-07 Max=9.85D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.21D-08 Max=9.67D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.35D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000421116 0.000006966 0.000214121 2 6 -0.000162355 -0.000003620 0.000050939 3 6 -0.000162427 0.000003538 0.000051000 4 6 -0.000421063 -0.000007171 0.000214027 5 6 -0.000640209 0.000004173 0.000355644 6 6 -0.000640261 -0.000004493 0.000355714 7 1 -0.000034857 0.000000478 0.000018123 8 1 0.000007435 0.000001118 0.000008289 9 1 0.000007405 -0.000001115 0.000008304 10 1 -0.000034846 -0.000000495 0.000018106 11 1 -0.000066888 -0.000001373 0.000042796 12 1 -0.000066898 0.000001342 0.000042813 13 1 -0.000018934 -0.000001429 -0.000016449 14 1 -0.000018942 0.000001426 -0.000016474 15 6 0.000275600 0.000007021 -0.000149902 16 6 0.001051508 -0.000012132 -0.000536077 17 6 0.001051532 0.000012699 -0.000536096 18 6 0.000275658 -0.000006898 -0.000149921 19 1 0.000137199 0.000013948 -0.000047072 20 1 0.000137215 -0.000013875 -0.000047071 21 8 0.000004201 0.000026764 0.000006585 22 8 0.000004337 -0.000026786 0.000006533 23 8 -0.000263293 -0.000000087 0.000106067 ------------------------------------------------------------------- Cartesian Forces: Max 0.001051532 RMS 0.000261059 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26538 NET REACTION COORDINATE UP TO THIS POINT = 11.94257 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.981444 -1.409241 0.464032 2 6 0 -1.271996 -0.760917 1.592104 3 6 0 -1.272541 0.760850 1.591976 4 6 0 -1.982182 1.408475 0.463623 5 6 0 -2.583795 0.723353 -0.521607 6 6 0 -2.583450 -0.724720 -0.521376 7 1 0 -1.986077 -2.510632 0.483722 8 1 0 -1.728466 -1.130030 2.551781 9 1 0 -1.729525 1.129805 2.551470 10 1 0 -1.987349 2.509870 0.482967 11 1 0 -3.105538 1.230226 -1.346769 12 1 0 -3.105008 -1.232105 -1.346341 13 1 0 -0.205231 1.126015 1.586744 14 1 0 -0.204427 -1.125327 1.586662 15 6 0 1.614585 -1.136472 -0.374852 16 6 0 0.915121 -0.674409 -1.615080 17 6 0 0.914734 0.674548 -1.615118 18 6 0 1.613929 1.137083 -0.374914 19 1 0 0.499418 -1.380173 -2.334849 20 1 0 0.498626 1.380032 -2.334927 21 8 0 1.881021 -2.221628 0.107419 22 8 0 1.879733 2.222419 0.107301 23 8 0 2.026097 0.000444 0.350420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481954 0.000000 3 C 2.546389 1.521767 0.000000 4 C 2.817715 2.546389 1.481954 0.000000 5 C 2.425338 2.896835 2.487575 1.342389 0.000000 6 C 1.342389 2.487574 2.896835 2.425338 1.448072 7 H 1.101577 2.190873 3.527032 3.919160 3.438984 8 H 2.121475 1.124984 2.168990 3.296783 3.689489 9 H 3.296607 2.168997 1.124985 2.121461 3.215398 10 H 3.919161 3.527033 2.190872 1.101577 2.134610 11 H 3.392547 3.995436 3.495199 2.138042 1.100013 12 H 2.138042 3.495198 3.995436 3.392546 2.185329 13 H 3.292861 2.167609 1.128061 2.121023 3.203880 14 H 2.121013 1.128063 2.167616 3.292686 3.677473 15 C 3.702641 3.513162 3.975392 4.485146 4.594223 16 C 3.640435 3.882910 4.138966 4.129622 3.923243 17 C 4.129514 4.138674 3.882920 3.640321 3.665768 18 C 4.484897 3.974937 3.513106 3.702542 4.220614 19 H 3.740221 4.352281 4.810797 4.665441 4.149563 20 H 4.665293 4.810441 4.352124 3.739933 3.636025 21 O 3.963052 3.778820 4.587378 5.313084 5.385459 22 O 5.312710 4.586755 3.778527 3.962809 4.750348 23 O 4.249765 3.605395 3.605647 4.249903 4.747014 6 7 8 9 10 6 C 0.000000 7 H 2.134610 0.000000 8 H 3.215520 2.499859 0.000000 9 H 3.689286 4.194542 2.259835 0.000000 10 H 3.438983 5.020502 4.194744 2.499952 0.000000 11 H 2.185329 4.312529 4.760864 4.135186 2.497152 12 H 1.100013 2.497152 4.135292 4.760620 4.312528 13 H 3.677678 4.196817 2.888127 1.803935 2.511836 14 H 3.203758 2.511936 1.803933 2.888321 4.196619 15 C 4.220724 3.948447 4.443109 4.988231 5.196691 16 C 3.665885 4.024131 4.955691 5.254472 4.792261 17 C 3.923202 4.792202 5.254147 4.955787 4.023984 18 C 4.594100 5.196453 4.987680 4.443249 3.948381 19 H 3.636259 3.924279 5.376355 5.928262 5.408930 20 H 4.149474 5.408863 5.927922 5.376258 3.923917 21 O 4.750539 3.896097 4.493873 5.499230 6.123103 22 O 5.385244 6.122740 5.498499 4.493830 3.895905 23 O 4.746980 4.735062 4.496745 4.497197 4.735244 11 12 13 14 15 11 H 0.000000 12 H 2.462331 0.000000 13 H 4.126517 4.751044 0.000000 14 H 4.750800 4.126412 2.251342 0.000000 15 C 5.368934 4.819491 3.504061 2.675157 0.000000 16 C 4.457054 4.067515 3.840364 3.421676 1.496969 17 C 4.067355 4.457117 3.421997 3.839722 2.303877 18 C 4.819393 5.368900 2.675364 3.503241 2.273555 19 H 4.559188 3.740449 4.707059 3.992317 2.268166 20 H 3.740173 4.559247 3.992423 4.706375 3.379357 21 O 6.236645 5.287065 4.212786 2.781929 1.217019 22 O 5.286936 6.236541 2.781713 4.211844 3.403663 23 O 5.543149 5.543141 2.788232 2.787632 1.409943 16 17 18 19 20 16 C 0.000000 17 C 1.348958 0.000000 18 C 2.303877 1.496970 0.000000 19 H 1.090403 2.216389 3.379357 0.000000 20 H 2.216389 1.090403 2.268166 2.760205 0.000000 21 O 2.508755 3.505522 3.403663 2.929428 4.565964 22 O 3.505522 2.508755 1.217020 4.565964 2.929428 23 O 2.356456 2.356456 1.409943 3.383419 3.383418 21 22 23 21 O 0.000000 22 O 4.444047 0.000000 23 O 2.240023 2.240022 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1000972 0.6624785 0.5609734 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.0122703603 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.934888559074E-01 A.U. after 11 cycles Convg = 0.7533D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.83D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.93D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.07D-03 Max=5.18D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.30D-04 Max=8.87D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.53D-04 Max=1.64D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.72D-05 Max=2.45D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.65D-06 Max=5.17D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.56D-07 Max=9.34D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.12D-07 Max=9.76D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.21D-08 Max=9.72D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.35D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.09 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000388614 0.000007630 0.000196471 2 6 -0.000137355 -0.000003907 0.000036661 3 6 -0.000137428 0.000003835 0.000036722 4 6 -0.000388561 -0.000007823 0.000196377 5 6 -0.000602851 0.000004714 0.000337493 6 6 -0.000602901 -0.000005018 0.000337563 7 1 -0.000032027 0.000000523 0.000016607 8 1 0.000009193 0.000001214 0.000006364 9 1 0.000009163 -0.000001211 0.000006380 10 1 -0.000032016 -0.000000538 0.000016590 11 1 -0.000063200 -0.000001498 0.000041470 12 1 -0.000063207 0.000001469 0.000041486 13 1 -0.000017314 -0.000001471 -0.000017015 14 1 -0.000017324 0.000001469 -0.000017039 15 6 0.000252612 0.000006769 -0.000138772 16 6 0.000990657 -0.000012195 -0.000491240 17 6 0.000990674 0.000012733 -0.000491252 18 6 0.000252661 -0.000006653 -0.000138787 19 1 0.000130063 0.000014064 -0.000041324 20 1 0.000130077 -0.000013995 -0.000041321 21 8 -0.000009984 0.000027393 0.000007024 22 8 -0.000009848 -0.000027419 0.000006977 23 8 -0.000262470 -0.000000086 0.000092564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000990674 RMS 0.000244327 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26536 NET REACTION COORDINATE UP TO THIS POINT = 12.20793 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.988681 -1.409233 0.467724 2 6 0 -1.274411 -0.760916 1.592736 3 6 0 -1.274958 0.760847 1.592608 4 6 0 -1.989419 1.408463 0.467314 5 6 0 -2.595231 0.723344 -0.515326 6 6 0 -2.594887 -0.724717 -0.515093 7 1 0 -1.993192 -2.510616 0.487395 8 1 0 -1.726730 -1.130029 2.554376 9 1 0 -1.727796 1.129805 2.554066 10 1 0 -1.994462 2.509850 0.486637 11 1 0 -3.120381 1.230212 -1.338323 12 1 0 -3.119852 -1.232099 -1.337891 13 1 0 -0.207649 1.125948 1.582786 14 1 0 -0.206844 -1.125260 1.582698 15 6 0 1.619426 -1.136468 -0.377209 16 6 0 0.933405 -0.674399 -1.624941 17 6 0 0.933019 0.674548 -1.624979 18 6 0 1.618771 1.137081 -0.377271 19 1 0 0.525702 -1.380193 -2.349248 20 1 0 0.524911 1.380067 -2.349326 21 8 0 1.880910 -2.221615 0.107762 22 8 0 1.879623 2.222405 0.107644 23 8 0 2.022803 0.000443 0.352613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481940 0.000000 3 C 2.546372 1.521764 0.000000 4 C 2.817696 2.546373 1.481940 0.000000 5 C 2.425319 2.896811 2.487552 1.342378 0.000000 6 C 1.342378 2.487551 2.896812 2.425319 1.448061 7 H 1.101568 2.190862 3.527014 3.919132 3.438953 8 H 2.121483 1.124984 2.168988 3.296783 3.689493 9 H 3.296603 2.168995 1.124986 2.121469 3.215403 10 H 3.919133 3.527016 2.190861 1.101569 2.134586 11 H 3.392524 3.995410 3.495175 2.138030 1.100010 12 H 2.138030 3.495174 3.995410 3.392523 2.185314 13 H 3.292807 2.167564 1.128070 2.121036 3.203859 14 H 2.121026 1.128072 2.167571 3.292629 3.677422 15 C 3.715743 3.520797 3.982140 4.495959 4.608830 16 C 3.668489 3.903253 4.158055 4.154364 3.954264 17 C 4.154260 4.157763 3.903265 3.668373 3.698954 18 C 4.495713 3.981686 3.520744 3.715643 4.236514 19 H 3.776016 4.377574 4.833701 4.694194 4.186689 20 H 4.694051 4.833345 4.377420 3.775728 3.678333 21 O 3.970299 3.780852 4.589047 5.318476 5.394151 22 O 5.318104 4.588424 3.780562 3.970056 4.760210 23 O 4.253521 3.604053 3.604307 4.253657 4.754172 6 7 8 9 10 6 C 0.000000 7 H 2.134586 0.000000 8 H 3.215527 2.499886 0.000000 9 H 3.689286 4.194547 2.259834 0.000000 10 H 3.438953 5.020467 4.194753 2.499980 0.000000 11 H 2.185314 4.312493 4.760893 4.135222 2.497127 12 H 1.100010 2.497127 4.135330 4.760645 4.312492 13 H 3.677630 4.196742 2.888083 1.803952 2.511858 14 H 3.203734 2.511959 1.803950 2.888281 4.196541 15 C 4.236624 3.960661 4.448707 4.993221 5.205963 16 C 3.699073 4.049522 4.974998 5.272688 4.813585 17 C 3.954226 4.813533 5.272359 4.975099 4.049370 18 C 4.608709 5.205729 4.992667 4.448853 3.960591 19 H 3.678566 3.958438 5.401996 5.951540 5.433775 20 H 4.186605 5.433714 5.951199 5.401904 3.958072 21 O 4.760400 3.903372 4.493612 5.499015 6.127709 22 O 5.393938 6.127349 5.498282 4.493576 3.903177 23 O 4.754139 4.738334 4.492742 4.493200 4.738513 11 12 13 14 15 11 H 0.000000 12 H 2.462311 0.000000 13 H 4.126470 4.750965 0.000000 14 H 4.750717 4.126363 2.251208 0.000000 15 C 5.384300 4.836612 3.506895 2.678922 0.000000 16 C 4.488081 4.101502 3.851333 3.434005 1.496986 17 C 4.101339 4.488149 3.434333 3.850687 2.303880 18 C 4.836512 5.384269 2.679134 3.506071 2.273549 19 H 4.596750 3.786138 4.720110 4.007720 2.268165 20 H 3.785860 4.596815 4.007834 4.719422 3.379373 21 O 6.246534 5.298743 4.212357 2.781393 1.217011 22 O 5.298614 6.246433 2.781182 4.211412 3.403647 23 O 5.551931 5.551925 2.784781 2.784178 1.409936 16 17 18 19 20 16 C 0.000000 17 C 1.348946 0.000000 18 C 2.303880 1.496987 0.000000 19 H 1.090407 2.216401 3.379373 0.000000 20 H 2.216401 1.090407 2.268165 2.760260 0.000000 21 O 2.508766 3.505517 3.403647 2.929416 4.565975 22 O 3.505517 2.508766 1.217011 4.565976 2.929416 23 O 2.356464 2.356463 1.409936 3.383419 3.383418 21 22 23 21 O 0.000000 22 O 4.444020 0.000000 23 O 2.240006 2.240006 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0992192 0.6586655 0.5584677 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 447.6399345215 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.936485232825E-01 A.U. after 11 cycles Convg = 0.8784D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.88D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.06D-03 Max=5.22D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.26D-04 Max=8.93D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.53D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.73D-05 Max=2.44D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.60D-06 Max=5.15D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.49D-07 Max=9.37D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.12D-07 Max=9.68D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.21D-08 Max=9.76D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.34D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000357969 0.000008320 0.000179922 2 6 -0.000114677 -0.000004209 0.000023763 3 6 -0.000114748 0.000004144 0.000023821 4 6 -0.000357918 -0.000008500 0.000179827 5 6 -0.000566455 0.000005250 0.000319947 6 6 -0.000566507 -0.000005538 0.000320018 7 1 -0.000029381 0.000000571 0.000015197 8 1 0.000010738 0.000001312 0.000004523 9 1 0.000010707 -0.000001308 0.000004540 10 1 -0.000029370 -0.000000585 0.000015180 11 1 -0.000059536 -0.000001630 0.000040181 12 1 -0.000059545 0.000001603 0.000040198 13 1 -0.000015911 -0.000001523 -0.000017432 14 1 -0.000015922 0.000001521 -0.000017457 15 6 0.000230914 0.000006498 -0.000128348 16 6 0.000932010 -0.000012277 -0.000448777 17 6 0.000932031 0.000012787 -0.000448789 18 6 0.000230959 -0.000006393 -0.000128361 19 1 0.000123190 0.000014196 -0.000035853 20 1 0.000123204 -0.000014130 -0.000035851 21 8 -0.000022723 0.000028050 0.000007136 22 8 -0.000022591 -0.000028078 0.000007096 23 8 -0.000260498 -0.000000083 0.000079520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000932031 RMS 0.000228400 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26542 NET REACTION COORDINATE UP TO THIS POINT = 12.47335 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.995805 -1.409225 0.471350 2 6 0 -1.276543 -0.760915 1.593163 3 6 0 -1.277091 0.760845 1.593036 4 6 0 -1.996542 1.408452 0.470938 5 6 0 -2.606736 0.723336 -0.508974 6 6 0 -2.606393 -0.724715 -0.508740 7 1 0 -2.000173 -2.510602 0.490992 8 1 0 -1.724552 -1.130028 2.556819 9 1 0 -1.725624 1.129803 2.556510 10 1 0 -2.001440 2.509832 0.490229 11 1 0 -3.135431 1.230199 -1.329696 12 1 0 -3.134906 -1.232093 -1.329261 13 1 0 -0.209806 1.125883 1.578464 14 1 0 -0.209000 -1.125195 1.578370 15 6 0 1.624169 -1.136465 -0.379518 16 6 0 0.951780 -0.674389 -1.634664 17 6 0 0.951394 0.674547 -1.634703 18 6 0 1.623514 1.137080 -0.379580 19 1 0 0.552170 -1.380212 -2.363447 20 1 0 0.551380 1.380100 -2.363525 21 8 0 1.880605 -2.221603 0.108139 22 8 0 1.879319 2.222393 0.108020 23 8 0 2.019315 0.000442 0.354788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481927 0.000000 3 C 2.546357 1.521760 0.000000 4 C 2.817677 2.546357 1.481927 0.000000 5 C 2.425302 2.896790 2.487531 1.342367 0.000000 6 C 1.342367 2.487530 2.896791 2.425301 1.448050 7 H 1.101560 2.190850 3.526998 3.919106 3.438925 8 H 2.121488 1.124985 2.168986 3.296780 3.689485 9 H 3.296598 2.168992 1.124986 2.121474 3.215396 10 H 3.919107 3.526999 2.190850 1.101560 2.134563 11 H 3.392503 3.995385 3.495152 2.138020 1.100006 12 H 2.138020 3.495151 3.995385 3.392502 2.185300 13 H 3.292760 2.167521 1.128079 2.121057 3.203860 14 H 2.121047 1.128082 2.167529 3.292579 3.677392 15 C 3.728617 3.527979 3.988491 4.506597 4.623437 16 C 3.696422 3.923236 4.176819 4.179041 3.985455 17 C 4.178941 4.176526 3.923251 3.696304 3.732283 18 C 4.506354 3.988036 3.527929 3.728515 4.252405 19 H 3.811705 4.402554 4.856345 4.722956 4.224059 20 H 4.722818 4.855989 4.402405 3.811416 3.720806 21 O 3.977239 3.782392 4.590311 5.323644 5.402751 22 O 5.323274 4.589689 3.782106 3.976997 4.769963 23 O 4.256987 3.602210 3.602467 4.257122 4.761199 6 7 8 9 10 6 C 0.000000 7 H 2.134563 0.000000 8 H 3.215522 2.499919 0.000000 9 H 3.689275 4.194555 2.259831 0.000000 10 H 3.438925 5.020434 4.194764 2.500015 0.000000 11 H 2.185300 4.312459 4.760909 4.135243 2.497104 12 H 1.100006 2.497103 4.135353 4.760657 4.312458 13 H 3.677603 4.196669 2.888038 1.803966 2.511877 14 H 3.203734 2.511980 1.803963 2.888239 4.196465 15 C 4.252516 3.972643 4.453768 4.997734 5.215072 16 C 3.732403 4.074815 4.993886 5.290515 4.834867 17 C 3.985421 4.834822 5.290183 4.993992 4.074658 18 C 4.623319 5.214843 4.997176 4.453920 3.972570 19 H 3.721040 3.992500 5.427253 5.974488 5.458648 20 H 4.223980 5.458594 5.974144 5.427167 3.992129 21 O 4.770154 3.910311 4.492741 5.498302 6.132107 22 O 5.402541 6.131750 5.497566 4.492713 3.910115 23 O 4.761167 4.741326 4.488145 4.488609 4.741504 11 12 13 14 15 11 H 0.000000 12 H 2.462292 0.000000 13 H 4.126447 4.750908 0.000000 14 H 4.750656 4.126339 2.251078 0.000000 15 C 5.399790 4.853859 3.509326 2.682156 0.000000 16 C 4.519486 4.135856 3.861924 3.445900 1.497001 17 C 4.135689 4.519560 3.446234 3.861272 2.303883 18 C 4.853757 5.399763 2.682373 3.508499 2.273544 19 H 4.634791 3.832233 4.732841 4.022727 2.268164 20 H 3.831952 4.634864 4.022849 4.732148 3.379388 21 O 6.256431 5.310423 4.211571 2.780312 1.217002 22 O 5.310292 6.256333 2.780105 4.210623 3.403633 23 O 5.560684 5.560680 2.780824 2.780216 1.409930 16 17 18 19 20 16 C 0.000000 17 C 1.348936 0.000000 18 C 2.303884 1.497002 0.000000 19 H 1.090412 2.216412 3.379388 0.000000 20 H 2.216412 1.090412 2.268164 2.760313 0.000000 21 O 2.508775 3.505512 3.403633 2.929405 4.565986 22 O 3.505513 2.508775 1.217002 4.565987 2.929406 23 O 2.356470 2.356470 1.409930 3.383419 3.383419 21 22 23 21 O 0.000000 22 O 4.443996 0.000000 23 O 2.239991 2.239991 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0984202 0.6549456 0.5559997 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 447.2787634135 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.937977680276E-01 A.U. after 11 cycles Convg = 0.8773D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.94D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.95D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.05D-03 Max=5.26D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.22D-04 Max=8.99D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.54D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.73D-05 Max=2.41D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.56D-06 Max=5.13D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.42D-07 Max=9.40D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.11D-07 Max=9.67D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.20D-08 Max=9.80D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.34D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000329213 0.000009045 0.000164455 2 6 -0.000094227 -0.000004525 0.000012182 3 6 -0.000094291 0.000004465 0.000012238 4 6 -0.000329158 -0.000009213 0.000164358 5 6 -0.000531236 0.000005814 0.000303122 6 6 -0.000531286 -0.000006086 0.000303191 7 1 -0.000026905 0.000000622 0.000013885 8 1 0.000012081 0.000001415 0.000002763 9 1 0.000012052 -0.000001409 0.000002781 10 1 -0.000026895 -0.000000636 0.000013868 11 1 -0.000055918 -0.000001771 0.000038941 12 1 -0.000055925 0.000001746 0.000038958 13 1 -0.000014721 -0.000001580 -0.000017713 14 1 -0.000014734 0.000001579 -0.000017737 15 6 0.000210533 0.000006222 -0.000118639 16 6 0.000875850 -0.000012387 -0.000408745 17 6 0.000875866 0.000012870 -0.000408754 18 6 0.000210578 -0.000006123 -0.000118652 19 1 0.000116615 0.000014352 -0.000030652 20 1 0.000116628 -0.000014289 -0.000030650 21 8 -0.000034097 0.000028749 0.000006930 22 8 -0.000033971 -0.000028780 0.000006899 23 8 -0.000257626 -0.000000081 0.000066972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000875866 RMS 0.000213323 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26543 NET REACTION COORDINATE UP TO THIS POINT = 12.73878 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.002810 -1.409218 0.474908 2 6 0 -1.278390 -0.760913 1.593383 3 6 0 -1.278939 0.760843 1.593258 4 6 0 -2.003545 1.408441 0.474494 5 6 0 -2.618299 0.723328 -0.502554 6 6 0 -2.617957 -0.724713 -0.502318 7 1 0 -2.007015 -2.510588 0.494510 8 1 0 -1.721929 -1.130025 2.559106 9 1 0 -1.723008 1.129801 2.558798 10 1 0 -2.008279 2.509815 0.493743 11 1 0 -3.150675 1.230186 -1.320891 12 1 0 -3.150153 -1.232088 -1.320452 13 1 0 -0.211700 1.125820 1.573777 14 1 0 -0.210894 -1.125132 1.573677 15 6 0 1.628808 -1.136462 -0.381777 16 6 0 0.970237 -0.674379 -1.644242 17 6 0 0.969851 0.674548 -1.644281 18 6 0 1.628154 1.137079 -0.381840 19 1 0 0.578814 -1.380229 -2.377436 20 1 0 0.578025 1.380132 -2.377515 21 8 0 1.880100 -2.221592 0.108548 22 8 0 1.878816 2.222381 0.108428 23 8 0 2.015633 0.000441 0.356942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481915 0.000000 3 C 2.546343 1.521756 0.000000 4 C 2.817659 2.546343 1.481915 0.000000 5 C 2.425286 2.896771 2.487513 1.342357 0.000000 6 C 1.342357 2.487512 2.896771 2.425285 1.448041 7 H 1.101553 2.190840 3.526982 3.919082 3.438898 8 H 2.121492 1.124985 2.168982 3.296775 3.689466 9 H 3.296590 2.168989 1.124987 2.121477 3.215376 10 H 3.919082 3.526983 2.190839 1.101553 2.134541 11 H 3.392483 3.995363 3.495131 2.138010 1.100003 12 H 2.138010 3.495131 3.995363 3.392482 2.185287 13 H 3.292720 2.167481 1.128089 2.121086 3.203883 14 H 2.121076 1.128092 2.167488 3.292536 3.677382 15 C 3.741250 3.534698 3.994436 4.517048 4.638030 16 C 3.724217 3.942845 4.195242 4.203637 4.016793 17 C 4.203541 4.194950 3.942862 3.724096 3.765733 18 C 4.516807 3.993981 3.534651 3.741148 4.268270 19 H 3.847271 4.427207 4.878714 4.751712 4.261651 20 H 4.751579 4.878359 4.427061 3.846981 3.763424 21 O 3.983863 3.783434 4.591166 5.328579 5.411247 22 O 5.328212 4.590543 3.783151 3.983621 4.779593 23 O 4.260157 3.599865 3.600124 4.260291 4.768084 6 7 8 9 10 6 C 0.000000 7 H 2.134541 0.000000 8 H 3.215504 2.499958 0.000000 9 H 3.689253 4.194565 2.259826 0.000000 10 H 3.438898 5.020404 4.194777 2.500054 0.000000 11 H 2.185287 4.312428 4.760913 4.135251 2.497081 12 H 1.100003 2.497081 4.135362 4.760656 4.312426 13 H 3.677596 4.196598 2.887992 1.803977 2.511894 14 H 3.203755 2.511999 1.803974 2.888196 4.196391 15 C 4.268381 3.984383 4.458282 5.001760 5.224009 16 C 3.765854 4.099994 5.012336 5.307936 4.856092 17 C 4.016762 4.856053 5.307601 5.012446 4.099831 18 C 4.637914 5.223784 5.001198 4.458441 3.984306 19 H 3.763657 4.026450 5.452107 5.997086 5.483536 20 H 4.261577 5.483490 5.996741 5.452028 4.026074 21 O 4.779782 3.916905 4.491255 5.497085 6.136292 22 O 5.411039 6.135939 5.496346 4.491234 3.916708 23 O 4.768053 4.744037 4.482951 4.483421 4.744212 11 12 13 14 15 11 H 0.000000 12 H 2.462275 0.000000 13 H 4.126448 4.750873 0.000000 14 H 4.750617 4.126338 2.250952 0.000000 15 C 5.415387 4.871213 3.511350 2.684852 0.000000 16 C 4.551246 4.170550 3.872123 3.457347 1.497015 17 C 4.170378 4.551325 3.457688 3.871467 2.303887 18 C 4.871109 5.415364 2.685076 3.510519 2.273541 19 H 4.673291 3.878705 4.745238 4.037327 2.268163 20 H 3.878420 4.673370 4.037456 4.744540 3.379402 21 O 6.266320 5.322086 4.210426 2.778683 1.216994 22 O 5.321954 6.266226 2.778481 4.209476 3.403621 23 O 5.569393 5.569391 2.776361 2.775749 1.409925 16 17 18 19 20 16 C 0.000000 17 C 1.348927 0.000000 18 C 2.303887 1.497015 0.000000 19 H 1.090417 2.216424 3.379402 0.000000 20 H 2.216424 1.090417 2.268163 2.760362 0.000000 21 O 2.508783 3.505508 3.403620 2.929395 4.565997 22 O 3.505509 2.508783 1.216994 4.565997 2.929395 23 O 2.356475 2.356474 1.409924 3.383419 3.383418 21 22 23 21 O 0.000000 22 O 4.443973 0.000000 23 O 2.239977 2.239977 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0977019 0.6513206 0.5535712 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.9290207601 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.939371207285E-01 A.U. after 11 cycles Convg = 0.8703D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.99D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.96D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.04D-03 Max=5.29D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.19D-04 Max=9.05D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.54D-04 Max=1.66D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.74D-05 Max=2.39D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.51D-06 Max=5.11D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.34D-07 Max=9.42D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.11D-07 Max=9.66D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.20D-08 Max=9.84D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.33D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000302346 0.000009791 0.000150074 2 6 -0.000075938 -0.000004849 0.000001880 3 6 -0.000075995 0.000004794 0.000001931 4 6 -0.000302286 -0.000009949 0.000149975 5 6 -0.000497371 0.000006374 0.000287072 6 6 -0.000497417 -0.000006631 0.000287139 7 1 -0.000024605 0.000000676 0.000012673 8 1 0.000013229 0.000001519 0.000001093 9 1 0.000013202 -0.000001512 0.000001111 10 1 -0.000024595 -0.000000688 0.000012656 11 1 -0.000052375 -0.000001915 0.000037758 12 1 -0.000052383 0.000001893 0.000037775 13 1 -0.000013725 -0.000001643 -0.000017864 14 1 -0.000013740 0.000001640 -0.000017885 15 6 0.000191518 0.000005942 -0.000109634 16 6 0.000822371 -0.000012512 -0.000371249 17 6 0.000822382 0.000012970 -0.000371252 18 6 0.000191556 -0.000005851 -0.000109644 19 1 0.000110339 0.000014514 -0.000025753 20 1 0.000110351 -0.000014454 -0.000025750 21 8 -0.000044152 0.000029446 0.000006440 22 8 -0.000044030 -0.000029478 0.000006414 23 8 -0.000253987 -0.000000077 0.000055042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000822382 RMS 0.000199129 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26538 NET REACTION COORDINATE UP TO THIS POINT = 13.00416 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.009691 -1.409211 0.478397 2 6 0 -1.279950 -0.760912 1.593396 3 6 0 -1.280501 0.760841 1.593272 4 6 0 -2.010425 1.408431 0.477981 5 6 0 -2.629907 0.723321 -0.496065 6 6 0 -2.629566 -0.724711 -0.495828 7 1 0 -2.013715 -2.510576 0.497950 8 1 0 -1.718864 -1.130020 2.561233 9 1 0 -1.719949 1.129797 2.560926 10 1 0 -2.014976 2.509799 0.497179 11 1 0 -3.166097 1.230174 -1.311907 12 1 0 -3.165577 -1.232084 -1.311465 13 1 0 -0.213335 1.125759 1.568727 14 1 0 -0.212528 -1.125072 1.568621 15 6 0 1.633339 -1.136460 -0.383987 16 6 0 0.988767 -0.674370 -1.653667 17 6 0 0.988382 0.674550 -1.653706 18 6 0 1.632686 1.137080 -0.384049 19 1 0 0.605628 -1.380245 -2.391207 20 1 0 0.604839 1.380163 -2.391286 21 8 0 1.879392 -2.221582 0.108987 22 8 0 1.878110 2.222371 0.108866 23 8 0 2.011756 0.000440 0.359071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481903 0.000000 3 C 2.546329 1.521753 0.000000 4 C 2.817642 2.546329 1.481903 0.000000 5 C 2.425271 2.896753 2.487495 1.342349 0.000000 6 C 1.342349 2.487494 2.896753 2.425270 1.448032 7 H 1.101545 2.190829 3.526967 3.919059 3.438872 8 H 2.121493 1.124986 2.168978 3.296768 3.689436 9 H 3.296580 2.168985 1.124988 2.121478 3.215344 10 H 3.919059 3.526968 2.190828 1.101545 2.134521 11 H 3.392465 3.995342 3.495113 2.138002 1.099999 12 H 2.138002 3.495112 3.995342 3.392464 2.185275 13 H 3.292687 2.167442 1.128100 2.121123 3.203926 14 H 2.121112 1.128103 2.167450 3.292501 3.677391 15 C 3.753634 3.540950 3.999970 4.527303 4.652592 16 C 3.751859 3.962069 4.213315 4.228136 4.048257 17 C 4.228045 4.213022 3.962088 3.751735 3.799280 18 C 4.527066 3.999514 3.540906 3.753530 4.284092 19 H 3.882700 4.451521 4.900796 4.780448 4.299446 20 H 4.780320 4.900441 4.451378 3.882409 3.806165 21 O 3.990160 3.783975 4.591609 5.333275 5.419623 22 O 5.332911 4.590986 3.783696 3.989918 4.789083 23 O 4.263026 3.597019 3.597279 4.263158 4.774814 6 7 8 9 10 6 C 0.000000 7 H 2.134521 0.000000 8 H 3.215474 2.500001 0.000000 9 H 3.689220 4.194577 2.259817 0.000000 10 H 3.438872 5.020375 4.194793 2.500099 0.000000 11 H 2.185275 4.312398 4.760905 4.135245 2.497061 12 H 1.099999 2.497060 4.135358 4.760644 4.312397 13 H 3.677608 4.196529 2.887944 1.803985 2.511910 14 H 3.203796 2.512017 1.803982 2.888152 4.196319 15 C 4.284204 3.995874 4.462244 5.005294 5.232768 16 C 3.799403 4.125046 5.030335 5.324938 4.877248 17 C 4.048230 4.877216 5.324600 5.030450 4.124877 18 C 4.652479 5.232547 5.004729 4.462409 3.995793 19 H 3.806398 4.060275 5.476544 6.019322 5.508428 20 H 4.299377 5.508390 6.018975 5.476470 4.059894 21 O 4.789272 3.923148 4.489150 5.495362 6.140257 22 O 5.419418 6.139908 5.494620 4.489136 3.922948 23 O 4.774785 4.746462 4.477162 4.477637 4.746633 11 12 13 14 15 11 H 0.000000 12 H 2.462259 0.000000 13 H 4.126471 4.750859 0.000000 14 H 4.750599 4.126359 2.250831 0.000000 15 C 5.431075 4.888656 3.512966 2.687012 0.000000 16 C 4.583338 4.205559 3.881925 3.468340 1.497027 17 C 4.205383 4.583423 3.468687 3.881264 2.303890 18 C 4.888549 5.431056 2.687240 3.512132 2.273540 19 H 4.712227 3.925530 4.757293 4.051510 2.268162 20 H 3.925241 4.712313 4.051646 4.756591 3.379416 21 O 6.276187 5.333714 4.208924 2.776508 1.216986 22 O 5.333580 6.276096 2.776310 4.207972 3.403610 23 O 5.578044 5.578045 2.771397 2.770781 1.409920 16 17 18 19 20 16 C 0.000000 17 C 1.348920 0.000000 18 C 2.303891 1.497027 0.000000 19 H 1.090422 2.216436 3.379416 0.000000 20 H 2.216436 1.090422 2.268162 2.760408 0.000000 21 O 2.508790 3.505505 3.403610 2.929384 4.566007 22 O 3.505505 2.508790 1.216986 4.566007 2.929385 23 O 2.356478 2.356478 1.409919 3.383418 3.383418 21 22 23 21 O 0.000000 22 O 4.443953 0.000000 23 O 2.239965 2.239965 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0970654 0.6477913 0.5511835 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.5908876555 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.940671491765E-01 A.U. after 11 cycles Convg = 0.8648D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.03D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.97D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.03D-03 Max=5.33D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.21D-04 Max=9.11D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.55D-04 Max=1.66D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.74D-05 Max=2.36D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.47D-06 Max=5.08D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.27D-07 Max=9.44D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.10D-07 Max=9.64D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.19D-08 Max=9.87D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.33D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.25 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000277383 0.000010553 0.000136768 2 6 -0.000059751 -0.000005177 -0.000007170 3 6 -0.000059797 0.000005124 -0.000007127 4 6 -0.000277323 -0.000010702 0.000136669 5 6 -0.000464966 0.000006947 0.000271842 6 6 -0.000465018 -0.000007190 0.000271912 7 1 -0.000022476 0.000000732 0.000011556 8 1 0.000014185 0.000001624 -0.000000485 9 1 0.000014161 -0.000001615 -0.000000466 10 1 -0.000022466 -0.000000744 0.000011538 11 1 -0.000048926 -0.000002064 0.000036634 12 1 -0.000048932 0.000002043 0.000036651 13 1 -0.000012914 -0.000001709 -0.000017889 14 1 -0.000012931 0.000001706 -0.000017907 15 6 0.000173867 0.000005640 -0.000101372 16 6 0.000771720 -0.000012643 -0.000336287 17 6 0.000771734 0.000013077 -0.000336293 18 6 0.000173905 -0.000005553 -0.000101379 19 1 0.000104374 0.000014684 -0.000021153 20 1 0.000104387 -0.000014626 -0.000021151 21 8 -0.000052925 0.000030158 0.000005691 22 8 -0.000052812 -0.000030190 0.000005673 23 8 -0.000249714 -0.000000074 0.000043746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000771734 RMS 0.000185834 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26536 NET REACTION COORDINATE UP TO THIS POINT = 13.26952 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Maximum number of steps reached. Calculation of FORWARD path complete. Begining calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.417716 -1.351376 0.133826 2 6 0 -1.030584 -0.761052 1.447032 3 6 0 -1.032054 0.761008 1.447237 4 6 0 -1.418325 1.350849 0.133559 5 6 0 -2.373948 0.692627 -0.658480 6 6 0 -2.373733 -0.693734 -0.658181 7 1 0 -1.273490 -2.440059 0.035369 8 1 0 -1.759940 -1.132752 2.219415 9 1 0 -1.763438 1.131018 2.218550 10 1 0 -1.274360 2.439558 0.034906 11 1 0 -2.987370 1.256887 -1.375477 12 1 0 -2.987217 -1.258471 -1.374748 13 1 0 -0.022375 1.145714 1.757879 14 1 0 -0.019517 -1.143677 1.755679 15 6 0 1.359523 -1.139538 -0.231289 16 6 0 0.214300 -0.711844 -1.080234 17 6 0 0.213940 0.711598 -1.080355 18 6 0 1.358863 1.140034 -0.231413 19 1 0 -0.114987 -1.341253 -1.912126 20 1 0 -0.116064 1.340732 -1.912174 21 8 0 1.820831 -2.218320 0.106641 22 8 0 1.819623 2.219081 0.106382 23 8 0 2.012090 0.000455 0.279695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490927 0.000000 3 C 2.517131 1.522061 0.000000 4 C 2.702225 2.517078 1.490928 0.000000 5 C 2.391668 2.889808 2.497878 1.404919 0.000000 6 C 1.404897 2.498100 2.889491 2.391647 1.386361 7 H 1.102600 2.207002 3.506921 3.794945 3.392073 8 H 2.124758 1.125477 2.170808 3.261253 3.462845 9 H 3.260043 2.170771 1.125502 2.124762 2.973585 10 H 3.794933 3.506770 2.207016 1.102609 2.177532 11 H 3.397770 3.983421 3.469419 2.178972 1.099436 12 H 2.178935 3.469622 3.983033 3.397788 2.167008 13 H 3.289375 2.179191 1.124256 2.151551 3.402054 14 H 2.151397 1.124242 2.179035 3.287947 3.839729 15 C 2.809136 2.944932 3.485565 3.748543 4.180685 16 C 2.132234 2.817664 3.179749 2.897147 2.974802 17 C 2.896964 3.178871 2.818450 2.132256 2.622118 18 C 3.748322 3.484360 2.945846 2.808989 3.783707 19 H 2.425516 3.529716 4.067657 3.623663 3.288039 20 H 3.623238 4.066707 3.529980 2.425079 2.662673 21 O 3.352688 3.471432 4.337343 4.819940 5.162867 22 O 4.819676 4.336152 3.472165 3.352442 4.527815 23 O 3.689484 3.346705 3.347897 3.689535 4.538348 6 7 8 9 10 6 C 0.000000 7 H 2.177430 0.000000 8 H 2.974901 2.591475 0.000000 9 H 3.460890 4.214134 2.263773 0.000000 10 H 3.392125 4.879618 4.215362 2.592253 0.000000 11 H 2.167022 4.312225 4.487784 3.798799 2.514417 12 H 1.099436 2.514248 3.800003 4.485430 4.312357 13 H 3.840547 4.170144 2.902337 1.801038 2.492014 14 H 3.401691 2.492493 1.801178 2.903403 4.168365 15 C 3.783937 2.948767 3.966995 4.572748 4.451756 16 C 2.622284 2.538665 3.868136 4.264923 3.659369 17 C 2.974768 3.659267 4.264542 3.868942 2.538639 18 C 4.180563 4.451688 4.571548 3.968774 2.948483 19 H 2.663381 2.518381 4.451852 5.088418 4.407904 20 H 3.287646 4.407601 5.088269 4.452044 2.517973 21 O 4.528099 3.103075 4.296998 5.340900 5.592958 22 O 5.162681 5.592851 5.339753 4.299239 3.102652 23 O 4.538387 4.100103 4.390318 4.392260 4.099988 11 12 13 14 15 11 H 0.000000 12 H 2.515358 0.000000 13 H 4.315261 4.937990 0.000000 14 H 4.937104 4.315089 2.289394 0.000000 15 C 5.093869 4.496198 3.329986 2.418638 0.000000 16 C 3.770115 3.261174 3.400209 2.878116 1.488343 17 C 3.260801 3.770312 2.880949 3.397004 2.336659 18 C 4.495807 5.093963 2.421803 3.326229 2.279572 19 H 3.910104 2.923241 4.434244 3.674364 2.245013 20 H 2.922237 3.910014 3.676424 4.431112 3.339831 21 O 6.114943 5.121831 4.176208 2.694636 1.220972 22 O 5.121416 6.114967 2.696759 4.172620 3.406762 23 O 5.414131 5.414347 2.763276 2.759528 1.409443 16 17 18 19 20 16 C 0.000000 17 C 1.423442 0.000000 18 C 2.336659 1.488324 0.000000 19 H 1.093906 2.239249 3.339733 0.000000 20 H 2.239271 1.093908 2.245139 2.681985 0.000000 21 O 2.501816 3.546192 3.406793 2.931221 4.527033 22 O 3.546186 2.501812 1.220961 4.526927 2.931373 23 O 2.364069 2.364065 1.409460 3.335973 3.336116 21 22 23 21 O 0.000000 22 O 4.437401 0.000000 23 O 2.233716 2.233692 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2224426 0.8834029 0.6766872 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8051541844 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.513705369008E-01 A.U. after 16 cycles Convg = 0.7573D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.58D-01 Max=4.92D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.96D-02 Max=3.11D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.49D-03 Max=1.14D-01 LinEq1: Iter= 3 NonCon= 72 RMS=2.79D-03 Max=4.74D-02 LinEq1: Iter= 4 NonCon= 72 RMS=5.75D-04 Max=6.39D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.07D-05 Max=1.08D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.33D-05 Max=1.54D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.15D-06 Max=2.20D-05 LinEq1: Iter= 8 NonCon= 55 RMS=3.02D-07 Max=2.30D-06 LinEq1: Iter= 9 NonCon= 8 RMS=5.06D-08 Max=6.00D-07 LinEq1: Iter= 10 NonCon= 0 RMS=8.73D-09 Max=7.38D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 102.11 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010464008 0.002016155 -0.005066558 2 6 -0.000101673 -0.000111638 0.000110240 3 6 -0.000085159 0.000127719 0.000124761 4 6 0.010431734 -0.002010391 -0.005047948 5 6 -0.001876206 -0.002278201 -0.001811819 6 6 -0.001888039 0.002285552 -0.001814678 7 1 0.000018991 0.000073350 -0.000016000 8 1 -0.000170154 -0.000116949 -0.000146591 9 1 -0.000176869 0.000121056 -0.000161482 10 1 0.000015378 -0.000083600 -0.000022698 11 1 -0.000568500 0.000104696 0.000571278 12 1 -0.000564775 -0.000106044 0.000566366 13 1 -0.000047647 0.000007744 0.000228603 14 1 -0.000062918 -0.000035161 0.000288231 15 6 -0.000373752 -0.000080715 -0.000188942 16 6 -0.008123880 -0.004950747 0.007120058 17 6 -0.008148022 0.004954824 0.007150367 18 6 -0.000380782 0.000063206 -0.000179435 19 1 0.000826591 0.000603337 -0.000225891 20 1 0.000857290 -0.000604760 -0.000234516 21 8 0.000240096 0.000295633 -0.000099140 22 8 0.000237853 -0.000276817 -0.000089619 23 8 -0.000523565 0.000001751 -0.001054586 ------------------------------------------------------------------- Cartesian Forces: Max 0.010464008 RMS 0.002926387 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26543 NET REACTION COORDINATE UP TO THIS POINT = 0.26543 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.400862 -1.347859 0.125583 2 6 0 -1.030835 -0.761186 1.447247 3 6 0 -1.032256 0.761142 1.447421 4 6 0 -1.401515 1.347338 0.125326 5 6 0 -2.376885 0.688227 -0.661201 6 6 0 -2.376666 -0.689338 -0.660900 7 1 0 -1.273202 -2.439617 0.034506 8 1 0 -1.763072 -1.134257 2.215581 9 1 0 -1.766419 1.132654 2.214677 10 1 0 -1.274115 2.439099 0.033978 11 1 0 -2.998362 1.259754 -1.365088 12 1 0 -2.998136 -1.261348 -1.364404 13 1 0 -0.023247 1.145273 1.761850 14 1 0 -0.020664 -1.143482 1.760215 15 6 0 1.358872 -1.139536 -0.231694 16 6 0 0.201261 -0.719052 -1.068181 17 6 0 0.200884 0.718812 -1.068269 18 6 0 1.358213 1.140024 -0.231794 19 1 0 -0.100882 -1.334079 -1.921902 20 1 0 -0.101646 1.333569 -1.922061 21 8 0 1.821195 -2.218080 0.106572 22 8 0 1.819979 2.218851 0.106322 23 8 0 2.011473 0.000454 0.278441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492616 0.000000 3 C 2.516150 1.522329 0.000000 4 C 2.695198 2.516099 1.492619 0.000000 5 C 2.391087 2.891056 2.501925 1.415768 0.000000 6 C 1.415769 2.502141 2.890735 2.391051 1.377565 7 H 1.102963 2.207195 3.507028 3.790217 3.389031 8 H 2.131880 1.125028 2.171796 3.264690 3.460359 9 H 3.263571 2.171788 1.125032 2.131814 2.973358 10 H 3.790186 3.506899 2.207228 1.102958 2.182871 11 H 3.402023 3.983038 3.467621 2.186076 1.099243 12 H 2.186054 3.467826 3.982651 3.402020 2.163629 13 H 3.284950 2.179173 1.124509 2.149107 3.408765 14 H 2.149125 1.124520 2.179163 3.283869 3.843201 15 C 2.790551 2.944943 3.485613 3.732525 4.181038 16 C 2.094581 2.801288 3.168721 2.874599 2.965284 17 C 2.874370 3.167862 2.801985 2.094611 2.609891 18 C 3.732262 3.484441 2.945787 2.790450 3.786749 19 H 2.425352 3.541777 4.075506 3.615631 3.295342 20 H 3.615366 4.074755 3.542191 2.425210 2.680102 21 O 3.337558 3.471890 4.337721 4.806081 5.163329 22 O 4.805788 4.336570 3.472565 3.337351 4.532721 23 O 3.672240 3.346915 3.348052 3.672333 4.540226 6 7 8 9 10 6 C 0.000000 7 H 2.182819 0.000000 8 H 2.974659 2.588633 0.000000 9 H 3.458469 4.213969 2.266914 0.000000 10 H 3.389040 4.878716 4.215132 2.589326 0.000000 11 H 2.163642 4.315135 4.480895 3.787949 2.514213 12 H 1.099244 2.514093 3.789172 4.478638 4.315209 13 H 3.843709 4.171036 2.903294 1.801071 2.494834 14 H 3.408636 2.495374 1.800952 2.904306 4.169643 15 C 3.786970 2.947692 3.966826 4.573294 4.450824 16 C 2.610071 2.519981 3.848908 4.251792 3.655873 17 C 2.965232 3.655779 4.251430 3.849582 2.519912 18 C 4.180912 4.450741 4.572135 3.968450 2.947436 19 H 2.680487 2.534577 4.463358 5.096084 4.408947 20 H 3.295208 4.408814 5.096134 4.463680 2.534358 21 O 4.533002 3.103154 4.297622 5.342518 5.592453 22 O 5.163141 5.592338 5.341400 4.299678 3.102767 23 O 4.540258 4.099091 4.391727 4.393558 4.099005 11 12 13 14 15 11 H 0.000000 12 H 2.521102 0.000000 13 H 4.317656 4.941179 0.000000 14 H 4.940623 4.317694 2.288757 0.000000 15 C 5.101634 4.503487 3.332390 2.422981 0.000000 16 C 3.773781 3.258524 3.396349 2.868661 1.488818 17 C 3.258204 3.773918 2.870832 3.393751 2.343982 18 C 4.503159 5.101683 2.425506 3.329235 2.279560 19 H 3.928537 2.951300 4.441086 3.687920 2.241771 20 H 2.950700 3.928643 3.689553 4.438638 3.332673 21 O 6.122846 5.128846 4.177805 2.698470 1.221238 22 O 5.128481 6.122830 2.700153 4.174759 3.406704 23 O 5.420838 5.421003 2.766080 2.762938 1.409150 16 17 18 19 20 16 C 0.000000 17 C 1.437864 0.000000 18 C 2.343981 1.488798 0.000000 19 H 1.094710 2.243684 3.332659 0.000000 20 H 2.243684 1.094720 2.241796 2.667649 0.000000 21 O 2.500263 3.554011 3.406715 2.930963 4.519611 22 O 3.554008 2.500249 1.221235 4.519592 2.930990 23 O 2.368111 2.368101 1.409152 3.329345 3.329367 21 22 23 21 O 0.000000 22 O 4.436930 0.000000 23 O 2.233302 2.233289 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2246506 0.8855442 0.6775880 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.0014976577 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.542305190635E-01 A.U. after 14 cycles Convg = 0.4039D-08 -V/T = 0.9988 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.78D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.72D-02 Max=2.46D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.00D-03 Max=1.00D-01 LinEq1: Iter= 3 NonCon= 72 RMS=2.27D-03 Max=3.54D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.84D-04 Max=6.50D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.36D-05 Max=9.55D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.24D-05 Max=1.34D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.00D-06 Max=2.03D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.87D-07 Max=2.25D-06 LinEq1: Iter= 9 NonCon= 8 RMS=4.92D-08 Max=5.86D-07 LinEq1: Iter= 10 NonCon= 0 RMS=8.42D-09 Max=7.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 101.32 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020330923 0.004631471 -0.010384569 2 6 -0.000325003 -0.000111719 0.000158389 3 6 -0.000287880 0.000108357 0.000128228 4 6 0.020311982 -0.004625615 -0.010383065 5 6 -0.003311355 -0.004528115 -0.002984234 6 6 -0.003301532 0.004521353 -0.002984482 7 1 0.000031627 0.000160622 -0.000142374 8 1 -0.000325937 -0.000141421 -0.000447243 9 1 -0.000314335 0.000147595 -0.000445974 10 1 0.000029322 -0.000160169 -0.000143542 11 1 -0.001001043 0.000267009 0.001125793 12 1 -0.000997233 -0.000267960 0.001123665 13 1 -0.000103105 -0.000083875 0.000397879 14 1 -0.000113087 0.000077746 0.000413006 15 6 -0.000755283 -0.000089682 -0.000289262 16 6 -0.016104600 -0.008538604 0.014465198 17 6 -0.016110756 0.008543808 0.014471411 18 6 -0.000752596 0.000087770 -0.000277338 19 1 0.001478025 0.000927970 -0.000663387 20 1 0.001487454 -0.000929889 -0.000660597 21 8 0.000547707 0.000453938 -0.000157817 22 8 0.000543070 -0.000448184 -0.000150734 23 8 -0.000956363 -0.000002407 -0.002168953 ------------------------------------------------------------------- Cartesian Forces: Max 0.020330923 RMS 0.005735138 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26537 NET REACTION COORDINATE UP TO THIS POINT = 0.53079 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.384054 -1.343968 0.116941 2 6 0 -1.031088 -0.761257 1.447281 3 6 0 -1.032482 0.761211 1.447433 4 6 0 -1.384719 1.343452 0.116686 5 6 0 -2.379556 0.684430 -0.663587 6 6 0 -2.379330 -0.685547 -0.663287 7 1 0 -1.272720 -2.438549 0.033037 8 1 0 -1.766435 -1.135741 2.211043 9 1 0 -1.769682 1.134187 2.210149 10 1 0 -1.273654 2.438034 0.032501 11 1 0 -3.008694 1.262874 -1.354378 12 1 0 -3.008432 -1.264475 -1.353708 13 1 0 -0.024194 1.144463 1.765790 14 1 0 -0.021681 -1.142719 1.764271 15 6 0 1.358198 -1.139561 -0.231874 16 6 0 0.187997 -0.725857 -1.055986 17 6 0 0.187617 0.725618 -1.056068 18 6 0 1.357541 1.140048 -0.231967 19 1 0 -0.087562 -1.326473 -1.930123 20 1 0 -0.088272 1.325972 -1.930286 21 8 0 1.821561 -2.217822 0.106468 22 8 0 1.820343 2.218596 0.106221 23 8 0 2.010908 0.000453 0.277059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494638 0.000000 3 C 2.515072 1.522468 0.000000 4 C 2.687420 2.515022 1.494645 0.000000 5 C 2.390533 2.892082 2.505376 1.425776 0.000000 6 C 1.425780 2.505591 2.891755 2.390490 1.369976 7 H 1.103424 2.207212 3.506664 3.784583 3.385760 8 H 2.138887 1.124413 2.172605 3.267787 3.457229 9 H 3.266723 2.172601 1.124416 2.138826 2.971967 10 H 3.784555 3.506551 2.207245 1.103419 2.186936 11 H 3.405857 3.982126 3.465144 2.192673 1.098911 12 H 2.192654 3.465351 3.981730 3.405846 2.161014 13 H 3.280276 2.178773 1.124668 2.147131 3.414855 14 H 2.147151 1.124677 2.178773 3.279246 3.846107 15 C 2.771895 2.944718 3.485449 3.716240 4.181403 16 C 2.056493 2.784559 3.157221 2.851427 2.955540 17 C 2.851191 3.156390 2.785215 2.056529 2.597329 18 C 3.715968 3.484306 2.945524 2.771809 3.789430 19 H 2.423153 3.551981 4.081566 3.605626 3.301678 20 H 3.605381 4.080856 3.552389 2.423050 2.695568 21 O 3.322604 3.472315 4.338016 4.791973 5.163859 22 O 4.791673 4.336891 3.472957 3.322410 4.537116 23 O 3.654979 3.347142 3.348245 3.655085 4.541895 6 7 8 9 10 6 C 0.000000 7 H 2.186886 0.000000 8 H 2.973229 2.585493 0.000000 9 H 3.455393 4.213221 2.269930 0.000000 10 H 3.385764 4.876584 4.214350 2.586157 0.000000 11 H 2.161030 4.317298 4.473118 3.775919 2.512927 12 H 1.098913 2.512809 3.777113 4.470924 4.317361 13 H 3.846559 4.171238 2.903960 1.801191 2.497752 14 H 3.414755 2.498289 1.801061 2.904930 4.169923 15 C 3.789639 2.946062 3.966257 4.573515 4.449239 16 C 2.597500 2.500596 3.829006 4.237913 3.651224 17 C 2.955483 3.651122 4.237569 3.829637 2.500533 18 C 4.181272 4.449142 4.572389 3.967806 2.945827 19 H 2.695897 2.548590 4.472611 5.101591 4.407972 20 H 3.301581 4.407854 5.101653 4.472932 2.548400 21 O 4.537386 3.103013 4.298122 5.344012 5.591317 22 O 5.163665 5.591189 5.342923 4.300085 3.102644 23 O 4.541919 4.097620 4.393125 4.394889 4.097555 11 12 13 14 15 11 H 0.000000 12 H 2.527350 0.000000 13 H 4.319341 4.943676 0.000000 14 H 4.943187 4.319410 2.287184 0.000000 15 C 5.108959 4.510164 3.334432 2.426658 0.000000 16 C 3.776629 3.255135 3.391982 2.858599 1.489860 17 C 3.254849 3.776744 2.860626 3.389514 2.351266 18 C 4.509868 5.108988 2.429042 3.331403 2.279609 19 H 3.945784 2.977848 4.446270 3.699548 2.238127 20 H 2.977334 3.945908 3.701085 4.443942 3.325016 21 O 6.130309 5.135155 4.179129 2.702165 1.221404 22 O 5.134818 6.130273 2.703746 4.176196 3.406626 23 O 5.426942 5.427082 2.768884 2.765873 1.408784 16 17 18 19 20 16 C 0.000000 17 C 1.451476 0.000000 18 C 2.351265 1.489838 0.000000 19 H 1.095805 2.247393 3.325024 0.000000 20 H 2.247383 1.095808 2.238131 2.652445 0.000000 21 O 2.499157 3.561615 3.406633 2.930351 4.511574 22 O 3.561612 2.499138 1.221401 4.511575 2.930350 23 O 2.372243 2.372231 1.408784 3.322042 3.322037 21 22 23 21 O 0.000000 22 O 4.436418 0.000000 23 O 2.232867 2.232859 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2270966 0.8877845 0.6785226 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.2285777853 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.587624189665E-01 A.U. after 13 cycles Convg = 0.9098D-08 -V/T = 0.9988 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.43D-01 Max=4.49D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.49D-02 Max=2.41D-01 LinEq1: Iter= 2 NonCon= 72 RMS=8.25D-03 Max=8.46D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.82D-03 Max=2.21D-02 LinEq1: Iter= 4 NonCon= 72 RMS=3.62D-04 Max=5.12D-03 LinEq1: Iter= 5 NonCon= 72 RMS=6.17D-05 Max=6.73D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.05D-05 Max=9.96D-05 LinEq1: Iter= 7 NonCon= 72 RMS=1.64D-06 Max=1.73D-05 LinEq1: Iter= 8 NonCon= 41 RMS=2.28D-07 Max=1.38D-06 LinEq1: Iter= 9 NonCon= 4 RMS=3.95D-08 Max=4.42D-07 LinEq1: Iter= 10 NonCon= 0 RMS=7.42D-09 Max=7.29D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 99.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.028203280 0.006885829 -0.015180501 2 6 -0.000327289 -0.000109748 -0.000128537 3 6 -0.000286177 0.000107210 -0.000161977 4 6 0.028188341 -0.006878519 -0.015177785 5 6 -0.004104322 -0.005240739 -0.003723954 6 6 -0.004091508 0.005231705 -0.003726065 7 1 0.000094492 0.000242224 -0.000228114 8 1 -0.000495718 -0.000223213 -0.000712481 9 1 -0.000483562 0.000228905 -0.000711364 10 1 0.000091982 -0.000241877 -0.000228718 11 1 -0.001425633 0.000421761 0.001606868 12 1 -0.001421136 -0.000422748 0.001604998 13 1 -0.000153675 -0.000124272 0.000585255 14 1 -0.000161257 0.000119587 0.000597505 15 6 -0.001229428 -0.000115305 -0.000055190 16 6 -0.022659929 -0.011028184 0.020620402 17 6 -0.022662328 0.011029251 0.020626538 18 6 -0.001225476 0.000114058 -0.000045048 19 1 0.001843210 0.001252126 -0.000812690 20 1 0.001848123 -0.001250613 -0.000812494 21 8 0.000855304 0.000664877 -0.000314832 22 8 0.000851990 -0.000659404 -0.000306875 23 8 -0.001249283 -0.000002911 -0.003314941 ------------------------------------------------------------------- Cartesian Forces: Max 0.028203280 RMS 0.008007713 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26537 NET REACTION COORDINATE UP TO THIS POINT = 0.79617 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.367357 -1.339799 0.107813 2 6 0 -1.031237 -0.761307 1.447073 3 6 0 -1.032608 0.761260 1.447206 4 6 0 -1.368030 1.339287 0.107559 5 6 0 -2.381867 0.681431 -0.665686 6 6 0 -2.381634 -0.682553 -0.665388 7 1 0 -1.271754 -2.437016 0.031289 8 1 0 -1.770129 -1.137403 2.205695 9 1 0 -1.773298 1.135884 2.204806 10 1 0 -1.272704 2.436504 0.030750 11 1 0 -3.019038 1.266153 -1.343116 12 1 0 -3.018745 -1.267760 -1.342458 13 1 0 -0.025291 1.143630 1.770006 14 1 0 -0.022822 -1.141914 1.768562 15 6 0 1.357389 -1.139611 -0.231786 16 6 0 0.174561 -0.732126 -1.043560 17 6 0 0.174180 0.731888 -1.043639 18 6 0 1.356734 1.140098 -0.231873 19 1 0 -0.075667 -1.318448 -1.936436 20 1 0 -0.076351 1.317959 -1.936598 21 8 0 1.821965 -2.217522 0.106301 22 8 0 1.820746 2.218298 0.106058 23 8 0 2.010377 0.000451 0.275515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497080 0.000000 3 C 2.514057 1.522567 0.000000 4 C 2.679086 2.514005 1.497090 0.000000 5 C 2.390168 2.892999 2.508224 1.434764 0.000000 6 C 1.434771 2.508439 2.892666 2.390120 1.363984 7 H 1.104029 2.206875 3.505850 3.778300 3.382726 8 H 2.145764 1.123796 2.173514 3.270758 3.453579 9 H 3.269737 2.173511 1.123798 2.145708 2.969278 10 H 3.778275 3.505748 2.206907 1.104025 2.189873 11 H 3.409432 3.980842 3.462184 2.199007 1.098544 12 H 2.198990 3.462393 3.980438 3.409414 2.159393 13 H 3.275890 2.178302 1.124765 2.145917 3.420479 14 H 2.145932 1.124774 2.178303 3.274885 3.849057 15 C 2.753116 2.944013 3.484883 3.699730 4.181687 16 C 2.018028 2.767318 3.145055 2.827617 2.945549 17 C 2.827378 3.144250 2.767943 2.018069 2.584333 18 C 3.699453 3.483764 2.944789 2.753040 3.791532 19 H 2.418237 3.559726 4.085334 3.593281 3.306490 20 H 3.593048 4.084652 3.560123 2.418154 2.708467 21 O 3.307896 3.472606 4.338174 4.777757 5.164504 22 O 4.777453 4.337069 3.473222 3.307711 4.540871 23 O 3.637786 3.347274 3.348350 3.637901 4.543281 6 7 8 9 10 6 C 0.000000 7 H 2.189825 0.000000 8 H 2.970513 2.581746 0.000000 9 H 3.451782 4.212047 2.273290 0.000000 10 H 3.382727 4.873520 4.213150 2.582388 0.000000 11 H 2.159411 4.319196 4.464406 3.762525 2.511356 12 H 1.098546 2.511238 3.763699 4.462256 4.319251 13 H 3.849473 4.171072 2.904720 1.801288 2.500515 14 H 3.420397 2.501048 1.801162 2.905656 4.169805 15 C 3.791728 2.943614 3.965184 4.573408 4.446900 16 C 2.584493 2.480681 3.808376 4.223210 3.645399 17 C 2.945488 3.645291 4.222885 3.808974 2.480625 18 C 4.181553 4.446791 4.572311 3.966677 2.943397 19 H 2.708765 2.560031 4.478976 5.104467 4.404813 20 H 3.306411 4.404703 5.104536 4.479287 2.559856 21 O 4.541132 3.102403 4.298518 5.345557 5.589512 22 O 5.164306 5.589374 5.344492 4.300408 3.102051 23 O 4.543298 4.095520 4.394603 4.396313 4.095471 11 12 13 14 15 11 H 0.000000 12 H 2.533913 0.000000 13 H 4.320771 4.946009 0.000000 14 H 4.945567 4.320861 2.285546 0.000000 15 C 5.116236 4.516699 3.336490 2.430305 0.000000 16 C 3.779144 3.251684 3.387411 2.848669 1.491343 17 C 3.251426 3.779240 2.850600 3.385028 2.358304 18 C 4.516429 5.116249 2.432597 3.333541 2.279710 19 H 3.961770 3.002846 4.449953 3.709578 2.234159 20 H 3.002385 3.961897 3.711053 4.447702 3.316873 21 O 6.137761 5.141345 4.180624 2.706157 1.221485 22 O 5.141030 6.137709 2.707672 4.177761 3.406522 23 O 5.432954 5.433072 2.772058 2.769132 1.408365 16 17 18 19 20 16 C 0.000000 17 C 1.464014 0.000000 18 C 2.358303 1.491319 0.000000 19 H 1.097094 2.250197 3.316890 0.000000 20 H 2.250183 1.097097 2.234156 2.636407 0.000000 21 O 2.498503 3.568834 3.406525 2.929525 4.502962 22 O 3.568830 2.498479 1.221482 4.502969 2.929510 23 O 2.376310 2.376296 1.408363 3.314182 3.314167 21 22 23 21 O 0.000000 22 O 4.435820 0.000000 23 O 2.232384 2.232380 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2297827 0.8901529 0.6794893 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.4852255367 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.645851947713E-01 A.U. after 13 cycles Convg = 0.7397D-08 -V/T = 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.37D-01 Max=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.31D-02 Max=2.37D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.41D-03 Max=6.87D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.56D-03 Max=1.46D-02 LinEq1: Iter= 4 NonCon= 72 RMS=2.70D-04 Max=2.84D-03 LinEq1: Iter= 5 NonCon= 72 RMS=4.75D-05 Max=5.20D-04 LinEq1: Iter= 6 NonCon= 72 RMS=7.99D-06 Max=7.86D-05 LinEq1: Iter= 7 NonCon= 68 RMS=1.22D-06 Max=1.31D-05 LinEq1: Iter= 8 NonCon= 33 RMS=1.60D-07 Max=1.29D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.44D-08 Max=2.11D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.21D-09 Max=2.11D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 98.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.033919192 0.008833705 -0.019249636 2 6 -0.000171140 -0.000093352 -0.000697767 3 6 -0.000129140 0.000091420 -0.000732555 4 6 0.033906336 -0.008825666 -0.019245572 5 6 -0.004276872 -0.005058295 -0.003963525 6 6 -0.004262311 0.005048395 -0.003967129 7 1 0.000211221 0.000346771 -0.000325005 8 1 -0.000658660 -0.000298061 -0.001001491 9 1 -0.000646608 0.000303322 -0.001000886 10 1 0.000208646 -0.000346389 -0.000325429 11 1 -0.001732716 0.000542800 0.002019592 12 1 -0.001727907 -0.000543879 0.002017693 13 1 -0.000209959 -0.000143750 0.000751424 14 1 -0.000216717 0.000139736 0.000762848 15 6 -0.001833048 -0.000145121 0.000480713 16 6 -0.027669241 -0.012265795 0.025502371 17 6 -0.027670384 0.012265622 0.025506792 18 6 -0.001828209 0.000144125 0.000489353 19 1 0.001938764 0.001515127 -0.000732421 20 1 0.001942398 -0.001513109 -0.000731971 21 8 0.001153692 0.000891843 -0.000556476 22 8 0.001151521 -0.000886416 -0.000547818 23 8 -0.001398857 -0.000003033 -0.004453108 ------------------------------------------------------------------- Cartesian Forces: Max 0.033919192 RMS 0.009718357 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26537 NET REACTION COORDINATE UP TO THIS POINT = 1.06154 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.350818 -1.335380 0.098248 2 6 0 -1.031264 -0.761340 1.446583 3 6 0 -1.032616 0.761292 1.446700 4 6 0 -1.351496 1.334872 0.097997 5 6 0 -2.383808 0.679113 -0.667498 6 6 0 -2.383567 -0.680239 -0.667203 7 1 0 -1.270180 -2.435039 0.029220 8 1 0 -1.774167 -1.139209 2.199489 9 1 0 -1.777270 1.137718 2.198602 10 1 0 -1.271144 2.434529 0.028679 11 1 0 -3.029282 1.269531 -1.331359 12 1 0 -3.028962 -1.271144 -1.330711 13 1 0 -0.026554 1.142855 1.774477 14 1 0 -0.024121 -1.141160 1.773094 15 6 0 1.356393 -1.139676 -0.231411 16 6 0 0.161018 -0.737846 -1.030907 17 6 0 0.160637 0.737607 -1.030984 18 6 0 1.355741 1.140162 -0.231495 19 1 0 -0.065442 -1.310168 -1.940797 20 1 0 -0.066107 1.309691 -1.940957 21 8 0 1.822410 -2.217181 0.106062 22 8 0 1.821190 2.217959 0.105822 23 8 0 2.009890 0.000450 0.273801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499881 0.000000 3 C 2.513088 1.522633 0.000000 4 C 2.670252 2.513034 1.499893 0.000000 5 C 2.389899 2.893721 2.510440 1.442800 0.000000 6 C 1.442808 2.510656 2.893383 2.389848 1.359352 7 H 1.104770 2.206188 3.504600 3.771415 3.379871 8 H 2.152422 1.123191 2.174511 3.273530 3.449286 9 H 3.272547 2.174507 1.123193 2.152370 2.965255 10 H 3.771393 3.504508 2.206219 1.104766 2.191842 11 H 3.412709 3.979130 3.458698 2.205060 1.098154 12 H 2.205043 3.458910 3.978719 3.412685 2.158605 13 H 3.271860 2.177823 1.124805 2.145443 3.425631 14 H 2.145450 1.124815 2.177824 3.270873 3.852013 15 C 2.734222 2.942738 3.483834 3.683009 4.181778 16 C 1.979314 2.749554 3.132206 2.803263 2.935298 17 C 2.803023 3.131423 2.750152 1.979361 2.570942 18 C 3.682730 3.482736 2.943490 2.734156 3.793006 19 H 2.410504 3.564880 4.086748 3.578666 3.309584 20 H 3.578441 4.086089 3.565263 2.410433 2.718650 21 O 3.293479 3.472740 4.338178 4.763488 5.165189 22 O 4.763183 4.337091 3.473333 3.293302 4.544015 23 O 3.620720 3.347291 3.348345 3.620842 4.544359 6 7 8 9 10 6 C 0.000000 7 H 2.191794 0.000000 8 H 2.966470 2.577450 0.000000 9 H 3.447521 4.210458 2.276930 0.000000 10 H 3.379870 4.869569 4.211539 2.578071 0.000000 11 H 2.158624 4.320817 4.454687 3.747737 2.509576 12 H 1.098156 2.509458 3.748897 4.452572 4.320866 13 H 3.852399 4.170594 2.905616 1.801364 2.503045 14 H 3.425563 2.503575 1.801243 2.906522 4.169365 15 C 3.793191 2.940201 3.963544 4.572891 4.443708 16 C 2.571092 2.460216 3.787017 4.207663 3.638375 17 C 2.935234 3.638263 4.207359 3.787585 2.460168 18 C 4.181642 4.443591 4.571821 3.964989 2.940000 19 H 2.718926 2.568598 4.482292 5.104618 4.399467 20 H 3.309515 4.399363 5.104692 4.482588 2.568431 21 O 4.544268 3.101206 4.298817 5.347127 5.586991 22 O 5.164988 5.586844 5.346084 4.300647 3.100867 23 O 4.544369 4.092711 4.396156 4.397819 4.092677 11 12 13 14 15 11 H 0.000000 12 H 2.540676 0.000000 13 H 4.321878 4.948134 0.000000 14 H 4.947732 4.321987 2.284016 0.000000 15 C 5.123310 4.522951 3.338574 2.433899 0.000000 16 C 3.781250 3.248117 3.382662 2.838902 1.493179 17 C 3.247884 3.781330 2.840754 3.380349 2.365025 18 C 4.522705 5.123309 2.436118 3.335690 2.279838 19 H 3.976256 3.025918 4.452201 3.717964 2.229951 20 H 3.025496 3.976383 3.719388 4.450012 3.308392 21 O 6.145100 5.147340 4.182358 2.710442 1.221506 22 O 5.147045 6.145034 2.711903 4.179551 3.406387 23 O 5.438782 5.438882 2.775648 2.772788 1.407901 16 17 18 19 20 16 C 0.000000 17 C 1.475453 0.000000 18 C 2.365024 1.493154 0.000000 19 H 1.098516 2.252167 3.308412 0.000000 20 H 2.252151 1.098519 2.229944 2.619860 0.000000 21 O 2.498270 3.575631 3.406388 2.928529 4.493953 22 O 3.575626 2.498240 1.221504 4.493964 2.928505 23 O 2.380267 2.380252 1.407898 3.305929 3.305908 21 22 23 21 O 0.000000 22 O 4.435141 0.000000 23 O 2.231855 2.231853 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2327255 0.8926601 0.6804937 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.7731761632 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.713733334296E-01 A.U. after 13 cycles Convg = 0.4119D-08 -V/T = 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.32D-01 Max=3.79D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.18D-02 Max=2.32D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.56D-03 Max=6.03D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.41D-03 Max=1.32D-02 LinEq1: Iter= 4 NonCon= 72 RMS=2.30D-04 Max=1.96D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.94D-05 Max=3.90D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.50D-06 Max=4.62D-05 LinEq1: Iter= 7 NonCon= 68 RMS=9.85D-07 Max=7.83D-06 LinEq1: Iter= 8 NonCon= 27 RMS=1.23D-07 Max=7.75D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.68D-08 Max=1.85D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.76D-09 Max=3.91D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 96.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.038016379 0.010514278 -0.022661403 2 6 0.000087013 -0.000067879 -0.001471665 3 6 0.000129150 0.000066292 -0.001507256 4 6 0.038004825 -0.010505681 -0.022656162 5 6 -0.004031416 -0.004453945 -0.003855854 6 6 -0.004015513 0.004443632 -0.003860542 7 1 0.000365301 0.000460074 -0.000433677 8 1 -0.000810728 -0.000360333 -0.001298310 9 1 -0.000798761 0.000365207 -0.001298106 10 1 0.000362737 -0.000459669 -0.000433998 11 1 -0.001935331 0.000634316 0.002363965 12 1 -0.001930375 -0.000635452 0.002362046 13 1 -0.000269260 -0.000144184 0.000892297 14 1 -0.000275452 0.000140568 0.000903417 15 6 -0.002550437 -0.000167578 0.001203803 16 6 -0.031454345 -0.012650964 0.029407096 17 6 -0.031454557 0.012650064 0.029410243 18 6 -0.002544814 0.000166700 0.001211189 19 1 0.001842356 0.001710293 -0.000510870 20 1 0.001845384 -0.001708123 -0.000510253 21 8 0.001430200 0.001117092 -0.000856637 22 8 0.001429048 -0.001111701 -0.000847400 23 8 -0.001441405 -0.000003006 -0.005551922 ------------------------------------------------------------------- Cartesian Forces: Max 0.038016379 RMS 0.011013452 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26538 NET REACTION COORDINATE UP TO THIS POINT = 1.32692 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.334460 -1.330746 0.088321 2 6 0 -1.031168 -0.761360 1.445794 3 6 0 -1.032503 0.761311 1.445897 4 6 0 -1.335143 1.330241 0.088072 5 6 0 -2.385394 0.677334 -0.669038 6 6 0 -2.385146 -0.678465 -0.668744 7 1 0 -1.267959 -2.432663 0.026805 8 1 0 -1.778526 -1.141113 2.192443 9 1 0 -1.781570 1.139644 2.191556 10 1 0 -1.268936 2.432155 0.026262 11 1 0 -3.039296 1.272960 -1.319192 12 1 0 -3.038951 -1.274579 -1.318553 13 1 0 -0.027989 1.142190 1.779145 14 1 0 -0.025585 -1.140511 1.777816 15 6 0 1.355185 -1.139745 -0.230750 16 6 0 0.147429 -0.743052 -1.018048 17 6 0 0.147048 0.742812 -1.018124 18 6 0 1.354535 1.140231 -0.230832 19 1 0 -0.056965 -1.301790 -1.943302 20 1 0 -0.057616 1.301324 -1.943459 21 8 0 1.822891 -2.216804 0.105746 22 8 0 1.821671 2.217583 0.105509 23 8 0 2.009447 0.000449 0.271923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502971 0.000000 3 C 2.512149 1.522671 0.000000 4 C 2.660987 2.512092 1.502984 0.000000 5 C 2.389653 2.894181 2.512034 1.450010 0.000000 6 C 1.450020 2.512250 2.893839 2.389598 1.355800 7 H 1.105635 2.205189 3.502961 3.764003 3.377121 8 H 2.158815 1.122604 2.175569 3.276058 3.444287 9 H 3.275108 2.175564 1.122606 2.158765 2.959954 10 H 3.763983 3.502876 2.205217 1.105631 2.193016 11 H 3.415676 3.976957 3.454666 2.210839 1.097751 12 H 2.210823 3.454881 3.976539 3.415647 2.158465 13 H 3.268205 2.177381 1.124798 2.145633 3.430312 14 H 2.145633 1.124808 2.177380 3.267231 3.854914 15 C 2.715231 2.940860 3.482271 3.666107 4.181603 16 C 1.940472 2.731290 3.118713 2.778500 2.924807 17 C 2.778260 3.117951 2.731864 1.940524 2.557227 18 C 3.665826 3.481192 2.941589 2.715174 3.793859 19 H 2.400068 3.567508 4.085919 3.561995 3.310932 20 H 3.561776 4.085279 3.567878 2.400006 2.726181 21 O 3.279370 3.472708 4.338023 4.749212 5.165848 22 O 4.748905 4.336952 3.473280 3.279200 4.546612 23 O 3.603819 3.347188 3.348221 3.603946 4.545130 6 7 8 9 10 6 C 0.000000 7 H 2.192967 0.000000 8 H 2.961152 2.572697 0.000000 9 H 3.442549 4.208483 2.280760 0.000000 10 H 3.377117 4.864819 4.209545 2.573300 0.000000 11 H 2.158484 4.322151 4.443970 3.731621 2.507620 12 H 1.097754 2.507501 3.732771 4.441885 4.322194 13 H 3.855273 4.169867 2.906658 1.801425 2.505306 14 H 3.430259 2.505832 1.801310 2.907537 4.168670 15 C 3.794034 2.935789 3.961314 4.571915 4.439655 16 C 2.557367 2.439227 3.764971 4.191317 3.630236 17 C 2.924740 3.630120 4.191032 3.765513 2.439187 18 C 4.181464 4.439530 4.570870 3.962715 2.935603 19 H 2.726438 2.574239 4.482631 5.102148 4.392085 20 H 3.310870 4.391985 5.102226 4.482912 2.574078 21 O 4.546856 3.099384 4.299025 5.348689 5.583774 22 O 5.165644 5.583619 5.347667 4.300800 3.099060 23 O 4.545133 4.089195 4.397761 4.399382 4.089173 11 12 13 14 15 11 H 0.000000 12 H 2.547539 0.000000 13 H 4.322587 4.949989 0.000000 14 H 4.949622 4.322714 2.282703 0.000000 15 C 5.130040 4.528789 3.340669 2.437389 0.000000 16 C 3.782884 3.244356 3.377750 2.829269 1.495284 17 C 3.244146 3.782951 2.831051 3.375499 2.371407 18 C 4.528564 5.130026 2.439545 3.337841 2.279976 19 H 3.989129 3.046850 4.453144 3.724744 2.225592 20 H 3.046461 3.989253 3.726121 4.451009 3.299726 21 O 6.152216 5.153050 4.184358 2.714974 1.221489 22 O 5.152774 6.152137 2.716389 4.181598 3.406219 23 O 5.444331 5.444414 2.779646 2.776844 1.407403 16 17 18 19 20 16 C 0.000000 17 C 1.485864 0.000000 18 C 2.371406 1.495257 0.000000 19 H 1.100028 2.253436 3.299750 0.000000 20 H 2.253420 1.100031 2.225582 2.603114 0.000000 21 O 2.498405 3.582019 3.406218 2.927406 4.484727 22 O 3.582014 2.498372 1.221487 4.484740 2.927375 23 O 2.384100 2.384084 1.407400 3.297440 3.297415 21 22 23 21 O 0.000000 22 O 4.434387 0.000000 23 O 2.231284 2.231286 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2359220 0.8953050 0.6815368 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.0920966423 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.789015846995E-01 A.U. after 13 cycles Convg = 0.3211D-08 -V/T = 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.28D-01 Max=3.44D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.09D-02 Max=2.27D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.75D-03 Max=5.18D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.30D-03 Max=1.18D-02 LinEq1: Iter= 4 NonCon= 72 RMS=2.14D-04 Max=1.89D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.73D-05 Max=3.85D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.17D-06 Max=5.36D-05 LinEq1: Iter= 7 NonCon= 66 RMS=9.86D-07 Max=7.97D-06 LinEq1: Iter= 8 NonCon= 25 RMS=1.32D-07 Max=1.52D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.94D-08 Max=1.67D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.93D-09 Max=3.36D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 94.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.041015162 0.011949506 -0.025507876 2 6 0.000394766 -0.000039017 -0.002367972 3 6 0.000436751 0.000037586 -0.002404042 4 6 0.041004543 -0.011940465 -0.025501756 5 6 -0.003563427 -0.003753434 -0.003556659 6 6 -0.003546478 0.003742930 -0.003562155 7 1 0.000535655 0.000570246 -0.000547530 8 1 -0.000948074 -0.000408728 -0.001589180 9 1 -0.000936143 0.000413244 -0.001589263 10 1 0.000533138 -0.000569820 -0.000547774 11 1 -0.002056386 0.000702324 0.002651195 12 1 -0.002051386 -0.000703498 0.002649279 13 1 -0.000329416 -0.000129107 0.001006807 14 1 -0.000335174 0.000125728 0.001017841 15 6 -0.003338944 -0.000176751 0.002018700 16 6 -0.034341352 -0.012581989 0.032607195 17 6 -0.034340833 0.012580710 0.032609396 18 6 -0.003332643 0.000175906 0.002025025 19 1 0.001631936 0.001847153 -0.000222947 20 1 0.001634641 -0.001844978 -0.000222269 21 8 0.001675558 0.001329743 -0.001191562 22 8 0.001675340 -0.001324382 -0.001181835 23 8 -0.001417233 -0.000002906 -0.006592621 ------------------------------------------------------------------- Cartesian Forces: Max 0.041015162 RMS 0.012024825 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26538 NET REACTION COORDINATE UP TO THIS POINT = 1.59230 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.318294 -1.325938 0.078109 2 6 0 -1.030957 -0.761367 1.444706 3 6 0 -1.032276 0.761317 1.444795 4 6 0 -1.318981 1.325436 0.077862 5 6 0 -2.386658 0.675967 -0.670328 6 6 0 -2.386404 -0.677102 -0.670036 7 1 0 -1.265122 -2.429949 0.024047 8 1 0 -1.783163 -1.143072 2.184611 9 1 0 -1.786152 1.141623 2.183723 10 1 0 -1.266110 2.429444 0.023503 11 1 0 -3.048986 1.276404 -1.306692 12 1 0 -3.048619 -1.278028 -1.306061 13 1 0 -0.029593 1.141667 1.783945 14 1 0 -0.027213 -1.140004 1.782667 15 6 0 1.353755 -1.139812 -0.229817 16 6 0 0.133846 -0.747809 -1.005005 17 6 0 0.133465 0.747569 -1.005081 18 6 0 1.353108 1.140298 -0.229896 19 1 0 -0.050177 -1.293425 -1.944143 20 1 0 -0.050817 1.292968 -1.944297 21 8 0 1.823403 -2.216394 0.105355 22 8 0 1.822182 2.217175 0.105120 23 8 0 2.009049 0.000449 0.269891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506284 0.000000 3 C 2.511229 1.522685 0.000000 4 C 2.651374 2.511168 1.506298 0.000000 5 C 2.389389 2.894343 2.513042 1.456548 0.000000 6 C 1.456560 2.513259 2.893998 2.389331 1.353069 7 H 1.106613 2.203923 3.500989 3.756157 3.374421 8 H 2.164924 1.122039 2.176662 3.278321 3.438573 9 H 3.277401 2.176657 1.122041 2.164876 2.953481 10 H 3.756141 3.500912 2.203949 1.106609 2.193561 11 H 3.418355 3.974310 3.450089 2.216374 1.097344 12 H 2.216358 3.450307 3.973887 3.418321 2.158807 13 H 3.264920 2.177005 1.124750 2.146395 3.434543 14 H 2.146388 1.124760 2.177000 3.263957 3.857708 15 C 2.696166 2.938385 3.480196 3.649060 4.181124 16 C 1.901599 2.712570 3.104645 2.753481 2.914119 17 C 2.753241 3.103905 2.713122 1.901656 2.543267 18 C 3.648777 3.479136 2.939094 2.696118 3.794131 19 H 2.387191 3.567817 4.083061 3.543558 3.310628 20 H 3.543345 4.082439 3.568173 2.387137 2.731272 21 O 3.265565 3.472512 4.337714 4.734965 5.166435 22 O 4.734656 4.336658 3.473065 3.265402 4.548734 23 O 3.587101 3.346967 3.347981 3.587235 4.545611 6 7 8 9 10 6 C 0.000000 7 H 2.193513 0.000000 8 H 2.954664 2.567578 0.000000 9 H 3.436860 4.206163 2.284697 0.000000 10 H 3.374416 4.859393 4.207208 2.568166 0.000000 11 H 2.158827 4.323204 4.432310 3.714285 2.505507 12 H 1.097346 2.505388 3.715426 4.430252 4.323243 13 H 3.858044 4.168959 2.907847 1.801478 2.507289 14 H 3.434503 2.507813 1.801368 2.908700 4.167790 15 C 3.794297 2.930430 3.958501 4.570464 4.434800 16 C 2.543396 2.417779 3.742300 4.174247 3.621138 17 C 2.914049 3.621019 4.173982 3.742817 2.417746 18 C 4.180983 4.434668 4.569444 3.959863 2.930258 19 H 2.731513 2.577121 4.480230 5.097288 4.382907 20 H 3.310572 4.382811 5.097372 4.480496 2.576966 21 O 4.548969 3.096967 4.299144 5.350213 5.579928 22 O 5.166228 5.579766 5.349211 4.300869 3.096655 23 O 4.545608 4.085030 4.399394 4.400975 4.085020 11 12 13 14 15 11 H 0.000000 12 H 2.554433 0.000000 13 H 4.322838 4.951523 0.000000 14 H 4.951190 4.322983 2.281672 0.000000 15 C 5.136331 4.534127 3.342759 2.440731 0.000000 16 C 3.784029 3.240347 3.372695 2.819729 1.497585 17 C 3.240159 3.784084 2.821447 3.370503 2.377467 18 C 4.533922 5.136305 2.442830 3.339981 2.280110 19 H 4.000403 3.065623 4.452947 3.730037 2.221156 20 H 3.065263 4.000523 3.731371 4.450862 3.291000 21 O 6.159033 5.158412 4.186625 2.719701 1.221449 22 O 5.158154 6.158943 2.721073 4.183907 3.406019 23 O 5.449532 5.449600 2.784025 2.781274 1.406881 16 17 18 19 20 16 C 0.000000 17 C 1.495379 0.000000 18 C 2.377466 1.497557 0.000000 19 H 1.101608 2.254156 3.291027 0.000000 20 H 2.254139 1.101611 2.221145 2.586393 0.000000 21 O 2.498848 3.588040 3.406016 2.926194 4.475421 22 O 3.588034 2.498810 1.221446 4.475435 2.926157 23 O 2.387811 2.387794 1.406877 3.288840 3.288812 21 22 23 21 O 0.000000 22 O 4.433569 0.000000 23 O 2.230679 2.230682 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2393537 0.8980786 0.6826160 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.4400558663 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.870136853279E-01 A.U. after 12 cycles Convg = 0.9646D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.25D-01 Max=3.10D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.03D-02 Max=2.21D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.20D-03 Max=4.33D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.20D-03 Max=1.02D-02 LinEq1: Iter= 4 NonCon= 72 RMS=2.06D-04 Max=1.73D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.72D-05 Max=3.67D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.31D-06 Max=6.62D-05 LinEq1: Iter= 7 NonCon= 60 RMS=1.08D-06 Max=8.50D-06 LinEq1: Iter= 8 NonCon= 19 RMS=1.46D-07 Max=1.67D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.08D-08 Max=1.35D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=1.70D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 92.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.043217028 0.013141410 -0.027839897 2 6 0.000715577 -0.000009808 -0.003319453 3 6 0.000757315 0.000008389 -0.003355791 4 6 0.043207265 -0.013132054 -0.027833284 5 6 -0.002996608 -0.003103318 -0.003165633 6 6 -0.002978889 0.003092723 -0.003171739 7 1 0.000705702 0.000670061 -0.000660077 8 1 -0.001068777 -0.000444099 -0.001865258 9 1 -0.001056847 0.000448284 -0.001865536 10 1 0.000703246 -0.000669617 -0.000660258 11 1 -0.002116325 0.000752827 0.002892355 12 1 -0.002111343 -0.000754027 0.002890458 13 1 -0.000388773 -0.000102766 0.001096133 14 1 -0.000394196 0.000099518 0.001107183 15 6 -0.004154150 -0.000173736 0.002861863 16 6 -0.036520665 -0.012300138 0.035248430 17 6 -0.036519706 0.012298803 0.035249997 18 6 -0.004147291 0.000172881 0.002867305 19 1 0.001366724 0.001939713 0.000082976 20 1 0.001369243 -0.001937607 0.000083654 21 8 0.001885076 0.001524932 -0.001543455 22 8 0.001885737 -0.001519603 -0.001533321 23 8 -0.001359342 -0.000002767 -0.007566651 ------------------------------------------------------------------- Cartesian Forces: Max 0.043217028 RMS 0.012822476 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26539 NET REACTION COORDINATE UP TO THIS POINT = 1.85769 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.302320 -1.320997 0.067682 2 6 0 -1.030642 -0.761363 1.443329 3 6 0 -1.031945 0.761313 1.443404 4 6 0 -1.303010 1.320500 0.067438 5 6 0 -2.387638 0.674905 -0.671396 6 6 0 -2.387378 -0.676044 -0.671107 7 1 0 -1.261727 -2.426961 0.020964 8 1 0 -1.788040 -1.145056 2.176053 9 1 0 -1.790977 1.143624 2.175163 10 1 0 -1.262726 2.426457 0.020420 11 1 0 -3.058309 1.279849 -1.293896 12 1 0 -3.057920 -1.281478 -1.293273 13 1 0 -0.031361 1.141302 1.788827 14 1 0 -0.029004 -1.139653 1.787597 15 6 0 1.352108 -1.139874 -0.228629 16 6 0 0.120310 -0.752191 -0.991801 17 6 0 0.119929 0.751950 -0.991876 18 6 0 1.351463 1.140360 -0.228706 19 1 0 -0.044924 -1.285128 -1.943547 20 1 0 -0.045553 1.284681 -1.943698 21 8 0 1.823939 -2.215955 0.104887 22 8 0 1.822719 2.216737 0.104656 23 8 0 2.008690 0.000448 0.267712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509770 0.000000 3 C 2.510325 1.522676 0.000000 4 C 2.641497 2.510261 1.509784 0.000000 5 C 2.389096 2.894196 2.513514 1.462562 0.000000 6 C 1.462574 2.513732 2.893847 2.389035 1.350950 7 H 1.107694 2.202439 3.498746 3.747976 3.371737 8 H 2.170739 1.121497 2.177773 3.280316 3.432163 9 H 3.279424 2.177766 1.121500 2.170691 2.945946 10 H 3.747961 3.498675 2.202464 1.107689 2.193620 11 H 3.420789 3.971194 3.444973 2.221701 1.096933 12 H 2.221687 3.445195 3.970765 3.420750 2.159501 13 H 3.261993 2.176710 1.124668 2.147646 3.438352 14 H 2.147633 1.124679 2.176702 3.261041 3.860366 15 C 2.677050 2.935339 3.477631 3.631907 4.180332 16 C 1.862772 2.693443 3.090083 2.728346 2.903285 17 C 2.728107 3.089362 2.693974 1.862834 2.529138 18 C 3.631624 3.476590 2.936029 2.677009 3.793877 19 H 2.372209 3.566076 4.078428 3.523654 3.308838 20 H 3.523446 4.077824 3.566419 2.372161 2.734216 21 O 3.252050 3.472160 4.337260 4.720775 5.166921 22 O 4.720466 4.336219 3.472696 3.251893 4.550452 23 O 3.570577 3.346636 3.347631 3.570715 4.545825 6 7 8 9 10 6 C 0.000000 7 H 2.193572 0.000000 8 H 2.947117 2.562166 0.000000 9 H 3.430472 4.203540 2.288681 0.000000 10 H 3.371730 4.853418 4.204570 2.562738 0.000000 11 H 2.159522 4.324003 4.419761 3.695816 2.503249 12 H 1.096936 2.503130 3.696949 4.417727 4.324037 13 H 3.860678 4.167930 2.909175 1.801530 2.509012 14 H 3.438326 2.509533 1.801426 2.910002 4.166788 15 C 3.794032 2.924213 3.955130 4.568541 4.429232 16 C 2.529256 2.395949 3.719064 4.156536 3.611257 17 C 2.903214 3.611135 4.156291 3.719558 2.395924 18 C 4.180188 4.429094 4.567545 3.956454 2.924054 19 H 2.734443 2.577537 4.475397 5.090315 4.372193 20 H 3.308787 4.372100 5.090405 4.475647 2.577386 21 O 4.550679 3.094011 4.299179 5.351675 5.575538 22 O 5.166711 5.575369 5.350693 4.300857 3.093711 23 O 4.545815 4.080297 4.401034 4.402578 4.080298 11 12 13 14 15 11 H 0.000000 12 H 2.561328 0.000000 13 H 4.322590 4.952703 0.000000 14 H 4.952401 4.322754 2.280957 0.000000 15 C 5.142143 4.538928 3.344829 2.443898 0.000000 16 C 3.784715 3.236074 3.367523 2.810245 1.500019 17 C 3.235907 3.784758 2.811902 3.365385 2.383236 18 C 4.538742 5.142107 2.445944 3.342099 2.280234 19 H 4.010193 3.082372 4.451782 3.734013 2.216696 20 H 3.082039 4.010309 3.735305 4.449745 3.282284 21 O 6.165516 5.163395 4.189149 2.724580 1.221395 22 O 5.163152 6.165416 2.725914 4.186469 3.405788 23 O 5.454353 5.454406 2.788754 2.786050 1.406339 16 17 18 19 20 16 C 0.000000 17 C 1.504141 0.000000 18 C 2.383233 1.499989 0.000000 19 H 1.103243 2.254450 3.282312 0.000000 20 H 2.254432 1.103246 2.216683 2.569809 0.000000 21 O 2.499537 3.593745 3.405784 2.924922 4.466112 22 O 3.593738 2.499495 1.221393 4.466127 2.924880 23 O 2.391406 2.391388 1.406335 3.280199 3.280169 21 22 23 21 O 0.000000 22 O 4.432692 0.000000 23 O 2.230042 2.230047 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2429965 0.9009682 0.6837263 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.8144843604 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.955808423150E-01 A.U. after 12 cycles Convg = 0.8343D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.22D-01 Max=2.77D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.98D-02 Max=2.16D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.86D-03 Max=3.72D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.09D-03 Max=9.77D-03 LinEq1: Iter= 4 NonCon= 72 RMS=2.01D-04 Max=1.58D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.77D-05 Max=3.50D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.51D-06 Max=7.13D-05 LinEq1: Iter= 7 NonCon= 54 RMS=1.12D-06 Max=8.94D-06 LinEq1: Iter= 8 NonCon= 17 RMS=1.45D-07 Max=1.52D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.96D-08 Max=1.18D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=1.49D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 91.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.044708864 0.014062728 -0.029640933 2 6 0.001025423 0.000018448 -0.004274659 3 6 0.001066905 -0.000019962 -0.004311135 4 6 0.044700127 -0.014053275 -0.029634332 5 6 -0.002398374 -0.002545738 -0.002735618 6 6 -0.002380160 0.002535087 -0.002742151 7 1 0.000864321 0.000754564 -0.000766175 8 1 -0.001172215 -0.000467806 -0.002120570 9 1 -0.001160273 0.000471691 -0.002120974 10 1 0.000861936 -0.000754112 -0.000766305 11 1 -0.002130074 0.000790292 0.003095189 12 1 -0.002125148 -0.000791510 0.003093318 13 1 -0.000446285 -0.000068935 0.001162199 14 1 -0.000451454 0.000065743 0.001173306 15 6 -0.004957276 -0.000162353 0.003693927 16 6 -0.038030076 -0.011906118 0.037347745 17 6 -0.038029116 0.011905081 0.037349076 18 6 -0.004949987 0.000161479 0.003698637 19 1 0.001086362 0.001999560 0.000377852 20 1 0.001088772 -0.001997558 0.000378504 21 8 0.002057941 0.001699893 -0.001899095 22 8 0.002059438 -0.001694590 -0.001888619 23 8 -0.001289653 -0.000002610 -0.008469187 ------------------------------------------------------------------- Cartesian Forces: Max 0.044708864 RMS 0.013418372 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26540 NET REACTION COORDINATE UP TO THIS POINT = 2.12309 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.286533 -1.315966 0.057101 2 6 0 -1.030234 -0.761350 1.441673 3 6 0 -1.031523 0.761299 1.441736 4 6 0 -1.287226 1.315472 0.056859 5 6 0 -2.388371 0.674070 -0.672271 6 6 0 -2.388104 -0.675212 -0.671984 7 1 0 -1.257835 -2.423755 0.017574 8 1 0 -1.793137 -1.147044 2.166801 9 1 0 -1.796025 1.145628 2.165908 10 1 0 -1.258843 2.423253 0.017030 11 1 0 -3.067269 1.283300 -1.280790 12 1 0 -3.066859 -1.284934 -1.280174 13 1 0 -0.033297 1.141103 1.793762 14 1 0 -0.030961 -1.139467 1.792579 15 6 0 1.350248 -1.139930 -0.227199 16 6 0 0.106858 -0.756261 -0.978450 17 6 0 0.106478 0.756020 -0.978524 18 6 0 1.349605 1.140415 -0.227275 19 1 0 -0.041005 -1.276904 -1.941737 20 1 0 -0.041625 1.276464 -1.941885 21 8 0 1.824496 -2.215489 0.104344 22 8 0 1.823277 2.216273 0.104116 23 8 0 2.008363 0.000447 0.265386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513383 0.000000 3 C 2.509437 1.522649 0.000000 4 C 2.631438 2.509371 1.513398 0.000000 5 C 2.388780 2.893739 2.513497 1.468178 0.000000 6 C 1.468192 2.513718 2.893387 2.388716 1.349282 7 H 1.108865 2.200784 3.496287 3.739549 3.369053 8 H 2.176239 1.120978 2.178887 3.282039 3.425067 9 H 3.281173 2.178879 1.120980 2.176192 2.937431 10 H 3.739537 3.496222 2.200807 1.108861 2.193311 11 H 3.423032 3.967607 3.439315 2.226856 1.096521 12 H 2.226842 3.439540 3.967172 3.422990 2.160460 13 H 3.259414 2.176505 1.124557 2.149320 3.441775 14 H 2.149302 1.124569 2.176495 3.258473 3.862872 15 C 2.657899 2.931749 3.474600 3.614686 4.179229 16 C 1.824054 2.673948 3.075093 2.703222 2.892362 17 C 2.702985 3.074391 2.674459 1.824120 2.514911 18 C 3.614403 3.473576 2.932422 2.657867 3.793147 19 H 2.355466 3.562560 4.072258 3.502551 3.305748 20 H 3.502348 4.071671 3.562890 2.355424 2.735328 21 O 3.238808 3.471665 4.336673 4.706671 5.167294 22 O 4.706362 4.335645 3.472184 3.238658 4.551829 23 O 3.554247 3.346200 3.347178 3.554389 4.545793 6 7 8 9 10 6 C 0.000000 7 H 2.193263 0.000000 8 H 2.938590 2.556504 0.000000 9 H 3.423397 4.200653 2.292674 0.000000 10 H 3.369044 4.847009 4.201667 2.557063 0.000000 11 H 2.160481 4.324587 4.406343 3.676240 2.500846 12 H 1.096524 2.500727 3.677366 4.404332 4.324617 13 H 3.863162 4.166839 2.910637 1.801589 2.510508 14 H 3.441762 2.511027 1.801490 2.911440 4.165723 15 C 3.793292 2.917227 3.951221 4.566154 4.423039 16 C 2.515020 2.373813 3.695307 4.138252 3.600754 17 C 2.892288 3.600629 4.138026 3.695777 2.373794 18 C 4.179084 4.422896 4.565183 3.952511 2.917081 19 H 2.735540 2.575819 4.468435 5.081486 4.360168 20 H 3.305700 4.360077 5.081583 4.468669 2.575674 21 O 4.552048 3.090578 4.299136 5.353067 5.570686 22 O 5.167083 5.570512 5.352104 4.300769 3.090290 23 O 4.545778 4.075073 4.402671 4.404178 4.075084 11 12 13 14 15 11 H 0.000000 12 H 2.568233 0.000000 13 H 4.321814 4.953508 0.000000 14 H 4.953237 4.321996 2.280571 0.000000 15 C 5.147479 4.543194 3.346878 2.446884 0.000000 16 C 3.785009 3.231565 3.362260 2.800793 1.502530 17 C 3.231417 3.785043 2.802392 3.360175 2.388740 18 C 4.543026 5.147433 2.448879 3.344194 2.280345 19 H 4.018677 3.097341 4.449806 3.736857 2.212235 20 H 3.097033 4.018789 3.738109 4.447815 3.273594 21 O 6.171668 5.167996 4.191925 2.729593 1.221335 22 O 5.167769 6.171558 2.730891 4.189283 3.405529 23 O 5.458792 5.458831 2.793815 2.791158 1.405780 16 17 18 19 20 16 C 0.000000 17 C 1.512281 0.000000 18 C 2.388737 1.502498 0.000000 19 H 1.104923 2.254398 3.273623 0.000000 20 H 2.254379 1.104926 2.212221 2.553368 0.000000 21 O 2.500414 3.599175 3.405523 2.923608 4.456815 22 O 3.599166 2.500369 1.221333 4.456831 2.923563 23 O 2.394882 2.394864 1.405775 3.271533 3.271501 21 22 23 21 O 0.000000 22 O 4.431762 0.000000 23 O 2.229376 2.229383 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2468280 0.9039613 0.6848620 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.2129410017 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.104467593409 A.U. after 12 cycles Convg = 0.8431D-08 -V/T = 0.9978 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.21D-01 Max=2.65D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.95D-02 Max=2.16D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.55D-03 Max=3.68D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.75D-04 Max=1.02D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.96D-04 Max=1.57D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.82D-05 Max=3.31D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.60D-06 Max=6.76D-05 LinEq1: Iter= 7 NonCon= 52 RMS=1.10D-06 Max=9.05D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.38D-07 Max=1.31D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.79D-08 Max=1.05D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.15D-09 Max=1.31D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 89.56 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.045410806 0.014652587 -0.030823493 2 6 0.001306385 0.000045017 -0.005192629 3 6 0.001347645 -0.000046704 -0.005229147 4 6 0.045403486 -0.014643389 -0.030817565 5 6 -0.001804486 -0.002078009 -0.002290194 6 6 -0.001786024 0.002067308 -0.002297027 7 1 0.001004131 0.000818826 -0.000861759 8 1 -0.001258136 -0.000480564 -0.002349595 9 1 -0.001246182 0.000484180 -0.002350075 10 1 0.001001822 -0.000818384 -0.000861853 11 1 -0.002107336 0.000817060 0.003263335 12 1 -0.002102500 -0.000818290 0.003261494 13 1 -0.000501245 -0.000030456 0.001206450 14 1 -0.000506233 0.000027261 0.001217616 15 6 -0.005713511 -0.000147168 0.004490171 16 6 -0.038776068 -0.011405313 0.038814378 17 6 -0.038775643 0.011405009 0.038815976 18 6 -0.005705933 0.000146292 0.004494320 19 1 0.000815799 0.002033473 0.000643675 20 1 0.000818130 -0.002031583 0.000644300 21 8 0.002195728 0.001851478 -0.002247832 22 8 0.002198034 -0.001846200 -0.002237088 23 8 -0.001218667 -0.000002430 -0.009293457 ------------------------------------------------------------------- Cartesian Forces: Max 0.045410806 RMS 0.013779485 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26540 NET REACTION COORDINATE UP TO THIS POINT = 2.38850 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.270935 -1.310885 0.046415 2 6 0 -1.029744 -0.761328 1.439742 3 6 0 -1.031019 0.761277 1.439792 4 6 0 -1.271630 1.310393 0.046175 5 6 0 -2.388889 0.673401 -0.672975 6 6 0 -2.388615 -0.674548 -0.672690 7 1 0 -1.253489 -2.420384 0.013882 8 1 0 -1.798464 -1.149029 2.156843 9 1 0 -1.801303 1.147627 2.155949 10 1 0 -1.254507 2.419884 0.013337 11 1 0 -3.075915 1.286778 -1.267294 12 1 0 -3.075486 -1.288417 -1.266686 13 1 0 -0.035415 1.141070 1.798751 14 1 0 -0.033098 -1.139448 1.797613 15 6 0 1.348172 -1.139980 -0.225529 16 6 0 0.093530 -0.760067 -0.964956 17 6 0 0.093150 0.759826 -0.965030 18 6 0 1.347533 1.140465 -0.225604 19 1 0 -0.038206 -1.268709 -1.938907 20 1 0 -0.038817 1.268276 -1.939053 21 8 0 1.825075 -2.214996 0.103723 22 8 0 1.823857 2.215781 0.103497 23 8 0 2.008060 0.000447 0.262900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517085 0.000000 3 C 2.508568 1.522605 0.000000 4 C 2.621278 2.508499 1.517099 0.000000 5 C 2.388458 2.892973 2.513029 1.473500 0.000000 6 C 1.473515 2.513251 2.892619 2.388391 1.347949 7 H 1.110114 2.199001 3.493663 3.730961 3.366365 8 H 2.181374 1.120481 2.180001 3.283479 3.417268 9 H 3.282636 2.179992 1.120484 2.181328 2.927961 10 H 3.730952 3.493603 2.199022 1.110109 2.192726 11 H 3.425147 3.963533 3.433084 2.231861 1.096107 12 H 2.231847 3.433312 3.963094 3.425101 2.161629 13 H 3.257188 2.176396 1.124421 2.151377 3.444849 14 H 2.151354 1.124433 2.176382 3.256258 3.865227 15 C 2.638728 2.927626 3.471113 3.597432 4.177821 16 C 1.785507 2.654113 3.059724 2.678218 2.881404 17 C 2.677983 3.059040 2.654605 1.785577 2.500657 18 C 3.597149 3.470106 2.928282 2.638703 3.791983 19 H 2.337285 3.557506 4.064742 3.480467 3.301527 20 H 3.480269 4.064171 3.557823 2.337249 2.734898 21 O 3.225830 3.471036 4.335961 4.692682 5.167552 22 O 4.692373 4.334947 3.471539 3.225686 4.552919 23 O 3.538116 3.345671 3.346631 3.538262 4.545535 6 7 8 9 10 6 C 0.000000 7 H 2.192679 0.000000 8 H 2.929108 2.550613 0.000000 9 H 3.415619 4.197529 2.296658 0.000000 10 H 3.366355 4.840269 4.198530 2.551158 0.000000 11 H 2.161650 4.325009 4.392010 3.655487 2.498294 12 H 1.096110 2.498174 3.656606 4.390020 4.325034 13 H 3.865494 4.165744 2.912238 1.801664 2.511823 14 H 3.444850 2.512340 1.801570 2.913016 4.164652 15 C 3.792119 2.909536 3.946784 4.563308 4.416292 16 C 2.500756 2.351434 3.671044 4.119434 3.589757 17 C 2.881328 3.589631 4.119226 3.671491 2.351420 18 C 4.177674 4.416143 4.562360 3.948039 2.909402 19 H 2.735097 2.572286 4.459596 5.070999 4.346995 20 H 3.301483 4.346907 5.071103 4.459815 2.572145 21 O 4.553130 3.086716 4.299026 5.354389 5.565439 22 O 5.167339 5.565260 5.353446 4.300615 3.086440 23 O 4.545515 4.069415 4.404310 4.405780 4.069435 11 12 13 14 15 11 H 0.000000 12 H 2.575195 0.000000 13 H 4.320475 4.953922 0.000000 14 H 4.953682 4.320676 2.280520 0.000000 15 C 5.152376 4.546954 3.348913 2.449697 0.000000 16 C 3.785019 3.226896 3.356937 2.791371 1.505062 17 C 3.226766 3.785043 2.792913 3.354904 2.393993 18 C 4.546803 5.152321 2.451644 3.346274 2.280445 19 H 4.026071 3.110842 4.447149 3.738759 2.207777 20 H 3.110558 4.026179 3.739970 4.445205 3.264904 21 O 6.177525 5.172240 4.194965 2.734754 1.221271 22 O 5.172028 6.177407 2.736015 4.192359 3.405241 23 O 5.462870 5.462897 2.799223 2.796611 1.405200 16 17 18 19 20 16 C 0.000000 17 C 1.519893 0.000000 18 C 2.393989 1.505029 0.000000 19 H 1.106640 2.254029 3.264934 0.000000 20 H 2.254009 1.106643 2.207761 2.536985 0.000000 21 O 2.501428 3.604354 3.405234 2.922262 4.447495 22 O 3.604344 2.501379 1.221269 4.447512 2.922213 23 O 2.398215 2.398197 1.405195 3.262808 3.262774 21 22 23 21 O 0.000000 22 O 4.430777 0.000000 23 O 2.228678 2.228687 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2508328 0.9070482 0.6860174 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.6336114981 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.113506640325 A.U. after 12 cycles Convg = 0.6948D-08 -V/T = 0.9976 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.19D-01 Max=2.54D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.92D-02 Max=2.15D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.27D-03 Max=3.77D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.57D-04 Max=1.03D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.89D-04 Max=1.55D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.84D-05 Max=3.07D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.56D-06 Max=5.55D-05 LinEq1: Iter= 7 NonCon= 52 RMS=1.07D-06 Max=8.86D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.29D-07 Max=1.09D-06 LinEq1: Iter= 9 NonCon= 1 RMS=1.62D-08 Max=9.72D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.93D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 88.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.045123425 0.014818021 -0.031238359 2 6 0.001541248 0.000068831 -0.006036488 3 6 0.001582346 -0.000070758 -0.006072957 4 6 0.045118067 -0.014809569 -0.031233915 5 6 -0.001236531 -0.001683322 -0.001836412 6 6 -0.001218092 0.001672549 -0.001843406 7 1 0.001119259 0.000856717 -0.000943133 8 1 -0.001325787 -0.000481799 -0.002545312 9 1 -0.001313843 0.000485183 -0.002545835 10 1 0.001117032 -0.000856311 -0.000943214 11 1 -0.002053722 0.000833216 0.003396135 12 1 -0.002049006 -0.000834451 0.003394323 13 1 -0.000553037 0.000010679 0.001229121 14 1 -0.000557910 -0.000013925 0.001240315 15 6 -0.006387479 -0.000132973 0.005232868 16 6 -0.038564428 -0.010744645 0.039473332 17 6 -0.038565163 0.010745592 0.039475814 18 6 -0.006379774 0.000132146 0.005236622 19 1 0.000570668 0.002043037 0.000867366 20 1 0.000572928 -0.002041252 0.000867985 21 8 0.002301221 0.001974553 -0.002579618 22 8 0.002304320 -0.001969296 -0.002568664 23 8 -0.001145741 -0.000002227 -0.010026569 ------------------------------------------------------------------- Cartesian Forces: Max 0.045123425 RMS 0.013840222 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26541 NET REACTION COORDINATE UP TO THIS POINT = 2.65390 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255534 -1.305797 0.035667 2 6 0 -1.029180 -0.761299 1.437524 3 6 0 -1.030441 0.761247 1.437562 4 6 0 -1.256231 1.305308 0.035428 5 6 0 -2.389219 0.672859 -0.673523 6 6 0 -2.388939 -0.674009 -0.673241 7 1 0 -1.248704 -2.416897 0.009868 8 1 0 -1.804069 -1.151006 2.146108 9 1 0 -1.806859 1.149618 2.145211 10 1 0 -1.249731 2.416399 0.009323 11 1 0 -3.084344 1.290323 -1.253246 12 1 0 -3.083895 -1.291967 -1.252646 13 1 0 -0.037748 1.141212 1.803821 14 1 0 -0.035451 -1.139603 1.802730 15 6 0 1.345871 -1.140026 -0.223604 16 6 0 0.080380 -0.763635 -0.951313 17 6 0 0.079999 0.763395 -0.951386 18 6 0 1.345234 1.140511 -0.223677 19 1 0 -0.036324 -1.260459 -1.935213 20 1 0 -0.036925 1.260034 -1.935357 21 8 0 1.825682 -2.214473 0.103015 22 8 0 1.824464 2.215259 0.102792 23 8 0 2.007776 0.000446 0.260222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520829 0.000000 3 C 2.507718 1.522546 0.000000 4 C 2.611106 2.507646 1.520843 0.000000 5 C 2.388152 2.891891 2.512125 1.478603 0.000000 6 C 1.478619 2.512349 2.891534 2.388083 1.346868 7 H 1.111420 2.197134 3.490923 3.722301 3.363687 8 H 2.186050 1.120008 2.181113 3.284598 3.408695 9 H 3.283778 2.181102 1.120011 2.186004 2.917482 10 H 3.722294 3.490868 2.197153 1.111416 2.191949 11 H 3.427198 3.958926 3.426206 2.236717 1.095691 12 H 2.236704 3.426438 3.958482 3.427146 2.162984 13 H 3.255338 2.176386 1.124259 2.153797 3.447609 14 H 2.153772 1.124271 2.176369 3.254420 3.867437 15 C 2.619544 2.922952 3.467155 3.580180 4.176108 16 C 1.747208 2.633946 3.043996 2.653434 2.870470 17 C 2.653202 3.043331 2.634417 1.747279 2.486452 18 C 3.579899 3.466166 2.923591 2.619525 3.790409 19 H 2.317951 3.551096 4.056005 3.457566 3.296316 20 H 3.457374 4.055451 3.551400 2.317919 2.733182 21 O 3.213117 3.470283 4.335131 4.678847 5.167696 22 O 4.678540 4.334131 3.470770 3.212978 4.553766 23 O 3.522200 3.345056 3.345999 3.522349 4.545062 6 7 8 9 10 6 C 0.000000 7 H 2.191902 0.000000 8 H 2.918618 2.544490 0.000000 9 H 3.407067 4.194193 2.300626 0.000000 10 H 3.363675 4.833296 4.195178 2.545023 0.000000 11 H 2.163006 4.325334 4.376620 3.633356 2.495582 12 H 1.095694 2.495463 3.634467 4.374653 4.325356 13 H 3.867682 4.164711 2.913986 1.801769 2.513012 14 H 3.447625 2.513527 1.801680 2.914740 4.163643 15 C 3.790535 2.901160 3.941799 4.559984 4.409032 16 C 2.486543 2.328865 3.646262 4.100082 3.578356 17 C 2.870392 3.578229 4.099893 3.646686 2.328855 18 C 4.175960 4.408879 4.559062 3.943019 2.901038 19 H 2.733367 2.567208 4.449055 5.058965 4.332766 20 H 3.296275 4.332682 5.059078 4.449257 2.567071 21 O 4.553969 3.082451 4.298870 5.355653 5.559848 22 O 5.167482 5.559665 5.354731 4.300416 3.082186 23 O 4.545036 4.063360 4.405971 4.407405 4.063389 11 12 13 14 15 11 H 0.000000 12 H 2.582291 0.000000 13 H 4.318523 4.953924 0.000000 14 H 4.953713 4.318743 2.280815 0.000000 15 C 5.156895 4.550257 3.350955 2.452362 0.000000 16 C 3.784889 3.222200 3.351591 2.782000 1.507547 17 C 3.222086 3.784904 2.783483 3.349609 2.398981 18 C 4.550122 5.156831 2.454259 3.348362 2.280537 19 H 4.032616 3.123232 4.443918 3.739896 2.203309 20 H 3.122971 4.032720 3.741066 4.442021 3.256150 21 O 6.183154 5.176174 4.198301 2.740108 1.221202 22 O 5.175977 6.183028 2.741334 4.195732 3.404927 23 O 5.466631 5.466646 2.805034 2.802466 1.404594 16 17 18 19 20 16 C 0.000000 17 C 1.527030 0.000000 18 C 2.398975 1.507513 0.000000 19 H 1.108383 2.253316 3.256181 0.000000 20 H 2.253295 1.108386 2.203292 2.520494 0.000000 21 O 2.502522 3.609275 3.404919 2.920887 4.438070 22 O 3.609263 2.502471 1.221199 4.438087 2.920835 23 O 2.401353 2.401335 1.404588 3.253946 3.253910 21 22 23 21 O 0.000000 22 O 4.429732 0.000000 23 O 2.227945 2.227955 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2550062 0.9102229 0.6871864 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.0756061042 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.122481639504 A.U. after 12 cycles Convg = 0.5863D-08 -V/T = 0.9974 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.18D-01 Max=2.41D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.90D-02 Max=2.11D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.02D-03 Max=3.78D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.12D-04 Max=9.95D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.79D-04 Max=1.56D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.81D-05 Max=2.87D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.44D-06 Max=5.16D-05 LinEq1: Iter= 7 NonCon= 46 RMS=1.02D-06 Max=8.45D-06 LinEq1: Iter= 8 NonCon= 5 RMS=1.22D-07 Max=8.93D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.47D-08 Max=8.86D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.72D-09 Max=9.26D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.043569842 0.014440747 -0.030691939 2 6 0.001709179 0.000087781 -0.006767316 3 6 0.001750177 -0.000090001 -0.006803626 4 6 0.043566996 -0.014433645 -0.030689870 5 6 -0.000712742 -0.001343483 -0.001372109 6 6 -0.000694614 0.001332601 -0.001379134 7 1 0.001203437 0.000860263 -0.001006213 8 1 -0.001373234 -0.000469307 -0.002697439 9 1 -0.001361339 0.000472505 -0.002697977 10 1 0.001201305 -0.000859930 -0.001006311 11 1 -0.001971745 0.000836436 0.003488302 12 1 -0.001967188 -0.000837669 0.003486513 13 1 -0.000600853 0.000053073 0.001228797 14 1 -0.000605676 -0.000056412 0.001239953 15 6 -0.006937604 -0.000124837 0.005905202 16 6 -0.037134675 -0.009839150 0.039088234 17 6 -0.037137147 0.009841921 0.039092246 18 6 -0.006929958 0.000124144 0.005908747 19 1 0.000361716 0.002024882 0.001036907 20 1 0.000363896 -0.002023177 0.001037553 21 8 0.002377708 0.002060530 -0.002883062 22 8 0.002381597 -0.002055283 -0.002871967 23 8 -0.001059076 -0.000001990 -0.010645493 ------------------------------------------------------------------- Cartesian Forces: Max 0.043569842 RMS 0.013513967 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26541 NET REACTION COORDINATE UP TO THIS POINT = 2.91931 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.240360 -1.300760 0.024895 2 6 0 -1.028550 -0.761262 1.434985 3 6 0 -1.029796 0.761210 1.435009 4 6 0 -1.241057 1.300274 0.024656 5 6 0 -2.389383 0.672413 -0.673921 6 6 0 -2.389097 -0.673567 -0.673642 7 1 0 -1.243458 -2.413347 0.005480 8 1 0 -1.810053 -1.152973 2.134438 9 1 0 -1.812791 1.151597 2.133539 10 1 0 -1.244493 2.412850 0.004934 11 1 0 -3.092698 1.293991 -1.238377 12 1 0 -3.092230 -1.295641 -1.237784 13 1 0 -0.040359 1.141542 1.809033 14 1 0 -0.038083 -1.139947 1.807988 15 6 0 1.343313 -1.140073 -0.221378 16 6 0 0.067484 -0.766963 -0.937505 17 6 0 0.067103 0.766724 -0.937576 18 6 0 1.342679 1.140558 -0.221450 19 1 0 -0.035166 -1.252033 -1.930770 20 1 0 -0.035759 1.251615 -1.930911 21 8 0 1.826329 -2.213913 0.102204 22 8 0 1.825113 2.214701 0.101984 23 8 0 2.007510 0.000446 0.257294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524557 0.000000 3 C 2.506887 1.522473 0.000000 4 C 2.601034 2.506814 1.524571 0.000000 5 C 2.387888 2.890463 2.510767 1.483534 0.000000 6 C 1.483550 2.510993 2.890103 2.387815 1.345979 7 H 1.112760 2.195234 3.488125 3.713671 3.361048 8 H 2.190106 1.119562 2.182223 3.285324 3.399197 9 H 3.284526 2.182211 1.119566 2.190062 2.905840 10 H 3.713666 3.488074 2.195250 1.112756 2.191059 11 H 3.429249 3.953687 3.418540 2.241398 1.095273 12 H 2.241385 3.418776 3.953238 3.429194 2.164525 13 H 3.253919 2.176487 1.124069 2.156588 3.450080 14 H 2.156561 1.124082 2.176467 3.253014 3.869514 15 C 2.600353 2.917665 3.462679 3.562976 4.174077 16 C 1.709272 2.613433 3.027897 2.628974 2.859628 17 C 2.628745 3.027250 2.613882 1.709342 2.472393 18 C 3.562697 3.461708 2.918287 2.600340 3.788426 19 H 2.297715 3.543441 4.046098 3.433968 3.290212 20 H 3.433783 4.045561 3.543730 2.297685 2.730393 21 O 3.200689 3.469414 4.334187 4.665231 5.167734 22 O 4.664926 4.333202 3.469884 3.200555 4.554410 23 O 3.506538 3.344370 3.345296 3.506688 4.544378 6 7 8 9 10 6 C 0.000000 7 H 2.191012 0.000000 8 H 2.906964 2.538117 0.000000 9 H 3.397589 4.190656 2.304572 0.000000 10 H 3.361034 4.826197 4.191627 2.538637 0.000000 11 H 2.164547 4.325648 4.359897 3.609467 2.492695 12 H 1.095276 2.492576 3.610570 4.357953 4.325666 13 H 3.869736 4.163830 2.915905 1.801921 2.514147 14 H 3.450111 2.514659 1.801837 2.916634 4.162787 15 C 3.788542 2.892070 3.936210 4.556137 4.401275 16 C 2.472476 2.306159 3.620910 4.080149 3.566607 17 C 2.859548 3.566479 4.079978 3.621309 2.306152 18 C 4.173928 4.401118 4.555240 3.937396 2.891960 19 H 2.730565 2.560797 4.436886 5.045393 4.317498 20 H 3.290175 4.317418 5.045516 4.437071 2.560664 21 O 4.554604 3.077778 4.298703 5.356881 5.553948 22 O 5.167518 5.553761 5.355980 4.300203 3.077525 23 O 4.544347 4.056919 4.407701 4.409098 4.056957 11 12 13 14 15 11 H 0.000000 12 H 2.589632 0.000000 13 H 4.315868 4.953470 0.000000 14 H 4.953290 4.316108 2.281490 0.000000 15 C 5.161119 4.553166 3.353041 2.454910 0.000000 16 C 3.784813 3.217680 3.346265 2.772724 1.509896 17 C 3.217582 3.784819 2.774148 3.344336 2.403649 18 C 4.553048 5.161048 2.456757 3.350496 2.280631 19 H 4.038583 3.134928 4.440197 3.740439 2.198808 20 H 3.134690 4.038683 3.741566 4.438349 3.247232 21 O 6.188649 5.179867 4.202007 2.745748 1.221123 22 O 5.179685 6.188516 2.746939 4.199477 3.404586 23 O 5.470139 5.470142 2.811363 2.808843 1.403948 16 17 18 19 20 16 C 0.000000 17 C 1.533687 0.000000 18 C 2.403641 1.509862 0.000000 19 H 1.110138 2.252171 3.247264 0.000000 20 H 2.252148 1.110141 2.198790 2.503649 0.000000 21 O 2.503636 3.613892 3.404577 2.919479 4.428409 22 O 3.613877 2.503582 1.221120 4.428427 2.919424 23 O 2.404196 2.404179 1.403942 3.244820 3.244782 21 22 23 21 O 0.000000 22 O 4.428613 0.000000 23 O 2.227165 2.227177 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2593580 0.9134848 0.6883619 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.5391226952 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.131117716812 A.U. after 12 cycles Convg = 0.5130D-08 -V/T = 0.9972 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.17D-01 Max=2.28D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.89D-02 Max=2.06D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.81D-03 Max=3.71D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.81D-04 Max=9.06D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.65D-04 Max=1.47D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.73D-05 Max=2.76D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.28D-06 Max=5.39D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.80D-07 Max=7.91D-06 LinEq1: Iter= 8 NonCon= 5 RMS=1.15D-07 Max=7.56D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.35D-08 Max=8.08D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.54D-09 Max=8.93D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.040438373 0.013389405 -0.028971613 2 6 0.001781495 0.000097882 -0.007337868 3 6 0.001822445 -0.000100442 -0.007373833 4 6 0.040438377 -0.013384287 -0.028972743 5 6 -0.000254836 -0.001042665 -0.000889511 6 6 -0.000237356 0.001031621 -0.000896416 7 1 0.001248313 0.000819724 -0.001045672 8 1 -0.001396534 -0.000438934 -0.002790479 9 1 -0.001384751 0.000442000 -0.002791011 10 1 0.001246291 -0.000819504 -0.001045823 11 1 -0.001861390 0.000821516 0.003529021 12 1 -0.001857045 -0.000822745 0.003527248 13 1 -0.000643422 0.000095516 0.001201989 14 1 -0.000648262 -0.000098987 0.001213002 15 6 -0.007309458 -0.000128351 0.006485581 16 6 -0.034201139 -0.008594453 0.037385191 17 6 -0.034205671 0.008599585 0.037391220 18 6 -0.007302076 0.000127911 0.006489114 19 1 0.000198117 0.001970861 0.001139334 20 1 0.000200191 -0.001969204 0.001140045 21 8 0.002428794 0.002095420 -0.003143085 22 8 0.002433466 -0.002090164 -0.003131913 23 8 -0.000933925 -0.000001706 -0.011111779 ------------------------------------------------------------------- Cartesian Forces: Max 0.040438377 RMS 0.012705722 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26541 NET REACTION COORDINATE UP TO THIS POINT = 3.18472 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.225479 -1.295857 0.014142 2 6 0 -1.027864 -0.761222 1.432050 3 6 0 -1.029094 0.761168 1.432061 4 6 0 -1.226175 1.295372 0.013902 5 6 0 -2.389397 0.672042 -0.674157 6 6 0 -2.389105 -0.673200 -0.673880 7 1 0 -1.237680 -2.409809 0.000613 8 1 0 -1.816590 -1.154914 2.121558 9 1 0 -1.819274 1.153552 2.120656 10 1 0 -1.238724 2.409312 0.000066 11 1 0 -3.101196 1.297857 -1.222246 12 1 0 -3.100709 -1.299512 -1.221660 13 1 0 -0.043361 1.142097 1.814486 14 1 0 -0.041106 -1.140519 1.813492 15 6 0 1.340443 -1.140129 -0.218764 16 6 0 0.054973 -0.770011 -0.923500 17 6 0 0.054589 0.769775 -0.923568 18 6 0 1.339811 1.140613 -0.218834 19 1 0 -0.034544 -1.243258 -1.925654 20 1 0 -0.035127 1.242847 -1.925791 21 8 0 1.827043 -2.213307 0.101258 22 8 0 1.825828 2.214096 0.101041 23 8 0 2.007269 0.000445 0.254016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528185 0.000000 3 C 2.506075 1.522391 0.000000 4 C 2.591229 2.506002 1.528198 0.000000 5 C 2.387695 2.888620 2.508889 1.488305 0.000000 6 C 1.488322 2.509117 2.888257 2.387619 1.345241 7 H 1.114101 2.193371 3.485348 3.705222 3.358507 8 H 2.193280 1.119153 2.183329 3.285529 3.388495 9 H 3.284752 2.183315 1.119157 2.193237 2.892727 10 H 3.705219 3.485302 2.193384 1.114097 2.190145 11 H 3.431373 3.947632 3.409837 2.245834 1.094854 12 H 2.245820 3.410076 3.947180 3.431314 2.166275 13 H 3.253039 2.176724 1.123845 2.159779 3.452273 14 H 2.159752 1.123858 2.176701 3.252150 3.871466 15 C 2.581172 2.911638 3.457580 3.545889 4.171696 16 C 1.671898 2.592533 3.011375 2.604971 2.848971 17 C 2.604748 3.010746 2.592958 1.671963 2.458623 18 C 3.545614 3.456629 2.912241 2.581163 3.786010 19 H 2.276818 3.534575 4.034985 3.409766 3.283283 20 H 3.409589 4.034467 3.534849 2.276789 2.726718 21 O 3.188604 3.468437 4.333135 4.651945 5.167675 22 O 4.651644 4.332166 3.468889 3.188474 4.554886 23 O 3.491218 3.343641 3.344547 3.491369 4.543482 6 7 8 9 10 6 C 0.000000 7 H 2.190098 0.000000 8 H 2.893838 2.531464 0.000000 9 H 3.386910 4.186929 2.308468 0.000000 10 H 3.358491 4.819121 4.187883 2.531970 0.000000 11 H 2.166298 4.326068 4.341351 3.583174 2.489614 12 H 1.094856 2.489495 3.584268 4.339432 4.326082 13 H 3.871664 4.163240 2.918029 1.802149 2.515323 14 H 3.452319 2.515833 1.802070 2.918732 4.162224 15 C 3.786116 2.882174 3.929908 4.551666 4.393008 16 C 2.458699 2.283390 3.594896 4.059529 3.554536 17 C 2.848888 3.554409 4.059376 3.595267 2.283384 18 C 4.171546 4.392848 4.550797 3.931056 2.882075 19 H 2.726877 2.553210 4.423055 5.030167 4.301129 20 H 3.283249 4.301053 5.030299 4.423221 2.553079 21 O 4.555071 3.072664 4.298589 5.358109 5.547772 22 O 5.167459 5.547581 5.357231 4.300042 3.072423 23 O 4.543445 4.050090 4.409588 4.410945 4.050136 11 12 13 14 15 11 H 0.000000 12 H 2.597370 0.000000 13 H 4.312350 4.952476 0.000000 14 H 4.952326 4.312609 2.282618 0.000000 15 C 5.165163 4.555769 3.355231 2.457385 0.000000 16 C 3.785068 3.213658 3.341017 2.763626 1.511976 17 C 3.213575 3.785065 2.764988 3.339144 2.407883 18 C 4.555668 5.165084 2.459178 3.352737 2.280743 19 H 4.044305 3.146448 4.436062 3.740563 2.194242 20 H 3.146233 4.044401 3.741643 4.434266 3.238011 21 O 6.194148 5.183422 4.206221 2.751835 1.221026 22 O 5.183256 6.194009 2.752987 4.203733 3.404218 23 O 5.473486 5.473477 2.818425 2.815956 1.403242 16 17 18 19 20 16 C 0.000000 17 C 1.539786 0.000000 18 C 2.407872 1.511941 0.000000 19 H 1.111886 2.250427 3.238044 0.000000 20 H 2.250402 1.111890 2.194222 2.486105 0.000000 21 O 2.504688 3.618098 3.404208 2.918026 4.418326 22 O 3.618080 2.504630 1.221023 4.418345 2.917967 23 O 2.406576 2.406560 1.403236 3.235237 3.235198 21 22 23 21 O 0.000000 22 O 4.427403 0.000000 23 O 2.226323 2.226336 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2639162 0.9168381 0.6895337 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.0254840895 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.139081198931 A.U. after 12 cycles Convg = 0.4509D-08 -V/T = 0.9971 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.17D-01 Max=2.22D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.88D-02 Max=1.99D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.61D-03 Max=3.57D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.52D-04 Max=7.88D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.45D-04 Max=1.30D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.55D-05 Max=2.47D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.09D-06 Max=5.19D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.42D-07 Max=7.27D-06 LinEq1: Iter= 8 NonCon= 5 RMS=1.10D-07 Max=6.71D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.26D-08 Max=7.85D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.40D-09 Max=8.32D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.035437462 0.011540531 -0.025883928 2 6 0.001716023 0.000092266 -0.007684187 3 6 0.001756936 -0.000095215 -0.007719464 4 6 0.035440119 -0.011537911 -0.025888775 5 6 0.000105917 -0.000767599 -0.000376456 6 6 0.000122351 0.000756312 -0.000383057 7 1 0.001241651 0.000724397 -0.001053886 8 1 -0.001388425 -0.000384176 -0.002800805 9 1 -0.001376849 0.000387177 -0.002801295 10 1 0.001239750 -0.000724326 -0.001054130 11 1 -0.001720027 0.000779224 0.003499749 12 1 -0.001715973 -0.000780443 0.003497990 13 1 -0.000678586 0.000136483 0.001142385 14 1 -0.000683516 -0.000140125 0.001153095 15 6 -0.007425949 -0.000149642 0.006939981 16 6 -0.029511194 -0.006933139 0.034082714 17 6 -0.029517552 0.006940966 0.034090852 18 6 -0.007419060 0.000149633 0.006943712 19 1 0.000089911 0.001867507 0.001159822 20 1 0.000091843 -0.001865855 0.001160625 21 8 0.002458643 0.002056347 -0.003337083 22 8 0.002464104 -0.002051062 -0.003325908 23 8 -0.000727580 -0.000001349 -0.011361950 ------------------------------------------------------------------- Cartesian Forces: Max 0.035440119 RMS 0.011329568 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26539 NET REACTION COORDINATE UP TO THIS POINT = 3.45011 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.211033 -1.291229 0.003468 2 6 0 -1.027147 -0.761182 1.428581 3 6 0 -1.028359 0.761127 1.428576 4 6 0 -1.211728 1.290744 0.003225 5 6 0 -2.389278 0.671733 -0.674184 6 6 0 -2.388979 -0.672896 -0.673910 7 1 0 -1.231244 -2.406412 -0.004924 8 1 0 -1.823989 -1.156778 2.107003 9 1 0 -1.826612 1.155432 2.106097 10 1 0 -1.232299 2.405915 -0.005473 11 1 0 -3.110185 1.302017 -1.204121 12 1 0 -3.109677 -1.303679 -1.203545 13 1 0 -0.046957 1.142952 1.820341 14 1 0 -0.044729 -1.141395 1.819403 15 6 0 1.337164 -1.140208 -0.215589 16 6 0 0.043079 -0.772685 -0.909255 17 6 0 0.042692 0.772453 -0.909320 18 6 0 1.336536 1.140692 -0.215657 19 1 0 -0.034228 -1.233886 -1.919912 20 1 0 -0.034801 1.233485 -1.920045 21 8 0 1.827872 -2.212641 0.100120 22 8 0 1.826659 2.213432 0.099907 23 8 0 2.007088 0.000445 0.250209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531571 0.000000 3 C 2.505288 1.522310 0.000000 4 C 2.581973 2.505217 1.531582 0.000000 5 C 2.387612 2.886220 2.506331 1.492878 0.000000 6 C 1.492894 2.506561 2.885855 2.387534 1.344629 7 H 1.115398 2.191660 3.482727 3.697217 3.356177 8 H 2.195143 1.118799 2.184411 3.284983 3.376093 9 H 3.284226 2.184395 1.118803 2.195100 2.877590 10 H 3.697216 3.482686 2.191670 1.115395 2.189330 11 H 3.433653 3.940426 3.399655 2.249878 1.094439 12 H 2.249862 3.399899 3.939971 3.433589 2.168282 13 H 3.252897 2.177149 1.123574 2.163434 3.454153 14 H 2.163409 1.123588 2.177123 3.252029 3.873283 15 C 2.562050 2.904638 3.451674 3.529059 4.168910 16 C 1.635466 2.571185 2.994330 2.581647 2.838655 17 C 2.581432 2.993722 2.571582 1.635522 2.445386 18 C 3.528791 3.450745 2.905219 2.562044 3.783102 19 H 2.255559 3.524449 4.022530 3.385073 3.275589 20 H 3.384908 4.022032 3.524704 2.255527 2.722370 21 O 3.176994 3.467373 4.331991 4.639210 5.167545 22 O 4.638914 4.331041 3.467806 3.176869 4.555237 23 O 3.476435 3.342935 3.343818 3.476585 4.542374 6 7 8 9 10 6 C 0.000000 7 H 2.189285 0.000000 8 H 2.878686 2.524513 0.000000 9 H 3.374534 4.183014 2.312212 0.000000 10 H 3.356158 4.812328 4.183950 2.525004 0.000000 11 H 2.168305 4.326770 4.320129 3.553391 2.486324 12 H 1.094442 2.486206 3.554475 4.318241 4.326779 13 H 3.873456 4.163186 2.920407 1.802494 2.516686 14 H 3.454217 2.517193 1.802420 2.921081 4.162199 15 C 3.783197 2.871302 3.922703 4.546391 4.384208 16 C 2.445455 2.260703 3.568092 4.038036 3.542162 17 C 2.838569 3.542037 4.037899 3.568432 2.260695 18 C 4.168760 4.384045 4.545552 3.923808 2.871215 19 H 2.722514 2.544571 4.407407 5.013006 4.283528 20 H 3.275560 4.283458 5.013149 4.407550 2.544441 21 O 4.555411 3.067047 4.298664 5.359395 5.541377 22 O 5.167329 5.541185 5.358543 4.300065 3.066819 23 O 4.542333 4.042876 4.411802 4.413114 4.042931 11 12 13 14 15 11 H 0.000000 12 H 2.605696 0.000000 13 H 4.307672 4.950772 0.000000 14 H 4.950655 4.307953 2.284348 0.000000 15 C 5.169195 4.558198 3.357622 2.459842 0.000000 16 C 3.786081 3.210674 3.335936 2.754856 1.513573 17 C 3.210604 3.786069 2.756149 3.334124 2.411471 18 C 4.558115 5.169108 2.461575 3.355188 2.280901 19 H 4.050269 3.158550 4.431593 3.740474 2.189568 20 H 3.158359 4.050362 3.741501 4.429856 3.228293 21 O 6.199861 5.187017 4.211194 2.758648 1.220893 22 O 5.186868 6.199715 2.759757 4.208756 3.403828 23 O 5.476828 5.476807 2.826613 2.824202 1.402446 16 17 18 19 20 16 C 0.000000 17 C 1.545138 0.000000 18 C 2.411456 1.513539 0.000000 19 H 1.113602 2.247801 3.228328 0.000000 20 H 2.247772 1.113607 2.189546 2.467371 0.000000 21 O 2.505554 3.621688 3.403817 2.916489 4.407539 22 O 3.621666 2.505494 1.220890 4.407559 2.916426 23 O 2.408198 2.408185 1.402439 3.224898 3.224856 21 22 23 21 O 0.000000 22 O 4.426074 0.000000 23 O 2.225397 2.225412 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2687342 0.9202889 0.6906811 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.5367687878 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.145994048326 A.U. after 12 cycles Convg = 0.4209D-08 -V/T = 0.9969 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.17D-01 Max=2.30D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.87D-02 Max=1.91D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.44D-03 Max=3.41D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.25D-04 Max=6.61D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.21D-04 Max=1.14D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.23D-05 Max=2.34D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.87D-06 Max=4.72D-05 LinEq1: Iter= 7 NonCon= 44 RMS=9.10D-07 Max=6.60D-06 LinEq1: Iter= 8 NonCon= 5 RMS=1.05D-07 Max=6.22D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.21D-08 Max=7.62D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.31D-09 Max=7.64D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 84.25 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.028388868 0.008819354 -0.021322011 2 6 0.001447858 0.000059999 -0.007711214 3 6 0.001488656 -0.000063381 -0.007745162 4 6 0.028393081 -0.008819423 -0.021330479 5 6 0.000319857 -0.000506532 0.000183445 6 6 0.000334774 0.000494901 0.000177385 7 1 0.001164948 0.000565053 -0.001019346 8 1 -0.001335785 -0.000295747 -0.002691580 9 1 -0.001324561 0.000298771 -0.002691954 10 1 0.001163173 -0.000565148 -0.001019728 11 1 -0.001541082 0.000693803 0.003369469 12 1 -0.001537425 -0.000695021 0.003367728 13 1 -0.000702492 0.000173203 0.001039329 14 1 -0.000707598 -0.000177051 0.001049503 15 6 -0.007169919 -0.000194844 0.007207582 16 6 -0.022948233 -0.004839105 0.028940487 17 6 -0.022955330 0.004849527 0.028950056 18 6 -0.007163744 0.000195491 0.007211728 19 1 0.000049791 0.001694376 0.001082518 20 1 0.000051552 -0.001692690 0.001083405 21 8 0.002472777 0.001904916 -0.003427365 22 8 0.002479019 -0.001899565 -0.003416266 23 8 -0.000368185 -0.000000887 -0.011287531 ------------------------------------------------------------------- Cartesian Forces: Max 0.028950056 RMS 0.009339463 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 3.71544 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.197356 -1.287166 -0.007020 2 6 0 -1.026477 -0.761160 1.424309 3 6 0 -1.027666 0.761103 1.424286 4 6 0 -1.198049 1.286681 -0.007269 5 6 0 -2.389060 0.671484 -0.673873 6 6 0 -2.388753 -0.672654 -0.673603 7 1 0 -1.223968 -2.403425 -0.011475 8 1 0 -1.832812 -1.158403 2.090008 9 1 0 -1.835361 1.157076 2.089100 10 1 0 -1.225034 2.402928 -0.012027 11 1 0 -3.120289 1.306570 -1.182715 12 1 0 -3.119757 -1.308239 -1.182150 13 1 0 -0.051556 1.144264 1.826848 14 1 0 -0.049361 -1.142733 1.825976 15 6 0 1.333324 -1.140340 -0.211512 16 6 0 0.032271 -0.774785 -0.894751 17 6 0 0.031880 0.774559 -0.894809 18 6 0 1.332699 1.140825 -0.211578 19 1 0 -0.033817 -1.223571 -1.913581 20 1 0 -0.034380 1.223181 -1.913708 21 8 0 1.828926 -2.211905 0.098681 22 8 0 1.827715 2.212699 0.098473 23 8 0 2.007071 0.000445 0.245543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534466 0.000000 3 C 2.504564 1.522263 0.000000 4 C 2.573848 2.504497 1.534474 0.000000 5 C 2.387711 2.882962 2.502738 1.497110 0.000000 6 C 1.497125 2.502971 2.882595 2.387629 1.344138 7 H 1.116585 2.190323 3.480544 3.690200 3.354292 8 H 2.194974 1.118540 2.185394 3.283280 3.361092 9 H 3.282543 2.185376 1.118545 2.194931 2.859441 10 H 3.690201 3.480508 2.190328 1.116583 2.188811 11 H 3.436189 3.931428 3.387191 2.253237 1.094052 12 H 2.253219 3.387439 3.930971 3.436120 2.170614 13 H 3.253888 2.177877 1.123236 2.167651 3.455583 14 H 2.167632 1.123250 2.177849 3.253048 3.874896 15 C 2.543171 2.896264 3.444647 3.512833 4.165648 16 C 1.600807 2.549347 2.976634 2.559483 2.829015 17 C 2.559278 2.976048 2.549710 1.600851 2.433185 18 C 3.512572 3.443745 2.896819 2.543167 3.779615 19 H 2.234467 3.512935 4.008494 3.360183 3.267304 20 H 3.360033 4.008020 3.513166 2.234428 2.717734 21 O 3.166180 3.466306 4.330834 4.627516 5.167415 22 O 4.627229 4.329906 3.466715 3.166060 4.555552 23 O 3.462670 3.342446 3.343301 3.462818 4.541100 6 7 8 9 10 6 C 0.000000 7 H 2.188768 0.000000 8 H 2.860518 2.517340 0.000000 9 H 3.359565 4.178922 2.315481 0.000000 10 H 3.354270 4.806353 4.179835 2.517812 0.000000 11 H 2.170637 4.328036 4.294695 3.518261 2.482841 12 H 1.094055 2.482725 3.519332 4.292846 4.328039 13 H 3.875040 4.164143 2.923081 1.803025 2.518481 14 H 3.455665 2.518983 1.802957 2.923722 4.163193 15 C 3.779697 2.859221 3.914299 4.539988 4.374898 16 C 2.433248 2.238478 3.540407 4.015408 3.529572 17 C 2.828926 3.529451 4.015290 3.540709 2.238464 18 C 4.165498 4.374734 4.539185 3.915352 2.859147 19 H 2.717863 2.535059 4.389687 4.993445 4.264552 20 H 3.267281 4.264491 4.993600 4.389803 2.534926 21 O 4.555714 3.060879 4.299252 5.360858 5.534945 22 O 5.167201 5.534751 5.360037 4.300588 3.060666 23 O 4.541053 4.035377 4.414712 4.415969 4.035440 11 12 13 14 15 11 H 0.000000 12 H 2.614809 0.000000 13 H 4.301271 4.947999 0.000000 14 H 4.947919 4.301574 2.286999 0.000000 15 C 5.173516 4.560729 3.360390 2.462352 0.000000 16 C 3.788614 3.209743 3.331197 2.746707 1.514326 17 C 3.209687 3.788592 2.747920 3.329457 2.414019 18 C 4.560666 5.173421 2.464011 3.358028 2.281165 19 H 4.057349 3.172567 4.426937 3.740463 2.184729 20 H 3.172402 4.057440 3.741428 4.425270 3.217812 21 O 6.206155 5.191011 4.217422 2.766701 1.220694 22 O 5.190882 6.206003 2.767760 4.215045 3.403437 23 O 5.480484 5.480449 2.836687 2.834350 1.401508 16 17 18 19 20 16 C 0.000000 17 C 1.549345 0.000000 18 C 2.414000 1.514293 0.000000 19 H 1.115254 2.243822 3.217849 0.000000 20 H 2.243788 1.115261 2.184704 2.446753 0.000000 21 O 2.506030 3.624275 3.403425 2.914758 4.395616 22 O 3.624248 2.505969 1.220691 4.395636 2.914690 23 O 2.408544 2.408534 1.401501 3.213294 3.213250 21 22 23 21 O 0.000000 22 O 4.424604 0.000000 23 O 2.224364 2.224380 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2738952 0.9238254 0.6917501 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.0732471165 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.151476657697 A.U. after 12 cycles Convg = 0.3888D-08 -V/T = 0.9968 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.38D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.87D-02 Max=1.89D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.28D-03 Max=3.23D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.99D-04 Max=5.41D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.18D-04 Max=1.17D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.62D-05 Max=2.20D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.52D-06 Max=4.43D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.81D-07 Max=6.26D-06 LinEq1: Iter= 8 NonCon= 5 RMS=1.03D-07 Max=6.02D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.17D-08 Max=7.39D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.26D-09 Max=6.91D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 83.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019437072 0.005298156 -0.015413775 2 6 0.000874691 -0.000014043 -0.007264400 3 6 0.000915098 0.000010200 -0.007295805 4 6 0.019440608 -0.005300522 -0.015424847 5 6 0.000301153 -0.000249050 0.000807808 6 6 0.000313994 0.000236945 0.000802611 7 1 0.000990456 0.000341166 -0.000924168 8 1 -0.001214518 -0.000162597 -0.002404367 9 1 -0.001203882 0.000165766 -0.002404457 10 1 0.000988787 -0.000341409 -0.000924722 11 1 -0.001309855 0.000538305 0.003084927 12 1 -0.001306756 -0.000539548 0.003083226 13 1 -0.000707706 0.000199290 0.000874929 14 1 -0.000713109 -0.000203361 0.000884216 15 6 -0.006350863 -0.000267258 0.007167177 16 6 -0.014761836 -0.002453417 0.021874353 17 6 -0.014767545 0.002465592 0.021883563 18 6 -0.006345619 0.000268869 0.007171903 19 1 0.000093049 0.001420762 0.000894733 20 1 0.000094616 -0.001419029 0.000895625 21 8 0.002479128 0.001575517 -0.003344202 22 8 0.002486107 -0.001570058 -0.003333263 23 8 0.000266928 -0.000000276 -0.010691063 ------------------------------------------------------------------- Cartesian Forces: Max 0.021883563 RMS 0.006798695 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26516 NET REACTION COORDINATE UP TO THIS POINT = 3.98060 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.185335 -1.284355 -0.017062 2 6 0 -1.026165 -0.761205 1.418729 3 6 0 -1.027320 0.761145 1.418682 4 6 0 -1.186025 1.283867 -0.017320 5 6 0 -2.388887 0.671311 -0.672848 6 6 0 -2.388570 -0.672492 -0.672581 7 1 0 -1.215758 -2.401490 -0.019652 8 1 0 -1.844110 -1.159258 2.069488 9 1 0 -1.846557 1.157962 2.068579 10 1 0 -1.216840 2.400990 -0.020210 11 1 0 -3.132750 1.311447 -1.155745 12 1 0 -3.132190 -1.313129 -1.155195 13 1 0 -0.058029 1.146359 1.834318 14 1 0 -0.055886 -1.144870 1.833531 15 6 0 1.328750 -1.140594 -0.205826 16 6 0 0.023616 -0.775925 -0.880180 17 6 0 0.023222 0.775710 -0.880232 18 6 0 1.328129 1.141080 -0.205888 19 1 0 -0.032311 -1.211962 -1.906798 20 1 0 -0.032859 1.211589 -1.906917 21 8 0 1.830474 -2.211135 0.096730 22 8 0 1.829268 2.211932 0.096528 23 8 0 2.007601 0.000445 0.239383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536398 0.000000 3 C 2.504077 1.522351 0.000000 4 C 2.568221 2.504019 1.536401 0.000000 5 C 2.388142 2.878161 2.497285 1.500605 0.000000 6 C 1.500618 2.497518 2.877794 2.388058 1.343803 7 H 1.117553 2.189845 3.479451 3.685477 3.353357 8 H 2.191649 1.118467 2.186011 3.279741 3.341881 9 H 3.279028 2.185990 1.118471 2.191604 2.836613 10 H 3.685480 3.479422 2.189845 1.117552 2.188930 11 H 3.439071 3.919376 3.370956 2.255329 1.093754 12 H 2.255309 3.371209 3.918920 3.438998 2.173284 13 H 3.256808 2.179175 1.122795 2.172521 3.456074 14 H 2.172511 1.122808 2.179146 3.256014 3.875995 15 C 2.525257 2.885956 3.436089 3.498234 4.161963 16 C 1.570043 2.527299 2.958348 2.539784 2.820931 17 C 2.539594 2.957794 2.527619 1.570070 2.423257 18 C 3.497984 3.435225 2.886472 2.525256 3.775572 19 H 2.214906 3.500008 3.992745 3.336217 3.259264 20 H 3.336088 3.992305 3.500209 2.214858 2.713981 21 O 3.157051 3.465597 4.330011 4.618150 5.167567 22 O 4.617873 4.329117 3.465973 3.156938 4.556126 23 O 3.451277 3.342858 3.343674 3.451423 4.539971 6 7 8 9 10 6 C 0.000000 7 H 2.188890 0.000000 8 H 2.837661 2.510473 0.000000 9 H 3.340404 4.174724 2.317222 0.000000 10 H 3.353331 4.802480 4.175604 2.510917 0.000000 11 H 2.173308 4.330297 4.262289 3.474783 2.479366 12 H 1.093756 2.479254 3.475832 4.260501 4.330293 13 H 3.876104 4.167106 2.925963 1.803842 2.521153 14 H 3.456176 2.521643 1.803781 2.926566 4.166208 15 C 3.775639 2.845882 3.904414 4.531981 4.365466 16 C 2.423312 2.217885 3.512248 3.991572 3.517253 17 C 2.820842 3.517139 3.991476 3.512503 2.217865 18 C 4.161815 4.365301 4.531224 3.905396 2.845824 19 H 2.714089 2.525241 4.369925 4.971082 4.244495 20 H 3.259252 4.244450 4.971252 4.370005 2.525104 21 O 4.556270 3.054392 4.301254 5.362794 5.529149 22 O 5.167358 5.528955 5.362014 4.302502 3.054201 23 O 4.539917 4.028205 4.419262 4.420446 4.028278 11 12 13 14 15 11 H 0.000000 12 H 2.624577 0.000000 13 H 4.292044 4.943353 0.000000 14 H 4.943314 4.292370 2.291230 0.000000 15 C 5.178787 4.564106 3.363852 2.464998 0.000000 16 C 3.794168 3.212995 3.327212 2.739830 1.513642 17 C 3.212955 3.794137 2.740942 3.325567 2.414839 18 C 4.564066 5.178685 2.466557 3.361591 2.281674 19 H 4.067480 3.191299 4.422475 3.741005 2.179653 20 H 3.191168 4.067572 3.741888 4.420902 3.206314 21 O 6.213765 5.196322 4.225923 2.777004 1.220379 22 O 5.196218 6.213608 2.777993 4.223636 3.403140 23 O 5.485282 5.485232 2.850222 2.847987 1.400363 16 17 18 19 20 16 C 0.000000 17 C 1.551636 0.000000 18 C 2.414816 1.513611 0.000000 19 H 1.116781 2.237802 3.206353 0.000000 20 H 2.237765 1.116789 2.179624 2.423550 0.000000 21 O 2.505776 3.625170 3.403127 2.912462 4.381968 22 O 3.625138 2.505713 1.220376 4.381990 2.912387 23 O 2.406734 2.406727 1.400357 3.199572 3.199523 21 22 23 21 O 0.000000 22 O 4.423067 0.000000 23 O 2.223243 2.223260 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2794646 0.9273057 0.6925631 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.6183209070 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.155258793482 A.U. after 12 cycles Convg = 0.4004D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.80D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.12D-03 Max=3.02D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.73D-04 Max=4.37D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.16D-04 Max=1.19D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.43D-05 Max=2.06D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.51D-06 Max=5.34D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.35D-07 Max=5.65D-06 LinEq1: Iter= 8 NonCon= 5 RMS=1.00D-07 Max=5.94D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.15D-08 Max=7.06D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=6.12D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 83.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009625475 0.001482606 -0.008907966 2 6 -0.000143807 -0.000138550 -0.006087260 3 6 -0.000104524 0.000134313 -0.006113849 4 6 0.009625555 -0.001486123 -0.008919617 5 6 -0.000103070 0.000005948 0.001485630 6 6 -0.000092971 -0.000018632 0.001481755 7 1 0.000684257 0.000084027 -0.000742979 8 1 -0.000983180 0.000015340 -0.001856301 9 1 -0.000973574 -0.000011870 -0.001855735 10 1 0.000682649 -0.000084345 -0.000743696 11 1 -0.000994028 0.000272444 0.002556938 12 1 -0.000991729 -0.000273790 0.002555342 13 1 -0.000678167 0.000197915 0.000622367 14 1 -0.000684050 -0.000202134 0.000630226 15 6 -0.004664262 -0.000355064 0.006553594 16 6 -0.006168584 -0.000299564 0.013331575 17 6 -0.006170400 0.000311684 0.013337497 18 6 -0.004660122 0.000357993 0.006558840 19 1 0.000225349 0.001006470 0.000604175 20 1 0.000226719 -0.001004782 0.000604870 21 8 0.002484119 0.000972329 -0.002950591 22 8 0.002491672 -0.000966773 -0.002939915 23 8 0.001366672 0.000000557 -0.009204900 ------------------------------------------------------------------- Cartesian Forces: Max 0.013337497 RMS 0.004061254 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26441 NET REACTION COORDINATE UP TO THIS POINT = 4.24502 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.177305 -1.284301 -0.026023 2 6 0 -1.027501 -0.761460 1.411262 3 6 0 -1.028601 0.761394 1.411183 4 6 0 -1.177997 1.283808 -0.026297 5 6 0 -2.389513 0.671265 -0.670020 6 6 0 -2.389184 -0.672465 -0.669757 7 1 0 -1.207766 -2.401989 -0.030062 8 1 0 -1.859247 -1.157905 2.045688 9 1 0 -1.861533 1.156667 2.044791 10 1 0 -1.208876 2.401483 -0.030633 11 1 0 -3.149627 1.315466 -1.120950 12 1 0 -3.149031 -1.317172 -1.120421 13 1 0 -0.068028 1.149651 1.842386 14 1 0 -0.065982 -1.148237 1.841721 15 6 0 1.323933 -1.141102 -0.197445 16 6 0 0.019344 -0.775670 -0.866917 17 6 0 0.018949 0.775471 -0.866965 18 6 0 1.323317 1.141594 -0.197499 19 1 0 -0.026942 -1.199966 -1.900248 20 1 0 -0.027468 1.199620 -1.900359 21 8 0 1.833247 -2.210648 0.093999 22 8 0 1.832050 2.211451 0.093809 23 8 0 2.010131 0.000446 0.230872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536747 0.000000 3 C 2.504504 1.522854 0.000000 4 C 2.568109 2.504465 1.536745 0.000000 5 C 2.389229 2.870454 2.488294 1.502451 0.000000 6 C 1.502461 2.488522 2.870096 2.389146 1.343729 7 H 1.118110 2.191174 3.480844 3.685919 3.354245 8 H 2.184721 1.118689 2.185470 3.274016 3.316943 9 H 3.273341 2.185447 1.118694 2.184672 2.807949 10 H 3.685922 3.480828 2.191169 1.118110 2.190063 11 H 3.442050 3.902453 3.349245 2.255347 1.093667 12 H 2.255325 3.349496 3.902010 3.441973 2.175686 13 H 3.262755 2.181468 1.122221 2.177615 3.454031 14 H 2.177618 1.122235 2.181442 3.262041 3.875335 15 C 2.511191 2.874249 3.426600 3.488428 4.159048 16 C 1.548475 2.507227 2.941172 2.526206 2.816909 17 C 2.526038 2.940669 2.507492 1.548486 2.418746 18 C 3.488191 3.425795 2.874705 2.511196 3.772213 19 H 2.200719 3.487048 3.976912 3.317492 3.255259 20 H 3.317397 3.976523 3.487208 2.200662 2.715170 21 O 3.152134 3.466873 4.331071 4.614465 5.169221 22 O 4.614201 4.330232 3.467198 3.152036 4.558201 23 O 3.446203 3.346793 3.347546 3.446348 4.540756 6 7 8 9 10 6 C 0.000000 7 H 2.190026 0.000000 8 H 2.808937 2.506174 0.000000 9 H 3.315556 4.170906 2.314573 0.000000 10 H 3.354216 4.803472 4.171730 2.506574 0.000000 11 H 2.175711 4.333628 4.220218 3.421450 2.476840 12 H 1.093669 2.476736 3.422449 4.218542 4.333617 13 H 3.875402 4.173633 2.928244 1.804904 2.525236 14 H 3.454150 2.525694 1.804853 2.928792 4.172821 15 C 3.772259 2.833259 3.894170 4.522671 4.358079 16 C 2.418787 2.202507 3.486900 3.968585 3.507449 17 C 2.816827 3.507348 3.968515 3.487097 2.202481 18 C 4.158906 4.357912 4.521979 3.895043 2.833225 19 H 2.715245 2.517300 4.350807 4.948007 4.226449 20 H 3.255270 4.226429 4.948194 4.350845 2.517157 21 O 4.558318 3.049551 4.307188 5.366171 5.526464 22 O 5.169025 5.526269 5.365450 4.308300 3.049398 23 O 4.540695 4.024256 4.428026 4.429100 4.024347 11 12 13 14 15 11 H 0.000000 12 H 2.632639 0.000000 13 H 4.278447 4.935182 0.000000 14 H 4.935192 4.278787 2.297890 0.000000 15 C 5.186552 4.570590 3.368385 2.467816 0.000000 16 C 3.805228 3.224296 3.324879 2.735472 1.511187 17 C 3.224279 3.805193 2.736450 3.323379 2.413398 18 C 4.570582 5.186445 2.469218 3.366289 2.282696 19 H 4.084834 3.220141 4.419242 3.742530 2.174365 20 H 3.220058 4.084936 3.743299 4.417814 3.194554 21 O 6.224035 5.205402 4.238315 2.791114 1.219947 22 O 5.205337 6.223881 2.791995 4.236181 3.403325 23 O 5.493614 5.493547 2.869912 2.867848 1.399090 16 17 18 19 20 16 C 0.000000 17 C 1.551141 0.000000 18 C 2.413373 1.511161 0.000000 19 H 1.118008 2.229828 3.194598 0.000000 20 H 2.229790 1.118016 2.174332 2.399586 0.000000 21 O 2.504550 3.623815 3.403311 2.908402 4.366882 22 O 3.623782 2.504488 1.219944 4.366908 2.908319 23 O 2.402235 2.402231 1.399083 3.183131 3.183076 21 22 23 21 O 0.000000 22 O 4.422099 0.000000 23 O 2.222377 2.222396 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2850654 0.9298782 0.6924893 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.0624636321 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.157425017941 A.U. after 12 cycles Convg = 0.4517D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.51D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.77D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.95D-03 Max=2.79D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.46D-04 Max=4.22D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.15D-04 Max=1.18D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.44D-05 Max=2.09D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.99D-06 Max=2.65D-05 LinEq1: Iter= 7 NonCon= 46 RMS=5.47D-07 Max=4.56D-06 LinEq1: Iter= 8 NonCon= 5 RMS=8.27D-08 Max=6.31D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.14D-08 Max=9.57D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=6.15D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002124727 -0.001027786 -0.003882380 2 6 -0.001545817 -0.000249404 -0.003977570 3 6 -0.001509410 0.000245236 -0.003995984 4 6 0.002121178 0.001024439 -0.003892317 5 6 -0.001018737 0.000201049 0.001991399 6 6 -0.001012041 -0.000214106 0.001989223 7 1 0.000274741 -0.000086198 -0.000473021 8 1 -0.000624040 0.000155364 -0.001048827 9 1 -0.000616321 -0.000151479 -0.001046983 10 1 0.000273180 0.000085903 -0.000473783 11 1 -0.000563346 -0.000084012 0.001715700 12 1 -0.000562147 0.000082447 0.001714388 13 1 -0.000578596 0.000132884 0.000286911 14 1 -0.000585167 -0.000136819 0.000292663 15 6 -0.001954108 -0.000383428 0.004880607 16 6 -0.000397603 0.000515711 0.005490858 17 6 -0.000395610 -0.000505901 0.005491224 18 6 -0.001951210 0.000387901 0.004885468 19 1 0.000364609 0.000471584 0.000297431 20 1 0.000365764 -0.000470277 0.000297667 21 8 0.002440133 0.000151226 -0.002060191 22 8 0.002447709 -0.000145928 -0.002049950 23 8 0.002902115 0.000001594 -0.006432533 ------------------------------------------------------------------- Cartesian Forces: Max 0.006432533 RMS 0.002039126 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26179 NET REACTION COORDINATE UP TO THIS POINT = 4.50680 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.175517 -1.287219 -0.033397 2 6 0 -1.033412 -0.762000 1.403274 3 6 0 -1.034416 0.761927 1.403159 4 6 0 -1.176218 1.286717 -0.033694 5 6 0 -2.393122 0.671321 -0.664220 6 6 0 -2.392781 -0.672558 -0.663963 7 1 0 -1.204142 -2.405022 -0.041189 8 1 0 -1.876864 -1.154254 2.025221 9 1 0 -1.878898 1.153129 2.024377 10 1 0 -1.205302 2.404506 -0.041782 11 1 0 -3.170031 1.315913 -1.084839 12 1 0 -3.169397 -1.317668 -1.084334 13 1 0 -0.081940 1.152898 1.848106 14 1 0 -0.080079 -1.151612 1.847609 15 6 0 1.322069 -1.141771 -0.187705 16 6 0 0.020242 -0.774907 -0.857807 17 6 0 0.019853 0.774731 -0.857859 18 6 0 1.321459 1.142277 -0.187749 19 1 0 -0.015469 -1.192305 -1.895112 20 1 0 -0.015964 1.191990 -1.895225 21 8 0 1.838308 -2.211095 0.091019 22 8 0 1.837126 2.211909 0.090850 23 8 0 2.017599 0.000450 0.220970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536253 0.000000 3 C 2.506512 1.523927 0.000000 4 C 2.573936 2.506494 1.536248 0.000000 5 C 2.390895 2.859677 2.475550 1.502375 0.000000 6 C 1.502383 2.475753 2.859352 2.390820 1.343879 7 H 1.118197 2.194344 3.484898 3.691852 3.356446 8 H 2.178871 1.118970 2.183673 3.269308 3.291252 9 H 3.268712 2.183651 1.118973 2.178821 2.779410 10 H 3.691855 3.484895 2.194339 1.118197 2.191410 11 H 3.443822 3.882469 3.325340 2.254118 1.093621 12 H 2.254097 3.325566 3.882071 3.443752 2.176046 13 H 3.269577 2.184034 1.121627 2.180946 3.447501 14 H 2.180953 1.121640 2.184016 3.268986 3.870729 15 C 2.506571 2.867705 3.421686 3.487508 4.161372 16 C 1.540115 2.494563 2.930210 2.522097 2.820174 17 C 2.521960 2.929784 2.494764 1.540119 2.422940 18 C 3.487286 3.420971 2.868066 2.506589 3.774512 19 H 2.195609 3.478609 3.966846 3.310252 3.262121 20 H 3.310203 3.966532 3.478726 2.195555 2.727151 21 O 3.154706 3.473999 4.337409 4.619266 5.175299 22 O 4.619020 4.336655 3.474242 3.154637 4.564925 23 O 3.452360 3.359739 3.360389 3.452507 4.548417 6 7 8 9 10 6 C 0.000000 7 H 2.191379 0.000000 8 H 2.780272 2.507394 0.000000 9 H 3.290043 4.169208 2.307384 0.000000 10 H 3.356417 4.809528 4.169925 2.507727 0.000000 11 H 2.176068 4.335814 4.176898 3.370571 2.476523 12 H 1.093623 2.476432 3.371450 4.175441 4.335800 13 H 3.870758 4.181814 2.928493 1.805582 2.529851 14 H 3.447619 2.530239 1.805545 2.928963 4.181136 15 C 3.774532 2.828253 3.889778 4.517306 4.357175 16 C 2.422959 2.196192 3.471998 3.953611 3.503786 17 C 2.820114 3.503704 3.953564 3.472136 2.196168 18 C 4.161248 4.357003 4.516698 3.890489 2.828258 19 H 2.727174 2.514092 4.339960 4.933135 4.217533 20 H 3.262178 4.217548 4.933326 4.339967 2.513954 21 O 4.564999 3.051490 4.319787 5.373407 5.530368 22 O 5.175133 5.530171 5.372762 4.320691 3.051401 23 O 4.548352 4.029224 4.444718 4.445631 4.029344 11 12 13 14 15 11 H 0.000000 12 H 2.633581 0.000000 13 H 4.262047 4.922935 0.000000 14 H 4.922980 4.262364 2.304510 0.000000 15 C 5.198463 4.583464 3.373614 2.471562 0.000000 16 C 3.821114 3.243409 3.323979 2.733358 1.509430 17 C 3.243418 3.821091 2.734158 3.322701 2.412022 18 C 4.583493 5.198363 2.472721 3.371783 2.284048 19 H 4.110835 3.258886 4.417700 3.743499 2.169516 20 H 3.258868 4.110969 3.744117 4.416490 3.186283 21 O 6.237459 5.220803 4.253370 2.808616 1.219691 22 O 5.220792 6.237326 2.809318 4.251488 3.404415 23 O 5.508819 5.508737 2.895475 2.893693 1.398373 16 17 18 19 20 16 C 0.000000 17 C 1.549637 0.000000 18 C 2.411999 1.509409 0.000000 19 H 1.118703 2.224044 3.186336 0.000000 20 H 2.224012 1.118712 2.169481 2.384295 0.000000 21 O 2.503652 3.622473 3.404402 2.901575 4.354823 22 O 3.622441 2.503599 1.219689 4.354862 2.901494 23 O 2.398828 2.398827 1.398367 3.167623 3.167558 21 22 23 21 O 0.000000 22 O 4.423004 0.000000 23 O 2.222604 2.222622 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2893159 0.9292893 0.6904289 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.1410470196 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158547942621 A.U. after 12 cycles Convg = 0.4193D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.55D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.76D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.84D-03 Max=2.55D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.22D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.15D-04 Max=1.15D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.46D-05 Max=2.18D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.99D-06 Max=3.31D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.94D-07 Max=8.80D-06 LinEq1: Iter= 8 NonCon= 5 RMS=9.90D-08 Max=6.23D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.15D-08 Max=7.38D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=6.63D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.57 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000242569 -0.000843328 -0.001778682 2 6 -0.002310362 -0.000188841 -0.001814072 3 6 -0.002279688 0.000185945 -0.001824023 4 6 -0.000245506 0.000840099 -0.001785392 5 6 -0.001697748 0.000187797 0.001673710 6 6 -0.001694609 -0.000199925 0.001672490 7 1 0.000016410 -0.000058658 -0.000235876 8 1 -0.000337778 0.000095024 -0.000412245 9 1 -0.000332514 -0.000091182 -0.000409361 10 1 0.000015130 0.000058397 -0.000236478 11 1 -0.000215995 -0.000206533 0.000859325 12 1 -0.000215729 0.000204995 0.000858556 13 1 -0.000394028 0.000030003 0.000064362 14 1 -0.000400662 -0.000032909 0.000068022 15 6 0.000320966 -0.000209914 0.002381122 16 6 0.000639382 0.000138028 0.001854859 17 6 0.000641483 -0.000131239 0.001851981 18 6 0.000322703 0.000215002 0.002383583 19 1 0.000290129 0.000115822 0.000140082 20 1 0.000290878 -0.000115187 0.000140005 21 8 0.002164208 -0.000158211 -0.000967842 22 8 0.002170707 0.000162427 -0.000958529 23 8 0.003495191 0.000002386 -0.003525596 ------------------------------------------------------------------- Cartesian Forces: Max 0.003525596 RMS 0.001171990 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26006 NET REACTION COORDINATE UP TO THIS POINT = 4.76687 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.177451 -1.289287 -0.039061 2 6 0 -1.044435 -0.762487 1.397772 3 6 0 -1.045307 0.762409 1.397625 4 6 0 -1.178160 1.288770 -0.039380 5 6 0 -2.400056 0.671339 -0.657904 6 6 0 -2.399707 -0.672630 -0.657653 7 1 0 -1.205168 -2.407038 -0.050283 8 1 0 -1.894986 -1.152319 2.011650 9 1 0 -1.896690 1.151360 2.010913 10 1 0 -1.206388 2.406505 -0.050904 11 1 0 -3.188500 1.314893 -1.057615 12 1 0 -3.187840 -1.316716 -1.057128 13 1 0 -0.097794 1.154042 1.851503 14 1 0 -0.096204 -1.152923 1.851204 15 6 0 1.325103 -1.142083 -0.181142 16 6 0 0.022758 -0.774595 -0.851238 17 6 0 0.022376 0.774445 -0.851304 18 6 0 1.324501 1.142613 -0.181180 19 1 0 -0.004100 -1.189277 -1.890355 20 1 0 -0.004566 1.188987 -1.890482 21 8 0 1.845705 -2.211540 0.088899 22 8 0 1.844542 2.212366 0.088760 23 8 0 2.029497 0.000459 0.211186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536131 0.000000 3 C 2.508184 1.524897 0.000000 4 C 2.578057 2.508175 1.536128 0.000000 5 C 2.392025 2.849451 2.463502 1.502273 0.000000 6 C 1.502276 2.463658 2.849195 2.391972 1.343969 7 H 1.118151 2.197099 3.488178 3.695922 3.357583 8 H 2.176932 1.119041 2.182926 3.267947 3.272208 9 H 3.267485 2.182909 1.119043 2.176894 2.757967 10 H 3.695924 3.488180 2.197097 1.118150 2.191824 11 H 3.444347 3.865417 3.305560 2.253653 1.093424 12 H 2.253636 3.305735 3.865103 3.444297 2.175395 13 H 3.272574 2.185196 1.121232 2.181921 3.439554 14 H 2.181924 1.121242 2.185184 3.272125 3.864103 15 C 2.510902 2.872589 3.426140 3.492201 4.170445 16 C 1.537869 2.489396 2.925839 2.521665 2.828097 17 C 2.521570 2.925506 2.489533 1.537869 2.432327 18 C 3.492004 3.425544 2.872833 2.510932 3.784401 19 H 2.194093 3.475086 3.962828 3.308360 3.274360 20 H 3.308362 3.962599 3.475163 2.194051 2.743279 21 O 3.163288 3.487952 4.349148 4.627352 5.186057 22 O 4.627132 4.348499 3.488083 3.163254 4.576995 23 O 3.465628 3.382178 3.382695 3.465774 4.563588 6 7 8 9 10 6 C 0.000000 7 H 2.191801 0.000000 8 H 2.758628 2.510326 0.000000 9 H 3.271271 4.170003 2.303680 0.000000 10 H 3.357562 4.813542 4.170554 2.510576 0.000000 11 H 2.175411 4.336023 4.144962 3.333374 2.476661 12 H 1.093425 2.476596 3.334051 4.143832 4.336013 13 H 3.864117 4.186209 2.928284 1.805948 2.533140 14 H 3.439647 2.533427 1.805923 2.928648 4.185696 15 C 3.784397 2.831873 3.895820 4.521607 4.360950 16 C 2.432326 2.194128 3.466489 3.947847 3.502961 17 C 2.828077 3.502903 3.947810 3.466579 2.194111 18 C 4.170355 4.360777 4.521096 3.896334 2.831924 19 H 2.743249 2.512244 4.336180 4.927512 4.214110 20 H 3.274475 4.214163 4.927681 4.336177 2.512125 21 O 4.577019 3.060296 4.337244 5.385977 5.537251 22 O 5.185941 5.537052 5.385413 4.337882 3.060289 23 O 4.563527 4.040725 4.469019 4.469735 4.040878 11 12 13 14 15 11 H 0.000000 12 H 2.631609 0.000000 13 H 4.247506 4.910515 0.000000 14 H 4.910564 4.247756 2.306965 0.000000 15 C 5.213209 4.600489 3.380601 2.480052 0.000000 16 C 3.836761 3.262548 3.322496 2.731387 1.510026 17 C 3.262572 3.836770 2.731977 3.321499 2.412321 18 C 4.600543 5.213137 2.480898 3.379123 2.284696 19 H 4.135787 3.293434 4.416041 3.742869 2.165737 20 H 3.293472 4.135971 3.743309 4.415105 3.181784 21 O 6.252475 5.239337 4.267446 2.827967 1.219707 22 O 5.239384 6.252387 2.828423 4.265896 3.405142 23 O 5.528570 5.528487 2.923484 2.922080 1.398390 16 17 18 19 20 16 C 0.000000 17 C 1.549041 0.000000 18 C 2.412301 1.510013 0.000000 19 H 1.119128 2.221831 3.181850 0.000000 20 H 2.221808 1.119134 2.165706 2.378264 0.000000 21 O 2.504356 3.622791 3.405134 2.895556 4.347992 22 O 3.622766 2.504321 1.219706 4.348051 2.895498 23 O 2.399261 2.399265 1.398387 3.157129 3.157058 21 22 23 21 O 0.000000 22 O 4.423906 0.000000 23 O 2.222987 2.223000 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2924314 0.9250865 0.6868226 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.8783018356 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.159171406307 A.U. after 12 cycles Convg = 0.2495D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.57D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.75D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.83D-03 Max=2.41D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.08D-04 Max=4.27D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.15D-04 Max=1.13D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.48D-05 Max=2.25D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.12D-06 Max=3.49D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.06D-07 Max=8.20D-06 LinEq1: Iter= 8 NonCon= 5 RMS=9.94D-08 Max=6.27D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.15D-08 Max=7.23D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=6.75D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000469974 -0.000156169 -0.000673096 2 6 -0.001985368 -0.000075810 -0.000537034 3 6 -0.001962984 0.000074260 -0.000542008 4 6 -0.000471100 0.000153393 -0.000676639 5 6 -0.001260435 0.000082791 0.000733847 6 6 -0.001259639 -0.000091676 0.000732412 7 1 -0.000030474 -0.000004698 -0.000096904 8 1 -0.000218460 0.000019290 -0.000159601 9 1 -0.000215052 -0.000016380 -0.000157063 10 1 -0.000031256 0.000004483 -0.000097297 11 1 -0.000086127 -0.000096174 0.000347499 12 1 -0.000086117 0.000095177 0.000347138 13 1 -0.000243652 -0.000003179 0.000040454 14 1 -0.000248832 0.000001255 0.000042776 15 6 0.000798481 -0.000027230 0.000712292 16 6 0.000384786 0.000032791 0.000992735 17 6 0.000386033 -0.000028960 0.000989696 18 6 0.000799539 0.000031239 0.000712273 19 1 0.000119428 0.000034551 0.000086256 20 1 0.000119731 -0.000034347 0.000086107 21 8 0.001704438 0.000075510 -0.000362734 22 8 0.001708690 -0.000072369 -0.000355628 23 8 0.002548343 0.000002252 -0.002165482 ------------------------------------------------------------------- Cartesian Forces: Max 0.002548343 RMS 0.000727319 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26203 NET REACTION COORDINATE UP TO THIS POINT = 5.02890 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.180884 -1.289666 -0.041464 2 6 0 -1.058759 -0.762742 1.396212 3 6 0 -1.059479 0.762660 1.396041 4 6 0 -1.181595 1.289131 -0.041799 5 6 0 -2.406582 0.671321 -0.654860 6 6 0 -2.406231 -0.672668 -0.654622 7 1 0 -1.208166 -2.407384 -0.055091 8 1 0 -1.914915 -1.151959 2.002700 9 1 0 -1.916252 1.151190 2.002098 10 1 0 -1.209442 2.406831 -0.055737 11 1 0 -3.200769 1.314747 -1.042809 12 1 0 -3.200092 -1.316634 -1.042344 13 1 0 -0.115645 1.154187 1.857073 14 1 0 -0.114372 -1.153258 1.856985 15 6 0 1.330259 -1.142161 -0.178399 16 6 0 0.024562 -0.774457 -0.844075 17 6 0 0.024187 0.774328 -0.844163 18 6 0 1.329665 1.142719 -0.178443 19 1 0 0.002120 -1.187259 -1.884495 20 1 0 0.001670 1.186978 -1.884645 21 8 0 1.855040 -2.210765 0.087264 22 8 0 1.853894 2.211608 0.087159 23 8 0 2.042576 0.000472 0.199409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536058 0.000000 3 C 2.508625 1.525402 0.000000 4 C 2.578798 2.508615 1.536056 0.000000 5 C 2.392502 2.842545 2.455448 1.502707 0.000000 6 C 1.502706 2.455547 2.842380 2.392476 1.343989 7 H 1.118133 2.198510 3.489566 3.696635 3.357730 8 H 2.176320 1.119071 2.183019 3.267515 3.260170 9 H 3.267215 2.183009 1.119072 2.176296 2.744108 10 H 3.696635 3.489564 2.198510 1.118133 2.191823 11 H 3.444648 3.853958 3.292098 2.253828 1.093268 12 H 2.253817 3.292212 3.853753 3.444624 2.175262 13 H 3.272857 2.185515 1.121011 2.181782 3.433855 14 H 2.181779 1.121018 2.185506 3.272554 3.859104 15 C 2.519196 2.886307 3.437739 3.498465 4.180875 16 C 1.537116 2.488495 2.925063 2.521281 2.834879 17 C 2.521228 2.924831 2.488569 1.537114 2.440304 18 C 3.498302 3.437279 2.886425 2.519232 3.795883 19 H 2.192430 3.474006 3.961198 3.305937 3.281489 20 H 3.305982 3.961053 3.474044 2.192403 2.752808 21 O 3.175189 3.507184 4.364467 4.635417 5.197942 22 O 4.635228 4.363935 3.507187 3.175183 4.590723 23 O 3.480397 3.410734 3.411099 3.480532 4.579828 6 7 8 9 10 6 C 0.000000 7 H 2.191811 0.000000 8 H 2.744535 2.511989 0.000000 9 H 3.259555 4.170954 2.303149 0.000000 10 H 3.357720 4.814215 4.171311 2.512151 0.000000 11 H 2.175270 4.335933 4.124704 3.308806 2.476356 12 H 1.093269 2.476323 3.309243 4.123958 4.335928 13 H 3.859118 4.187452 2.928632 1.806440 2.534630 14 H 3.433912 2.534808 1.806430 2.928875 4.187113 15 C 3.795863 2.838943 3.910044 4.533637 4.365830 16 C 2.440288 2.192844 3.465286 3.946591 3.502118 17 C 2.834899 3.502088 3.946558 3.465333 2.192834 18 C 4.180825 4.365665 4.533236 3.910346 2.839031 19 H 2.752734 2.510023 4.334345 4.924845 4.210667 20 H 3.281650 4.210749 4.924974 4.334337 2.509927 21 O 4.590705 3.072809 4.359189 5.402960 5.543798 22 O 5.197880 5.543603 5.402481 4.359528 3.072874 23 O 4.579778 4.053376 4.499076 4.499573 4.053552 11 12 13 14 15 11 H 0.000000 12 H 2.631382 0.000000 13 H 4.237108 4.901570 0.000000 14 H 4.901602 4.237272 2.307445 0.000000 15 C 5.226263 4.615293 3.392197 2.495970 0.000000 16 C 3.847990 3.275921 3.321977 2.731029 1.511019 17 C 3.275951 3.848035 2.731395 3.321292 2.412882 18 C 4.615360 5.226226 2.496473 3.391124 2.284880 19 H 4.150538 3.313626 4.415378 3.743447 2.162580 20 H 3.313702 4.150762 3.743701 4.414744 3.178257 21 O 6.266379 5.256410 4.282374 2.851109 1.219789 22 O 5.256501 6.266342 2.851284 4.281200 3.404773 23 O 5.546448 5.546376 2.955812 2.954839 1.398479 16 17 18 19 20 16 C 0.000000 17 C 1.548785 0.000000 18 C 2.412866 1.511015 0.000000 19 H 1.119545 2.220496 3.178330 0.000000 20 H 2.220481 1.119550 2.162557 2.374237 0.000000 21 O 2.506197 3.623584 3.404773 2.892872 4.343739 22 O 3.623567 2.506185 1.219789 4.343821 2.892856 23 O 2.400366 2.400373 1.398479 3.149098 3.149028 21 22 23 21 O 0.000000 22 O 4.422373 0.000000 23 O 2.222007 2.222009 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2949654 0.9191073 0.6829673 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.4890555591 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.159531515509 A.U. after 11 cycles Convg = 0.8919D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.59D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.74D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.82D-03 Max=2.38D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.05D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.15D-04 Max=1.12D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.49D-05 Max=2.30D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.33D-06 Max=3.54D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.12D-07 Max=7.68D-06 LinEq1: Iter= 8 NonCon= 5 RMS=9.96D-08 Max=6.31D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.15D-08 Max=7.15D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=6.72D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000339226 -0.000001623 -0.000007842 2 6 -0.001341725 -0.000026708 0.000062135 3 6 -0.001328550 0.000025131 0.000059805 4 6 -0.000339170 -0.000000010 -0.000009551 5 6 -0.000467823 0.000022595 0.000031430 6 6 -0.000467728 -0.000026741 0.000029949 7 1 -0.000026256 0.000004033 -0.000014141 8 1 -0.000132447 0.000006849 -0.000063809 9 1 -0.000130913 -0.000005074 -0.000062001 10 1 -0.000026551 -0.000004142 -0.000014331 11 1 -0.000018858 -0.000025971 0.000070795 12 1 -0.000018881 0.000025540 0.000070539 13 1 -0.000158942 -0.000005083 0.000052966 14 1 -0.000162427 0.000004039 0.000054192 15 6 0.000519020 0.000008636 0.000142787 16 6 0.000103728 0.000005605 0.000700903 17 6 0.000104340 -0.000004264 0.000698705 18 6 0.000519446 -0.000006429 0.000141994 19 1 0.000024692 0.000015282 0.000055157 20 1 0.000024765 -0.000015300 0.000054997 21 8 0.001132781 0.000173813 -0.000220453 22 8 0.001134132 -0.000171640 -0.000216852 23 8 0.001396595 0.000001462 -0.001617372 ------------------------------------------------------------------- Cartesian Forces: Max 0.001617372 RMS 0.000438028 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26181 NET REACTION COORDINATE UP TO THIS POINT = 5.29071 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.184647 -1.289664 -0.039765 2 6 0 -1.074108 -0.762817 1.398632 3 6 0 -1.074695 0.762721 1.398445 4 6 0 -1.185351 1.289113 -0.040108 5 6 0 -2.409369 0.671313 -0.656519 6 6 0 -2.409018 -0.672693 -0.656299 7 1 0 -1.211827 -2.407372 -0.054295 8 1 0 -1.935423 -1.151917 1.997906 9 1 0 -1.936447 1.151301 1.997428 10 1 0 -1.213125 2.406802 -0.054952 11 1 0 -3.203870 1.314898 -1.043316 12 1 0 -3.203188 -1.316815 -1.042884 13 1 0 -0.134307 1.154101 1.866281 14 1 0 -0.133311 -1.153349 1.866365 15 6 0 1.335007 -1.142330 -0.177785 16 6 0 0.024884 -0.774527 -0.835503 17 6 0 0.024513 0.774405 -0.835612 18 6 0 1.334416 1.142910 -0.177843 19 1 0 0.003101 -1.185387 -1.877189 20 1 0 0.002653 1.185095 -1.877366 21 8 0 1.864385 -2.209473 0.084914 22 8 0 1.863240 2.210333 0.084830 23 8 0 2.054688 0.000484 0.185143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535830 0.000000 3 C 2.508550 1.525538 0.000000 4 C 2.578777 2.508538 1.535828 0.000000 5 C 2.392855 2.839594 2.452058 1.503282 0.000000 6 C 1.503280 2.452111 2.839508 2.392850 1.344006 7 H 1.118133 2.198755 3.489806 3.696606 3.357838 8 H 2.175947 1.119103 2.183128 3.267222 3.254960 9 H 3.267058 2.183124 1.119103 2.175935 2.738152 10 H 3.696606 3.489802 2.198756 1.118132 2.191986 11 H 3.445013 3.849142 3.286409 2.254220 1.093182 12 H 2.254216 3.286472 3.849031 3.445008 2.175334 13 H 3.272341 2.185520 1.120883 2.181111 3.431255 14 H 2.181106 1.120887 2.185515 3.272162 3.856782 15 C 2.527729 2.903956 3.452591 3.504722 4.187940 16 C 1.536727 2.489835 2.926214 2.521097 2.836913 17 C 2.521075 2.926067 2.489861 1.536725 2.442639 18 C 3.504591 3.452254 2.903970 2.527761 3.803611 19 H 2.190376 3.474183 3.960625 3.303094 3.279844 20 H 3.303163 3.960548 3.474193 2.190363 2.751779 21 O 3.187192 3.528939 4.381494 4.642911 5.207074 22 O 4.642749 4.381063 3.528828 3.187188 4.601453 23 O 3.494046 3.441591 3.441823 3.494160 4.591972 6 7 8 9 10 6 C 0.000000 7 H 2.191982 0.000000 8 H 2.738385 2.512227 0.000000 9 H 3.254619 4.171186 2.303218 0.000000 10 H 3.357836 4.814173 4.171381 2.512318 0.000000 11 H 2.175336 4.336091 4.116208 3.298371 2.476325 12 H 1.093182 2.476315 3.298609 4.115790 4.336090 13 H 3.856799 4.187332 2.929004 1.806908 2.534609 14 H 3.431283 2.534700 1.806906 2.929144 4.187138 15 C 3.803585 2.846392 3.928032 4.549144 4.370858 16 C 2.442614 2.192241 3.466040 3.947294 3.501825 17 C 2.836956 3.501813 3.947264 3.466054 2.192236 18 C 4.187915 4.370711 4.548842 3.928158 2.846488 19 H 2.751681 2.508434 4.333054 4.922866 4.207561 20 H 3.280021 4.207656 4.922956 4.333045 2.508361 21 O 4.601420 3.085713 4.383663 5.422069 5.549831 22 O 5.207043 5.549648 5.421663 4.383743 3.085800 23 O 4.591935 4.065122 4.531569 4.531877 4.065294 11 12 13 14 15 11 H 0.000000 12 H 2.631713 0.000000 13 H 4.232473 4.897622 0.000000 14 H 4.897634 4.232563 2.307450 0.000000 15 C 5.233404 4.623208 3.407446 2.516869 0.000000 16 C 3.851459 3.279867 3.323340 2.732878 1.511389 17 C 3.279898 3.851521 2.733061 3.322924 2.413297 18 C 4.623274 5.233392 2.517085 3.406731 2.285240 19 H 4.151076 3.315664 4.416521 3.746176 2.159584 20 H 3.315762 4.151305 3.746280 4.416144 3.175004 21 O 6.275452 5.267738 4.299031 2.877457 1.219854 22 O 5.267839 6.275444 2.877393 4.298190 3.404166 23 O 5.557808 5.557750 2.991447 2.990849 1.398456 16 17 18 19 20 16 C 0.000000 17 C 1.548932 0.000000 18 C 2.413287 1.511390 0.000000 19 H 1.119995 2.219487 3.175081 0.000000 20 H 2.219480 1.119998 2.159572 2.370482 0.000000 21 O 2.507987 3.624365 3.404170 2.891881 4.340470 22 O 3.624356 2.507991 1.219854 4.340570 2.891904 23 O 2.400513 2.400521 1.398459 3.141419 3.141352 21 22 23 21 O 0.000000 22 O 4.419805 0.000000 23 O 2.220398 2.220393 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962548 0.9133082 0.6797252 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.1004468606 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.159743468544 A.U. after 12 cycles Convg = 0.2932D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.60D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.85D-02 Max=1.76D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.82D-03 Max=2.40D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.06D-04 Max=4.25D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.14D-04 Max=1.10D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.49D-05 Max=2.32D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.49D-06 Max=3.50D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.15D-07 Max=7.14D-06 LinEq1: Iter= 8 NonCon= 3 RMS=9.99D-08 Max=6.30D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.16D-08 Max=7.11D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=6.61D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000196947 0.000005863 0.000189492 2 6 -0.000806596 -0.000012084 0.000197736 3 6 -0.000800669 0.000010346 0.000197012 4 6 -0.000196311 -0.000006545 0.000188969 5 6 -0.000045410 0.000000302 -0.000179181 6 6 -0.000045476 -0.000001023 -0.000180154 7 1 -0.000015988 0.000001786 0.000013820 8 1 -0.000069732 0.000005658 -0.000028262 9 1 -0.000069484 -0.000004808 -0.000027146 10 1 -0.000015986 -0.000001812 0.000013807 11 1 0.000003332 0.000000785 -0.000028319 12 1 0.000003328 -0.000000824 -0.000028480 13 1 -0.000103529 -0.000005020 0.000047049 14 1 -0.000105526 0.000004614 0.000047465 15 6 0.000293683 0.000016641 0.000022945 16 6 0.000010360 0.000002163 0.000492677 17 6 0.000010554 -0.000002152 0.000491509 18 6 0.000293553 -0.000015887 0.000022242 19 1 -0.000002040 0.000007716 0.000036649 20 1 -0.000002060 -0.000007812 0.000036561 21 8 0.000586938 0.000098047 -0.000215084 22 8 0.000586471 -0.000096675 -0.000214492 23 8 0.000687533 0.000000720 -0.001096816 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096816 RMS 0.000262773 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26285 NET REACTION COORDINATE UP TO THIS POINT = 5.55356 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.188078 -1.289688 -0.035732 2 6 0 -1.089223 -0.762809 1.403156 3 6 0 -1.089718 0.762686 1.402966 4 6 0 -1.188765 1.289127 -0.036068 5 6 0 -2.409222 0.671328 -0.660827 6 6 0 -2.408876 -0.672706 -0.660627 7 1 0 -1.215265 -2.407400 -0.050282 8 1 0 -1.955461 -1.151914 1.995361 9 1 0 -1.956278 1.151376 1.994973 10 1 0 -1.216546 2.406820 -0.050922 11 1 0 -3.201104 1.315054 -1.052704 12 1 0 -3.200426 -1.316958 -1.052311 13 1 0 -0.152823 1.153954 1.877648 14 1 0 -0.152017 -1.153346 1.877831 15 6 0 1.339202 -1.142524 -0.177861 16 6 0 0.024566 -0.774637 -0.826169 17 6 0 0.024196 0.774508 -0.826295 18 6 0 1.338611 1.143116 -0.177938 19 1 0 0.001698 -1.183583 -1.869085 20 1 0 0.001239 1.183269 -1.869283 21 8 0 1.872287 -2.208700 0.081367 22 8 0 1.871129 2.209579 0.081276 23 8 0 2.065726 0.000494 0.170551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535504 0.000000 3 C 2.508340 1.525495 0.000000 4 C 2.578815 2.508329 1.535503 0.000000 5 C 2.393224 2.838868 2.451260 1.503833 0.000000 6 C 1.503831 2.451286 2.838828 2.393226 1.344033 7 H 1.118137 2.198420 3.489576 3.696649 3.358104 8 H 2.175592 1.119142 2.183149 3.266988 3.253528 9 H 3.266908 2.183148 1.119142 2.175587 2.736581 10 H 3.696649 3.489571 2.198421 1.118137 2.192348 11 H 3.445459 3.848221 3.285328 2.254712 1.093174 12 H 2.254712 3.285359 3.848168 3.445462 2.175441 13 H 3.271722 2.185399 1.120797 2.180311 3.430469 14 H 2.180307 1.120799 2.185396 3.271625 3.856059 15 C 2.535548 2.922507 3.468212 3.510506 4.192135 16 C 1.536415 2.492098 2.928145 2.521022 2.835749 17 C 2.521013 2.928054 2.492098 1.536413 2.441219 18 C 3.510401 3.467966 2.922460 2.535563 3.808151 19 H 2.188152 3.474870 3.960489 3.300220 3.273090 20 H 3.300288 3.960453 3.474866 2.188148 2.744589 21 O 3.197519 3.550812 4.398777 4.649584 5.213131 22 O 4.649441 4.398424 3.550630 3.197492 4.608507 23 O 3.506332 3.472125 3.472263 3.506419 4.600691 6 7 8 9 10 6 C 0.000000 7 H 2.192348 0.000000 8 H 2.736695 2.511731 0.000000 9 H 3.253357 4.170978 2.303290 0.000000 10 H 3.358105 4.814220 4.171074 2.511779 0.000000 11 H 2.175440 4.336481 4.114397 3.296167 2.476689 12 H 1.093174 2.476690 3.296283 4.114185 4.336482 13 H 3.856073 4.186758 2.929231 1.807269 2.533883 14 H 3.430481 2.533924 1.807271 2.929304 4.186656 15 C 3.808134 2.853330 3.946871 4.565454 4.375592 16 C 2.441195 2.192053 3.467546 3.948684 3.501861 17 C 2.835792 3.501857 3.948657 3.467544 2.192050 18 C 4.192118 4.375471 4.565228 3.946886 2.853404 19 H 2.744492 2.507344 4.331907 4.921042 4.204858 20 H 3.273246 4.204943 4.921100 4.331901 2.507292 21 O 4.608491 3.096739 4.408155 5.441499 5.555306 22 O 5.213101 5.555144 5.441153 4.408069 3.096792 23 O 4.600665 4.075736 4.563762 4.563941 4.075876 11 12 13 14 15 11 H 0.000000 12 H 2.632012 0.000000 13 H 4.231422 4.896729 0.000000 14 H 4.896730 4.231466 2.307300 0.000000 15 C 5.236356 4.626372 3.424189 2.539630 0.000000 16 C 3.850074 3.278083 3.325892 2.736095 1.511262 17 C 3.278111 3.850131 2.736169 3.325653 2.413446 18 C 4.626423 5.236349 2.539671 3.423725 2.285640 19 H 4.143382 3.307342 4.418820 3.750190 2.156581 20 H 3.307441 4.143577 3.750211 4.418611 3.171808 21 O 6.280308 5.273790 4.316844 2.904972 1.219881 22 O 5.273863 6.280299 2.904767 4.316247 3.403923 23 O 5.564523 5.564480 3.027641 3.027298 1.398470 16 17 18 19 20 16 C 0.000000 17 C 1.549145 0.000000 18 C 2.413440 1.511266 0.000000 19 H 1.120462 2.218567 3.171883 0.000000 20 H 2.218564 1.120463 2.156577 2.366852 0.000000 21 O 2.508831 3.624752 3.403927 2.890369 4.337201 22 O 3.624747 2.508839 1.219881 4.337307 2.890413 23 O 2.400128 2.400134 1.398472 3.134065 3.134005 21 22 23 21 O 0.000000 22 O 4.418279 0.000000 23 O 2.219440 2.219435 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2964344 0.9082974 0.6770780 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.7449900811 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.159865132678 A.U. after 12 cycles Convg = 0.3386D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.60D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.85D-02 Max=1.76D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.83D-03 Max=2.42D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.06D-04 Max=4.25D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.14D-04 Max=1.10D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.48D-05 Max=2.33D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.52D-06 Max=3.59D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.13D-07 Max=6.79D-06 LinEq1: Iter= 8 NonCon= 3 RMS=1.00D-07 Max=6.29D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.16D-08 Max=7.12D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=6.46D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000102392 0.000011344 0.000131201 2 6 -0.000400968 -0.000009897 0.000120117 3 6 -0.000399035 0.000008432 0.000120145 4 6 -0.000101834 -0.000011604 0.000131348 5 6 0.000034712 0.000007551 -0.000117072 6 6 0.000034647 -0.000007147 -0.000117599 7 1 -0.000007681 0.000001989 0.000010906 8 1 -0.000025145 0.000005402 -0.000018813 9 1 -0.000025366 -0.000005094 -0.000018221 10 1 -0.000007614 -0.000001991 0.000010984 11 1 0.000018534 -0.000004271 -0.000019393 12 1 0.000018562 0.000004392 -0.000019465 13 1 -0.000063170 -0.000004702 0.000027308 14 1 -0.000064106 0.000004591 0.000027317 15 6 0.000164065 0.000024913 0.000008263 16 6 0.000014101 0.000005900 0.000267897 17 6 0.000014133 -0.000006093 0.000267487 18 6 0.000163818 -0.000024722 0.000007718 19 1 -0.000001843 0.000003516 0.000020308 20 1 -0.000001886 -0.000003583 0.000020299 21 8 0.000244416 0.000037321 -0.000151090 22 8 0.000243971 -0.000036500 -0.000151954 23 8 0.000250083 0.000000251 -0.000557691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000557691 RMS 0.000131292 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26494 NET REACTION COORDINATE UP TO THIS POINT = 5.81850 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.191277 -1.289729 -0.031057 2 6 0 -1.104490 -0.762811 1.408240 3 6 0 -1.104916 0.762601 1.408076 4 6 0 -1.191939 1.289152 -0.031342 5 6 0 -2.408085 0.671362 -0.665712 6 6 0 -2.407746 -0.672705 -0.665553 7 1 0 -1.218454 -2.407447 -0.045452 8 1 0 -1.975812 -1.151919 1.993043 9 1 0 -1.976479 1.151351 1.992756 10 1 0 -1.219687 2.406852 -0.045990 11 1 0 -3.196549 1.315231 -1.064151 12 1 0 -3.195885 -1.317066 -1.063839 13 1 0 -0.171843 1.153793 1.890093 14 1 0 -0.171178 -1.153376 1.890303 15 6 0 1.343280 -1.142691 -0.177914 16 6 0 0.024241 -0.774715 -0.816528 17 6 0 0.023866 0.774584 -0.816659 18 6 0 1.342695 1.143302 -0.178034 19 1 0 -0.000070 -1.181789 -1.860655 20 1 0 -0.000581 1.181468 -1.860857 21 8 0 1.879952 -2.208289 0.076325 22 8 0 1.878801 2.209199 0.076144 23 8 0 2.075709 0.000510 0.157521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535172 0.000000 3 C 2.508111 1.525412 0.000000 4 C 2.578881 2.508106 1.535171 0.000000 5 C 2.393593 2.838571 2.450953 1.504361 0.000000 6 C 1.504361 2.450962 2.838557 2.393594 1.344067 7 H 1.118141 2.197962 3.489246 3.696721 3.358424 8 H 2.175194 1.119197 2.183125 3.266714 3.252721 9 H 3.266685 2.183125 1.119196 2.175193 2.735713 10 H 3.696721 3.489243 2.197963 1.118141 2.192777 11 H 3.445898 3.848075 3.285153 2.255180 1.093158 12 H 2.255180 3.285165 3.848056 3.445900 2.175541 13 H 3.271218 2.185265 1.120712 2.179640 3.430110 14 H 2.179638 1.120713 2.185263 3.271179 3.855727 15 C 2.543063 2.941389 3.484130 3.516060 4.195411 16 C 1.536128 2.494748 2.930392 2.520943 2.833742 17 C 2.520939 2.930349 2.494741 1.536127 2.438816 18 C 3.516000 3.483998 2.941338 2.543061 3.811680 19 H 2.185876 3.475768 3.960547 3.297346 3.265057 20 H 3.297384 3.960534 3.475763 2.185877 2.735810 21 O 3.207450 3.573556 4.416920 4.656200 5.218263 22 O 4.656112 4.416713 3.573409 3.207411 4.614400 23 O 3.517596 3.501518 3.501577 3.517640 4.607837 6 7 8 9 10 6 C 0.000000 7 H 2.192777 0.000000 8 H 2.735754 2.511056 0.000000 9 H 3.252657 4.170604 2.303270 0.000000 10 H 3.358425 4.814300 4.170640 2.511076 0.000000 11 H 2.175541 4.336927 4.113814 3.295468 2.477149 12 H 1.093159 2.477151 3.295510 4.113734 4.336928 13 H 3.855734 4.186187 2.929370 1.807555 2.533092 14 H 3.430114 2.533107 1.807557 2.929398 4.186147 15 C 3.811676 2.860006 3.966045 4.582056 4.380121 16 C 2.438803 2.191955 3.469321 3.950276 3.501922 17 C 2.833763 3.501919 3.950260 3.469315 2.191953 18 C 4.195398 4.380055 4.581932 3.966019 2.860034 19 H 2.735752 2.506324 4.330755 4.919198 4.202240 20 H 3.265142 4.202287 4.919226 4.330752 2.506299 21 O 4.614408 3.107187 4.433581 5.461863 5.560778 22 O 5.218235 5.560683 5.461654 4.433467 3.107187 23 O 4.607824 4.085458 4.594786 4.594861 4.085528 11 12 13 14 15 11 H 0.000000 12 H 2.632297 0.000000 13 H 4.231130 4.896498 0.000000 14 H 4.896497 4.231147 2.307168 0.000000 15 C 5.238018 4.628098 3.441815 2.563439 0.000000 16 C 3.847424 3.274831 3.329173 2.740166 1.510993 17 C 3.274846 3.847453 2.740185 3.329071 2.413461 18 C 4.628120 5.238012 2.563413 3.441592 2.285993 19 H 4.133643 3.296430 4.421828 3.754967 2.153540 20 H 3.296490 4.133749 3.754960 4.421742 3.168592 21 O 6.283847 5.278103 4.336268 2.934365 1.219899 22 O 5.278127 6.283832 2.934184 4.335954 3.403895 23 O 5.569351 5.569330 3.063227 3.063085 1.398528 16 17 18 19 20 16 C 0.000000 17 C 1.549298 0.000000 18 C 2.413459 1.510995 0.000000 19 H 1.120938 2.217632 3.168640 0.000000 20 H 2.217631 1.120938 2.153541 2.363256 0.000000 21 O 2.509181 3.624915 3.403896 2.887919 4.333535 22 O 3.624914 2.509184 1.219899 4.333607 2.887954 23 O 2.399639 2.399641 1.398528 3.127255 3.127218 21 22 23 21 O 0.000000 22 O 4.417489 0.000000 23 O 2.218943 2.218942 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962199 0.9035763 0.6745993 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4008793318 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.159909084998 A.U. after 12 cycles Convg = 0.2892D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.60D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.85D-02 Max=1.75D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.83D-03 Max=2.39D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.03D-04 Max=4.24D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.14D-04 Max=1.10D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.48D-05 Max=2.33D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.50D-06 Max=3.70D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.09D-07 Max=6.49D-06 LinEq1: Iter= 8 NonCon= 3 RMS=1.00D-07 Max=6.28D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.17D-08 Max=7.13D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=6.30D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025482 0.000014808 0.000020824 2 6 -0.000034010 -0.000011615 -0.000002659 3 6 -0.000033700 0.000010773 -0.000002513 4 6 -0.000025443 -0.000014941 0.000020989 5 6 0.000015982 0.000011075 0.000003049 6 6 0.000016011 -0.000010910 0.000002839 7 1 -0.000000981 0.000002448 0.000001340 8 1 0.000017442 0.000005959 -0.000015867 9 1 0.000017045 -0.000005783 -0.000015495 10 1 -0.000000998 -0.000002456 0.000001411 11 1 0.000016255 -0.000007964 0.000006545 12 1 0.000016362 0.000008107 0.000006561 13 1 -0.000027622 -0.000005058 0.000001618 14 1 -0.000028031 0.000005074 0.000001462 15 6 0.000058980 0.000013647 0.000008177 16 6 0.000023457 0.000006164 0.000035891 17 6 0.000023624 -0.000006015 0.000035897 18 6 0.000058947 -0.000013134 0.000007965 19 1 0.000002000 -0.000000090 0.000003355 20 1 0.000001992 0.000000085 0.000003401 21 8 -0.000000989 0.000027710 -0.000025986 22 8 -0.000000909 -0.000027746 -0.000026997 23 8 -0.000089933 -0.000000136 -0.000071806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089933 RMS 0.000023121 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26426 NET REACTION COORDINATE UP TO THIS POINT = 6.08275 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000892 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.050419 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy Rx Coord 1 -0.10949 -6.08275 2 -0.10945 -5.81850 3 -0.10932 -5.55356 4 -0.10911 -5.29071 5 -0.10875 -5.02890 6 -0.10812 -4.76687 7 -0.10700 -4.50680 8 -0.10484 -4.24502 9 -0.10106 -3.98060 10 -0.09558 -3.71544 11 -0.08866 -3.45011 12 -0.08070 -3.18472 13 -0.07206 -2.91931 14 -0.06309 -2.65390 15 -0.05405 -2.38850 16 -0.04516 -2.12309 17 -0.03660 -1.85769 18 -0.02848 -1.59230 19 -0.02096 -1.32692 20 -0.01417 -1.06154 21 -0.00834 -0.79617 22 -0.00381 -0.53079 23 -0.00095 -0.26543 24 0.00000 0.00000 25 -0.00078 0.26531 26 -0.00275 0.53062 27 -0.00534 0.79593 28 -0.00814 1.06124 29 -0.01092 1.32655 30 -0.01354 1.59188 31 -0.01597 1.85723 32 -0.01818 2.12261 33 -0.02020 2.38800 34 -0.02202 2.65340 35 -0.02367 2.91880 36 -0.02517 3.18420 37 -0.02653 3.44960 38 -0.02777 3.71500 39 -0.02891 3.98040 40 -0.02996 4.24581 41 -0.03092 4.51121 42 -0.03181 4.77661 43 -0.03264 5.04201 44 -0.03341 5.30741 45 -0.03412 5.57282 46 -0.03478 5.83823 47 -0.03540 6.10361 48 -0.03597 6.36902 49 -0.03651 6.63442 50 -0.03702 6.89982 51 -0.03749 7.16522 52 -0.03794 7.43063 53 -0.03836 7.69603 54 -0.03876 7.96144 55 -0.03914 8.22685 56 -0.03951 8.49223 57 -0.03985 8.75761 58 -0.04018 9.02302 59 -0.04050 9.28844 60 -0.04080 9.55385 61 -0.04109 9.81927 62 -0.04136 10.08469 63 -0.04162 10.35009 64 -0.04186 10.61552 65 -0.04210 10.88094 66 -0.04232 11.14637 67 -0.04252 11.41179 68 -0.04272 11.67720 69 -0.04290 11.94257 70 -0.04307 12.20793 71 -0.04323 12.47335 72 -0.04338 12.73878 73 -0.04352 13.00416 74 -0.04365 13.26952 -------------------------------------------------------------------------- Total number of points: 73 Total number of gradient calculations: 74 Total number of Hessian calculations: 74 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.191277 -1.289729 -0.031057 2 6 0 -1.104490 -0.762811 1.408240 3 6 0 -1.104916 0.762601 1.408076 4 6 0 -1.191939 1.289152 -0.031342 5 6 0 -2.408085 0.671362 -0.665712 6 6 0 -2.407746 -0.672705 -0.665553 7 1 0 -1.218454 -2.407447 -0.045452 8 1 0 -1.975812 -1.151919 1.993043 9 1 0 -1.976479 1.151351 1.992756 10 1 0 -1.219687 2.406852 -0.045990 11 1 0 -3.196549 1.315231 -1.064151 12 1 0 -3.195885 -1.317066 -1.063839 13 1 0 -0.171843 1.153793 1.890093 14 1 0 -0.171178 -1.153376 1.890303 15 6 0 1.343280 -1.142691 -0.177914 16 6 0 0.024241 -0.774715 -0.816528 17 6 0 0.023866 0.774584 -0.816659 18 6 0 1.342695 1.143302 -0.178034 19 1 0 -0.000070 -1.181789 -1.860655 20 1 0 -0.000581 1.181468 -1.860857 21 8 0 1.879952 -2.208289 0.076325 22 8 0 1.878801 2.209199 0.076144 23 8 0 2.075709 0.000510 0.157521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535172 0.000000 3 C 2.508111 1.525412 0.000000 4 C 2.578881 2.508106 1.535171 0.000000 5 C 2.393593 2.838571 2.450953 1.504361 0.000000 6 C 1.504361 2.450962 2.838557 2.393594 1.344067 7 H 1.118141 2.197962 3.489246 3.696721 3.358424 8 H 2.175194 1.119197 2.183125 3.266714 3.252721 9 H 3.266685 2.183125 1.119196 2.175193 2.735713 10 H 3.696721 3.489243 2.197963 1.118141 2.192777 11 H 3.445898 3.848075 3.285153 2.255180 1.093158 12 H 2.255180 3.285165 3.848056 3.445900 2.175541 13 H 3.271218 2.185265 1.120712 2.179640 3.430110 14 H 2.179638 1.120713 2.185263 3.271179 3.855727 15 C 2.543063 2.941389 3.484130 3.516060 4.195411 16 C 1.536128 2.494748 2.930392 2.520943 2.833742 17 C 2.520939 2.930349 2.494741 1.536127 2.438816 18 C 3.516000 3.483998 2.941338 2.543061 3.811680 19 H 2.185876 3.475768 3.960547 3.297346 3.265057 20 H 3.297384 3.960534 3.475763 2.185877 2.735810 21 O 3.207450 3.573556 4.416920 4.656200 5.218263 22 O 4.656112 4.416713 3.573409 3.207411 4.614400 23 O 3.517596 3.501518 3.501577 3.517640 4.607837 6 7 8 9 10 6 C 0.000000 7 H 2.192777 0.000000 8 H 2.735754 2.511056 0.000000 9 H 3.252657 4.170604 2.303270 0.000000 10 H 3.358425 4.814300 4.170640 2.511076 0.000000 11 H 2.175541 4.336927 4.113814 3.295468 2.477149 12 H 1.093159 2.477151 3.295510 4.113734 4.336928 13 H 3.855734 4.186187 2.929370 1.807555 2.533092 14 H 3.430114 2.533107 1.807557 2.929398 4.186147 15 C 3.811676 2.860006 3.966045 4.582056 4.380121 16 C 2.438803 2.191955 3.469321 3.950276 3.501922 17 C 2.833763 3.501919 3.950260 3.469315 2.191953 18 C 4.195398 4.380055 4.581932 3.966019 2.860034 19 H 2.735752 2.506324 4.330755 4.919198 4.202240 20 H 3.265142 4.202287 4.919226 4.330752 2.506299 21 O 4.614408 3.107187 4.433581 5.461863 5.560778 22 O 5.218235 5.560683 5.461654 4.433467 3.107187 23 O 4.607824 4.085458 4.594786 4.594861 4.085528 11 12 13 14 15 11 H 0.000000 12 H 2.632297 0.000000 13 H 4.231130 4.896498 0.000000 14 H 4.896497 4.231147 2.307168 0.000000 15 C 5.238018 4.628098 3.441815 2.563439 0.000000 16 C 3.847424 3.274831 3.329173 2.740166 1.510993 17 C 3.274846 3.847453 2.740185 3.329071 2.413461 18 C 4.628120 5.238012 2.563413 3.441592 2.285993 19 H 4.133643 3.296430 4.421828 3.754967 2.153540 20 H 3.296490 4.133749 3.754960 4.421742 3.168592 21 O 6.283847 5.278103 4.336268 2.934365 1.219899 22 O 5.278127 6.283832 2.934184 4.335954 3.403895 23 O 5.569351 5.569330 3.063227 3.063085 1.398528 16 17 18 19 20 16 C 0.000000 17 C 1.549298 0.000000 18 C 2.413459 1.510995 0.000000 19 H 1.120938 2.217632 3.168640 0.000000 20 H 2.217631 1.120938 2.153541 2.363256 0.000000 21 O 2.509181 3.624915 3.403896 2.887919 4.333535 22 O 3.624914 2.509184 1.219899 4.333607 2.887954 23 O 2.399639 2.399641 1.398528 3.127255 3.127218 21 22 23 21 O 0.000000 22 O 4.417489 0.000000 23 O 2.218943 2.218942 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962199 0.9035763 0.6745993 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.59343 -1.48283 -1.45386 -1.37367 -1.21541 Alpha occ. eigenvalues -- -1.21098 -1.17971 -0.97496 -0.90157 -0.87235 Alpha occ. eigenvalues -- -0.84118 -0.79485 -0.69155 -0.68120 -0.66652 Alpha occ. eigenvalues -- -0.66011 -0.63042 -0.59973 -0.58572 -0.56733 Alpha occ. eigenvalues -- -0.55266 -0.54985 -0.53139 -0.51674 -0.51227 Alpha occ. eigenvalues -- -0.50697 -0.48905 -0.46004 -0.44735 -0.44299 Alpha occ. eigenvalues -- -0.43112 -0.42944 -0.41801 -0.38787 Alpha virt. eigenvalues -- 0.00601 0.01998 0.03489 0.05509 0.07887 Alpha virt. eigenvalues -- 0.08988 0.09106 0.10258 0.11278 0.12025 Alpha virt. eigenvalues -- 0.12499 0.12502 0.12752 0.13203 0.13348 Alpha virt. eigenvalues -- 0.13558 0.14482 0.14960 0.15744 0.16064 Alpha virt. eigenvalues -- 0.16073 0.16577 0.16663 0.17933 0.18791 Alpha virt. eigenvalues -- 0.19314 0.21987 0.22409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.067026 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.164542 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.164543 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.067026 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.163523 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.163523 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.877478 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.901331 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.901331 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.877478 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.854440 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854440 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.902740 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.902743 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.694827 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.136844 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.136842 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.694827 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.857609 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.857610 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.254973 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.254974 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.249330 Mulliken atomic charges: 1 1 C -0.067026 2 C -0.164542 3 C -0.164543 4 C -0.067026 5 C -0.163523 6 C -0.163523 7 H 0.122522 8 H 0.098669 9 H 0.098669 10 H 0.122522 11 H 0.145560 12 H 0.145560 13 H 0.097260 14 H 0.097257 15 C 0.305173 16 C -0.136844 17 C -0.136842 18 C 0.305173 19 H 0.142391 20 H 0.142390 21 O -0.254973 22 O -0.254974 23 O -0.249330 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055496 2 C 0.031385 3 C 0.031386 4 C 0.055496 5 C -0.017964 6 C -0.017963 15 C 0.305173 16 C 0.005547 17 C 0.005548 18 C 0.305173 21 O -0.254973 22 O -0.254974 23 O -0.249330 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.035635 2 C -0.061462 3 C -0.061464 4 C 0.035634 5 C -0.149138 6 C -0.149138 7 H 0.064869 8 H 0.046348 9 H 0.046348 10 H 0.064869 11 H 0.129789 12 H 0.129789 13 H 0.041474 14 H 0.041470 15 C 1.132099 16 C -0.163091 17 C -0.163087 18 C 1.132093 19 H 0.091463 20 H 0.091463 21 O -0.714108 22 O -0.714104 23 O -0.907734 Sum of APT charges= 0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.100504 2 C 0.026356 3 C 0.026357 4 C 0.100503 5 C -0.019349 6 C -0.019349 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 1.132099 16 C -0.071628 17 C -0.071624 18 C 1.132093 19 H 0.000000 20 H 0.000000 21 O -0.714108 22 O -0.714104 23 O -0.907734 Sum of APT charges= 0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9769 Y= -0.0013 Z= -1.6909 Tot= 5.2563 N-N= 4.754008793318D+02 E-N=-8.524126037034D+02 KE=-4.740271848851D+01 Exact polarizability: 81.250 -0.007 110.528 10.375 -0.001 56.835 Approx polarizability: 55.163 -0.010 94.382 9.027 -0.001 39.464 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025482 0.000014808 0.000020824 2 6 -0.000034010 -0.000011615 -0.000002659 3 6 -0.000033700 0.000010773 -0.000002513 4 6 -0.000025443 -0.000014941 0.000020989 5 6 0.000015982 0.000011075 0.000003049 6 6 0.000016011 -0.000010910 0.000002839 7 1 -0.000000981 0.000002448 0.000001340 8 1 0.000017442 0.000005959 -0.000015867 9 1 0.000017045 -0.000005783 -0.000015495 10 1 -0.000000998 -0.000002456 0.000001411 11 1 0.000016255 -0.000007964 0.000006545 12 1 0.000016362 0.000008107 0.000006561 13 1 -0.000027622 -0.000005058 0.000001618 14 1 -0.000028031 0.000005074 0.000001462 15 6 0.000058980 0.000013647 0.000008177 16 6 0.000023457 0.000006164 0.000035891 17 6 0.000023624 -0.000006015 0.000035897 18 6 0.000058947 -0.000013134 0.000007965 19 1 0.000002000 -0.000000090 0.000003355 20 1 0.000001992 0.000000085 0.000003401 21 8 -0.000000989 0.000027710 -0.000025986 22 8 -0.000000909 -0.000027746 -0.000026997 23 8 -0.000089933 -0.000000136 -0.000071806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089933 RMS 0.000023121 This type of calculation cannot be archived. SCIENCE AND PEACE WILL TRIUMPH OVER IGNORANCE AND WAR -- PASTEUR Job cpu time: 0 days 0 hours 2 minutes 54.0 seconds. File lengths (MBytes): RWF= 41 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 13 20:48:55 2011.