Entering Link 1 = C:\G09W\l1.exe PID= 4288. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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: EM64W-G09RevC.01 23-Sep-2011 05-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\lkb110\COMPUTATIONAL LABS (M. BEARPARK)\2nd diels alder\TS 1_IRC_SE_AM1.chk ---------------------------------------------------- # irc=(maxpoints=100,calcall) ram1 geom=connectivity ---------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=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=2,116=1/1,2,3; 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=100,44=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=2,116=1,135=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=100,44=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; -------------- TS1_IRC_SE_AM1 -------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.32787 0.37705 0. C -0.32882 -1.02015 -0.00121 C -0.78508 -1.67757 -1.14156 C -1.88221 -1.08054 -1.95497 C -1.88205 0.44247 -1.95265 C -0.78348 1.03684 -1.13923 O 2.67364 -0.32004 -1.21825 C 0.79644 -1.02441 -2.46349 C 0.79648 0.38406 -2.46353 C 1.98593 -1.45969 -1.68021 O 2.46854 -2.53962 -1.37916 C 1.98594 0.81953 -1.68048 O 2.46841 1.89953 -1.37941 H 0.3778 -1.66893 -3.24055 H 0.37661 1.02885 -3.23979 H -1.83155 -1.46184 -3.00943 H -2.85742 -1.44912 -1.52928 H -1.8333 0.82708 -3.00597 H -2.85643 0.80982 -1.52394 H -0.63523 -2.76452 -1.24766 H 0.16669 -1.57697 0.8086 H 0.16878 0.93183 0.81052 H -0.6324 2.12379 -1.24363 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 = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. 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 -0.327869 0.377049 0.000000 2 6 0 -0.328820 -1.020146 -0.001212 3 6 0 -0.785084 -1.677567 -1.141564 4 6 0 -1.882206 -1.080536 -1.954972 5 6 0 -1.882048 0.442472 -1.952652 6 6 0 -0.783482 1.036836 -1.139230 7 8 0 2.673635 -0.320043 -1.218253 8 6 0 0.796440 -1.024406 -2.463492 9 6 0 0.796477 0.384059 -2.463528 10 6 0 1.985931 -1.459693 -1.680215 11 8 0 2.468544 -2.539618 -1.379163 12 6 0 1.985943 0.819534 -1.680477 13 8 0 2.468406 1.899525 -1.379411 14 1 0 0.377803 -1.668928 -3.240548 15 1 0 0.376613 1.028848 -3.239794 16 1 0 -1.831554 -1.461837 -3.009428 17 1 0 -2.857425 -1.449117 -1.529281 18 1 0 -1.833298 0.827077 -3.005973 19 1 0 -2.856431 0.809817 -1.523937 20 1 0 -0.635234 -2.764524 -1.247658 21 1 0 0.166690 -1.576972 0.808601 22 1 0 0.168778 0.931826 0.810518 23 1 0 -0.632398 2.123786 -1.243631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397196 0.000000 3 C 2.394506 1.393119 0.000000 4 C 2.891787 2.496764 1.490555 0.000000 5 C 2.496518 2.891347 2.521063 1.523010 0.000000 6 C 1.393107 2.394364 2.714404 2.521090 1.490561 7 O 3.313473 3.314524 3.716381 4.677263 4.677074 8 C 3.049089 2.707222 2.162252 2.727066 3.096287 9 C 2.707983 3.049768 2.915343 3.094997 2.727435 10 C 3.398590 2.893151 2.831279 3.896375 4.318995 11 O 4.269539 3.468832 3.374268 4.624879 5.305601 12 C 2.893704 3.400365 3.768890 4.318355 3.895846 13 O 3.469850 4.271813 4.841214 5.304701 4.623641 14 H 3.896812 3.378392 2.399607 2.665811 3.350167 15 H 3.378965 3.896720 3.616185 3.347018 2.664981 16 H 3.833957 3.391558 2.151872 1.122423 2.178467 17 H 3.474512 2.985440 2.120639 1.126107 2.169957 18 H 3.391861 3.834616 3.293632 2.178527 1.122401 19 H 2.983839 3.472214 3.259411 2.169870 1.126126 20 H 3.394201 2.165726 1.102355 2.211571 3.512319 21 H 2.171779 1.100628 2.172357 3.475882 3.987481 22 H 1.100625 2.171798 3.395498 3.987991 3.475696 23 H 2.165744 3.394123 3.805787 3.512222 2.211595 6 7 8 9 10 6 C 0.000000 7 O 3.714704 0.000000 8 C 2.915226 2.360214 0.000000 9 C 2.162441 2.360126 1.408466 0.000000 10 C 3.767621 1.408952 1.489257 2.329765 0.000000 11 O 4.839862 2.234830 2.503511 3.538297 1.220568 12 C 2.830174 1.408974 2.329839 1.489174 2.279227 13 O 3.372935 2.234855 3.538372 2.503456 3.406994 14 H 3.617358 3.343653 1.092923 2.234683 2.250444 15 H 2.399636 3.344017 2.234895 1.092991 3.348885 16 H 3.292334 4.980836 2.719512 3.257589 4.042277 17 H 3.260880 5.653687 3.795242 4.193370 4.845719 18 H 2.151940 4.982397 3.261564 2.721439 4.644725 19 H 2.120532 5.652580 4.194116 3.795766 5.350100 20 H 3.805794 4.113997 2.560460 3.666294 2.959763 21 H 3.395418 3.460171 3.377648 3.866407 3.085060 22 H 2.172405 3.457947 3.865223 3.378377 3.901943 23 H 1.102355 4.111301 3.666163 2.560562 4.459548 11 12 13 14 15 11 O 0.000000 12 C 3.406992 0.000000 13 O 4.439143 1.220570 0.000000 14 H 2.931561 3.348490 4.535230 0.000000 15 H 4.535645 2.250606 2.931672 2.697777 0.000000 16 H 4.723369 4.641557 5.696083 2.231044 3.336552 17 H 5.438536 5.350500 6.292880 3.666531 4.418729 18 H 5.699736 4.042723 4.722342 3.342759 2.231388 19 H 6.292458 4.844914 5.437117 4.421674 3.666703 20 H 3.114694 4.461320 5.603864 2.489615 4.402512 21 H 3.318363 3.904925 4.708644 4.055691 4.819116 22 H 4.704737 3.085410 3.319717 4.818584 4.056802 23 H 5.601923 2.957637 3.111866 4.403733 2.490313 16 17 18 19 20 16 H 0.000000 17 H 1.800947 0.000000 18 H 2.288917 2.900089 0.000000 19 H 2.901287 2.258940 1.800980 0.000000 20 H 2.496399 2.597640 4.174521 4.217339 0.000000 21 H 4.310867 3.824566 4.932584 4.502971 2.506304 22 H 4.931829 4.505713 4.311020 3.823148 4.306452 23 H 4.172853 4.218765 2.495890 2.598348 4.888312 21 22 23 21 H 0.000000 22 H 2.508800 0.000000 23 H 4.306485 2.506428 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): 1.2575606 0.8580717 0.6510118 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 468.6153465082 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=899243. SCF Done: E(RAM1) = -0.515045136326E-01 A.U. after 15 cycles Convg = 0.8420D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.93D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.31D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.88D-03 Max=2.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.31D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.33D-05 Max=1.60D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.58D-05 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.46D-06 LinEq1: Iter= 9 NonCon= 11 RMS=5.93D-08 Max=7.51D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.91D-09 Max=1.04D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.32D-09 Max=6.65D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 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 -- -1.55275 -1.45886 -1.44115 -1.36647 -1.22989 Alpha occ. eigenvalues -- -1.19318 -1.18299 -0.97000 -0.89291 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81050 -0.68082 -0.66067 -0.64853 Alpha occ. eigenvalues -- -0.64367 -0.62923 -0.60027 -0.58563 -0.57160 Alpha occ. eigenvalues -- -0.55238 -0.54617 -0.54053 -0.52974 -0.52506 Alpha occ. eigenvalues -- -0.48002 -0.47290 -0.45831 -0.45296 -0.44565 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36848 -0.34504 Alpha virt. eigenvalues -- -0.03572 -0.02014 0.02871 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10659 0.11414 0.11630 Alpha virt. eigenvalues -- 0.11754 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14323 0.14626 0.15076 0.15206 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17500 0.18342 0.19150 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150309 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150248 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083435 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140023 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140030 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.083564 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 O 6.258666 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.206782 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.206907 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.678923 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.265244 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678880 13 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.265273 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.826763 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.826722 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.909910 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.900641 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909885 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.900657 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.861283 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.847311 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.847290 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.861255 Mulliken atomic charges: 1 1 C -0.150309 2 C -0.150248 3 C -0.083435 4 C -0.140023 5 C -0.140030 6 C -0.083564 7 O -0.258666 8 C -0.206782 9 C -0.206907 10 C 0.321077 11 O -0.265244 12 C 0.321120 13 O -0.265273 14 H 0.173237 15 H 0.173278 16 H 0.090090 17 H 0.099359 18 H 0.090115 19 H 0.099343 20 H 0.138717 21 H 0.152689 22 H 0.152710 23 H 0.138745 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002401 2 C 0.002442 3 C 0.055283 4 C 0.049426 5 C 0.049428 6 C 0.055181 7 O -0.258666 8 C -0.033545 9 C -0.033629 10 C 0.321077 11 O -0.265244 12 C 0.321120 13 O -0.265273 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.188683 2 C -0.188696 3 C -0.066952 4 C -0.041788 5 C -0.041768 6 C -0.066860 7 O -0.809787 8 C -0.150265 9 C -0.151015 10 C 1.114825 11 O -0.710969 12 C 1.115182 13 O -0.711091 14 H 0.116695 15 H 0.116845 16 H 0.036042 17 H 0.050475 18 H 0.036095 19 H 0.050429 20 H 0.098151 21 H 0.147485 22 H 0.147503 23 H 0.098147 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.041180 2 C -0.041211 3 C 0.031199 4 C 0.044729 5 C 0.044755 6 C 0.031287 7 O -0.809787 8 C -0.033569 9 C -0.034171 10 C 1.114825 11 O -0.710969 12 C 1.115182 13 O -0.711091 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8557 Y= -0.0011 Z= -1.9279 Tot= 6.1649 N-N= 4.686153465082D+02 E-N=-8.394343942507D+02 KE=-4.711689073836D+01 Exact polarizability: 98.583 0.020 121.588 -0.884 0.002 82.660 Approx polarizability: 66.323 0.025 116.025 -0.857 -0.001 72.259 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 0.000055798 -0.000015525 -0.000053828 2 6 0.000022656 -0.000009223 -0.000020370 3 6 0.000031765 0.000039701 -0.000052773 4 6 -0.000001921 0.000016568 0.000012325 5 6 -0.000016371 -0.000016726 0.000024606 6 6 -0.000025238 0.000000264 -0.000043836 7 8 0.000006529 0.000002664 -0.000003226 8 6 0.000015823 -0.000061345 0.000030655 9 6 -0.000090829 0.000103965 0.000068308 10 6 0.000015597 -0.000008688 -0.000011999 11 8 -0.000008485 0.000002047 0.000009902 12 6 0.000009241 -0.000000539 0.000022807 13 8 0.000001879 -0.000002521 -0.000001448 14 1 -0.000024015 -0.000019050 0.000007679 15 1 0.000029290 -0.000031342 0.000024849 16 1 -0.000006324 -0.000001437 -0.000001165 17 1 -0.000001929 -0.000000927 -0.000001074 18 1 -0.000000104 -0.000006797 -0.000006156 19 1 -0.000000969 0.000011463 -0.000010517 20 1 -0.000012159 -0.000005024 0.000005869 21 1 0.000006655 -0.000001961 -0.000002242 22 1 -0.000004830 0.000001240 0.000001861 23 1 -0.000002061 0.000003192 -0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103965 RMS 0.000027162 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 0.2590 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 -0.927703 0.692460 1.428883 2 6 0 -0.928647 -0.695212 1.427684 3 6 0 -1.373415 -1.353440 0.270954 4 6 0 -2.483731 -0.760426 -0.529184 5 6 0 -2.483571 0.762711 -0.526862 6 6 0 -1.371832 1.353065 0.273279 7 8 0 2.071887 0.000129 0.206150 8 6 0 0.183406 -0.710641 -1.025429 9 6 0 0.183453 0.710636 -1.025451 10 6 0 1.383799 -1.139528 -0.254675 11 8 0 1.867888 -2.219198 0.046501 12 6 0 1.383819 1.139715 -0.254943 13 8 0 1.867750 2.219453 0.046253 14 1 0 -0.208180 -1.342509 -1.828419 15 1 0 -0.209426 1.342817 -1.827645 16 1 0 -2.436716 -1.141017 -1.584293 17 1 0 -3.455994 -1.130247 -0.099140 18 1 0 -2.438452 1.146611 -1.580829 19 1 0 -3.454989 1.131283 -0.093799 20 1 0 -1.232961 -2.443094 0.176710 21 1 0 -0.445664 -1.259507 2.239870 22 1 0 -0.443584 1.254721 2.241799 23 1 0 -1.230139 2.442706 0.180740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387673 0.000000 3 C 2.392731 1.403248 0.000000 4 C 2.892426 2.500374 1.491539 0.000000 5 C 2.500120 2.891985 2.519335 1.523139 0.000000 6 C 1.403236 2.392594 2.706506 2.519347 1.491545 7 O 3.312392 3.313435 3.702223 4.676838 4.676648 8 C 3.037582 2.693448 2.125439 2.713367 3.087410 9 C 2.694208 3.038264 2.892216 3.086126 2.713728 10 C 3.396114 2.893986 2.815009 3.895749 4.318466 11 O 4.266622 3.471427 3.362434 4.625583 5.306196 12 C 2.894553 3.397895 3.754294 4.317833 3.895225 13 O 3.472453 4.268895 4.829203 5.305299 4.624344 14 H 3.907535 3.397098 2.401096 2.684206 3.362054 15 H 3.397626 3.907429 3.609541 3.358883 2.683337 16 H 3.836403 3.397796 2.148878 1.122638 2.178195 17 H 3.471220 2.984615 2.126951 1.125611 2.170678 18 H 3.398085 3.837053 3.288413 2.178256 1.122614 19 H 2.983002 3.468919 3.261878 2.170592 1.125630 20 H 3.390106 2.170860 1.102704 2.212257 3.512296 21 H 2.168002 1.100613 2.178572 3.474257 3.987134 22 H 1.100609 2.168020 3.398723 3.987652 3.474062 23 H 2.170873 3.390029 3.799920 3.512199 2.212279 6 7 8 9 10 6 C 0.000000 7 O 3.700560 0.000000 8 C 2.892109 2.363967 0.000000 9 C 2.125636 2.363862 1.421277 0.000000 10 C 3.753034 1.408774 1.489613 2.336243 0.000000 11 O 4.827865 2.234394 2.502450 3.545466 1.220957 12 C 2.813921 1.408794 2.336334 1.489520 2.279243 13 O 3.361111 2.234421 3.545556 2.502386 3.406981 14 H 3.610726 3.337793 1.094254 2.239093 2.247726 15 H 2.401078 3.338191 2.239320 1.094313 3.342848 16 H 3.287096 4.983514 2.713410 3.256718 4.045272 17 H 3.263321 5.650524 3.778798 4.182401 4.842300 18 H 2.148958 4.985066 3.260675 2.715310 4.647012 19 H 2.126847 5.649411 4.183126 3.779310 5.347554 20 H 3.799926 4.110016 2.540203 3.660251 2.955134 21 H 3.398647 3.472861 3.370336 3.865174 3.095818 22 H 2.178620 3.470657 3.864006 3.371072 3.912051 23 H 1.102705 4.107335 3.660130 2.540316 4.455857 11 12 13 14 15 11 O 0.000000 12 C 3.406976 0.000000 13 O 4.438651 1.220960 0.000000 14 H 2.931547 3.342413 4.528958 0.000000 15 H 4.529415 2.247903 2.931662 2.685326 0.000000 16 H 4.727746 4.643856 5.699112 2.250904 3.345067 17 H 5.436059 5.347970 6.291572 3.685614 4.432152 18 H 5.702757 4.045711 4.726708 3.351289 2.251216 19 H 6.291139 4.841498 5.434638 4.435124 3.685736 20 H 3.111648 4.457621 5.600963 2.506393 4.404337 21 H 3.329324 3.915017 4.718792 4.076060 4.834519 22 H 4.714907 3.096183 3.330675 4.834015 4.077127 23 H 5.599030 2.953029 3.108833 4.405562 2.507034 16 17 18 19 20 16 H 0.000000 17 H 1.801311 0.000000 18 H 2.287631 2.900841 0.000000 19 H 2.902034 2.261537 1.801344 0.000000 20 H 2.499113 2.596446 4.174702 4.217435 0.000000 21 H 4.313068 3.814415 4.935418 4.496435 2.505464 22 H 4.934685 4.499187 4.313197 3.812980 4.308312 23 H 4.173038 4.218858 2.498601 2.597145 4.885803 21 22 23 21 H 0.000000 22 H 2.514229 0.000000 23 H 4.308340 2.505582 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): 1.2596486 0.8601917 0.6521085 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 468.8149684145 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=899243. SCF Done: E(RAM1) = -0.523927043478E-01 A.U. after 14 cycles Convg = 0.4420D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.55D-01 Max=4.01D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.03D-02 Max=2.78D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.30D-03 Max=7.46D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.77D-03 Max=3.34D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.50D-04 Max=5.45D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.08D-05 Max=5.54D-04 LinEq1: Iter= 6 NonCon= 72 RMS=9.90D-06 Max=1.07D-04 LinEq1: Iter= 7 NonCon= 72 RMS=1.82D-06 Max=1.78D-05 LinEq1: Iter= 8 NonCon= 55 RMS=3.64D-07 Max=2.81D-06 LinEq1: Iter= 9 NonCon= 15 RMS=6.85D-08 Max=8.32D-07 LinEq1: Iter= 10 NonCon= 1 RMS=1.11D-08 Max=9.77D-08 LinEq1: Iter= 11 NonCon= 0 RMS=1.45D-09 Max=7.67D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.14 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 0.000848246 -0.002700645 0.002046256 2 6 0.000818540 0.002672811 0.002086561 3 6 0.007557977 0.002226805 -0.008339908 4 6 -0.000415181 -0.000051706 0.000077306 5 6 -0.000428349 0.000051715 0.000091046 6 6 0.007488831 -0.002180840 -0.008336344 7 8 -0.000606419 0.000001654 -0.001084755 8 6 -0.007525614 -0.004780626 0.006922217 9 6 -0.007626092 0.004819151 0.006970243 10 6 -0.000481036 -0.000078083 -0.000101816 11 8 0.000151079 0.000268902 -0.000137112 12 6 -0.000482557 0.000067410 -0.000070330 13 8 0.000161850 -0.000269432 -0.000148247 14 1 0.000886488 0.000570272 -0.000362629 15 1 0.000937008 -0.000617831 -0.000346327 16 1 -0.000198602 0.000034640 -0.000017558 17 1 0.000118554 -0.000053841 0.000182456 18 1 -0.000191970 -0.000042503 -0.000022175 19 1 0.000119970 0.000063889 0.000172895 20 1 0.000069005 0.000090740 -0.000006697 21 1 -0.000634114 -0.000104860 0.000216532 22 1 -0.000646133 0.000104937 0.000221076 23 1 0.000078519 -0.000092557 -0.000012689 ------------------------------------------------------------------- Cartesian Forces: Max 0.008339908 RMS 0.002823607 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 = 0.25893 NET REACTION COORDINATE UP TO THIS POINT = 0.25893 # 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 -0.926393 0.687888 1.432025 2 6 0 -0.927358 -0.690667 1.430879 3 6 0 -1.360962 -1.349689 0.257425 4 6 0 -2.484459 -0.760482 -0.529069 5 6 0 -2.484314 0.762776 -0.526762 6 6 0 -1.359464 1.349363 0.259750 7 8 0 2.071157 0.000127 0.204836 8 6 0 0.171279 -0.717708 -1.013564 9 6 0 0.171229 0.717705 -1.013469 10 6 0 1.382930 -1.139527 -0.254954 11 8 0 1.868131 -2.218956 0.046381 12 6 0 1.382928 1.139701 -0.255157 13 8 0 1.868007 2.219207 0.046117 14 1 0 -0.193113 -1.335568 -1.841017 15 1 0 -0.194031 1.335702 -1.840435 16 1 0 -2.440635 -1.140253 -1.584845 17 1 0 -3.453966 -1.131487 -0.095369 18 1 0 -2.442227 1.145743 -1.581438 19 1 0 -3.452994 1.132636 -0.090221 20 1 0 -1.231642 -2.442173 0.176443 21 1 0 -0.457532 -1.262392 2.245260 22 1 0 -0.455589 1.257615 2.247236 23 1 0 -1.228743 2.441795 0.180413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378557 0.000000 3 C 2.391706 1.413972 0.000000 4 C 2.893309 2.504164 1.492643 0.000000 5 C 2.503911 2.892917 2.517812 1.523259 0.000000 6 C 1.413976 2.391649 2.699054 2.517795 1.492639 7 O 3.311240 3.312320 3.688389 4.676620 4.676449 8 C 3.026796 2.680119 2.088678 2.699909 3.079120 9 C 2.680691 3.027415 2.870000 3.077719 2.700152 10 C 3.393865 2.894985 2.799222 3.895576 4.318357 11 O 4.263698 3.473796 3.350702 4.626373 5.306881 12 C 2.895460 3.395643 3.740153 4.317686 3.895049 13 O 3.474817 4.266028 4.817459 5.305972 4.625157 14 H 3.917254 3.414720 2.401568 2.702258 3.373412 15 H 3.415408 3.917325 3.601954 3.370420 2.701736 16 H 3.838819 3.403928 2.145581 1.122858 2.177835 17 H 3.468672 2.984544 2.133715 1.125026 2.171303 18 H 3.404166 3.839438 3.282946 2.177833 1.122843 19 H 2.983076 3.466557 3.264872 2.171299 1.125036 20 H 3.386288 2.175769 1.103088 2.212551 3.512176 21 H 2.164434 1.100373 2.185244 3.472355 3.986634 22 H 1.100371 2.164442 3.402512 3.987092 3.472126 23 H 2.175807 3.386269 3.794570 3.512088 2.212614 6 7 8 9 10 6 C 0.000000 7 O 3.686816 0.000000 8 C 2.870067 2.368401 0.000000 9 C 2.088803 2.368314 1.435413 0.000000 10 C 3.739013 1.408501 1.490476 2.343688 0.000000 11 O 4.816201 2.233978 2.501306 3.553411 1.221224 12 C 2.798179 1.408503 2.343768 1.490414 2.279229 13 O 3.349453 2.234004 3.553489 2.501257 3.406910 14 H 3.603116 3.331143 1.095084 2.243548 2.244535 15 H 2.401916 3.331361 2.243582 1.095083 3.335763 16 H 3.281714 4.985949 2.706843 3.255812 4.048241 17 H 3.266139 5.647801 3.762538 4.171865 4.839534 18 H 2.145649 4.987368 3.259654 2.708497 4.649069 19 H 2.133616 5.646757 4.172731 3.762917 5.345654 20 H 3.794605 4.107812 2.521524 3.656332 2.952791 21 H 3.402498 3.485907 3.363334 3.864639 3.107002 22 H 2.185295 3.483837 3.863637 3.364016 3.922678 23 H 1.103082 4.105079 3.656241 2.521460 4.453790 11 12 13 14 15 11 O 0.000000 12 C 3.406894 0.000000 13 O 4.438163 1.221229 0.000000 14 H 2.931104 3.335538 4.521716 0.000000 15 H 4.521966 2.244621 2.931153 2.671270 0.000000 16 H 4.731803 4.646063 5.701789 2.270490 3.353045 17 H 5.433911 5.345968 6.290514 3.704335 4.445161 18 H 5.705276 4.048564 4.730685 3.358987 2.271024 19 H 6.290166 4.838739 5.432520 4.447936 3.704771 20 H 3.110520 4.455568 5.599399 2.524532 4.406447 21 H 3.340478 3.925485 4.729259 4.095476 4.848961 22 H 4.725461 3.107414 3.341958 4.848433 4.096776 23 H 5.597427 2.950592 3.107642 4.407627 2.525450 16 17 18 19 20 16 H 0.000000 17 H 1.801515 0.000000 18 H 2.285999 2.901343 0.000000 19 H 2.902550 2.264129 1.801541 0.000000 20 H 2.501759 2.594321 4.174782 4.217199 0.000000 21 H 4.314779 3.804510 4.937787 4.490369 2.504223 22 H 4.937107 4.492869 4.314858 3.803125 4.310322 23 H 4.173234 4.218533 2.501283 2.595078 4.883970 21 22 23 21 H 0.000000 22 H 2.520009 0.000000 23 H 4.310377 2.504358 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): 1.2615222 0.8621794 0.6531081 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 468.9950809307 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=899243. SCF Done: E(RAM1) = -0.551174457251E-01 A.U. after 14 cycles Convg = 0.3777D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.48D-01 Max=3.78D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.83D-02 Max=2.53D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.70D-03 Max=6.87D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.65D-03 Max=2.86D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.05D-04 Max=5.43D-03 LinEq1: Iter= 5 NonCon= 72 RMS=6.60D-05 Max=5.74D-04 LinEq1: Iter= 6 NonCon= 72 RMS=9.22D-06 Max=6.52D-05 LinEq1: Iter= 7 NonCon= 72 RMS=1.20D-06 Max=9.61D-06 LinEq1: Iter= 8 NonCon= 49 RMS=2.04D-07 Max=2.17D-06 LinEq1: Iter= 9 NonCon= 9 RMS=4.36D-08 Max=4.37D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.40D-09 Max=1.04D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.36D-09 Max=6.83D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.47 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 0.001463895 -0.004623605 0.003631528 2 6 0.001467467 0.004615482 0.003651118 3 6 0.015538451 0.004716378 -0.016375412 4 6 -0.000797656 -0.000091488 0.000094458 5 6 -0.000798896 0.000096452 0.000082188 6 6 0.015498262 -0.004699243 -0.016389970 7 8 -0.001226259 -0.000003890 -0.002282136 8 6 -0.015182466 -0.008531578 0.014317842 9 6 -0.015203795 0.008532985 0.014360307 10 6 -0.001100044 -0.000096454 -0.000130637 11 8 0.000389333 0.000512014 -0.000282078 12 6 -0.001105097 0.000090703 -0.000109296 13 8 0.000396602 -0.000515620 -0.000289696 14 1 0.001643515 0.000962011 -0.000961887 15 1 0.001649114 -0.000967177 -0.000954878 16 1 -0.000421100 0.000085012 -0.000052304 17 1 0.000249135 -0.000134467 0.000408653 18 1 -0.000416262 -0.000086442 -0.000053970 19 1 0.000248186 0.000135749 0.000402458 20 1 0.000158191 0.000182726 -0.000038684 21 1 -0.001302148 -0.000267515 0.000505528 22 1 -0.001305562 0.000268624 0.000505697 23 1 0.000157133 -0.000180657 -0.000038828 ------------------------------------------------------------------- Cartesian Forces: Max 0.016389970 RMS 0.005621361 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 = 0.25886 NET REACTION COORDINATE UP TO THIS POINT = 0.51779 # 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 -0.925228 0.684063 1.434899 2 6 0 -0.926187 -0.686847 1.433768 3 6 0 -1.348186 -1.345787 0.244003 4 6 0 -2.485058 -0.760541 -0.528991 5 6 0 -2.484913 0.762839 -0.526693 6 6 0 -1.346716 1.345474 0.246315 7 8 0 2.070411 0.000125 0.203397 8 6 0 0.158902 -0.724454 -1.001624 9 6 0 0.158842 0.724448 -1.001495 10 6 0 1.381969 -1.139553 -0.255009 11 8 0 1.868390 -2.218656 0.046200 12 6 0 1.381965 1.139723 -0.255199 13 8 0 1.868270 2.218905 0.045933 14 1 0 -0.178419 -1.327853 -1.852302 15 1 0 -0.179327 1.327996 -1.851710 16 1 0 -2.444801 -1.139438 -1.585412 17 1 0 -3.451504 -1.132886 -0.091208 18 1 0 -2.446355 1.144919 -1.582015 19 1 0 -3.450536 1.134041 -0.086109 20 1 0 -1.230079 -2.440885 0.175926 21 1 0 -0.470165 -1.265424 2.250711 22 1 0 -0.468245 1.260663 2.252697 23 1 0 -1.227194 2.440515 0.179898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370911 0.000000 3 C 2.391112 1.424017 0.000000 4 C 2.894273 2.507575 1.494159 0.000000 5 C 2.507322 2.893894 2.516431 1.523382 0.000000 6 C 1.424026 2.391070 2.691262 2.516390 1.494154 7 O 3.310320 3.311396 3.674225 4.676249 4.676082 8 C 3.015941 2.666452 2.051573 2.686114 3.070400 9 C 2.666994 3.016546 2.847503 3.068984 2.686327 10 C 3.391831 2.895599 2.783036 3.895203 4.318064 11 O 4.261286 3.475837 3.338770 4.627035 5.307425 12 C 2.896066 3.393602 3.725679 4.317387 3.894676 13 O 3.476866 4.263622 4.805398 5.306515 4.625822 14 H 3.925713 3.430496 2.400661 2.719114 3.383512 15 H 3.431154 3.925781 3.592681 3.380527 2.718602 16 H 3.841424 3.409762 2.142873 1.123035 2.177419 17 H 3.465888 2.983576 2.140477 1.124417 2.172032 18 H 3.409983 3.842034 3.277794 2.177415 1.123021 19 H 2.982135 3.463812 3.267782 2.172035 1.124426 20 H 3.382786 2.179716 1.103550 2.212562 3.511713 21 H 2.161743 1.100047 2.191861 3.470079 3.985854 22 H 1.100044 2.161748 3.406278 3.986301 3.469840 23 H 2.179756 3.382779 3.788777 3.511625 2.212629 6 7 8 9 10 6 C 0.000000 7 O 3.672678 0.000000 8 C 2.847602 2.372964 0.000000 9 C 2.051685 2.372868 1.448902 0.000000 10 C 3.724567 1.408174 1.491856 2.351123 0.000000 11 O 4.804162 2.233498 2.500585 3.561191 1.221391 12 C 2.782005 1.408173 2.351211 1.491791 2.279275 13 O 3.337540 2.233527 3.561275 2.500530 3.406801 14 H 3.593855 3.323652 1.096143 2.247122 2.240895 15 H 2.401002 3.323858 2.247131 1.096127 3.328046 16 H 3.276553 4.988545 2.700424 3.254841 4.051437 17 H 3.268994 5.644648 3.745758 4.160879 4.836252 18 H 2.142946 4.989932 3.258646 2.702009 4.651432 19 H 2.140389 5.643619 4.161756 3.746106 5.343300 20 H 3.788808 4.105182 2.502404 3.651678 2.949909 21 H 3.406279 3.499662 3.356495 3.864206 3.118474 22 H 2.191911 3.497622 3.863239 3.357162 3.933563 23 H 1.103546 4.102469 3.651615 2.502334 4.451265 11 12 13 14 15 11 O 0.000000 12 C 3.406781 0.000000 13 O 4.437561 1.221396 0.000000 14 H 2.930404 3.327832 4.513505 0.000000 15 H 4.513751 2.240966 2.930431 2.655849 0.000000 16 H 4.736083 4.648460 5.704590 2.289808 3.360285 17 H 5.431302 5.343601 6.289142 3.721902 4.456731 18 H 5.708042 4.051729 4.734939 3.366184 2.290342 19 H 6.288804 4.835462 5.429923 4.459497 3.722334 20 H 3.109136 4.453021 5.597348 2.541365 4.406795 21 H 3.352217 3.936331 4.740240 4.113847 4.862126 22 H 4.736470 3.118886 3.353705 4.861629 4.115114 23 H 5.595390 2.947725 3.106277 4.407990 2.542274 16 17 18 19 20 16 H 0.000000 17 H 1.801705 0.000000 18 H 2.284361 2.901936 0.000000 19 H 2.903122 2.266933 1.801731 0.000000 20 H 2.504321 2.591707 4.174646 4.216537 0.000000 21 H 4.316353 3.793486 4.940129 4.483388 2.502781 22 H 4.939468 4.485845 4.316403 3.792111 4.312172 23 H 4.173123 4.217850 2.503849 2.592467 4.881402 21 22 23 21 H 0.000000 22 H 2.526089 0.000000 23 H 4.312232 2.502908 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): 1.2634807 0.8642391 0.6541357 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 469.1925132812 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=899243. SCF Done: E(RAM1) = -0.595006841027E-01 A.U. after 13 cycles Convg = 0.7976D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.41D-01 Max=3.53D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.63D-02 Max=2.45D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.61D-03 Max=5.19D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.40D-03 Max=1.80D-02 LinEq1: Iter= 4 NonCon= 72 RMS=3.11D-04 Max=4.12D-03 LinEq1: Iter= 5 NonCon= 72 RMS=5.69D-05 Max=6.30D-04 LinEq1: Iter= 6 NonCon= 72 RMS=8.36D-06 Max=8.58D-05 LinEq1: Iter= 7 NonCon= 72 RMS=1.17D-06 Max=1.15D-05 LinEq1: Iter= 8 NonCon= 43 RMS=1.91D-07 Max=1.63D-06 LinEq1: Iter= 9 NonCon= 7 RMS=4.32D-08 Max=4.64D-07 LinEq1: Iter= 10 NonCon= 0 RMS=7.92D-09 Max=7.59D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 99.17 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 0.001887086 -0.005481121 0.004474227 2 6 0.001895583 0.005473877 0.004495608 3 6 0.022498475 0.007008774 -0.022943275 4 6 -0.000891359 -0.000101877 0.000086153 5 6 -0.000890444 0.000105871 0.000073519 6 6 0.022451925 -0.006990808 -0.022965367 7 8 -0.001737900 -0.000005006 -0.003510561 8 6 -0.021686729 -0.011268265 0.020533579 9 6 -0.021694084 0.011263041 0.020585069 10 6 -0.001767542 -0.000111627 0.000137136 11 8 0.000607952 0.000789453 -0.000495022 12 6 -0.001766720 0.000104678 0.000154193 13 8 0.000615128 -0.000792990 -0.000501003 14 1 0.002139614 0.001319245 -0.001264345 15 1 0.002138030 -0.001315943 -0.001262501 16 1 -0.000641029 0.000123933 -0.000079710 17 1 0.000408820 -0.000216090 0.000641569 18 1 -0.000636413 -0.000124595 -0.000080656 19 1 0.000408740 0.000216117 0.000635860 20 1 0.000243928 0.000267986 -0.000095036 21 1 -0.001911007 -0.000421804 0.000737091 22 1 -0.001913543 0.000424229 0.000738124 23 1 0.000241487 -0.000267079 -0.000094652 ------------------------------------------------------------------- Cartesian Forces: Max 0.022965367 RMS 0.007951242 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 = 0.25886 NET REACTION COORDINATE UP TO THIS POINT = 0.77665 # 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 -0.924181 0.680996 1.437324 2 6 0 -0.925135 -0.683784 1.436204 3 6 0 -1.335035 -1.341648 0.230721 4 6 0 -2.485481 -0.760588 -0.528953 5 6 0 -2.485335 0.762888 -0.526661 6 6 0 -1.333592 1.341344 0.233020 7 8 0 2.069657 0.000123 0.201801 8 6 0 0.146323 -0.730737 -0.989548 9 6 0 0.146261 0.730728 -0.989392 10 6 0 1.380861 -1.139596 -0.254824 11 8 0 1.868666 -2.218301 0.045959 12 6 0 1.380859 1.139762 -0.255006 13 8 0 1.868549 2.218549 0.045690 14 1 0 -0.164771 -1.319640 -1.861722 15 1 0 -0.165696 1.319809 -1.861115 16 1 0 -2.449368 -1.138613 -1.585982 17 1 0 -3.448490 -1.134466 -0.086506 18 1 0 -2.450893 1.144091 -1.582589 19 1 0 -3.447520 1.135618 -0.081442 20 1 0 -1.228236 -2.439206 0.175039 21 1 0 -0.483439 -1.268614 2.256058 22 1 0 -0.481533 1.263870 2.258052 23 1 0 -1.225367 2.438843 0.179015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364781 0.000000 3 C 2.390770 1.433176 0.000000 4 C 2.895180 2.510462 1.496082 0.000000 5 C 2.510208 2.894810 2.515132 1.523477 0.000000 6 C 1.433187 2.390739 2.682994 2.515069 1.496075 7 O 3.309558 3.310629 3.659661 4.675678 4.675513 8 C 3.004776 2.652264 2.014123 2.671972 3.061177 9 C 2.652785 3.005370 2.824475 3.059754 2.672163 10 C 3.389858 2.895680 2.766346 3.894534 4.317501 11 O 4.259320 3.477478 3.326614 4.627532 5.307797 12 C 2.896145 3.391626 3.710716 4.316824 3.894007 13 O 3.478513 4.261659 4.792931 5.306887 4.626321 14 H 3.932296 3.443659 2.397565 2.733955 3.391803 15 H 3.444283 3.932360 3.581409 3.388822 2.733433 16 H 3.844158 3.415226 2.140881 1.123173 2.176961 17 H 3.462672 2.981456 2.147149 1.123801 2.172868 18 H 3.415433 3.844760 3.272940 2.176959 1.123160 19 H 2.980029 3.460621 3.270609 2.172874 1.123809 20 H 3.379567 2.182639 1.104146 2.212245 3.510852 21 H 2.159990 1.099673 2.198304 3.467355 3.984735 22 H 1.099670 2.159993 3.409877 3.985177 3.467107 23 H 2.182678 3.379565 3.782435 3.510764 2.212312 6 7 8 9 10 6 C 0.000000 7 O 3.658135 0.000000 8 C 2.824596 2.377537 0.000000 9 C 2.014227 2.377430 1.461464 0.000000 10 C 3.709624 1.407802 1.493677 2.358376 0.000000 11 O 4.791714 2.232955 2.500318 3.568669 1.221486 12 C 2.765330 1.407797 2.358474 1.493608 2.279359 13 O 3.325400 2.232986 3.568762 2.500256 3.406653 14 H 3.582586 3.315504 1.097394 2.249825 2.236854 15 H 2.397884 3.315720 2.249827 1.097377 3.319742 16 H 3.271684 4.991441 2.694385 3.253867 4.054952 17 H 3.271777 5.640954 3.728426 4.149264 4.832286 18 H 2.140960 4.992804 3.257639 2.695917 4.654088 19 H 2.147068 5.639931 4.150138 3.728750 5.340405 20 H 3.782462 4.102089 2.482850 3.646042 2.946379 21 H 3.409887 3.513968 3.349608 3.863526 3.129982 22 H 2.198355 3.511951 3.862586 3.350263 3.944580 23 H 1.104143 4.099397 3.645999 2.482780 4.448131 11 12 13 14 15 11 O 0.000000 12 C 3.406629 0.000000 13 O 4.436849 1.221490 0.000000 14 H 2.929455 3.319514 4.504597 0.000000 15 H 4.504862 2.236926 2.929470 2.639450 0.000000 16 H 4.740715 4.651144 5.707653 2.308287 3.366704 17 H 5.428111 5.340704 6.287375 3.737444 4.466480 18 H 5.711081 4.055222 4.739550 3.372572 2.308805 19 H 6.287037 4.831500 5.426739 4.469243 3.737852 20 H 3.107453 4.449868 5.594773 2.555930 4.405123 21 H 3.364349 3.947319 4.751618 4.130407 4.873604 22 H 4.747874 3.130394 3.365835 4.873131 4.131637 23 H 5.592828 2.944215 3.104613 4.406321 2.556809 16 17 18 19 20 16 H 0.000000 17 H 1.801858 0.000000 18 H 2.282708 2.902635 0.000000 19 H 2.903804 2.270090 1.801883 0.000000 20 H 2.506771 2.588490 4.174227 4.215492 0.000000 21 H 4.317760 3.781154 4.942392 4.475490 2.501130 22 H 4.941751 4.477923 4.317783 3.779783 4.313847 23 H 4.172719 4.216789 2.506301 2.589246 4.878051 21 22 23 21 H 0.000000 22 H 2.532485 0.000000 23 H 4.313908 2.501249 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): 1.2656204 0.8664173 0.6552074 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 469.4161902534 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=899243. SCF Done: E(RAM1) = -0.651911830577E-01 A.U. after 13 cycles Convg = 0.7347D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.35D-01 Max=3.30D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.47D-02 Max=2.30D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.35D-03 Max=4.68D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.24D-03 Max=9.72D-03 LinEq1: Iter= 4 NonCon= 72 RMS=2.39D-04 Max=2.26D-03 LinEq1: Iter= 5 NonCon= 72 RMS=4.38D-05 Max=4.99D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.66D-06 Max=6.72D-05 LinEq1: Iter= 7 NonCon= 70 RMS=9.07D-07 Max=7.26D-06 LinEq1: Iter= 8 NonCon= 34 RMS=1.03D-07 Max=6.66D-07 LinEq1: Iter= 9 NonCon= 3 RMS=1.72D-08 Max=1.11D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.49D-09 Max=1.80D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 97.55 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 0.002064224 -0.005396563 0.004533718 2 6 0.002074158 0.005390599 0.004554938 3 6 0.028167208 0.009023046 -0.027741523 4 6 -0.000673828 -0.000091490 0.000027585 5 6 -0.000671854 0.000093854 0.000015469 6 6 0.028113749 -0.009004878 -0.027770012 7 8 -0.002136935 -0.000006032 -0.004736058 8 6 -0.026777956 -0.012743679 0.025438699 9 6 -0.026779593 0.012738686 0.025493894 10 6 -0.002530901 -0.000129537 0.000673135 11 8 0.000798164 0.001090740 -0.000775610 12 6 -0.002524873 0.000121475 0.000687228 13 8 0.000805702 -0.001094239 -0.000780535 14 1 0.002358234 0.001614778 -0.001287924 15 1 0.002355095 -0.001609688 -0.001285592 16 1 -0.000851410 0.000146876 -0.000096795 17 1 0.000597872 -0.000294091 0.000883402 18 1 -0.000846753 -0.000147087 -0.000097199 19 1 0.000598353 0.000293136 0.000877895 20 1 0.000357400 0.000374821 -0.000193715 21 1 -0.002423933 -0.000549461 0.000885535 22 1 -0.002426313 0.000552611 0.000886735 23 1 0.000354190 -0.000373877 -0.000193271 ------------------------------------------------------------------- Cartesian Forces: Max 0.028167208 RMS 0.009732426 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 = 0.25886 NET REACTION COORDINATE UP TO THIS POINT = 1.03552 # 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 -0.923259 0.678596 1.439267 2 6 0 -0.924208 -0.681387 1.438157 3 6 0 -1.321547 -1.337273 0.217607 4 6 0 -2.485687 -0.760621 -0.528956 5 6 0 -2.485540 0.762921 -0.526670 6 6 0 -1.320129 1.336977 0.219892 7 8 0 2.068895 0.000121 0.200033 8 6 0 0.133599 -0.736517 -0.977328 9 6 0 0.133537 0.736506 -0.977146 10 6 0 1.379559 -1.139649 -0.254381 11 8 0 1.868958 -2.217892 0.045650 12 6 0 1.379561 1.139811 -0.254557 13 8 0 1.868844 2.218138 0.045379 14 1 0 -0.152507 -1.311109 -1.869135 15 1 0 -0.153451 1.311306 -1.868513 16 1 0 -2.454350 -1.137829 -1.586535 17 1 0 -3.444859 -1.136208 -0.081205 18 1 0 -2.455850 1.143306 -1.583143 19 1 0 -3.443886 1.137352 -0.076170 20 1 0 -1.225987 -2.437127 0.173673 21 1 0 -0.497237 -1.271923 2.261177 22 1 0 -0.495343 1.267197 2.263178 23 1 0 -1.223137 2.436769 0.177651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359984 0.000000 3 C 2.390568 1.441460 0.000000 4 C 2.895934 2.512773 1.498368 0.000000 5 C 2.512517 2.895570 2.513889 1.523543 0.000000 6 C 1.441474 2.390547 2.674251 2.513804 1.498358 7 O 3.308929 3.309996 3.644726 4.674866 4.674702 8 C 2.993230 2.637529 1.976417 2.657494 3.051441 9 C 2.638034 2.993816 2.800940 3.050016 2.657667 10 C 3.387835 2.895174 2.749146 3.893479 4.316585 11 O 4.257732 3.478750 3.314270 4.627823 5.307961 12 C 2.895641 3.389601 3.695249 4.315910 3.892955 13 O 3.479791 4.260073 4.780084 5.307052 4.626614 14 H 3.936814 3.454019 2.392034 2.746424 3.398066 15 H 3.454611 3.936872 3.568097 3.395088 2.745890 16 H 3.846962 3.420298 2.139614 1.123272 2.176496 17 H 3.458875 2.978087 2.153641 1.123192 2.173804 18 H 3.420490 3.847556 3.268427 2.176497 1.123259 19 H 2.976670 3.456844 3.273284 2.173812 1.123199 20 H 3.376552 2.184631 1.104872 2.211608 3.509596 21 H 2.159064 1.099272 2.204526 3.464131 3.983218 22 H 1.099269 2.159065 3.413244 3.983657 3.463875 23 H 2.184668 3.376556 3.775536 3.509506 2.211674 6 7 8 9 10 6 C 0.000000 7 O 3.643221 0.000000 8 C 2.801077 2.382055 0.000000 9 C 1.976515 2.381937 1.473023 0.000000 10 C 3.694174 1.407392 1.495856 2.365357 0.000000 11 O 4.778883 2.232350 2.500485 3.575788 1.221531 12 C 2.748145 1.407383 2.365465 1.495783 2.279460 13 O 3.313072 2.232384 3.575891 2.500416 3.406463 14 H 3.569276 3.306873 1.098787 2.251709 2.232500 15 H 2.392328 3.307101 2.251708 1.098769 3.311000 16 H 3.267154 4.994647 2.688803 3.252944 4.058756 17 H 3.274413 5.636650 3.710546 4.136991 4.827527 18 H 2.139697 4.995989 3.256685 2.690288 4.657022 19 H 2.153566 5.635631 4.137858 3.710848 5.336863 20 H 3.775561 4.098429 2.462794 3.639319 2.942032 21 H 3.413261 3.528660 3.342533 3.862434 3.141320 22 H 2.204577 3.526665 3.861517 3.343175 3.955536 23 H 1.104869 4.095758 3.639293 2.462726 4.444260 11 12 13 14 15 11 O 0.000000 12 C 3.406435 0.000000 13 O 4.436030 1.221536 0.000000 14 H 2.928306 3.310756 4.495199 0.000000 15 H 4.495486 2.232575 2.928311 2.622415 0.000000 16 H 4.745688 4.654104 5.711013 2.325590 3.372227 17 H 5.424278 5.337167 6.285150 3.750582 4.474167 18 H 5.714419 4.059007 4.744505 3.378067 2.326092 19 H 6.284808 4.826745 5.422912 4.476925 3.750962 20 H 3.105340 4.445981 5.591595 2.567750 4.401320 21 H 3.376729 3.958250 4.763258 4.144858 4.883196 22 H 4.759537 3.141732 3.378210 4.882746 4.146048 23 H 5.589664 2.939888 3.102522 4.402519 2.568596 16 17 18 19 20 16 H 0.000000 17 H 1.801980 0.000000 18 H 2.281138 2.903471 0.000000 19 H 2.904622 2.273565 1.802004 0.000000 20 H 2.509061 2.584715 4.173544 4.214071 0.000000 21 H 4.318930 3.767446 4.944521 4.466602 2.499290 22 H 4.943900 4.469019 4.318926 3.766074 4.315308 23 H 4.172049 4.215356 2.508590 2.585467 4.873899 21 22 23 21 H 0.000000 22 H 2.539121 0.000000 23 H 4.315369 2.499401 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): 1.2679742 0.8687325 0.6563323 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 469.6697694338 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=899243. SCF Done: E(RAM1) = -0.718647064802E-01 A.U. after 13 cycles Convg = 0.3898D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.30D-01 Max=3.11D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.35D-02 Max=2.10D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.00D-03 Max=4.46D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.13D-03 Max=9.58D-03 LinEq1: Iter= 4 NonCon= 72 RMS=2.10D-04 Max=1.76D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.74D-05 Max=3.75D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.90D-06 Max=5.32D-05 LinEq1: Iter= 7 NonCon= 70 RMS=9.70D-07 Max=7.35D-06 LinEq1: Iter= 8 NonCon= 29 RMS=1.53D-07 Max=1.91D-06 LinEq1: Iter= 9 NonCon= 3 RMS=2.57D-08 Max=2.19D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.58D-09 Max=5.01D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 95.83 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 0.002056883 -0.004815453 0.004037023 2 6 0.002067190 0.004811499 0.004057374 3 6 0.032714900 0.010773432 -0.031139744 4 6 -0.000208547 -0.000068552 -0.000063662 5 6 -0.000205961 0.000068921 -0.000075317 6 6 0.032655447 -0.010755569 -0.031173494 7 8 -0.002451344 -0.000007022 -0.005924448 8 6 -0.030662410 -0.013290255 0.029294745 9 6 -0.030660570 0.013286547 0.029353186 10 6 -0.003381836 -0.000140985 0.001379255 11 8 0.000953020 0.001395101 -0.001103756 12 6 -0.003371398 0.000131927 0.001391329 13 8 0.000961217 -0.001398605 -0.001107922 14 1 0.002354713 0.001838162 -0.001116825 15 1 0.002351020 -0.001832072 -0.001114165 16 1 -0.001046221 0.000152899 -0.000103382 17 1 0.000804534 -0.000363313 0.001124932 18 1 -0.001041415 -0.000152834 -0.000103256 19 1 0.000805467 0.000361395 0.001119460 20 1 0.000496108 0.000490438 -0.000323928 21 1 -0.002840413 -0.000648947 0.000957467 22 1 -0.002842663 0.000652732 0.000958722 23 1 0.000492281 -0.000489444 -0.000323595 ------------------------------------------------------------------- Cartesian Forces: Max 0.032714900 RMS 0.011081632 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 = 0.25886 NET REACTION COORDINATE UP TO THIS POINT = 1.29438 # 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 -0.922459 0.676742 1.440736 2 6 0 -0.923405 -0.679533 1.439635 3 6 0 -1.307779 -1.332683 0.204672 4 6 0 -2.485650 -0.760640 -0.529000 5 6 0 -2.485502 0.762939 -0.526718 6 6 0 -1.306385 1.332394 0.206942 7 8 0 2.068124 0.000118 0.198096 8 6 0 0.120789 -0.741811 -0.964970 9 6 0 0.120729 0.741799 -0.964764 10 6 0 1.378038 -1.139702 -0.253679 11 8 0 1.869261 -2.217432 0.045269 12 6 0 1.378046 1.139861 -0.253851 13 8 0 1.869149 2.217678 0.044997 14 1 0 -0.141819 -1.302429 -1.874556 15 1 0 -0.142781 1.302657 -1.873921 16 1 0 -2.459716 -1.137129 -1.587045 17 1 0 -3.440595 -1.138079 -0.075304 18 1 0 -2.461193 1.142607 -1.583651 19 1 0 -3.439615 1.139211 -0.070295 20 1 0 -1.223269 -2.434676 0.171789 21 1 0 -0.511433 -1.275306 2.265961 22 1 0 -0.509549 1.270599 2.267969 23 1 0 -1.220438 2.434323 0.175769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356276 0.000000 3 C 2.390421 1.448958 0.000000 4 C 2.896462 2.514500 1.500962 0.000000 5 C 2.514241 2.896104 2.512687 1.523581 0.000000 6 C 1.448974 2.390409 2.665079 2.512582 1.500950 7 O 3.308408 3.309470 3.629480 4.673786 4.673624 8 C 2.981288 2.622278 1.938556 2.642716 3.041232 9 C 2.622767 2.981867 2.776993 3.039806 2.642872 10 C 3.385676 2.894082 2.731472 3.891989 4.315268 11 O 4.256439 3.479708 3.301783 4.627880 5.307894 12 C 2.894551 3.387442 3.679316 4.314597 3.891468 13 O 3.480754 4.258780 4.766910 5.306988 4.626673 14 H 3.939249 3.461609 2.384024 2.756375 3.402244 15 H 3.462170 3.939302 3.552856 3.399270 2.755829 16 H 3.849773 3.424973 2.139031 1.123333 2.176056 17 H 3.454411 2.973474 2.159898 1.122595 2.174821 18 H 3.425150 3.850357 3.264280 2.176060 1.123319 19 H 2.972065 3.452396 3.275759 2.174832 1.122602 20 H 3.373668 2.185835 1.105718 2.210681 3.507975 21 H 2.158803 1.098855 2.210514 3.460379 3.981262 22 H 1.098852 2.158803 3.416349 3.981701 3.460113 23 H 2.185870 3.373676 3.768129 3.507883 2.210746 6 7 8 9 10 6 C 0.000000 7 O 3.627995 0.000000 8 C 2.777144 2.386481 0.000000 9 C 1.938648 2.386353 1.483609 0.000000 10 C 3.678256 1.406951 1.498308 2.372027 0.000000 11 O 4.765725 2.231688 2.501038 3.582538 1.221544 12 C 2.730489 1.406939 2.372145 1.498231 2.279563 13 O 3.300602 2.231726 3.582648 2.500962 3.406229 14 H 3.554033 3.297934 1.100275 2.252892 2.227934 15 H 2.384293 3.298175 2.252889 1.100257 3.301998 16 H 3.262991 4.998140 2.683703 3.252122 4.062786 17 H 3.276851 5.631716 3.692152 4.124088 4.821934 18 H 2.139118 4.999462 3.255830 2.685143 4.660200 19 H 2.159826 5.630698 4.124945 3.692433 5.332623 20 H 3.768151 4.094165 2.442234 3.631539 2.936798 21 H 3.416374 3.543570 3.335152 3.860819 3.152313 22 H 2.210565 3.541595 3.859924 3.335782 3.966264 23 H 1.105715 4.091515 3.631529 2.442168 4.439613 11 12 13 14 15 11 O 0.000000 12 C 3.406197 0.000000 13 O 4.435110 1.221549 0.000000 14 H 2.927012 3.301735 4.485513 0.000000 15 H 4.485825 2.228013 2.927007 2.605086 0.000000 16 H 4.750952 4.657307 5.714662 2.341503 3.376839 17 H 5.419788 5.332934 6.282432 3.761149 4.479709 18 H 5.718048 4.063020 4.749751 3.382651 2.341988 19 H 6.282084 4.821156 5.418428 4.482458 3.761502 20 H 3.102731 4.441319 5.587801 2.576635 4.395457 21 H 3.389215 3.968956 4.775017 4.157071 4.890851 22 H 4.771320 3.152726 3.390688 4.890421 4.158220 23 H 5.585884 2.934676 3.099933 4.396654 2.577449 16 17 18 19 20 16 H 0.000000 17 H 1.802078 0.000000 18 H 2.279739 2.904457 0.000000 19 H 2.905591 2.277296 1.802101 0.000000 20 H 2.511161 2.580456 4.172647 4.212300 0.000000 21 H 4.319787 3.752378 4.946452 4.456707 2.497280 22 H 4.945851 4.459113 4.319754 3.751004 4.316530 23 H 4.171162 4.213572 2.510689 2.581203 4.869002 21 22 23 21 H 0.000000 22 H 2.545907 0.000000 23 H 4.316589 2.497382 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): 1.2705497 0.8711897 0.6575135 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 469.9542492594 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=899243. SCF Done: E(RAM1) = -0.792848307744E-01 A.U. after 13 cycles Convg = 0.3197D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.27D-01 Max=2.95D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.27D-02 Max=1.97D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.63D-03 Max=4.29D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.05D-03 Max=9.39D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.98D-04 Max=1.75D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.63D-05 Max=3.78D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.12D-06 Max=6.69D-05 LinEq1: Iter= 7 NonCon= 64 RMS=1.17D-06 Max=9.42D-06 LinEq1: Iter= 8 NonCon= 27 RMS=1.81D-07 Max=2.05D-06 LinEq1: Iter= 9 NonCon= 3 RMS=2.55D-08 Max=1.47D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.88D-09 Max=2.17D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 94.12 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 0.001937563 -0.004085287 0.003231434 2 6 0.001947856 0.004083794 0.003250681 3 6 0.036367321 0.012272016 -0.033564115 4 6 0.000424996 -0.000040194 -0.000166009 5 6 0.000427949 0.000038288 -0.000177348 6 6 0.036302943 -0.012254782 -0.033602322 7 8 -0.002711806 -0.000007997 -0.007052559 8 6 -0.033616056 -0.013297205 0.032378593 9 6 -0.033611989 0.013295386 0.032439988 10 6 -0.004284246 -0.000141136 0.002168802 11 8 0.001068043 0.001687977 -0.001459502 12 6 -0.004270140 0.000131223 0.002179525 13 8 0.001077115 -0.001691536 -0.001463105 14 1 0.002200826 0.001994056 -0.000838650 15 1 0.002197041 -0.001987336 -0.000835805 16 1 -0.001220869 0.000143991 -0.000100054 17 1 0.001017567 -0.000421038 0.001357324 18 1 -0.001215858 -0.000143794 -0.000099427 19 1 0.001018868 0.000418178 0.001351773 20 1 0.000648544 0.000603448 -0.000469119 21 1 -0.003173867 -0.000724126 0.000968817 22 1 -0.003175981 0.000728484 0.000970056 23 1 0.000644177 -0.000602409 -0.000468976 ------------------------------------------------------------------- Cartesian Forces: Max 0.036367321 RMS 0.012123802 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 = 0.25887 NET REACTION COORDINATE UP TO THIS POINT = 1.55325 # 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 -0.921776 0.675310 1.441765 2 6 0 -0.922718 -0.678102 1.440671 3 6 0 -1.293792 -1.327914 0.191918 4 6 0 -2.485360 -0.760647 -0.529079 5 6 0 -2.485211 0.762945 -0.526801 6 6 0 -1.292423 1.327631 0.194173 7 8 0 2.067341 0.000116 0.195996 8 6 0 0.107949 -0.746666 -0.952489 9 6 0 0.107891 0.746654 -0.952260 10 6 0 1.376292 -1.139752 -0.252730 11 8 0 1.869568 -2.216926 0.044814 12 6 0 1.376305 1.139906 -0.252897 13 8 0 1.869459 2.217171 0.044541 14 1 0 -0.132756 -1.293738 -1.878125 15 1 0 -0.133735 1.293995 -1.877475 16 1 0 -2.465417 -1.136545 -1.587490 17 1 0 -3.435706 -1.140044 -0.068837 18 1 0 -2.466871 1.142025 -1.584091 19 1 0 -3.434720 1.141162 -0.063852 20 1 0 -1.220069 -2.431900 0.169399 21 1 0 -0.525919 -1.278727 2.270338 22 1 0 -0.524044 1.274040 2.272351 23 1 0 -1.217259 2.431551 0.173379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353413 0.000000 3 C 2.390276 1.455794 0.000000 4 C 2.896721 2.515666 1.503816 0.000000 5 C 2.515405 2.896368 2.511519 1.523594 0.000000 6 C 1.455812 2.390273 2.655547 2.511393 1.503801 7 O 3.307968 3.309025 3.613986 4.672428 4.672267 8 C 2.968974 2.606567 1.900630 2.627685 3.030614 9 C 2.607041 2.969546 2.752760 3.029189 2.627824 10 C 3.383324 2.892434 2.713386 3.890044 4.313534 11 O 4.255362 3.480410 3.289199 4.627688 5.307587 12 C 2.892906 3.385090 3.662979 4.312868 3.889528 13 O 3.481460 4.257703 4.753473 5.306683 4.626484 14 H 3.939718 3.466620 2.373657 2.763849 3.404419 15 H 3.467152 3.939766 3.535892 3.401451 2.763291 16 H 3.852536 3.429263 2.139069 1.123357 2.175665 17 H 3.449242 2.967678 2.165891 1.122017 2.175900 18 H 3.429424 3.853110 3.260509 2.175673 1.123344 19 H 2.966275 3.447240 3.278007 2.175913 1.122023 20 H 3.370852 2.186402 1.106674 2.209506 3.506039 21 H 2.159050 1.098430 2.216276 3.456089 3.978848 22 H 1.098427 2.159049 3.419193 3.979286 3.455813 23 H 2.186435 3.370864 3.760290 3.505946 2.209570 6 7 8 9 10 6 C 0.000000 7 O 3.612522 0.000000 8 C 2.752923 2.390799 0.000000 9 C 1.900717 2.390660 1.493320 0.000000 10 C 3.661931 1.406486 1.500957 2.378384 0.000000 11 O 4.752303 2.230975 2.501915 3.588937 1.221539 12 C 2.712420 1.406470 2.378510 1.500876 2.279658 13 O 3.288034 2.231015 3.589055 2.501830 3.405953 14 H 3.537064 3.288839 1.101829 2.253516 2.223251 15 H 2.373904 3.289094 2.253511 1.101811 3.292887 16 H 3.259203 5.001871 2.679075 3.251441 4.066979 17 H 3.279064 5.626156 3.673293 4.110614 4.815510 18 H 2.139159 5.003174 3.255115 2.680472 4.663575 19 H 2.165822 5.625139 4.111457 3.673554 5.327671 20 H 3.760309 4.089313 2.421214 3.622817 2.930688 21 H 3.419224 3.558558 3.327385 3.858629 3.162845 22 H 2.216326 3.556601 3.857754 3.328002 3.976644 23 H 1.106671 4.086684 3.622820 2.421150 4.434217 11 12 13 14 15 11 O 0.000000 12 C 3.405916 0.000000 13 O 4.434097 1.221544 0.000000 14 H 2.925623 3.292606 4.475711 0.000000 15 H 4.476046 2.223334 2.925608 2.587733 0.000000 16 H 4.756441 4.660707 5.718574 2.355947 3.380586 17 H 5.414658 5.327992 6.279213 3.769168 4.483162 18 H 5.721939 4.067196 4.755222 3.386368 2.356416 19 H 6.278856 4.814738 5.413304 4.485899 3.769495 20 H 3.099612 4.435909 5.583425 2.582638 4.387723 21 H 3.401695 3.979316 4.786785 4.167079 4.896638 22 H 4.783110 3.163257 3.403158 4.896227 4.168189 23 H 5.581521 2.928588 3.096834 4.388917 2.583421 16 17 18 19 20 16 H 0.000000 17 H 1.802160 0.000000 18 H 2.278573 2.905594 0.000000 19 H 2.906711 2.281212 1.802182 0.000000 20 H 2.513064 2.575789 4.171592 4.210208 0.000000 21 H 4.320266 3.736018 4.948127 4.445833 2.495114 22 H 4.947547 4.448229 4.320203 3.734640 4.317505 23 H 4.170117 4.211469 2.512591 2.576532 4.863453 21 22 23 21 H 0.000000 22 H 2.552769 0.000000 23 H 4.317563 2.495208 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): 1.2733363 0.8737846 0.6587496 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 470.2686846018 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=899243. SCF Done: E(RAM1) = -0.872834563069E-01 A.U. after 12 cycles Convg = 0.8401D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.24D-01 Max=2.82D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.21D-02 Max=2.13D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.26D-03 Max=3.90D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.94D-04 Max=8.48D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.89D-04 Max=1.72D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.66D-05 Max=3.65D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.48D-06 Max=7.52D-05 LinEq1: Iter= 7 NonCon= 60 RMS=1.24D-06 Max=8.96D-06 LinEq1: Iter= 8 NonCon= 23 RMS=1.78D-07 Max=1.77D-06 LinEq1: Iter= 9 NonCon= 3 RMS=2.38D-08 Max=1.40D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.63D-09 Max=2.20D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 92.48 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 0.001755182 -0.003381587 0.002289259 2 6 0.001765361 0.003382746 0.002307417 3 6 0.039268153 0.013516939 -0.035284495 4 6 0.001159167 -0.000010633 -0.000265265 5 6 0.001162358 0.000006249 -0.000276439 6 6 0.039199978 -0.013500527 -0.035326577 7 8 -0.002943116 -0.000008948 -0.008107390 8 6 -0.035821369 -0.013024554 0.034851938 9 6 -0.035815970 0.013025078 0.034916090 10 6 -0.005197458 -0.000131090 0.002981236 11 8 0.001141905 0.001961430 -0.001827150 12 6 -0.005180305 0.000120461 0.002991114 13 8 0.001152023 -0.001965089 -0.001830330 14 1 0.001958551 0.002094702 -0.000515840 15 1 0.001954915 -0.002087575 -0.000512874 16 1 -0.001372966 0.000123335 -0.000087804 17 1 0.001228881 -0.000466675 0.001574431 18 1 -0.001367728 -0.000123129 -0.000086721 19 1 0.001230480 0.000462911 0.001568731 20 1 0.000803425 0.000706316 -0.000615431 21 1 -0.003439026 -0.000779927 0.000935210 22 1 -0.003441003 0.000784809 0.000936393 23 1 0.000798563 -0.000705240 -0.000615504 ------------------------------------------------------------------- Cartesian Forces: Max 0.039268153 RMS 0.012932391 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 = 0.25888 NET REACTION COORDINATE UP TO THIS POINT = 1.81212 # 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 -0.921201 0.674198 1.442398 2 6 0 -0.922139 -0.676989 1.441309 3 6 0 -1.279644 -1.323004 0.179338 4 6 0 -2.484818 -0.760643 -0.529186 5 6 0 -2.484668 0.762940 -0.526912 6 6 0 -1.278299 1.322727 0.181579 7 8 0 2.066541 0.000114 0.193740 8 6 0 0.095126 -0.751144 -0.939903 9 6 0 0.095069 0.751132 -0.939651 10 6 0 1.374321 -1.139795 -0.251548 11 8 0 1.869873 -2.216378 0.044287 12 6 0 1.374340 1.139946 -0.251712 13 8 0 1.869766 2.216622 0.044013 14 1 0 -0.125256 -1.285119 -1.880046 15 1 0 -0.126249 1.285406 -1.879383 16 1 0 -2.471404 -1.136098 -1.587848 17 1 0 -3.430212 -1.142074 -0.061841 18 1 0 -2.472837 1.141578 -1.584444 19 1 0 -3.429219 1.143174 -0.056881 20 1 0 -1.216406 -2.428853 0.166543 21 1 0 -0.540631 -1.282165 2.274267 22 1 0 -0.538763 1.277499 2.276286 23 1 0 -1.213616 2.428509 0.170522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351188 0.000000 3 C 2.390108 1.462093 0.000000 4 C 2.896690 2.516310 1.506885 0.000000 5 C 2.516046 2.896340 2.510385 1.523585 0.000000 6 C 1.462113 2.390112 2.645732 2.510240 1.506867 7 O 3.307588 3.308641 3.598305 4.670786 4.670626 8 C 2.956328 2.590463 1.862717 2.612449 3.019660 9 C 2.590923 2.956893 2.728372 3.018239 2.612573 10 C 3.380746 2.890274 2.694950 3.887646 4.311383 11 O 4.254437 3.480908 3.276555 4.627242 5.307036 12 C 2.890750 3.382513 3.646307 4.310723 3.887134 13 O 3.481961 4.256778 4.739836 5.306135 4.626040 14 H 3.938411 3.469329 2.361167 2.769013 3.404753 15 H 3.469834 3.938455 3.517450 3.401793 2.768445 16 H 3.855216 3.433190 2.139666 1.123348 2.175340 17 H 3.443358 2.960776 2.171600 1.121459 2.177021 18 H 3.433335 3.855779 3.257115 2.175352 1.123334 19 H 2.959380 3.441368 3.280016 2.177036 1.121465 20 H 3.368067 2.186469 1.107729 2.208129 3.503842 21 H 2.159675 1.098001 2.221832 3.451261 3.975971 22 H 1.097998 2.159673 3.421799 3.976409 3.450976 23 H 2.186500 3.368082 3.752104 3.503746 2.208191 6 7 8 9 10 6 C 0.000000 7 O 3.596861 0.000000 8 C 2.728545 2.394997 0.000000 9 C 1.862799 2.394850 1.502276 0.000000 10 C 3.645272 1.406002 1.503736 2.384445 0.000000 11 O 4.738681 2.230213 2.503051 3.595021 1.221523 12 C 2.694002 1.405983 2.384579 1.503652 2.279742 13 O 3.275407 2.230257 3.595146 2.502959 3.405636 14 H 3.518617 3.279692 1.103434 2.253708 2.218525 15 H 2.361392 3.279961 2.253700 1.103416 3.283772 16 H 3.255793 5.005795 2.674902 3.250936 4.071279 17 H 3.281040 5.619983 3.654015 4.096632 4.808278 18 H 2.139759 5.007078 3.254575 2.676256 4.667108 19 H 2.171534 5.618966 4.097460 3.654257 5.322015 20 H 3.752120 4.083914 2.399801 3.613300 2.923753 21 H 3.421836 3.573538 3.319196 3.855864 3.172861 22 H 2.221881 3.571599 3.855007 3.319798 3.986621 23 H 1.107728 4.081308 3.613314 2.399737 4.428132 11 12 13 14 15 11 O 0.000000 12 C 3.405595 0.000000 13 O 4.433000 1.221528 0.000000 14 H 2.924181 3.283473 4.465904 0.000000 15 H 4.466262 2.218612 2.924156 2.570525 0.000000 16 H 4.762095 4.664267 5.722715 2.368966 3.383553 17 H 5.408909 5.322348 6.275493 3.774794 4.484673 18 H 5.726059 4.071480 4.760860 3.389303 2.369419 19 H 6.275125 4.807510 5.407561 4.487395 3.775096 20 H 3.095998 4.429811 5.578522 2.585974 4.378353 21 H 3.414102 3.989274 4.798495 4.175028 4.900708 22 H 4.794844 3.173272 3.415554 4.900315 4.176100 23 H 5.576631 2.921676 3.093242 4.379542 2.586728 16 17 18 19 20 16 H 0.000000 17 H 1.802233 0.000000 18 H 2.277679 2.906880 0.000000 19 H 2.907980 2.285254 1.802254 0.000000 20 H 2.514781 2.570778 4.170437 4.207830 0.000000 21 H 4.320319 3.718429 4.949505 4.434012 2.492803 22 H 4.948947 4.436401 4.320225 3.717048 4.318247 23 H 4.168971 4.209080 2.514305 2.571516 4.857364 21 22 23 21 H 0.000000 22 H 2.559666 0.000000 23 H 4.318305 2.492888 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): 1.2763137 0.8765083 0.6600372 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 470.6111326424 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=899243. SCF Done: E(RAM1) = -0.957241679426E-01 A.U. after 12 cycles Convg = 0.6454D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.21D-01 Max=2.70D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.17D-02 Max=2.25D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.91D-03 Max=3.47D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.44D-04 Max=7.80D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.77D-04 Max=1.63D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.68D-05 Max=3.47D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.66D-06 Max=7.56D-05 LinEq1: Iter= 7 NonCon= 55 RMS=1.22D-06 Max=8.45D-06 LinEq1: Iter= 8 NonCon= 17 RMS=1.66D-07 Max=1.48D-06 LinEq1: Iter= 9 NonCon= 3 RMS=2.18D-08 Max=1.32D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=1.95D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 90.95 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 0.001535256 -0.002765973 0.001313853 2 6 0.001545356 0.002769815 0.001331013 3 6 0.041445527 0.014482030 -0.036400898 4 6 0.001942272 0.000018146 -0.000353418 5 6 0.001945638 -0.000025158 -0.000364577 6 6 0.041374773 -0.014466596 -0.036446317 7 8 -0.003161187 -0.000009870 -0.009080885 8 6 -0.037331378 -0.012597021 0.036749677 9 6 -0.037325411 0.012600277 0.036816347 10 6 -0.006084330 -0.000114416 0.003777127 11 8 0.001176058 0.002210585 -0.002194627 12 6 -0.006064659 0.000103209 0.003786511 13 8 0.001187367 -0.002214373 -0.002197474 14 1 0.001673326 0.002152189 -0.000188421 15 1 0.001669956 -0.002144795 -0.000185354 16 1 -0.001501399 0.000094039 -0.000067698 17 1 0.001432556 -0.000500567 0.001772205 18 1 -0.001495943 -0.000093932 -0.000066217 19 1 0.001434399 0.000495953 0.001766325 20 1 0.000951833 0.000793720 -0.000753185 21 1 -0.003647345 -0.000820434 0.000869193 22 1 -0.003649187 0.000825791 0.000870292 23 1 0.000946523 -0.000792619 -0.000753469 ------------------------------------------------------------------- Cartesian Forces: Max 0.041445527 RMS 0.013526506 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 = 0.25888 NET REACTION COORDINATE UP TO THIS POINT = 2.07101 # 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 -0.920726 0.673325 1.442679 2 6 0 -0.921661 -0.676114 1.441596 3 6 0 -1.265383 -1.317991 0.166927 4 6 0 -2.484028 -0.760630 -0.529317 5 6 0 -2.483876 0.762924 -0.527047 6 6 0 -1.264062 1.317719 0.169152 7 8 0 2.065715 0.000111 0.191328 8 6 0 0.082360 -0.755301 -0.927225 9 6 0 0.082306 0.755291 -0.926951 10 6 0 1.372129 -1.139832 -0.250145 11 8 0 1.870171 -2.215790 0.043686 12 6 0 1.372155 1.139979 -0.250306 13 8 0 1.870067 2.216032 0.043412 14 1 0 -0.119182 -1.276601 -1.880545 15 1 0 -0.120188 1.276919 -1.879868 16 1 0 -2.477650 -1.135798 -1.588102 17 1 0 -3.424123 -1.144147 -0.054339 18 1 0 -2.479059 1.141278 -1.584691 19 1 0 -3.423122 1.145227 -0.049403 20 1 0 -1.212300 -2.425588 0.163263 21 1 0 -0.555562 -1.285617 2.277741 22 1 0 -0.553702 1.280973 2.279764 23 1 0 -1.209533 2.425249 0.167241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349440 0.000000 3 C 2.389910 1.467968 0.000000 4 C 2.896361 2.516472 1.510134 0.000000 5 C 2.516205 2.896015 2.509290 1.523556 0.000000 6 C 1.467990 2.389922 2.635712 2.509126 1.510112 7 O 3.307254 3.308302 3.582485 4.668856 4.668697 8 C 2.943399 2.574032 1.824884 2.597057 3.008442 9 C 2.574478 2.943957 2.703948 3.007025 2.597166 10 C 3.377924 2.887644 2.676221 3.884800 4.308820 11 O 4.253618 3.481246 3.263882 4.626539 5.306241 12 C 2.888125 3.379692 3.629367 4.308168 3.884293 13 O 3.482301 4.255958 4.726058 5.305345 4.625340 14 H 3.935543 3.470040 2.346835 2.772100 3.403440 15 H 3.470519 3.935584 3.497771 3.400490 2.771523 16 H 3.857793 3.436783 2.140774 1.123306 2.175091 17 H 3.436752 2.952828 2.177003 1.120923 2.178173 18 H 3.436910 3.858344 3.254103 2.175108 1.123293 19 H 2.951437 3.434773 3.281780 2.178189 1.120929 20 H 3.365291 2.186152 1.108874 2.206590 3.501434 21 H 2.160585 1.097570 2.227202 3.445891 3.972625 22 H 1.097568 2.160581 3.424206 3.973065 3.445597 23 H 2.186181 3.365309 3.743657 3.501336 2.206651 6 7 8 9 10 6 C 0.000000 7 O 3.581061 0.000000 8 C 2.704128 2.399064 0.000000 9 C 1.824959 2.398908 1.510592 0.000000 10 C 3.628343 1.405500 1.506587 2.390230 0.000000 11 O 4.724917 2.229406 2.504388 3.600822 1.221502 12 C 2.675290 1.405476 2.390372 1.506501 2.279810 13 O 3.262751 2.229454 3.600952 2.504288 3.405281 14 H 3.498930 3.270539 1.105075 2.253558 2.213802 15 H 2.347040 3.270821 2.253547 1.105057 3.274705 16 H 3.252765 5.009873 2.671177 3.250648 4.075652 17 H 3.282773 5.613199 3.634358 4.082201 4.800249 18 H 2.140868 5.011136 3.254250 2.672490 4.670774 19 H 2.176938 5.612181 4.083012 3.634579 5.315658 20 H 3.743670 4.078013 2.378060 3.603132 2.916050 21 H 3.424249 3.588497 3.310588 3.852562 3.182366 22 H 2.227251 3.586575 3.851723 3.311173 3.996193 23 H 1.108873 4.075429 3.603157 2.377995 4.421424 11 12 13 14 15 11 O 0.000000 12 C 3.405236 0.000000 13 O 4.431822 1.221506 0.000000 14 H 2.922715 3.274389 4.456143 0.000000 15 H 4.456524 2.213892 2.922680 2.553520 0.000000 16 H 4.767877 4.667960 5.727063 2.380697 3.385846 17 H 5.402553 5.316006 6.271269 3.778255 4.484429 18 H 5.730386 4.075836 4.766626 3.391562 2.381134 19 H 6.270889 4.799487 5.401212 4.487132 3.778534 20 H 3.091915 4.423089 5.573149 2.586935 4.367568 21 H 3.426428 3.998828 4.810141 4.181131 4.903250 22 H 4.806512 3.182775 3.427866 4.902873 4.182164 23 H 5.571272 2.913997 3.089182 4.368751 2.587661 16 17 18 19 20 16 H 0.000000 17 H 1.802307 0.000000 18 H 2.277079 2.908314 0.000000 19 H 2.909397 2.289379 1.802326 0.000000 20 H 2.516336 2.565463 4.169239 4.205196 0.000000 21 H 4.319908 3.699629 4.950560 4.421255 2.490353 22 H 4.950025 4.423637 4.319784 3.698245 4.318787 23 H 4.167781 4.206435 2.515858 2.566197 4.850839 21 22 23 21 H 0.000000 22 H 2.566591 0.000000 23 H 4.318844 2.490429 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): 1.2794587 0.8793515 0.6613724 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 470.9794706448 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=899243. SCF Done: E(RAM1) = -0.104469819463 A.U. after 12 cycles Convg = 0.8123D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.20D-01 Max=2.57D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.14D-02 Max=2.33D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.59D-03 Max=3.33D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.98D-04 Max=7.40D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.59D-04 Max=1.44D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.64D-05 Max=3.48D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.64D-06 Max=6.64D-05 LinEq1: Iter= 7 NonCon= 50 RMS=1.15D-06 Max=7.91D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.53D-07 Max=1.16D-06 LinEq1: Iter= 9 NonCon= 3 RMS=1.99D-08 Max=1.21D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.28D-09 Max=1.80D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 89.54 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 0.001286829 -0.002245348 0.000365287 2 6 0.001296884 0.002251806 0.000381556 3 6 0.042817287 0.015111440 -0.036880050 4 6 0.002734493 0.000045182 -0.000425301 5 6 0.002738007 -0.000054927 -0.000436578 6 6 0.042745292 -0.015097163 -0.036928116 7 8 -0.003372397 -0.000010743 -0.009964791 8 6 -0.038079905 -0.012041249 0.037998913 9 6 -0.038074148 0.012047600 0.038067685 10 6 -0.006910761 -0.000095299 0.004530106 11 8 0.001173680 0.002431018 -0.002552005 12 6 -0.006889002 0.000083653 0.004539296 13 8 0.001186299 -0.002434958 -0.002554595 14 1 0.001375859 0.002174970 0.000118322 15 1 0.001372802 -0.002167394 0.000121488 16 1 -0.001605194 0.000058586 -0.000040445 17 1 0.001623325 -0.000522834 0.001947327 18 1 -0.001599536 -0.000058673 -0.000038634 19 1 0.001625346 0.000517440 0.001941253 20 1 0.001086907 0.000860667 -0.000875801 21 1 -0.003805770 -0.000848062 0.000780179 22 1 -0.003807489 0.000853851 0.000781182 23 1 0.001081192 -0.000859562 -0.000876276 ------------------------------------------------------------------- Cartesian Forces: Max 0.042817287 RMS 0.013881512 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 = 0.25889 NET REACTION COORDINATE UP TO THIS POINT = 2.32989 # 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 -0.920347 0.672631 1.442647 2 6 0 -0.921278 -0.675418 1.441570 3 6 0 -1.251048 -1.312915 0.154680 4 6 0 -2.482990 -0.760609 -0.529466 5 6 0 -2.482837 0.762899 -0.527200 6 6 0 -1.249752 1.312648 0.156888 7 8 0 2.064851 0.000108 0.188749 8 6 0 0.069694 -0.759184 -0.914468 9 6 0 0.069642 0.759177 -0.914171 10 6 0 1.369713 -1.139862 -0.248524 11 8 0 1.870459 -2.215160 0.043008 12 6 0 1.369747 1.140004 -0.248682 13 8 0 1.870359 2.215402 0.042733 14 1 0 -0.114363 -1.268166 -1.879839 15 1 0 -0.115381 1.268514 -1.879149 16 1 0 -2.484151 -1.135654 -1.588235 17 1 0 -3.417422 -1.146251 -0.046315 18 1 0 -2.485539 1.141133 -1.584817 19 1 0 -3.416412 1.147309 -0.041404 20 1 0 -1.207766 -2.422153 0.159593 21 1 0 -0.570781 -1.289097 2.280773 22 1 0 -0.568927 1.284477 2.282800 23 1 0 -1.205022 2.421818 0.163568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348050 0.000000 3 C 2.389690 1.473512 0.000000 4 C 2.895732 2.516184 1.513531 0.000000 5 C 2.515914 2.895389 2.508240 1.523510 0.000000 6 C 1.473535 2.389709 2.625564 2.508057 1.513505 7 O 3.306956 3.308000 3.566565 4.666624 4.666466 8 C 2.930234 2.557334 1.787192 2.581554 2.997020 9 C 2.557764 2.930784 2.679595 2.995609 2.581648 10 C 3.374843 2.884574 2.657238 3.881505 4.305845 11 O 4.252873 3.481462 3.251204 4.625577 5.305202 12 C 2.885059 3.376612 3.612213 4.305200 3.881003 13 O 3.482519 4.255211 4.712190 5.304310 4.624382 14 H 3.931312 3.469037 2.330949 2.773358 3.400666 15 H 3.469492 3.931350 3.477064 3.397727 2.772771 16 H 3.860263 3.440074 2.142362 1.123232 2.174925 17 H 3.429392 2.943845 2.182052 1.120410 2.179348 18 H 3.440183 3.860801 3.251487 2.174947 1.123219 19 H 2.942460 3.427424 3.283283 2.179365 1.120416 20 H 3.362518 2.185549 1.110093 2.204932 3.498864 21 H 2.161718 1.097138 2.232398 3.439954 3.968798 22 H 1.097136 2.161713 3.426460 3.969238 3.439650 23 H 2.185575 3.362539 3.735028 3.498763 2.204991 6 7 8 9 10 6 C 0.000000 7 O 3.565161 0.000000 8 C 2.679781 2.402970 0.000000 9 C 1.787259 2.402806 1.518361 0.000000 10 C 3.611199 1.404976 1.509452 2.395750 0.000000 11 O 4.711063 2.228552 2.505869 3.606357 1.221477 12 C 2.656326 1.404948 2.395897 1.509363 2.279866 13 O 3.250091 2.228604 3.606493 2.505761 3.404889 14 H 3.478213 3.261372 1.106743 2.253107 2.209102 15 H 2.331135 3.261666 2.253091 1.106725 3.265687 16 H 3.250135 5.014085 2.667924 3.250631 4.080087 17 H 3.284246 5.605775 3.614345 4.067363 4.791408 18 H 2.142457 5.015329 3.254195 2.669195 4.674567 19 H 2.181988 5.604756 4.068156 3.614546 5.308582 20 H 3.735038 4.071637 2.356051 3.592436 2.907616 21 H 3.426509 3.603494 3.301602 3.848795 3.191415 22 H 2.232446 3.601589 3.847974 3.302170 4.005414 23 H 1.110092 4.069077 3.592470 2.355985 4.414141 11 12 13 14 15 11 O 0.000000 12 C 3.404839 0.000000 13 O 4.430562 1.221481 0.000000 14 H 2.921242 3.265354 4.446420 0.000000 15 H 4.446823 2.209195 2.921197 2.536680 0.000000 16 H 4.773774 4.671783 5.731613 2.391336 3.387584 17 H 5.395575 5.308946 6.266520 3.779798 4.482616 18 H 5.734914 4.080255 4.772507 3.393263 2.391757 19 H 6.266126 4.790651 5.394243 4.485297 3.780053 20 H 3.087379 4.415793 5.567354 2.585826 4.355547 21 H 3.438726 4.008032 4.821773 4.185623 4.904458 22 H 4.818167 3.191822 3.440151 4.904097 4.186618 23 H 5.565491 2.905586 3.084668 4.356723 2.586527 16 17 18 19 20 16 H 0.000000 17 H 1.802394 0.000000 18 H 2.276789 2.909900 0.000000 19 H 2.910964 2.293566 1.802411 0.000000 20 H 2.517765 2.559864 4.168054 4.202329 0.000000 21 H 4.318999 3.679553 4.951272 4.407515 2.487764 22 H 4.950760 4.409891 4.318843 3.678166 4.319170 23 H 4.166604 4.203557 2.517286 2.560593 4.843974 21 22 23 21 H 0.000000 22 H 2.573575 0.000000 23 H 4.319225 2.487832 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): 1.2827501 0.8823070 0.6627527 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 471.3719912514 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=899243. SCF Done: E(RAM1) = -0.113357996019 A.U. after 12 cycles Convg = 0.7406D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.19D-01 Max=2.41D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.12D-02 Max=2.38D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.30D-03 Max=3.46D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.55D-04 Max=6.57D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.38D-04 Max=1.27D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.42D-05 Max=3.23D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.46D-06 Max=4.83D-05 LinEq1: Iter= 7 NonCon= 48 RMS=1.07D-06 Max=7.27D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.41D-07 Max=8.84D-07 LinEq1: Iter= 9 NonCon= 3 RMS=1.82D-08 Max=1.05D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.09D-09 Max=1.62D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 88.26 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 0.001007905 -0.001806342 -0.000518422 2 6 0.001017943 0.001815295 -0.000503003 3 6 0.043209751 0.015320114 -0.036594477 4 6 0.003502264 0.000069591 -0.000475664 5 6 0.003505895 -0.000082147 -0.000487171 6 6 0.043137953 -0.015307185 -0.036644163 7 8 -0.003573325 -0.000011566 -0.010746536 8 6 -0.037905945 -0.011321319 0.038443009 9 6 -0.037901177 0.011331099 0.038513084 10 6 -0.007641830 -0.000077927 0.005219910 11 8 0.001138733 0.002616875 -0.002889876 12 6 -0.007618410 0.000065998 0.005229119 13 8 0.001152787 -0.002620982 -0.002892261 14 1 0.001086203 0.002166721 0.000387110 15 1 0.001083469 -0.002159015 0.000390374 16 1 -0.001682547 0.000018747 -0.000006423 17 1 0.001795082 -0.000532651 0.002095894 18 1 -0.001676729 -0.000019115 -0.000004360 19 1 0.001797253 0.000526557 0.002089621 20 1 0.001202766 0.000901160 -0.000978266 21 1 -0.003916565 -0.000863293 0.000675249 22 1 -0.003918177 0.000869458 0.000676146 23 1 0.001196702 -0.000900074 -0.000978894 ------------------------------------------------------------------- Cartesian Forces: Max 0.043209751 RMS 0.013940583 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0026614100 Current lowest Hessian eigenvalue = 0.0002776089 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 = 0.25889 NET REACTION COORDINATE UP TO THIS POINT = 2.58879 # 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 -0.920065 0.672072 1.442333 2 6 0 -0.920993 -0.674855 1.441261 3 6 0 -1.236676 -1.307817 0.142595 4 6 0 -2.481696 -0.760580 -0.529628 5 6 0 -2.481542 0.762866 -0.527366 6 6 0 -1.235403 1.307553 0.144787 7 8 0 2.063935 0.000105 0.185971 8 6 0 0.057179 -0.762819 -0.901639 9 6 0 0.057128 0.762815 -0.901319 10 6 0 1.367058 -1.139887 -0.246676 11 8 0 1.870737 -2.214486 0.042245 12 6 0 1.367100 1.140026 -0.246831 13 8 0 1.870641 2.214726 0.041969 14 1 0 -0.110620 -1.259751 -1.878117 15 1 0 -0.111649 1.260130 -1.877414 16 1 0 -2.490946 -1.135675 -1.588226 17 1 0 -3.410053 -1.148383 -0.037707 18 1 0 -2.492310 1.141152 -1.584798 19 1 0 -3.409034 1.149414 -0.032820 20 1 0 -1.202790 -2.418593 0.155539 21 1 0 -0.586441 -1.292636 2.283388 22 1 0 -0.584593 1.288040 2.285419 23 1 0 -1.200071 2.418263 0.159512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346928 0.000000 3 C 2.389460 1.478793 0.000000 4 C 2.894791 2.515461 1.517045 0.000000 5 C 2.515188 2.894451 2.507242 1.523448 0.000000 6 C 1.478818 2.389486 2.615371 2.507041 1.517015 7 O 3.306696 3.307736 3.550573 4.664063 4.663905 8 C 2.916869 2.540421 1.749717 2.565985 2.985447 9 C 2.540835 2.917412 2.655410 2.984043 2.566064 10 C 3.371481 2.881070 2.638023 3.877737 4.302439 11 O 4.252181 3.481590 3.238539 4.624343 5.303905 12 C 2.881559 3.373251 3.594890 4.301803 3.877241 13 O 3.482649 4.254517 4.698282 5.303019 4.623152 14 H 3.925880 3.466566 2.313783 2.773011 3.396583 15 H 3.466997 3.925914 3.455498 3.393658 2.772416 16 H 3.862629 3.443094 2.144427 1.123125 2.174849 17 H 3.421201 2.933768 2.186663 1.119922 2.180544 18 H 3.443184 3.863153 3.249300 2.174875 1.123112 19 H 2.932388 3.419243 3.284493 2.180563 1.119928 20 H 3.359759 2.184745 1.111369 2.203193 3.496176 21 H 2.163043 1.096702 2.237416 3.433386 3.964446 22 H 1.096701 2.163037 3.428612 3.964888 3.433072 23 H 2.184769 3.359783 3.726298 3.496072 2.203250 6 7 8 9 10 6 C 0.000000 7 O 3.549190 0.000000 8 C 2.655601 2.406661 0.000000 9 C 1.749775 2.406491 1.525634 0.000000 10 C 3.593885 1.404423 1.512264 2.400989 0.000000 11 O 4.697167 2.227643 2.507438 3.611622 1.221446 12 C 2.637130 1.404391 2.401142 1.512174 2.279913 13 O 3.237444 2.227700 3.611761 2.507323 3.404459 14 H 3.456635 3.252136 1.108425 2.252343 2.204427 15 H 2.313950 3.252443 2.252323 1.108408 3.256679 16 H 3.247935 5.018437 2.665213 3.250967 4.084601 17 H 3.285427 5.597642 3.593986 4.052141 4.781687 18 H 2.144521 5.019659 3.254490 2.666442 4.678507 19 H 2.186601 5.596621 4.052914 3.594166 5.300726 20 H 3.726305 4.064790 2.333825 3.581299 2.898446 21 H 3.428666 3.618678 3.292317 3.844661 3.200112 22 H 2.237463 3.616788 3.843857 3.292866 4.014384 23 H 1.111369 4.062255 3.581341 2.333756 4.406310 11 12 13 14 15 11 O 0.000000 12 C 3.404403 0.000000 13 O 4.429212 1.221450 0.000000 14 H 2.919775 3.256329 4.436679 0.000000 15 H 4.437104 2.204523 2.919719 2.519881 0.000000 16 H 4.779806 4.675754 5.736389 2.401121 3.388888 17 H 5.387923 5.301108 6.261197 3.779652 4.479389 18 H 5.739665 4.084753 4.778522 3.394528 2.401526 19 H 6.260786 4.780936 5.386600 4.482046 3.779885 20 H 3.082380 4.407948 5.561162 2.582927 4.342406 21 H 3.451124 4.016986 4.833508 4.188749 4.904519 22 H 4.829924 3.200517 3.452533 4.904174 4.189705 23 H 5.559314 2.896441 3.079694 4.343573 2.583602 16 17 18 19 20 16 H 0.000000 17 H 1.802506 0.000000 18 H 2.276830 2.911652 0.000000 19 H 2.912697 2.297803 1.802523 0.000000 20 H 2.519115 2.553975 4.166944 4.199246 0.000000 21 H 4.317542 3.658016 4.951619 4.392660 2.485037 22 H 4.951131 4.395031 4.317354 3.656627 4.319455 23 H 4.165504 4.200462 2.518633 2.554699 4.836858 21 22 23 21 H 0.000000 22 H 2.580677 0.000000 23 H 4.319509 2.485095 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): 1.2861717 0.8853726 0.6641780 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 471.7878072481 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=899243. SCF Done: E(RAM1) = -0.122183977663 A.U. after 12 cycles Convg = 0.5949D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.18D-01 Max=2.19D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.10D-02 Max=2.39D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.04D-03 Max=3.44D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.15D-04 Max=5.42D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.33D-04 Max=1.32D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.81D-05 Max=2.63D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.05D-06 Max=4.55D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.98D-07 Max=6.50D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.30D-07 Max=8.52D-07 LinEq1: Iter= 9 NonCon= 3 RMS=1.65D-08 Max=9.41D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.89D-09 Max=1.28D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.11 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 0.000688413 -0.001431055 -0.001307290 2 6 0.000698447 0.001442338 -0.001292755 3 6 0.042382619 0.014999046 -0.035356647 4 6 0.004212713 0.000089768 -0.000497115 5 6 0.004216443 -0.000105201 -0.000508969 6 6 0.042312539 -0.014987627 -0.035406389 7 8 -0.003750038 -0.000012312 -0.011405175 8 6 -0.036583437 -0.010365700 0.037865318 9 6 -0.036580370 0.010379192 0.037935346 10 6 -0.008236698 -0.000066628 0.005826458 11 8 0.001075493 0.002759191 -0.003197665 12 6 -0.008212016 0.000054573 0.005835843 13 8 0.001091092 -0.002763476 -0.003199879 14 1 0.000817830 0.002126243 0.000604021 15 1 0.000815400 -0.002118446 0.000607371 16 1 -0.001730110 -0.000024262 0.000034322 17 1 0.001939659 -0.000527723 0.002212130 18 1 -0.001724189 0.000023521 0.000036547 19 1 0.001941912 0.000521036 0.002205678 20 1 0.001293278 0.000907685 -0.001055628 21 1 -0.003977194 -0.000864434 0.000560025 22 1 -0.003978716 0.000870910 0.000560808 23 1 0.001286929 -0.000906642 -0.001056355 ------------------------------------------------------------------- Cartesian Forces: Max 0.042382619 RMS 0.013625611 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 = 0.25889 NET REACTION COORDINATE UP TO THIS POINT = 2.84768 # 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 -0.919894 0.671616 1.441753 2 6 0 -0.920819 -0.674395 1.440685 3 6 0 -1.222301 -1.302746 0.130683 4 6 0 -2.480122 -0.760544 -0.529797 5 6 0 -2.479967 0.762824 -0.527539 6 6 0 -1.221052 1.302486 0.132858 7 8 0 2.062945 0.000102 0.182940 8 6 0 0.044885 -0.766208 -0.888746 9 6 0 0.044835 0.766210 -0.888401 10 6 0 1.364130 -1.139911 -0.244568 11 8 0 1.871006 -2.213757 0.041378 12 6 0 1.364181 1.140046 -0.244720 13 8 0 1.870914 2.213996 0.041103 14 1 0 -0.107781 -1.251256 -1.875539 15 1 0 -0.108820 1.251666 -1.874821 16 1 0 -2.498116 -1.135882 -1.588041 17 1 0 -3.401904 -1.150538 -0.028377 18 1 0 -2.499456 1.141355 -1.584604 19 1 0 -3.400875 1.151541 -0.023517 20 1 0 -1.197324 -2.414957 0.151081 21 1 0 -0.602809 -1.296281 2.285624 22 1 0 -0.600967 1.291713 2.287658 23 1 0 -1.194631 2.414631 0.155051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346012 0.000000 3 C 2.389238 1.483853 0.000000 4 C 2.893510 2.514289 1.520635 0.000000 5 C 2.514012 2.893173 2.506304 1.523370 0.000000 6 C 1.483880 2.389270 2.605233 2.506085 1.520601 7 O 3.306489 3.307524 3.534541 4.661119 4.660962 8 C 2.903336 2.523344 1.712562 2.550399 2.973766 9 C 2.523741 2.903872 2.631491 2.972370 2.550462 10 C 3.367800 2.877112 2.618578 3.873441 4.298552 11 O 4.251535 3.481663 3.225905 4.622811 5.302326 12 C 2.877606 3.369571 3.577435 4.297927 3.872951 13 O 3.482724 4.253869 4.684386 5.301446 4.621625 14 H 3.919361 3.462823 2.295590 2.771248 3.391295 15 H 3.463230 3.919392 3.433207 3.388385 2.770645 16 H 3.864904 3.445870 2.146989 1.122979 2.174874 17 H 3.412023 2.922437 2.190693 1.119464 2.181762 18 H 3.445940 3.865413 3.247609 2.174905 1.122966 19 H 2.921064 3.410075 3.285344 2.181783 1.119469 20 H 3.357042 2.183825 1.112679 2.201419 3.493421 21 H 2.164551 1.096264 2.242227 3.426064 3.959485 22 H 1.096262 2.164543 3.430716 3.959929 3.425741 23 H 2.183846 3.357069 3.717560 3.493314 2.201473 6 7 8 9 10 6 C 0.000000 7 O 3.533178 0.000000 8 C 2.631685 2.410043 0.000000 9 C 1.712610 2.409867 1.532418 0.000000 10 C 3.576439 1.403829 1.514934 2.405901 0.000000 11 O 4.683284 2.226668 2.509033 3.616572 1.221406 12 C 2.617705 1.403793 2.406058 1.514844 2.279957 13 O 3.224829 2.226729 3.616713 2.508910 3.403987 14 H 3.434331 3.242728 1.110107 2.251200 2.199770 15 H 2.295739 3.243047 2.251174 1.110091 3.247607 16 H 3.246232 5.022958 2.663180 3.251776 4.089240 17 H 3.286250 5.588667 3.573276 4.036530 4.770947 18 H 2.147081 5.024159 3.255256 2.664366 4.682645 19 H 2.190632 5.587644 4.037282 3.573433 5.291965 20 H 3.717563 4.057447 2.311428 3.569777 2.888482 21 H 3.430775 3.634299 3.282851 3.840280 3.208609 22 H 2.242272 3.632426 3.839493 3.283377 4.023253 23 H 1.112680 4.054939 3.569825 2.311355 4.397923 11 12 13 14 15 11 O 0.000000 12 C 3.403926 0.000000 13 O 4.427753 1.221410 0.000000 14 H 2.918318 3.247240 4.426818 0.000000 15 H 4.427266 2.199868 2.918251 2.502923 0.000000 16 H 4.786027 4.679925 5.741447 2.410325 3.389892 17 H 5.379487 5.292366 6.255200 3.778015 4.474857 18 H 5.744696 4.089374 4.784727 3.395488 2.410713 19 H 6.254772 4.770202 5.378174 4.477487 3.778224 20 H 3.076876 4.399546 5.554583 2.578467 4.328192 21 H 3.463836 4.025838 4.845537 4.190746 4.903607 22 H 4.841976 3.209010 3.465229 4.903277 4.191663 23 H 5.552749 2.886503 3.074216 4.329349 2.579118 16 17 18 19 20 16 H 0.000000 17 H 1.802664 0.000000 18 H 2.277240 2.913594 0.000000 19 H 2.914620 2.302084 1.802679 0.000000 20 H 2.520444 2.547770 4.165994 4.195954 0.000000 21 H 4.315460 3.634663 4.951566 4.376430 2.482168 22 H 4.951104 4.378796 4.315238 3.633272 4.319723 23 H 4.164563 4.197158 2.519960 2.548489 4.829591 21 22 23 21 H 0.000000 22 H 2.587995 0.000000 23 H 4.319776 2.482216 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): 1.2897143 0.8885536 0.6656511 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 472.2271490698 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=899243. SCF Done: E(RAM1) = -0.130690908334 A.U. after 12 cycles Convg = 0.5744D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.17D-01 Max=2.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.09D-02 Max=2.39D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.81D-03 Max=3.37D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.80D-04 Max=5.01D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.29D-04 Max=1.33D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.72D-05 Max=2.71D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.21D-06 Max=5.03D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.66D-07 Max=5.71D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.19D-07 Max=7.80D-07 LinEq1: Iter= 9 NonCon= 3 RMS=1.50D-08 Max=8.73D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.70D-09 Max=9.49D-09 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 0.000311014 -0.001102778 -0.001970045 2 6 0.000321081 0.001116183 -0.001956569 3 6 0.040059829 0.014025651 -0.032951610 4 6 0.004828184 0.000102597 -0.000478187 5 6 0.004831954 -0.000120970 -0.000490494 6 6 0.039992966 -0.014015790 -0.032999129 7 8 -0.003875582 -0.000012962 -0.011906285 8 6 -0.033857126 -0.009089745 0.036013937 9 6 -0.033856268 0.009107105 0.036081847 10 6 -0.008642173 -0.000066070 0.006324106 11 8 0.000988528 0.002843672 -0.003461515 12 6 -0.008616668 0.000054093 0.006333760 13 8 0.001005797 -0.002848158 -0.003463584 14 1 0.000581010 0.002047551 0.000755690 15 1 0.000578852 -0.002039701 0.000759091 16 1 -0.001742194 -0.000069479 0.000081959 17 1 0.002045318 -0.000503847 0.002286913 18 1 -0.001736249 0.000068269 0.000084237 19 1 0.002047573 0.000496701 0.002280304 20 1 0.001350805 0.000871075 -0.001101687 21 1 -0.003979724 -0.000847221 0.000439520 22 1 -0.003981173 0.000853919 0.000440180 23 1 0.001344247 -0.000870097 -0.001102439 ------------------------------------------------------------------- Cartesian Forces: Max 0.040059829 RMS 0.012848803 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 = 0.25889 NET REACTION COORDINATE UP TO THIS POINT = 3.10657 # 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 -0.919867 0.671241 1.440905 2 6 0 -0.920788 -0.674015 1.439842 3 6 0 -1.207967 -1.297773 0.118972 4 6 0 -2.478216 -0.760502 -0.529962 5 6 0 -2.478060 0.762774 -0.527708 6 6 0 -1.206743 1.297517 0.121130 7 8 0 2.061854 0.000098 0.179557 8 6 0 0.032928 -0.769322 -0.875797 9 6 0 0.032877 0.769331 -0.875428 10 6 0 1.360865 -1.139940 -0.242133 11 8 0 1.871269 -2.212957 0.040378 12 6 0 1.360925 1.140070 -0.242280 13 8 0 1.871182 2.213196 0.040102 14 1 0 -0.105682 -1.242536 -1.872235 15 1 0 -0.106730 1.242982 -1.871501 16 1 0 -2.505813 -1.136314 -1.587625 17 1 0 -3.392776 -1.152708 -0.018084 18 1 0 -2.507126 1.141781 -1.584177 19 1 0 -3.391738 1.153678 -0.013254 20 1 0 -1.191262 -2.411309 0.146151 21 1 0 -0.620321 -1.300100 2.287522 22 1 0 -0.618485 1.295561 2.289559 23 1 0 -1.188598 2.410988 0.150118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345257 0.000000 3 C 2.389043 1.488706 0.000000 4 C 2.891826 2.512606 1.524240 0.000000 5 C 2.512326 2.891490 2.505431 1.523278 0.000000 6 C 1.488733 2.389081 2.595291 2.505196 1.524201 7 O 3.306371 3.307401 3.518504 4.657700 4.657544 8 C 2.889662 2.506161 1.675902 2.534862 2.962017 9 C 2.506540 2.890190 2.607958 2.960629 2.534908 10 C 3.363737 2.872640 2.598885 3.868509 4.294091 11 O 4.250943 3.481727 3.213322 4.620924 5.300412 12 C 2.873138 3.365509 3.559886 4.293476 3.868026 13 O 3.482790 4.253276 4.670576 5.299540 4.619744 14 H 3.911820 3.457957 2.276618 2.768207 3.384849 15 H 3.458339 3.911849 3.410299 3.381956 2.767595 16 H 3.867101 3.448417 2.150103 1.122785 2.175024 17 H 3.401576 2.909540 2.193905 1.119047 2.183002 18 H 3.448467 3.867593 3.246529 2.175060 1.122772 19 H 2.908173 3.399639 3.285719 2.183025 1.119052 20 H 3.354424 2.182884 1.113993 2.199669 3.490665 21 H 2.166258 1.095821 2.246762 3.417770 3.953753 22 H 1.095819 2.166249 3.432829 3.954199 3.417437 23 H 2.182903 3.354452 3.708942 3.490554 2.199719 6 7 8 9 10 6 C 0.000000 7 O 3.517163 0.000000 8 C 2.608154 2.412949 0.000000 9 C 1.675937 2.412770 1.538653 0.000000 10 C 3.558899 1.403173 1.517335 2.410379 0.000000 11 O 4.669487 2.225603 2.510570 3.621109 1.221349 12 C 2.598032 1.403134 2.410539 1.517245 2.280010 13 O 3.212267 2.225669 3.621252 2.510439 3.403468 14 H 3.411408 3.232986 1.111770 2.249540 2.195112 15 H 2.276747 3.233319 2.249510 1.111754 3.238362 16 H 3.245143 5.027718 2.662064 3.253253 4.094088 17 H 3.286598 5.578622 3.552197 4.020495 4.758935 18 H 2.150191 5.028894 3.256684 2.663205 4.687076 19 H 2.193844 5.577597 4.021224 3.552331 5.282073 20 H 3.708943 4.049539 2.288917 3.557895 2.877585 21 H 3.432893 3.650767 3.273385 3.835813 3.217126 22 H 2.246806 3.648911 3.835044 3.273887 4.032239 23 H 1.113996 4.047060 3.557948 2.288839 4.388930 11 12 13 14 15 11 O 0.000000 12 C 3.403401 0.000000 13 O 4.426153 1.221352 0.000000 14 H 2.916872 3.237978 4.416685 0.000000 15 H 4.417157 2.195213 2.916792 2.485519 0.000000 16 H 4.792536 4.684393 5.746894 2.419280 3.390757 17 H 5.370077 5.282497 6.248356 3.775041 4.469070 18 H 5.750113 4.094204 4.791221 3.396304 2.419649 19 H 6.247908 4.758197 5.368775 4.471668 3.775226 20 H 3.070770 4.390539 5.547599 2.572624 4.312885 21 H 3.477210 4.034807 4.858161 4.191866 4.901888 22 H 4.854626 3.217523 3.478585 4.901574 4.192741 23 H 5.545782 2.875635 3.068140 4.314030 2.573251 16 17 18 19 20 16 H 0.000000 17 H 1.802895 0.000000 18 H 2.278098 2.915768 0.000000 19 H 2.916774 2.306392 1.802909 0.000000 20 H 2.521832 2.541203 4.165331 4.192450 0.000000 21 H 4.312617 3.608884 4.951047 4.358365 2.479159 22 H 4.950613 4.360726 4.312360 3.607493 4.320088 23 H 4.163910 4.193641 2.521345 2.541916 4.822299 21 22 23 21 H 0.000000 22 H 2.595662 0.000000 23 H 4.320139 2.479196 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): 1.2933755 0.8918649 0.6671792 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 472.6916089847 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=899243. SCF Done: E(RAM1) = -0.138568136856 A.U. after 12 cycles Convg = 0.4735D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.74D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.09D-02 Max=2.33D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.61D-03 Max=3.26D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.48D-04 Max=4.83D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.25D-04 Max=1.32D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.68D-05 Max=2.83D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.69D-06 Max=4.93D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.65D-07 Max=7.79D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.11D-07 Max=6.82D-07 LinEq1: Iter= 9 NonCon= 3 RMS=1.38D-08 Max=9.39D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.60D-09 Max=8.15D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.20 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 -0.000150001 -0.000807131 -0.002466624 2 6 -0.000139866 0.000822390 -0.002454546 3 6 0.035972306 0.012281377 -0.029175758 4 6 0.005299199 0.000102438 -0.000400883 5 6 0.005302879 -0.000123816 -0.000413742 6 6 0.035910031 -0.012272929 -0.029217989 7 8 -0.003903958 -0.000013490 -0.012193124 8 6 -0.029492060 -0.007420310 0.032632182 9 6 -0.029493591 0.007441512 0.032695121 10 6 -0.008783284 -0.000081382 0.006673879 11 8 0.000883352 0.002846871 -0.003660908 12 6 -0.008757505 0.000069747 0.006683829 13 8 0.000902439 -0.002851595 -0.003662832 14 1 0.000385501 0.001919551 0.000827958 15 1 0.000383588 -0.001911708 0.000831340 16 1 -0.001709592 -0.000115754 0.000136725 17 1 0.002094613 -0.000454343 0.002305460 18 1 -0.001703733 0.000113964 0.000138918 19 1 0.002096755 0.000446915 0.002298724 20 1 0.001364662 0.000781140 -0.001107611 21 1 -0.003909159 -0.000803892 0.000318817 22 1 -0.003910564 0.000810685 0.000319348 23 1 0.001357987 -0.000780240 -0.001108285 ------------------------------------------------------------------- Cartesian Forces: Max 0.035972306 RMS 0.011527944 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 = 0.25888 NET REACTION COORDINATE UP TO THIS POINT = 3.36545 # 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 -0.920060 0.670935 1.439765 2 6 0 -0.920976 -0.673701 1.438707 3 6 0 -1.193750 -1.293016 0.107525 4 6 0 -2.475879 -0.760458 -0.530098 5 6 0 -2.475721 0.762720 -0.527850 6 6 0 -1.192551 1.292763 0.109667 7 8 0 2.060627 0.000094 0.175648 8 6 0 0.021505 -0.772080 -0.862819 9 6 0 0.021454 0.772099 -0.862424 10 6 0 1.357151 -1.139983 -0.239244 11 8 0 1.871535 -2.212063 0.039187 12 6 0 1.357222 1.140109 -0.239388 13 8 0 1.871454 2.212300 0.038910 14 1 0 -0.104149 -1.233392 -1.868320 15 1 0 -0.105206 1.233877 -1.867569 16 1 0 -2.514291 -1.137049 -1.586873 17 1 0 -3.382337 -1.154858 -0.006410 18 1 0 -2.515575 1.142505 -1.583415 19 1 0 -3.381287 1.155789 -0.001614 20 1 0 -1.184415 -2.407757 0.140624 21 1 0 -0.639708 -1.304179 2.289139 22 1 0 -0.637878 1.299675 2.291179 23 1 0 -1.181785 2.407440 0.144588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344637 0.000000 3 C 2.388905 1.493319 0.000000 4 C 2.889605 2.510268 1.527756 0.000000 5 C 2.509983 2.889271 2.504637 1.523180 0.000000 6 C 1.493346 2.388950 2.585780 2.504386 1.527711 7 O 3.306435 3.307457 3.502534 4.653644 4.653489 8 C 2.875888 2.488970 1.640057 2.519478 2.950247 9 C 2.489329 2.876407 2.584999 2.948872 2.519506 10 C 3.359194 2.867543 2.578907 3.862739 4.288879 11 O 4.250446 3.481857 3.200826 4.618577 5.298066 12 C 2.868047 3.360967 3.542302 4.288278 3.862264 13 O 3.482923 4.252776 4.656976 5.297204 4.617406 14 H 3.903281 3.452085 2.257156 2.763985 3.377230 15 H 3.452441 3.903306 3.386903 3.374358 2.763364 16 H 3.869227 3.450722 2.153866 1.122529 2.175348 17 H 3.389357 2.894507 2.195901 1.118689 2.184252 18 H 3.450748 3.869699 3.246269 2.175390 1.122516 19 H 2.893146 3.387431 3.285403 2.184276 1.118694 20 H 3.352014 2.182056 1.115272 2.198032 3.488017 21 H 2.168204 1.095376 2.250894 3.408116 3.946954 22 H 1.095375 2.168194 3.435023 3.947404 3.407772 23 H 2.182071 3.352044 3.700661 3.487902 2.198078 6 7 8 9 10 6 C 0.000000 7 O 3.501216 0.000000 8 C 2.585196 2.415095 0.000000 9 C 1.640079 2.414915 1.544179 0.000000 10 C 3.541323 1.402423 1.519258 2.414228 0.000000 11 O 4.655899 2.224413 2.511926 3.625041 1.221257 12 C 2.578077 1.402379 2.414388 1.519171 2.280092 13 O 3.199794 2.224486 3.625183 2.511789 3.402893 14 H 3.387995 3.222662 1.113387 2.247131 2.190436 15 H 2.257265 3.223009 2.247096 1.113372 3.228798 16 H 3.244878 5.032837 2.662277 3.255714 4.099289 17 H 3.286257 5.567127 3.530736 4.003962 4.745226 18 H 2.153949 5.033987 3.259091 2.663371 4.691967 19 H 2.195840 5.566101 4.004666 3.530844 5.270657 20 H 3.700659 4.040949 2.266403 3.545661 2.865503 21 H 3.435090 3.668757 3.264226 3.831503 3.226007 22 H 2.250934 3.666921 3.830751 3.264700 4.041672 23 H 1.115276 4.038504 3.545720 2.266318 4.379239 11 12 13 14 15 11 O 0.000000 12 C 3.402819 0.000000 13 O 4.424362 1.221261 0.000000 14 H 2.915425 3.228394 4.406055 0.000000 15 H 4.406554 2.190539 2.915331 2.467269 0.000000 16 H 4.799499 4.689325 5.752918 2.428431 3.391721 17 H 5.359377 5.271106 6.240362 3.770861 4.462012 18 H 5.756101 4.099386 4.798169 3.397210 2.428780 19 H 6.239890 4.744497 5.358092 4.464573 3.771020 20 H 3.063889 4.380831 5.540181 2.565535 4.296398 21 H 3.491830 4.044220 4.871867 4.192410 4.899555 22 H 4.868359 3.226399 3.493186 4.899258 4.193239 23 H 5.538383 2.863586 3.061294 4.297529 2.566135 16 17 18 19 20 16 H 0.000000 17 H 1.803243 0.000000 18 H 2.279557 2.918235 0.000000 19 H 2.919218 2.310652 1.803255 0.000000 20 H 2.523394 2.534213 4.165172 4.188716 0.000000 21 H 4.308766 3.579644 4.949931 4.337655 2.476026 22 H 4.949529 4.340011 4.308471 3.578253 4.320722 23 H 4.163764 4.189892 2.522905 2.534919 4.815200 21 22 23 21 H 0.000000 22 H 2.603856 0.000000 23 H 4.320771 2.476051 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): 1.2971588 0.8953351 0.6687743 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 473.1842858237 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=899243. SCF Done: E(RAM1) = -0.145461931438 A.U. after 12 cycles Convg = 0.4981D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.95D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.08D-02 Max=2.22D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.43D-03 Max=3.11D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.18D-04 Max=4.62D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.22D-04 Max=1.29D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.66D-05 Max=3.18D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.54D-06 Max=5.80D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.47D-07 Max=6.06D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.05D-07 Max=6.98D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.28D-08 Max=8.77D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.41D-09 Max=6.91D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 84.45 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 -0.000731979 -0.000531504 -0.002739075 2 6 -0.000721702 0.000548266 -0.002728979 3 6 0.029930090 0.009685191 -0.023897757 4 6 0.005552387 0.000079826 -0.000237048 5 6 0.005555729 -0.000104288 -0.000250550 6 6 0.029873628 -0.009677738 -0.023930953 7 8 -0.003756562 -0.000013827 -0.012168691 8 6 -0.023358272 -0.005334292 0.027507184 9 6 -0.023361866 0.005359051 0.027561594 10 6 -0.008546342 -0.000117988 0.006809599 11 8 0.000768090 0.002728746 -0.003762083 12 6 -0.008520993 0.000107061 0.006819774 13 8 0.000789180 -0.002733794 -0.003763837 14 1 0.000242789 0.001724839 0.000806118 15 1 0.000241094 -0.001717108 0.000809362 16 1 -0.001617416 -0.000160871 0.000198633 17 1 0.002060700 -0.000369289 0.002243063 18 1 -0.001611788 0.000158374 0.000200559 19 1 0.002062548 0.000361830 0.002236237 20 1 0.001318958 0.000628595 -0.001060067 21 1 -0.003739575 -0.000721208 0.000203525 22 1 -0.003740972 0.000727898 0.000203928 23 1 0.001312273 -0.000627768 -0.001060535 ------------------------------------------------------------------- Cartesian Forces: Max 0.029930090 RMS 0.009612086 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 = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 3.62428 # 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 -0.920661 0.670693 1.438273 2 6 0 -0.921572 -0.673450 1.437220 3 6 0 -1.179807 -1.288706 0.096497 4 6 0 -2.472919 -0.760422 -0.530146 5 6 0 -2.472759 0.762670 -0.527905 6 6 0 -1.178635 1.288457 0.098624 7 8 0 2.059221 0.000088 0.170891 8 6 0 0.011013 -0.774314 -0.849901 9 6 0 0.010959 0.774347 -0.849480 10 6 0 1.352801 -1.140063 -0.235666 11 8 0 1.871820 -2.211037 0.037695 12 6 0 1.352885 1.140183 -0.235804 13 8 0 1.871749 2.211272 0.037417 14 1 0 -0.102937 -1.223550 -1.863934 15 1 0 -0.104004 1.224082 -1.863162 16 1 0 -2.523988 -1.138249 -1.585575 17 1 0 -3.370028 -1.156859 0.007377 18 1 0 -2.525239 1.143686 -1.582105 19 1 0 -3.368967 1.157744 0.012129 20 1 0 -1.176451 -2.404519 0.134285 21 1 0 -0.662266 -1.308622 2.290575 22 1 0 -0.660445 1.304158 2.292618 23 1 0 -1.173864 2.404207 0.138247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344144 0.000000 3 C 2.388883 1.497586 0.000000 4 C 2.886566 2.506944 1.530981 0.000000 5 C 2.506656 2.886233 2.503947 1.523094 0.000000 6 C 1.497613 2.388933 2.577165 2.503682 1.530930 7 O 3.306912 3.307925 3.486808 4.648669 4.648516 8 C 2.862132 2.472005 1.605715 2.504467 2.938559 9 C 2.472342 2.862643 2.563003 2.937199 2.504477 10 C 3.354033 2.861650 2.558618 3.855771 4.282605 11 O 4.250169 3.482223 3.188507 4.615570 5.295112 12 C 2.862161 3.355805 3.524834 4.282022 3.855307 13 O 3.483293 4.252494 4.643848 5.294263 4.614411 14 H 3.893764 3.445343 2.237674 2.758676 3.368398 15 H 3.445670 3.893785 3.363290 3.365553 2.758045 16 H 3.871251 3.452689 2.158432 1.122182 2.175956 17 H 3.374434 2.876295 2.195995 1.118436 2.185455 18 H 3.452691 3.871699 3.247218 2.176002 1.122169 19 H 2.874945 3.372521 3.284001 2.185480 1.118441 20 H 3.350036 2.181560 1.116458 2.196668 3.485685 21 H 2.170455 1.094942 2.254379 3.396388 3.938524 22 H 1.094941 2.170444 3.437387 3.938978 3.396034 23 H 2.181571 3.350068 3.693154 3.485566 2.196709 6 7 8 9 10 6 C 0.000000 7 O 3.485518 0.000000 8 C 2.563199 2.415962 0.000000 9 C 1.605723 2.415784 1.548661 0.000000 10 C 3.523866 1.401522 1.520346 2.417079 0.000000 11 O 4.642785 2.223047 2.512887 3.628002 1.221103 12 C 2.557816 1.401474 2.417237 1.520263 2.280246 13 O 3.187503 2.223127 3.628139 2.512743 3.402253 14 H 3.364363 3.211344 1.114926 2.243586 2.185726 15 H 2.237762 3.211710 2.243550 1.114912 3.218727 16 H 3.245828 5.038531 2.664563 3.259726 4.105088 17 H 3.284829 5.553559 3.508946 3.986833 4.729108 18 H 2.158506 5.039652 3.263039 2.665605 4.697616 19 H 2.195933 5.552532 3.987507 3.509027 5.257035 20 H 3.693149 4.031508 2.244162 3.533119 2.851811 21 H 3.437457 3.689482 3.255976 3.827785 3.235861 22 H 2.254414 3.687670 3.827052 3.256419 4.052110 23 H 1.116463 4.029106 3.533181 2.244071 4.368718 11 12 13 14 15 11 O 0.000000 12 C 3.402172 0.000000 13 O 4.422309 1.221106 0.000000 14 H 2.913930 3.218300 4.394601 0.000000 15 H 4.395132 2.185831 2.913819 2.447632 0.000000 16 H 4.807184 4.695027 5.759852 2.438494 3.393226 17 H 5.346885 5.257513 6.230684 3.765652 4.453617 18 H 5.762989 4.105165 4.805839 3.398644 2.438818 19 H 6.230184 4.728390 5.345621 4.456134 3.765781 20 H 3.055933 4.370289 5.532308 2.557343 4.278631 21 H 3.508762 4.054636 4.887494 4.192855 4.896915 22 H 4.884019 3.236248 3.510098 4.896636 4.193632 23 H 5.530532 2.849935 3.053383 4.279747 2.557915 16 17 18 19 20 16 H 0.000000 17 H 1.803781 0.000000 18 H 2.281938 2.921067 0.000000 19 H 2.922025 2.314608 1.803790 0.000000 20 H 2.525315 2.526765 4.165931 4.184706 0.000000 21 H 4.303438 3.545138 4.947943 4.312831 2.472846 22 H 4.947578 4.315179 4.303102 3.543750 4.321916 23 H 4.164540 4.185864 2.524824 2.527461 4.808729 21 22 23 21 H 0.000000 22 H 2.612781 0.000000 23 H 4.321961 2.472857 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): 1.3010617 0.8990067 0.6704501 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 473.7089811457 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=899243. SCF Done: E(RAM1) = -0.151008933747 A.U. after 12 cycles Convg = 0.4819D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.05D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.08D-02 Max=2.10D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.26D-03 Max=2.94D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.91D-04 Max=4.41D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.20D-04 Max=1.30D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.07D-05 Max=3.29D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.53D-06 Max=5.54D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.16D-07 Max=5.52D-06 LinEq1: Iter= 8 NonCon= 9 RMS=9.99D-08 Max=7.01D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.21D-08 Max=8.34D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.31D-09 Max=5.86D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 83.81 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 -0.001488093 -0.000264948 -0.002696145 2 6 -0.001477523 0.000282703 -0.002688967 3 6 0.021979198 0.006271767 -0.017186525 4 6 0.005464689 0.000020491 0.000055812 5 6 0.005467262 -0.000048096 0.000041578 6 6 0.021929778 -0.006264623 -0.017206878 7 8 -0.003292073 -0.000013845 -0.011655683 8 6 -0.015614671 -0.002938451 0.020577917 9 6 -0.015619496 0.002966198 0.020620136 10 6 -0.007745135 -0.000180107 0.006607247 11 8 0.000657615 0.002417549 -0.003703365 12 6 -0.007721257 0.000170438 0.006617457 13 8 0.000680967 -0.002423078 -0.003704874 14 1 0.000167537 0.001437298 0.000678274 15 1 0.000166074 -0.001429879 0.000681192 16 1 -0.001440898 -0.000199261 0.000266644 17 1 0.001900795 -0.000235420 0.002056576 18 1 -0.001435711 0.000195903 0.000268031 19 1 0.001902055 0.000228311 0.002049722 20 1 0.001189285 0.000410716 -0.000938452 21 1 -0.003425833 -0.000576582 0.000099289 22 1 -0.003427290 0.000582862 0.000099569 23 1 0.001182723 -0.000409946 -0.000938557 ------------------------------------------------------------------- Cartesian Forces: Max 0.021979198 RMS 0.007137232 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 = 0.25870 NET REACTION COORDINATE UP TO THIS POINT = 3.88298 # 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 -0.922199 0.670533 1.436328 2 6 0 -0.923101 -0.673277 1.435279 3 6 0 -1.166555 -1.285387 0.086299 4 6 0 -2.468964 -0.760429 -0.529917 5 6 0 -2.468803 0.762655 -0.527687 6 6 0 -1.165418 1.285144 0.088416 7 8 0 2.057653 0.000081 0.164641 8 6 0 0.002333 -0.775686 -0.837396 9 6 0 0.002276 0.775741 -0.836949 10 6 0 1.347537 -1.140229 -0.230941 11 8 0 1.872176 -2.209851 0.035682 12 6 0 1.347638 1.140343 -0.231072 13 8 0 1.872119 2.210082 0.035404 14 1 0 -0.101511 -1.212739 -1.859352 15 1 0 -0.102590 1.213335 -1.858554 16 1 0 -2.535636 -1.140264 -1.583241 17 1 0 -3.355000 -1.158274 0.024554 18 1 0 -2.536843 1.145667 -1.579760 19 1 0 -3.353930 1.159097 0.029245 20 1 0 -1.166833 -2.402110 0.126839 21 1 0 -0.690470 -1.313440 2.292098 22 1 0 -0.688662 1.309027 2.294145 23 1 0 -1.164303 2.401805 0.130802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343811 0.000000 3 C 2.389123 1.501231 0.000000 4 C 2.882057 2.501855 1.533484 0.000000 5 C 2.501565 2.881724 2.503459 1.523086 0.000000 6 C 1.501255 2.389177 2.570532 2.503185 1.533425 7 O 3.308505 3.309505 3.471898 4.642310 4.642159 8 C 2.848883 2.456007 1.574582 2.490399 2.927274 9 C 2.456321 2.849385 2.542991 2.925938 2.490391 10 C 3.348186 2.854843 2.538182 3.846987 4.274749 11 O 4.250524 3.483318 3.176647 4.611532 5.291246 12 C 2.855364 3.349955 3.507999 4.274189 3.846538 13 O 3.484395 4.252842 4.631893 5.290418 4.610393 14 H 3.883523 3.438113 2.219269 2.752602 3.358510 15 H 3.438407 3.883539 3.340372 3.355703 2.751960 16 H 3.872978 3.453955 2.163979 1.121700 2.177099 17 H 3.355021 2.852980 2.193003 1.118382 2.186387 18 H 3.453928 3.873394 3.250149 2.177150 1.121688 19 H 2.851648 3.353126 3.280757 2.186414 1.118387 20 H 3.348992 2.181808 1.117459 2.195903 3.484146 21 H 2.173060 1.094561 2.256765 3.381217 3.927318 22 H 1.094561 2.173049 3.440051 3.927779 3.380852 23 H 2.181814 3.349025 3.687461 3.484022 2.195937 6 7 8 9 10 6 C 0.000000 7 O 3.470645 0.000000 8 C 2.543185 2.414587 0.000000 9 C 1.574579 2.414416 1.551428 0.000000 10 C 3.507045 1.400377 1.519951 2.418246 0.000000 11 O 4.630847 2.221448 2.513047 3.629294 1.220830 12 C 2.537418 1.400324 2.418396 1.519875 2.280572 13 O 3.175681 2.221538 3.629421 2.512896 3.401575 14 H 3.341424 3.198354 1.116330 2.238333 2.180990 15 H 2.219336 3.198743 2.238298 1.116316 3.207999 16 H 3.248774 5.045173 2.670297 3.266347 4.111902 17 H 3.281560 5.536986 3.487265 3.969119 4.709507 18 H 2.164041 5.046256 3.269575 2.671280 4.704576 19 H 2.192937 5.535962 3.969756 3.487316 5.240075 20 H 3.687454 4.021101 2.223050 3.520574 2.835913 21 H 3.440120 3.715318 3.250060 3.825638 3.247953 22 H 2.256791 3.713539 3.824926 3.250467 4.064606 23 H 1.117466 4.018759 3.520639 2.222956 4.357316 11 12 13 14 15 11 O 0.000000 12 C 3.401484 0.000000 13 O 4.419933 1.220833 0.000000 14 H 2.912186 3.207541 4.381897 0.000000 15 H 4.382470 2.181098 2.912054 2.426075 0.000000 16 H 4.815988 4.702057 5.768286 2.450807 3.396312 17 H 5.331914 5.240590 6.218417 3.759955 4.443962 18 H 5.771361 4.111956 4.814632 3.401631 2.451100 19 H 6.217881 4.708806 5.330684 4.446419 3.760045 20 H 3.046448 4.358857 5.524120 2.548424 4.259794 21 H 3.530173 4.067102 4.906601 4.194228 4.894702 22 H 4.903167 3.248337 3.531488 4.894445 4.194943 23 H 5.522375 2.834093 3.043964 4.260888 2.548967 16 17 18 19 20 16 H 0.000000 17 H 1.804629 0.000000 18 H 2.285934 2.924269 0.000000 19 H 2.925197 2.317377 1.804636 0.000000 20 H 2.527894 2.519060 4.168469 4.180325 0.000000 21 H 4.295681 3.502220 4.944450 4.281117 2.469913 22 H 4.944133 4.283454 4.295300 3.500843 4.324165 23 H 4.167103 4.181460 2.527405 2.519743 4.803917 21 22 23 21 H 0.000000 22 H 2.622468 0.000000 23 H 4.324206 2.469909 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): 1.3050082 0.9029008 0.6721943 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 474.2627331994 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=899243. SCF Done: E(RAM1) = -0.154923215875 A.U. after 12 cycles Convg = 0.5273D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.07D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.08D-02 Max=1.98D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.21D-03 Max=2.90D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.65D-04 Max=4.25D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.24D-04 Max=1.54D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.21D-05 Max=3.90D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.41D-06 Max=5.15D-05 LinEq1: Iter= 7 NonCon= 48 RMS=7.88D-07 Max=5.18D-06 LinEq1: Iter= 8 NonCon= 9 RMS=9.61D-08 Max=6.88D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.16D-08 Max=8.17D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.24D-09 Max=5.62D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 83.30 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 -0.002475674 -0.000004154 -0.002189837 2 6 -0.002464557 0.000022082 -0.002186900 3 6 0.012825800 0.002415950 -0.009649266 4 6 0.004807277 -0.000089321 0.000525062 5 6 0.004808425 0.000058667 0.000510017 6 6 0.012785079 -0.002408414 -0.009654747 7 8 -0.002248700 -0.000013166 -0.010311126 8 6 -0.007190595 -0.000658485 0.012262011 9 6 -0.007195393 0.000688313 0.012289884 10 6 -0.006063572 -0.000263570 0.005813588 11 8 0.000583070 0.001786670 -0.003362270 12 6 -0.006042831 0.000256087 0.005823496 13 8 0.000609109 -0.001793008 -0.003363342 14 1 0.000173320 0.001022296 0.000448934 15 1 0.000172179 -0.001015562 0.000451273 16 1 -0.001139630 -0.000214878 0.000334838 17 1 0.001548933 -0.000043888 0.001670866 18 1 -0.001135184 0.000210528 0.000335245 19 1 0.001549129 0.000037751 0.001664150 20 1 0.000940531 0.000149406 -0.000713253 21 1 -0.002889673 -0.000334281 0.000007043 22 1 -0.002891318 0.000339645 0.000007215 23 1 0.000934276 -0.000148670 -0.000712880 ------------------------------------------------------------------- Cartesian Forces: Max 0.012825800 RMS 0.004370629 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 = 0.25815 NET REACTION COORDINATE UP TO THIS POINT = 4.14113 # 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 -0.926400 0.670514 1.433950 2 6 0 -0.927287 -0.673234 1.432901 3 6 0 -1.155214 -1.284376 0.078115 4 6 0 -2.463517 -0.760588 -0.528769 5 6 0 -2.463356 0.762773 -0.526561 6 6 0 -1.154124 1.284143 0.080232 7 8 0 2.056471 0.000069 0.155761 8 6 0 -0.002548 -0.775713 -0.826703 9 6 0 -0.002611 0.775808 -0.826227 10 6 0 1.341415 -1.140598 -0.224463 11 8 0 1.872787 -2.208680 0.032756 12 6 0 1.341540 1.140704 -0.224581 13 8 0 1.872758 2.208904 0.032477 14 1 0 -0.098356 -1.201590 -1.855370 15 1 0 -0.099450 1.202280 -1.854537 16 1 0 -2.549838 -1.143713 -1.578760 17 1 0 -3.336946 -1.157681 0.046484 18 1 0 -2.550985 1.149041 -1.575279 19 1 0 -3.335878 1.158416 0.051072 20 1 0 -1.155180 -2.401764 0.118437 21 1 0 -0.728403 -1.317880 2.294568 22 1 0 -0.726620 1.313535 2.296622 23 1 0 -1.152744 2.401469 0.122410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343749 0.000000 3 C 2.390029 1.503626 0.000000 4 C 2.874551 2.493147 1.534378 0.000000 5 C 2.492859 2.874216 2.503535 1.523362 0.000000 6 C 1.503646 2.390083 2.568521 2.503261 1.534312 7 O 3.313726 3.314699 3.459877 4.634378 4.634233 8 C 2.838243 2.443656 1.551152 2.478984 2.917636 9 C 2.443946 2.838734 2.527981 2.916342 2.478959 10 C 3.342670 2.848208 2.519005 3.835950 4.265016 11 O 4.253064 3.486892 3.166258 4.606063 5.286257 12 C 2.848746 3.344427 3.493769 4.264493 3.835526 13 O 3.487988 4.255369 4.623171 5.285467 4.604965 14 H 3.874281 3.432056 2.205032 2.747424 3.349280 15 H 3.432312 3.874289 3.321633 3.346539 2.746769 16 H 3.873421 3.453133 2.170252 1.121035 2.179287 17 H 3.328376 2.821932 2.185636 1.118694 2.186248 18 H 3.453075 3.873788 3.256287 2.179339 1.121023 19 H 2.820635 3.326516 3.274639 2.186277 1.118699 20 H 3.349896 2.183476 1.118115 2.196378 3.484485 21 H 2.175678 1.094345 2.257422 3.360420 3.911258 22 H 1.094346 2.175669 3.443053 3.911730 3.360053 23 H 2.183478 3.349929 3.686113 3.484360 2.196405 6 7 8 9 10 6 C 0.000000 7 O 3.458681 0.000000 8 C 2.528175 2.409695 0.000000 9 C 1.551147 2.409541 1.551521 0.000000 10 C 3.492839 1.398926 1.517257 2.416844 0.000000 11 O 4.622149 2.219784 2.511762 3.627966 1.220376 12 C 2.518298 1.398869 2.416976 1.517191 2.281301 13 O 3.165356 2.219889 3.628071 2.511602 3.401104 14 H 3.322660 3.183066 1.117455 2.231234 2.176354 15 H 2.205079 3.183489 2.231208 1.117442 3.197235 16 H 3.254959 5.053204 2.681361 3.277077 4.120191 17 H 3.275416 5.517360 3.467934 3.951935 4.686231 18 H 2.170297 5.054234 3.280179 2.682274 4.713590 19 H 2.185568 5.516353 3.952522 3.467955 5.219047 20 H 3.686105 4.010597 2.205876 3.509668 2.817997 21 H 3.443115 3.750600 3.250098 3.827488 3.265133 22 H 2.257434 3.748877 3.826800 3.250466 4.081104 23 H 1.118123 4.008354 3.509737 2.205787 4.345962 11 12 13 14 15 11 O 0.000000 12 C 3.401002 0.000000 13 O 4.417585 1.220379 0.000000 14 H 2.909408 3.196735 4.368149 0.000000 15 H 4.368781 2.176465 2.909247 2.403871 0.000000 16 H 4.826049 4.711176 5.778882 2.467716 3.403548 17 H 5.314707 5.219605 6.202830 3.755987 4.434487 18 H 5.781854 4.120219 4.824696 3.408710 2.467963 19 H 6.202247 4.685567 5.313545 4.436856 3.756026 20 H 3.035327 4.347453 5.516707 2.540316 4.242207 21 H 3.560268 4.083553 4.931663 4.199103 4.895085 22 H 4.928287 3.265520 3.561574 4.894855 4.199743 23 H 5.515012 2.816272 3.032958 4.243275 2.540827 16 17 18 19 20 16 H 0.000000 17 H 1.805866 0.000000 18 H 2.292757 2.927254 0.000000 19 H 2.928141 2.316102 1.805869 0.000000 20 H 2.531449 2.512572 4.174345 4.175507 0.000000 21 H 4.283763 3.447324 4.937937 4.238425 2.468297 22 H 4.937690 4.240735 4.283339 3.445981 4.328002 23 H 4.173029 4.176608 2.530969 2.513233 4.803235 21 22 23 21 H 0.000000 22 H 2.631416 0.000000 23 H 4.328036 2.468275 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): 1.3084934 0.9066971 0.6737701 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 474.7865108942 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=899243. SCF Done: E(RAM1) = -0.157199615782 A.U. after 12 cycles Convg = 0.6037D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.06D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.08D-02 Max=1.82D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.21D-03 Max=2.89D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.40D-04 Max=4.18D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.32D-04 Max=1.75D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.19D-05 Max=4.10D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.21D-06 Max=5.33D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.63D-07 Max=5.26D-06 LinEq1: Iter= 8 NonCon= 9 RMS=9.33D-08 Max=6.52D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.12D-08 Max=8.48D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.20D-09 Max=6.14D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.90 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 -0.003581527 0.000209581 -0.001075569 2 6 -0.003569473 -0.000192992 -0.001077816 3 6 0.004885139 -0.000561719 -0.003245801 4 6 0.003228392 -0.000214866 0.001079823 5 6 0.003227624 0.000182269 0.001063958 6 6 0.004855148 0.000569293 -0.003240711 7 8 -0.000301965 -0.000010832 -0.007616338 8 6 -0.000841477 0.000487073 0.004504551 9 6 -0.000844866 -0.000457022 0.004521077 10 6 -0.003161773 -0.000320879 0.003975203 11 8 0.000598190 0.000728926 -0.002535408 12 6 -0.003146585 0.000317156 0.003984604 13 8 0.000627541 -0.000736518 -0.002535551 14 1 0.000227961 0.000485294 0.000187253 15 1 0.000227388 -0.000479822 0.000188845 16 1 -0.000681504 -0.000164936 0.000370450 17 1 0.000956921 0.000149145 0.001011690 18 1 -0.000678152 0.000159766 0.000369194 19 1 0.000955462 -0.000153349 0.001005679 20 1 0.000558495 -0.000056759 -0.000375948 21 1 -0.002045892 0.000014972 -0.000091992 22 1 -0.002047956 -0.000011231 -0.000091934 23 1 0.000552908 0.000057449 -0.000375259 ------------------------------------------------------------------- Cartesian Forces: Max 0.007616338 RMS 0.002094041 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 = 0.25598 NET REACTION COORDINATE UP TO THIS POINT = 4.39711 # 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 -0.937285 0.670651 1.432333 2 6 0 -0.938136 -0.673330 1.431275 3 6 0 -1.147761 -1.286726 0.073824 4 6 0 -2.457704 -0.761037 -0.525526 5 6 0 -2.457549 0.763136 -0.523363 6 6 0 -1.146740 1.286511 0.075956 7 8 0 2.058579 0.000051 0.144178 8 6 0 -0.002039 -0.774912 -0.820454 9 6 0 -0.002107 0.775084 -0.819941 10 6 0 1.337423 -1.141213 -0.217799 11 8 0 1.874232 -2.208535 0.028930 12 6 0 1.337580 1.141315 -0.217891 13 8 0 1.874267 2.208743 0.028653 14 1 0 -0.091718 -1.194317 -1.853005 15 1 0 -0.092816 1.195155 -1.852118 16 1 0 -2.563511 -1.147930 -1.571529 17 1 0 -3.320828 -1.153745 0.068980 18 1 0 -2.564573 1.153092 -1.568093 19 1 0 -3.319799 1.154367 0.073387 20 1 0 -1.143829 -2.404376 0.111906 21 1 0 -0.775732 -1.319236 2.299522 22 1 0 -0.774015 1.314972 2.301596 23 1 0 -1.141555 2.404098 0.115898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343982 0.000000 3 C 2.391897 1.504284 0.000000 4 C 2.862624 2.479082 1.533466 0.000000 5 C 2.478811 2.862283 2.504817 1.524175 0.000000 6 C 1.504298 2.391941 2.573238 2.504568 1.533403 7 O 3.329302 3.330220 3.455628 4.628668 4.628534 8 C 2.835382 2.440673 1.540898 2.473351 2.912625 9 C 2.440943 2.835847 2.522380 2.911410 2.473317 10 C 3.343663 2.848952 2.506463 3.826515 4.256962 11 O 4.261911 3.497548 3.159777 4.600906 5.282062 12 C 2.849522 3.345380 3.486746 4.256496 3.826138 13 O 3.498696 4.264189 4.620931 5.281353 4.599906 14 H 3.871245 3.431377 2.199190 2.747329 3.346150 15 H 3.431596 3.871237 3.313895 3.343536 2.746669 16 H 3.869759 3.447306 2.175040 1.120269 2.182213 17 H 3.296730 2.786372 2.177137 1.119214 2.184160 18 H 3.447226 3.870055 3.264347 2.182260 1.120259 19 H 2.785155 3.294944 3.267519 2.184188 1.119218 20 H 3.352906 2.186222 1.118306 2.198442 3.487486 21 H 2.176641 1.094268 2.256810 3.334892 3.890175 22 H 1.094269 2.176635 3.445502 3.890660 3.334547 23 H 2.186222 3.352933 3.691069 3.487371 2.198466 6 7 8 9 10 6 C 0.000000 7 O 3.454519 0.000000 8 C 2.522569 2.403587 0.000000 9 C 1.540901 2.403462 1.549996 0.000000 10 C 3.485857 1.397704 1.513779 2.414355 0.000000 11 O 4.619938 2.219261 2.509406 3.625357 1.219925 12 C 2.505847 1.397647 2.414454 1.513720 2.282528 13 O 3.158993 2.219378 3.625425 2.509237 3.401639 14 H 3.314886 3.168444 1.118080 2.225711 2.172364 15 H 2.199221 3.168907 2.225699 1.118068 3.189858 16 H 3.263120 5.062137 2.695255 3.289933 4.129155 17 H 3.268265 5.502265 3.456728 3.940111 4.667087 18 H 2.175074 5.063093 3.292832 2.696081 4.723632 19 H 2.177075 5.501310 3.940635 3.456729 5.200403 20 H 3.691063 4.004714 2.197302 3.504402 2.803730 21 H 3.445549 3.797282 3.260236 3.836108 3.291507 22 H 2.256813 3.795663 3.835461 3.260570 4.103457 23 H 1.118313 4.002637 3.504477 2.197232 4.338884 11 12 13 14 15 11 O 0.000000 12 C 3.401531 0.000000 13 O 4.417279 1.219926 0.000000 14 H 2.904355 3.189306 4.357357 0.000000 15 H 4.358065 2.172471 2.904148 2.389473 0.000000 16 H 4.835278 4.721387 5.789794 2.488200 3.416594 17 H 5.301210 5.200996 6.188454 3.758034 4.430351 18 H 5.792582 4.129162 4.833974 3.421478 2.488378 19 H 6.187814 4.666496 5.300192 4.432585 3.758012 20 H 3.025546 4.340286 5.513321 2.536150 4.233042 21 H 3.601215 4.105821 4.962457 4.210339 4.901495 22 H 4.959166 3.291929 3.602568 4.901302 4.210906 23 H 5.511708 2.802168 3.023403 4.234068 2.536629 16 17 18 19 20 16 H 0.000000 17 H 1.806884 0.000000 18 H 2.301025 2.928041 0.000000 19 H 2.928872 2.308116 1.806883 0.000000 20 H 2.535371 2.511024 4.182880 4.171448 0.000000 21 H 4.267380 3.388247 4.926540 4.188874 2.469552 22 H 4.926386 4.191109 4.266942 3.386993 4.331865 23 H 4.181659 4.172491 2.534920 2.511649 4.808477 21 22 23 21 H 0.000000 22 H 2.634210 0.000000 23 H 4.331889 2.469525 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): 1.3100305 0.9085586 0.6741262 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 475.0382519780 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=899243. SCF Done: E(RAM1) = -0.158315240060 A.U. after 12 cycles Convg = 0.5886D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.04D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.07D-02 Max=1.83D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.20D-03 Max=2.89D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.21D-04 Max=4.23D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.34D-04 Max=1.87D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.07D-05 Max=3.88D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.96D-06 Max=5.44D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.41D-07 Max=5.04D-06 LinEq1: Iter= 8 NonCon= 9 RMS=9.15D-08 Max=5.99D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.10D-08 Max=8.72D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.18D-09 Max=6.13D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.69 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 -0.003875290 0.000241692 0.000158992 2 6 -0.003862310 -0.000228754 0.000154589 3 6 0.001329663 -0.000838249 -0.000482481 4 6 0.001123557 -0.000192635 0.001026083 5 6 0.001122103 0.000162539 0.001009948 6 6 0.001308914 0.000843121 -0.000478383 7 8 0.001718782 -0.000006235 -0.004247794 8 6 0.000644090 0.000194998 0.001066293 9 6 0.000643136 -0.000169358 0.001078697 10 6 -0.000148413 -0.000195356 0.001327847 11 8 0.000697488 -0.000171634 -0.001380411 12 6 -0.000139617 0.000196686 0.001337727 13 8 0.000729938 0.000163497 -0.001378600 14 1 0.000163322 0.000095085 0.000061891 15 1 0.000163538 -0.000091151 0.000063094 16 1 -0.000241265 -0.000044015 0.000262932 17 1 0.000355374 0.000128624 0.000346662 18 1 -0.000239011 0.000039225 0.000259927 19 1 0.000352678 -0.000130540 0.000342361 20 1 0.000208287 -0.000060690 -0.000090058 21 1 -0.001128144 0.000221266 -0.000174638 22 1 -0.001130689 -0.000219399 -0.000174924 23 1 0.000203870 0.000061284 -0.000089753 ------------------------------------------------------------------- Cartesian Forces: Max 0.004247794 RMS 0.001053149 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 = 0.25235 NET REACTION COORDINATE UP TO THIS POINT = 4.64946 # 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 -0.954644 0.670756 1.433733 2 6 0 -0.955429 -0.673384 1.432662 3 6 0 -1.144402 -1.288896 0.073265 4 6 0 -2.455021 -0.761515 -0.522222 5 6 0 -2.454876 0.763485 -0.520141 6 6 0 -1.143471 1.288697 0.075405 7 8 0 2.066552 0.000035 0.132309 8 6 0 0.000568 -0.774477 -0.816075 9 6 0 0.000500 0.774758 -0.815509 10 6 0 1.339563 -1.141579 -0.215710 11 8 0 1.877203 -2.209614 0.025282 12 6 0 1.339751 1.141695 -0.215752 13 8 0 1.877360 2.209797 0.025017 14 1 0 -0.086395 -1.191961 -1.850050 15 1 0 -0.087461 1.192989 -1.849087 16 1 0 -2.570858 -1.149971 -1.565961 17 1 0 -3.313393 -1.151057 0.081543 18 1 0 -2.571808 1.154875 -1.562651 19 1 0 -3.312451 1.151573 0.085699 20 1 0 -1.137141 -2.406556 0.109994 21 1 0 -0.820810 -1.318341 2.306019 22 1 0 -0.819224 1.314156 2.308117 23 1 0 -1.135091 2.406292 0.113991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344141 0.000000 3 C 2.393139 1.504169 0.000000 4 C 2.851016 2.465383 1.533120 0.000000 5 C 2.465140 2.850679 2.506340 1.525002 0.000000 6 C 1.504181 2.393171 2.577594 2.506131 1.533070 7 O 3.357260 3.358092 3.460499 4.631737 4.631615 8 C 2.839501 2.445602 1.538346 2.473142 2.912407 9 C 2.445855 2.839927 2.521782 2.911312 2.473104 10 C 3.356874 2.864145 2.505053 3.825868 4.256726 11 O 4.277806 3.516323 3.159133 4.600535 5.282397 12 C 2.864757 3.358516 3.487452 4.256340 3.825558 13 O 3.517581 4.280057 4.623227 5.281827 4.599706 14 H 3.873861 3.435162 2.197252 2.749327 3.346959 15 H 3.435352 3.873834 3.312448 3.344548 2.748678 16 H 3.863335 3.439256 2.177415 1.119690 2.183691 17 H 3.272785 2.759291 2.173383 1.119410 2.182785 18 H 3.439172 3.863561 3.268902 2.183731 1.119681 19 H 2.758194 3.271135 3.264426 2.182810 1.119414 20 H 3.354913 2.187774 1.118287 2.200606 3.490367 21 H 2.176076 1.094005 2.256274 3.313556 3.871868 22 H 1.094006 2.176072 3.446184 3.872346 3.313252 23 H 2.187776 3.354933 3.695424 3.490270 2.200630 6 7 8 9 10 6 C 0.000000 7 O 3.459499 0.000000 8 C 2.521954 2.401581 0.000000 9 C 1.538354 2.401484 1.549235 0.000000 10 C 3.486610 1.397466 1.512650 2.413544 0.000000 11 O 4.622247 2.220328 2.507840 3.624282 1.219768 12 C 2.504551 1.397416 2.413611 1.512596 2.283273 13 O 3.158542 2.220440 3.624318 2.507674 3.402777 14 H 3.313375 3.160028 1.118463 2.223917 2.169553 15 H 2.197269 3.160512 2.223912 1.118453 3.186616 16 H 3.267815 5.070720 2.704728 3.298430 4.136984 17 H 3.265119 5.501945 3.453964 3.936414 4.662452 18 H 2.177448 5.071580 3.301044 2.705453 4.731466 19 H 2.173334 5.501080 3.936872 3.453956 5.195250 20 H 3.695420 4.006972 2.194462 3.503076 2.800056 21 H 3.446215 3.847075 3.273824 3.847019 3.325293 22 H 2.256277 3.845615 3.846430 3.274132 4.130460 23 H 1.118293 4.005113 3.503147 2.194412 4.338203 11 12 13 14 15 11 O 0.000000 12 C 3.402679 0.000000 13 O 4.419411 1.219768 0.000000 14 H 2.899690 3.186028 4.352490 0.000000 15 H 4.353260 2.169643 2.899429 2.384951 0.000000 16 H 4.841502 4.729446 5.797059 2.501005 3.425914 17 H 5.297736 5.195850 6.184049 3.761150 4.430410 18 H 5.799570 4.136981 4.840315 3.430381 2.501096 19 H 6.183344 4.661970 5.296949 4.432462 3.761074 20 H 3.021958 4.339492 5.514087 2.533985 4.230431 21 H 3.643543 4.132691 4.993080 4.222351 4.910142 22 H 4.989891 3.325783 3.645035 4.909991 4.222855 23 H 5.512565 2.798711 3.020164 4.231389 2.534426 16 17 18 19 20 16 H 0.000000 17 H 1.807105 0.000000 18 H 2.304849 2.927566 0.000000 19 H 2.928318 2.302634 1.807102 0.000000 20 H 2.538380 2.512601 4.188054 4.170473 0.000000 21 H 4.252440 3.345034 4.914204 4.151936 2.471195 22 H 4.914125 4.154009 4.252031 3.343914 4.333188 23 H 4.186965 4.171426 2.537978 2.513169 4.812850 21 22 23 21 H 0.000000 22 H 2.632499 0.000000 23 H 4.333204 2.471178 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): 1.3097920 0.9066488 0.6725797 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 474.8948421618 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=899243. SCF Done: E(RAM1) = -0.158905586577 A.U. after 12 cycles Convg = 0.4007D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.05D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.07D-02 Max=1.80D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.19D-03 Max=2.87D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.16D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.32D-04 Max=1.88D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.98D-05 Max=3.66D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.82D-06 Max=5.47D-05 LinEq1: Iter= 7 NonCon= 44 RMS=7.31D-07 Max=4.89D-06 LinEq1: Iter= 8 NonCon= 9 RMS=9.09D-08 Max=5.71D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.10D-08 Max=8.80D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.17D-09 Max=6.18D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.65 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 -0.002965813 0.000134688 0.000622712 2 6 -0.002953283 -0.000125967 0.000620447 3 6 0.000257596 -0.000172433 0.000234828 4 6 0.000153990 -0.000077627 0.000278177 5 6 0.000152813 0.000054391 0.000262749 6 6 0.000241870 0.000174330 0.000234674 7 8 0.002096287 -0.000002809 -0.002646912 8 6 0.000409982 0.000065750 0.000851060 9 6 0.000410693 -0.000047179 0.000860572 10 6 0.000745564 -0.000015372 0.000003462 11 8 0.000826216 -0.000217365 -0.000766613 12 6 0.000750782 0.000019236 0.000013676 13 8 0.000857449 0.000211157 -0.000762123 14 1 0.000043441 0.000023610 0.000058623 15 1 0.000044122 -0.000020885 0.000059686 16 1 -0.000053940 -0.000007341 0.000068628 17 1 0.000067737 0.000024794 0.000072228 18 1 -0.000052269 0.000003590 0.000065629 19 1 0.000065504 -0.000025664 0.000068972 20 1 0.000054471 -0.000006795 0.000004695 21 1 -0.000600944 0.000132694 -0.000104440 22 1 -0.000603438 -0.000132025 -0.000105238 23 1 0.000051167 0.000007223 0.000004506 ------------------------------------------------------------------- Cartesian Forces: Max 0.002965813 RMS 0.000728949 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 = 0.25348 NET REACTION COORDINATE UP TO THIS POINT = 4.90294 # 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 -0.972558 0.670789 1.437817 2 6 0 -0.973259 -0.673366 1.436741 3 6 0 -1.144323 -1.289389 0.075437 4 6 0 -2.454487 -0.761815 -0.522232 5 6 0 -2.454354 0.763645 -0.520258 6 6 0 -1.143492 1.289200 0.077568 7 8 0 2.077088 0.000023 0.119663 8 6 0 0.002485 -0.774168 -0.809678 9 6 0 0.002425 0.774562 -0.809055 10 6 0 1.344350 -1.141672 -0.216507 11 8 0 1.881901 -2.210352 0.021716 12 6 0 1.344568 1.141816 -0.216481 13 8 0 1.882210 2.210508 0.021482 14 1 0 -0.084962 -1.190276 -1.844632 15 1 0 -0.085965 1.191497 -1.843588 16 1 0 -2.571489 -1.150792 -1.565350 17 1 0 -3.312354 -1.150464 0.082950 18 1 0 -2.572310 1.155394 -1.562223 19 1 0 -3.311521 1.150904 0.086812 20 1 0 -1.135344 -2.407029 0.111593 21 1 0 -0.857551 -1.317971 2.312805 22 1 0 -0.856139 1.313863 2.314912 23 1 0 -1.133538 2.406774 0.115574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344156 0.000000 3 C 2.393300 1.503961 0.000000 4 C 2.844338 2.457527 1.533647 0.000000 5 C 2.457315 2.844027 2.507186 1.525461 0.000000 6 C 1.503970 2.393324 2.578591 2.507016 1.533611 7 O 3.389365 3.390098 3.470163 4.639784 4.639674 8 C 2.844265 2.451252 1.537547 2.473761 2.912849 9 C 2.451488 2.844654 2.521359 2.911896 2.473718 10 C 3.374888 2.885109 2.510089 3.830004 4.260593 11 O 4.295841 3.537874 3.163714 4.604172 5.285971 12 C 2.885765 3.376441 3.491498 4.260295 3.829765 13 O 3.539270 4.298068 4.627321 5.285572 4.603551 14 H 3.876320 3.438558 2.195162 2.747175 3.344517 15 H 3.438721 3.876283 3.310224 3.342351 2.746548 16 H 3.859242 3.434360 2.179035 1.119415 2.184264 17 H 3.259950 2.744402 2.172490 1.119477 2.182622 18 H 3.434281 3.859419 3.270786 2.184297 1.119407 19 H 2.743442 3.258488 3.263726 2.182643 1.119482 20 H 3.355344 2.188121 1.118260 2.201954 3.491732 21 H 2.175775 1.093796 2.255853 3.301053 3.861236 22 H 1.093798 2.175771 3.446045 3.861676 3.300790 23 H 2.188123 3.355360 3.696397 3.491655 2.201978 6 7 8 9 10 6 C 0.000000 7 O 3.469277 0.000000 8 C 2.521499 2.401462 0.000000 9 C 1.537556 2.401386 1.548730 0.000000 10 C 3.490699 1.397635 1.512453 2.413262 0.000000 11 O 4.626336 2.221137 2.507198 3.623855 1.219749 12 C 2.509707 1.397594 2.413310 1.512405 2.283488 13 O 3.163357 2.221230 3.623877 2.507055 3.403387 14 H 3.311063 3.154318 1.118893 2.222756 2.167045 15 H 2.195165 3.154800 2.222754 1.118886 3.183846 16 H 3.269850 5.076703 2.708917 3.302121 4.141649 17 H 3.264346 5.510994 3.453483 3.935626 4.666331 18 H 2.179068 5.077452 3.304407 2.709530 4.735789 19 H 2.172456 5.510237 3.936018 3.453469 5.198562 20 H 3.696395 4.014185 2.193087 3.502089 2.803152 21 H 3.446069 3.893467 3.284096 3.855420 3.358105 22 H 2.255857 3.892187 3.854890 3.284380 4.156909 23 H 1.118264 4.012554 3.502147 2.193050 4.340701 11 12 13 14 15 11 O 0.000000 12 C 3.403307 0.000000 13 O 4.420860 1.219749 0.000000 14 H 2.896957 3.183251 4.349423 0.000000 15 H 4.350222 2.167111 2.896650 2.381774 0.000000 16 H 4.845010 4.734026 5.801018 2.502474 3.426597 17 H 5.301640 5.199147 6.187359 3.759417 4.427857 18 H 5.803198 4.141635 4.843979 3.430572 2.502475 19 H 6.186591 4.665966 5.301120 4.429705 3.759296 20 H 3.024983 4.341877 5.516829 2.531918 4.227685 21 H 3.681036 4.158986 5.020619 4.230542 4.916135 22 H 5.017539 3.358670 3.682710 4.916018 4.230989 23 H 5.515391 2.802033 3.023592 4.228556 2.532316 16 17 18 19 20 16 H 0.000000 17 H 1.807146 0.000000 18 H 2.306189 2.927669 0.000000 19 H 2.928326 2.301371 1.807144 0.000000 20 H 2.540233 2.513791 4.190154 4.170761 0.000000 21 H 4.243303 3.320597 4.906503 4.131871 2.471548 22 H 4.906464 4.133709 4.242939 3.319622 4.333313 23 H 4.189211 4.171600 2.539885 2.514289 4.813805 21 22 23 21 H 0.000000 22 H 2.631835 0.000000 23 H 4.333327 2.471537 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): 1.3093663 0.9026554 0.6702530 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 474.5961232108 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=899243. SCF Done: E(RAM1) = -0.159310754539 A.U. after 11 cycles Convg = 0.9447D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.06D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.06D-02 Max=1.76D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.17D-03 Max=2.85D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.18D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.30D-04 Max=1.86D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.94D-05 Max=3.50D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.75D-06 Max=5.44D-05 LinEq1: Iter= 7 NonCon= 44 RMS=7.28D-07 Max=4.83D-06 LinEq1: Iter= 8 NonCon= 9 RMS=9.07D-08 Max=5.62D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.10D-08 Max=8.78D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.16D-09 Max=6.23D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.69 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 -0.002071073 0.000064181 0.000628914 2 6 -0.002060538 -0.000057768 0.000628543 3 6 -0.000125132 -0.000003515 0.000440327 4 6 0.000038858 -0.000028104 -0.000202109 5 6 0.000037904 0.000011213 -0.000215973 6 6 -0.000137284 0.000004411 0.000438315 7 8 0.001652390 -0.000001598 -0.002171427 8 6 0.000169634 0.000033391 0.000910360 9 6 0.000170818 -0.000020110 0.000917251 10 6 0.000611490 0.000013732 -0.000115142 11 8 0.000868545 -0.000053852 -0.000602011 12 6 0.000615308 -0.000010160 -0.000106331 13 8 0.000893364 0.000049350 -0.000595422 14 1 0.000002803 0.000017349 0.000066019 15 1 0.000003516 -0.000015390 0.000066737 16 1 0.000022694 -0.000006237 -0.000015706 17 1 -0.000009592 0.000001960 -0.000030709 18 1 0.000024094 0.000003141 -0.000017849 19 1 -0.000010832 -0.000002502 -0.000033729 20 1 0.000000011 0.000002853 0.000032466 21 1 -0.000346232 0.000058077 -0.000026856 22 1 -0.000348273 -0.000057806 -0.000027759 23 1 -0.000002473 -0.000002616 0.000032091 ------------------------------------------------------------------- Cartesian Forces: Max 0.002171427 RMS 0.000568970 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 = 0.25696 NET REACTION COORDINATE UP TO THIS POINT = 5.15990 # 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 -0.989090 0.670799 1.443128 2 6 0 -0.989703 -0.673324 1.442058 3 6 0 -1.146117 -1.289472 0.079320 4 6 0 -2.454047 -0.762010 -0.525054 5 6 0 -2.453922 0.763705 -0.523201 6 6 0 -1.145383 1.289290 0.081429 7 8 0 2.087502 0.000012 0.105941 8 6 0 0.003303 -0.774013 -0.801459 9 6 0 0.003254 0.774513 -0.800784 10 6 0 1.348904 -1.141785 -0.217450 11 8 0 1.887823 -2.210449 0.017769 12 6 0 1.349149 1.141958 -0.217349 13 8 0 1.888280 2.210577 0.017588 14 1 0 -0.085520 -1.188487 -1.837450 15 1 0 -0.086445 1.189889 -1.836333 16 1 0 -2.566907 -1.151262 -1.568424 17 1 0 -3.314284 -1.150406 0.076948 18 1 0 -2.567588 1.155551 -1.565507 19 1 0 -3.313565 1.150801 0.080493 20 1 0 -1.136480 -2.407083 0.115458 21 1 0 -0.887265 -1.317817 2.319742 22 1 0 -0.886036 1.313791 2.321841 23 1 0 -1.134913 2.406835 0.119402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344123 0.000000 3 C 2.393176 1.503715 0.000000 4 C 2.841264 2.453915 1.534328 0.000000 5 C 2.453735 2.840992 2.507772 1.525717 0.000000 6 C 1.503723 2.393199 2.578763 2.507639 1.534305 7 O 3.421030 3.421664 3.481346 4.648064 4.647966 8 C 2.847894 2.455519 1.537087 2.472875 2.912037 9 C 2.455737 2.848251 2.521045 2.911230 2.472829 10 C 3.392521 2.905599 2.516945 3.834225 4.264489 11 O 4.313915 3.559706 3.171243 4.609172 5.290462 12 C 2.906293 3.393981 3.496601 4.264279 3.834054 13 O 3.561228 4.316108 4.632680 5.290231 4.608754 14 H 3.877573 3.440656 2.192959 2.741202 3.338807 15 H 3.440797 3.877536 3.307546 3.336900 2.740601 16 H 3.857313 3.432055 2.180093 1.119320 2.184573 17 H 3.254191 2.737665 2.172623 1.119493 2.182710 18 H 3.431986 3.857454 3.271724 2.184600 1.119315 19 H 2.736851 3.252940 3.263857 2.182728 1.119498 20 H 3.355262 2.187997 1.118236 2.202839 3.492483 21 H 2.175641 1.093706 2.255504 3.294934 3.856096 22 H 1.093708 2.175636 3.445798 3.856478 3.294712 23 H 2.187999 3.355277 3.696542 3.492423 2.202861 6 7 8 9 10 6 C 0.000000 7 O 3.480573 0.000000 8 C 2.521149 2.401328 0.000000 9 C 1.537095 2.401269 1.548526 0.000000 10 C 3.495844 1.397788 1.512271 2.413141 0.000000 11 O 4.631691 2.221212 2.507170 3.623758 1.219755 12 C 2.516678 1.397756 2.413178 1.512232 2.283743 13 O 3.171113 2.221282 3.623776 2.507057 3.403601 14 H 3.308291 3.148225 1.119354 2.221695 2.164290 15 H 2.192952 3.148695 2.221694 1.119350 3.180835 16 H 3.270939 5.078627 2.708603 3.302061 4.142317 17 H 3.264394 5.523006 3.452485 3.934689 4.672479 18 H 2.180127 5.079259 3.304008 2.709100 4.736446 19 H 2.172600 5.522362 3.935017 3.452467 5.204165 20 H 3.696540 4.023464 2.192433 3.501577 2.808726 21 H 3.445820 3.935331 3.291008 3.861159 3.386559 22 H 2.255506 3.934229 3.860681 3.291268 4.180049 23 H 1.118239 4.022057 3.501616 2.192406 4.344597 11 12 13 14 15 11 O 0.000000 12 C 3.403539 0.000000 13 O 4.421026 1.219756 0.000000 14 H 2.894879 3.180248 4.346342 0.000000 15 H 4.347151 2.164333 2.894540 2.378377 0.000000 16 H 4.845875 4.734951 5.802248 2.496205 3.421323 17 H 5.309341 5.204724 6.194062 3.753836 4.422280 18 H 5.804085 4.142287 4.845000 3.424782 2.496116 19 H 6.193251 4.672225 5.309074 4.423917 3.753671 20 H 3.032263 4.345665 5.521009 2.530482 4.224957 21 H 3.714429 4.181970 5.045109 4.235772 4.919640 22 H 5.042153 3.387192 3.716267 4.919545 4.236166 23 H 5.519653 2.807825 3.031267 4.225735 2.530838 16 17 18 19 20 16 H 0.000000 17 H 1.807159 0.000000 18 H 2.306815 2.927909 0.000000 19 H 2.928467 2.301209 1.807159 0.000000 20 H 2.541390 2.514666 4.191190 4.171265 0.000000 21 H 4.238723 3.308863 4.902672 4.122528 2.471331 22 H 4.902651 4.124100 4.238412 3.308036 4.333100 23 H 4.190396 4.171981 2.541100 2.515086 4.813920 21 22 23 21 H 0.000000 22 H 2.631609 0.000000 23 H 4.333112 2.471320 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): 1.3090009 0.8982446 0.6678827 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 474.2827210786 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=899243. SCF Done: E(RAM1) = -0.159622309167 A.U. after 12 cycles Convg = 0.2903D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.06D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.06D-02 Max=1.72D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.15D-03 Max=2.82D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.20D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.28D-04 Max=1.85D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.90D-05 Max=3.46D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.69D-06 Max=5.42D-05 LinEq1: Iter= 7 NonCon= 44 RMS=7.24D-07 Max=4.91D-06 LinEq1: Iter= 8 NonCon= 7 RMS=9.04D-08 Max=5.51D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.10D-08 Max=8.76D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.56D-09 Max=8.97D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.74 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 -0.001479599 0.000033558 0.000528264 2 6 -0.001471575 -0.000028000 0.000528904 3 6 -0.000220629 0.000009239 0.000443505 4 6 0.000062768 -0.000018094 -0.000340106 5 6 0.000062144 0.000006218 -0.000351648 6 6 -0.000229826 -0.000008486 0.000440662 7 8 0.001158555 -0.000001125 -0.001763270 8 6 0.000057503 0.000015033 0.000827192 9 6 0.000058635 -0.000005876 0.000831954 10 6 0.000432253 0.000015827 -0.000065469 11 8 0.000767776 0.000023444 -0.000520564 12 6 0.000435257 -0.000013226 -0.000058285 13 8 0.000784561 -0.000027308 -0.000512693 14 1 -0.000006926 0.000014027 0.000061513 15 1 -0.000006296 -0.000012641 0.000061932 16 1 0.000050441 -0.000001636 -0.000027385 17 1 -0.000016441 0.000000596 -0.000067780 18 1 0.000051630 -0.000000918 -0.000028693 19 1 -0.000016856 -0.000001022 -0.000070565 20 1 -0.000015643 0.000002373 0.000037253 21 1 -0.000219375 0.000028341 0.000004646 22 1 -0.000220889 -0.000028076 0.000003854 23 1 -0.000017467 -0.000002247 0.000036778 ------------------------------------------------------------------- Cartesian Forces: Max 0.001763270 RMS 0.000446267 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 = 0.25830 NET REACTION COORDINATE UP TO THIS POINT = 5.41820 # 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 -1.004648 0.670807 1.448907 2 6 0 -1.005177 -0.673268 1.447852 3 6 0 -1.148673 -1.289536 0.084037 4 6 0 -2.453266 -0.762164 -0.529239 5 6 0 -2.453147 0.763733 -0.527516 6 6 0 -1.148030 1.289363 0.086109 7 8 0 2.097168 0.000000 0.092092 8 6 0 0.003522 -0.773960 -0.792383 9 6 0 0.003487 0.774552 -0.791663 10 6 0 1.353000 -1.141942 -0.218182 11 8 0 1.894288 -2.210228 0.013340 12 6 0 1.353269 1.142136 -0.218004 13 8 0 1.894868 2.210327 0.013238 14 1 0 -0.086900 -1.186648 -1.829457 15 1 0 -0.087737 1.188204 -1.828280 16 1 0 -2.559420 -1.151545 -1.573242 17 1 0 -3.317291 -1.150500 0.067303 18 1 0 -2.559958 1.155522 -1.570546 19 1 0 -3.316678 1.150873 0.070525 20 1 0 -1.138872 -2.407111 0.120457 21 1 0 -0.913267 -1.317659 2.326744 22 1 0 -0.912213 1.313734 2.328817 23 1 0 -1.137527 2.406874 0.124338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344075 0.000000 3 C 2.393023 1.503453 0.000000 4 C 2.839888 2.452296 1.534989 0.000000 5 C 2.452148 2.839660 2.508298 1.525898 0.000000 6 C 1.503459 2.393046 2.578900 2.508198 1.534976 7 O 3.451405 3.451944 3.492628 4.655470 4.655381 8 C 2.850815 2.458916 1.536712 2.470869 2.910305 9 C 2.459117 2.851142 2.520870 2.909639 2.470818 10 C 3.409363 2.925120 2.524181 3.837793 4.267791 11 O 4.331864 3.581475 3.179982 4.614381 5.295013 12 C 2.925837 3.410723 3.501996 4.267662 3.837680 13 O 3.583080 4.333993 4.638663 5.294927 4.614139 14 H 3.878153 3.442026 2.190755 2.733211 3.331390 15 H 3.442148 3.878119 3.304805 3.329740 2.732641 16 H 3.856380 3.430952 2.180784 1.119298 2.184749 17 H 3.251816 2.734875 2.173135 1.119467 2.182852 18 H 3.430894 3.856494 3.272259 2.184770 1.119294 19 H 2.734207 3.250778 3.264357 2.182867 1.119471 20 H 3.355053 2.187708 1.118212 2.203540 3.493056 21 H 2.175533 1.093681 2.255203 3.291931 3.853598 22 H 1.093682 2.175526 3.445572 3.853918 3.291750 23 H 2.187708 3.355067 3.696646 3.493012 2.203561 6 7 8 9 10 6 C 0.000000 7 O 3.491963 0.000000 8 C 2.520937 2.400971 0.000000 9 C 1.536720 2.400927 1.548512 0.000000 10 C 3.501284 1.397887 1.512021 2.413092 0.000000 11 O 4.637686 2.220916 2.507399 3.623820 1.219767 12 C 2.524017 1.397863 2.413121 1.511990 2.284078 13 O 3.180049 2.220966 3.623835 2.507316 3.403657 14 H 3.305453 3.141756 1.119825 2.220696 2.161369 15 H 2.190739 3.142208 2.220697 1.119823 3.177691 16 H 3.271620 5.077716 2.705731 3.299881 4.140448 17 H 3.264809 5.535398 3.450890 3.933347 4.679017 18 H 2.180816 5.078230 3.301495 2.706114 4.734815 19 H 2.173121 5.534863 3.933615 3.450867 5.210206 20 H 3.696645 4.033230 2.192151 3.501418 2.815094 21 H 3.445594 3.973992 3.296220 3.865520 3.412256 22 H 2.255204 3.973060 3.865091 3.296455 4.201040 23 H 1.118213 4.032039 3.501439 2.192133 4.349039 11 12 13 14 15 11 O 0.000000 12 C 3.403611 0.000000 13 O 4.420555 1.219767 0.000000 14 H 2.892874 3.177122 4.343082 0.000000 15 H 4.343884 2.161391 2.892515 2.374852 0.000000 16 H 4.844953 4.733580 5.801705 2.486008 3.413017 17 H 5.318505 5.210731 6.201990 3.746256 4.415064 18 H 5.803213 4.140398 4.844219 3.415964 2.485834 19 H 6.201165 4.678861 5.318453 4.416492 3.746053 20 H 3.041430 4.349998 5.525921 2.529494 4.222410 21 H 3.745781 4.202799 5.067999 4.239581 4.921897 22 H 5.065193 3.412939 3.747731 4.921818 4.239926 23 H 5.524659 2.814396 3.040789 4.223095 2.529808 16 17 18 19 20 16 H 0.000000 17 H 1.807140 0.000000 18 H 2.307069 2.928112 0.000000 19 H 2.928573 2.301376 1.807141 0.000000 20 H 2.542247 2.515434 4.191817 4.171881 0.000000 21 H 4.236425 3.303384 4.900722 4.118320 2.470932 22 H 4.900710 4.119624 4.236169 3.302706 4.332773 23 H 4.191169 4.172473 2.542011 2.515777 4.813987 21 22 23 21 H 0.000000 22 H 2.631394 0.000000 23 H 4.332785 2.470921 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): 1.3086261 0.8938878 0.6656122 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 473.9813594508 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=899243. SCF Done: E(RAM1) = -0.159861066439 A.U. after 12 cycles Convg = 0.3520D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.07D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.05D-02 Max=1.69D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.13D-03 Max=2.79D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.20D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.28D-04 Max=1.87D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.86D-05 Max=3.47D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.62D-06 Max=5.39D-05 LinEq1: Iter= 7 NonCon= 44 RMS=7.20D-07 Max=5.22D-06 LinEq1: Iter= 8 NonCon= 7 RMS=9.02D-08 Max=5.48D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.10D-08 Max=8.74D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.56D-09 Max=9.01D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.80 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 -0.001061022 0.000022735 0.000401346 2 6 -0.001055327 -0.000017407 0.000402561 3 6 -0.000202257 0.000010381 0.000364152 4 6 0.000070506 -0.000016783 -0.000306672 5 6 0.000070161 0.000008847 -0.000315657 6 6 -0.000208841 -0.000009544 0.000360784 7 8 0.000762484 -0.000000858 -0.001298275 8 6 0.000027076 0.000008557 0.000657030 9 6 0.000028001 -0.000002913 0.000659952 10 6 0.000312196 0.000013929 -0.000032973 11 8 0.000596019 0.000041050 -0.000438727 12 6 0.000314233 -0.000012574 -0.000027260 13 8 0.000605607 -0.000044357 -0.000429967 14 1 -0.000006833 0.000010483 0.000049388 15 1 -0.000006311 -0.000009600 0.000049574 16 1 0.000049652 0.000001878 -0.000016395 17 1 -0.000006618 0.000002370 -0.000068677 18 1 0.000050589 -0.000003886 -0.000017065 19 1 -0.000006497 -0.000002728 -0.000071047 20 1 -0.000016142 0.000002214 0.000031652 21 1 -0.000149115 0.000017820 0.000007943 22 1 -0.000150167 -0.000017487 0.000007234 23 1 -0.000017395 -0.000002126 0.000031101 ------------------------------------------------------------------- Cartesian Forces: Max 0.001298275 RMS 0.000332333 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 = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 5.67700 # 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 -1.019906 0.670827 1.454847 2 6 0 -1.020354 -0.673197 1.453818 3 6 0 -1.151460 -1.289605 0.089104 4 6 0 -2.452220 -0.762303 -0.533899 5 6 0 -2.452103 0.763752 -0.532313 6 6 0 -1.150903 1.289447 0.091118 7 8 0 2.106153 -0.000015 0.078787 8 6 0 0.003564 -0.773946 -0.782942 9 6 0 0.003546 0.774611 -0.782187 10 6 0 1.356902 -1.142115 -0.218766 11 8 0 1.901040 -2.209926 0.008287 12 6 0 1.357187 1.142321 -0.218502 13 8 0 1.901706 2.209990 0.008304 14 1 0 -0.088509 -1.184800 -1.821113 15 1 0 -0.089245 1.186479 -1.819893 16 1 0 -2.550706 -1.151760 -1.578621 17 1 0 -3.320528 -1.150638 0.056299 18 1 0 -2.551102 1.155421 -1.576156 19 1 0 -3.320011 1.151006 0.059189 20 1 0 -1.141663 -2.407142 0.125924 21 1 0 -0.938087 -1.317477 2.333746 22 1 0 -0.937198 1.313691 2.335770 23 1 0 -1.140524 2.406919 0.129702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344024 0.000000 3 C 2.392875 1.503194 0.000000 4 C 2.839101 2.451367 1.535629 0.000000 5 C 2.451250 2.838916 2.508806 1.526056 0.000000 6 C 1.503199 2.392898 2.579053 2.508734 1.535624 7 O 3.480778 3.481226 3.503597 4.662106 4.662026 8 C 2.853516 2.462042 1.536375 2.468407 2.908201 9 C 2.462224 2.853811 2.520749 2.907669 2.468354 10 C 3.425924 2.944277 2.531485 3.840960 4.270733 11 O 4.350080 3.603559 3.189244 4.619572 5.299515 12 C 2.944992 3.427165 3.507449 4.270673 3.840896 13 O 3.605181 4.352093 4.644946 5.299545 4.619472 14 H 3.878500 3.443145 2.188556 2.724436 3.323318 15 H 3.443247 3.878472 3.302054 3.321924 2.723905 16 H 3.855787 3.430260 2.181329 1.119294 2.184873 17 H 3.250619 2.733460 2.173762 1.119418 2.183006 18 H 3.430214 3.855875 3.272651 2.184889 1.119291 19 H 2.732932 3.249789 3.264980 2.183018 1.119422 20 H 3.354809 2.187369 1.118186 2.204183 3.493580 21 H 2.175433 1.093681 2.254933 3.290016 3.852020 22 H 1.093682 2.175426 3.445369 3.852278 3.289873 23 H 2.187367 3.354823 3.696764 3.493548 2.204200 6 7 8 9 10 6 C 0.000000 7 O 3.503039 0.000000 8 C 2.520786 2.400506 0.000000 9 C 1.536382 2.400475 1.548558 0.000000 10 C 3.506794 1.397966 1.511742 2.413059 0.000000 11 O 4.644009 2.220529 2.507687 3.623919 1.219778 12 C 2.531408 1.397949 2.413082 1.511719 2.284436 13 O 3.189464 2.220561 3.623933 2.507628 3.403672 14 H 3.302606 3.135264 1.120303 2.219715 2.158367 15 H 2.188534 3.135687 2.219718 1.120303 3.174477 16 H 3.272150 5.075417 2.701878 3.296880 4.137475 17 H 3.265348 5.547369 3.449030 3.931808 4.685518 18 H 2.181358 5.075815 3.298177 2.702153 4.732196 19 H 2.173756 5.546936 3.932020 3.449003 5.216242 20 H 3.696764 4.042869 2.192011 3.501389 2.821689 21 H 3.445392 4.010978 3.300890 3.869438 3.437011 22 H 2.254932 4.010209 3.869060 3.301100 4.221319 23 H 1.118187 4.041886 3.501394 2.192001 4.353644 11 12 13 14 15 11 O 0.000000 12 C 3.403640 0.000000 13 O 4.419916 1.219779 0.000000 14 H 2.890655 3.173939 4.339623 0.000000 15 H 4.340396 2.158372 2.890289 2.371280 0.000000 16 H 4.843142 4.731211 5.800316 2.474330 3.403581 17 H 5.328148 5.216722 6.210302 3.737886 4.407199 18 H 5.801516 4.137405 4.842534 3.406025 2.474088 19 H 6.209495 4.685442 5.328261 4.408417 3.737654 20 H 3.051356 4.354488 5.531169 2.528677 4.219940 21 H 3.776886 4.222897 5.090691 4.242905 4.923723 22 H 5.088089 3.437714 3.778865 4.923658 4.243199 23 H 5.530019 2.821173 3.051014 4.220529 2.528949 16 17 18 19 20 16 H 0.000000 17 H 1.807094 0.000000 18 H 2.307183 2.928282 0.000000 19 H 2.928649 2.301646 1.807095 0.000000 20 H 2.543002 2.516168 4.192308 4.172538 0.000000 21 H 4.234928 3.300094 4.899426 4.115894 2.470484 22 H 4.899420 4.116936 4.234725 3.299558 4.332415 23 H 4.191799 4.173010 2.542819 2.516436 4.814062 21 22 23 21 H 0.000000 22 H 2.631169 0.000000 23 H 4.332427 2.470470 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): 1.3082239 0.8896079 0.6634016 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 473.6887003611 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=899243. SCF Done: E(RAM1) = -0.160031100766 A.U. after 12 cycles Convg = 0.3120D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.07D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.05D-02 Max=1.70D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.11D-03 Max=2.75D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.20D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.28D-04 Max=1.88D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.83D-05 Max=3.47D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.53D-06 Max=5.35D-05 LinEq1: Iter= 7 NonCon= 44 RMS=7.15D-07 Max=5.53D-06 LinEq1: Iter= 8 NonCon= 5 RMS=8.99D-08 Max=5.46D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.10D-08 Max=8.75D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.56D-09 Max=9.06D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.85 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 -0.000704873 0.000020203 0.000264123 2 6 -0.000701239 -0.000014928 0.000265679 3 6 -0.000147862 0.000012457 0.000256612 4 6 0.000058430 -0.000015290 -0.000211756 5 6 0.000058252 0.000010426 -0.000218254 6 6 -0.000152156 -0.000011512 0.000252924 7 8 0.000436338 -0.000000651 -0.000826167 8 6 0.000024061 0.000006239 0.000455357 9 6 0.000024672 -0.000003530 0.000456734 10 6 0.000217111 0.000009765 -0.000011626 11 8 0.000406003 0.000039490 -0.000340664 12 6 0.000218170 -0.000009715 -0.000007267 13 8 0.000409878 -0.000042079 -0.000331360 14 1 -0.000003692 0.000006876 0.000034560 15 1 -0.000003281 -0.000006420 0.000034562 16 1 0.000036667 0.000003478 -0.000002890 17 1 0.000003311 0.000003636 -0.000053162 18 1 0.000037325 -0.000004955 -0.000003106 19 1 0.000003756 -0.000003951 -0.000055011 20 1 -0.000011869 0.000002362 0.000022258 21 1 -0.000097847 0.000014728 -0.000001252 22 1 -0.000098522 -0.000014358 -0.000001940 23 1 -0.000012629 -0.000002272 0.000021649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000826167 RMS 0.000221450 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 = 0.25888 NET REACTION COORDINATE UP TO THIS POINT = 5.93588 # 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 -1.035206 0.670876 1.460800 2 6 0 -1.035575 -0.673097 1.459822 3 6 0 -1.154306 -1.289670 0.094323 4 6 0 -2.451024 -0.762439 -0.538647 5 6 0 -2.450908 0.763768 -0.537221 6 6 0 -1.153833 1.289538 0.096233 7 8 0 2.114434 -0.000037 0.066664 8 6 0 0.003610 -0.773947 -0.773292 9 6 0 0.003613 0.774660 -0.772521 10 6 0 1.360746 -1.142298 -0.219185 11 8 0 1.908144 -2.209630 0.002287 12 6 0 1.361034 1.142494 -0.218815 13 8 0 1.908844 2.209646 0.002512 14 1 0 -0.090081 -1.182969 -1.812564 15 1 0 -0.090684 1.184720 -1.811330 16 1 0 -2.541579 -1.151977 -1.584054 17 1 0 -3.323710 -1.150778 0.044946 18 1 0 -2.541835 1.155289 -1.581852 19 1 0 -3.323283 1.151158 0.047472 20 1 0 -1.144560 -2.407165 0.131586 21 1 0 -0.962815 -1.317252 2.340689 22 1 0 -0.962087 1.313695 2.342615 23 1 0 -1.143616 2.406972 0.135173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343973 0.000000 3 C 2.392737 1.502946 0.000000 4 C 2.838437 2.450583 1.536262 0.000000 5 C 2.450496 2.838296 2.509309 1.526208 0.000000 6 C 1.502950 2.392759 2.579209 2.509261 1.536263 7 O 3.509128 3.509481 3.514056 4.668090 4.668021 8 C 2.856190 2.465131 1.536065 2.465850 2.906020 9 C 2.465287 2.856442 2.520646 2.905618 2.465798 10 C 3.442461 2.963371 2.538798 3.843948 4.273516 11 O 4.368969 3.626407 3.198969 4.624859 5.304102 12 C 2.964034 3.443534 3.512893 4.273506 3.843920 13 O 3.627926 4.370762 4.651509 5.304205 4.624858 14 H 3.878777 3.444188 2.186362 2.715467 3.315084 15 H 3.444270 3.878754 3.299305 3.313964 2.714998 16 H 3.855268 3.429658 2.181842 1.119292 2.184985 17 H 3.249664 2.732328 2.174406 1.119361 2.183160 18 H 3.429624 3.855333 3.273015 2.184996 1.119290 19 H 2.731935 3.249038 3.265624 2.183169 1.119364 20 H 3.354565 2.187026 1.118159 2.204809 3.494090 21 H 2.175339 1.093690 2.254682 3.288337 3.850640 22 H 1.093691 2.175331 3.445182 3.850836 3.288231 23 H 2.187023 3.354578 3.696884 3.494069 2.204824 6 7 8 9 10 6 C 0.000000 7 O 3.513609 0.000000 8 C 2.520659 2.400009 0.000000 9 C 1.536071 2.399990 1.548607 0.000000 10 C 3.512325 1.398041 1.511468 2.413031 0.000000 11 O 4.650667 2.220136 2.507979 3.624024 1.219792 12 C 2.538786 1.398030 2.413047 1.511451 2.284793 13 O 3.199276 2.220153 3.624033 2.507940 3.403688 14 H 3.299752 3.129011 1.120787 2.218733 2.155321 15 H 2.186338 3.129386 2.218737 1.120788 3.171212 16 H 3.272645 5.072504 2.697819 3.293709 4.134139 17 H 3.265906 5.558605 3.447111 3.930222 4.691905 18 H 2.181867 5.072793 3.294695 2.698000 4.729261 19 H 2.174406 5.558272 3.930382 3.447083 5.222181 20 H 3.696884 4.052102 2.191917 3.501389 2.828337 21 H 3.445203 4.046691 3.305455 3.873261 3.461575 22 H 2.254679 4.046088 3.872944 3.305633 4.241495 23 H 1.118159 4.051330 3.501383 2.191914 4.358293 11 12 13 14 15 11 O 0.000000 12 C 3.403668 0.000000 13 O 4.419276 1.219792 0.000000 14 H 2.888013 3.170733 4.335901 0.000000 15 H 4.336603 2.155313 2.887665 2.367689 0.000000 16 H 4.840986 4.728516 5.798617 2.462320 3.393920 17 H 5.338098 5.222595 6.218832 3.729308 4.399178 18 H 5.799526 4.134057 4.840498 3.395847 2.462046 19 H 6.218101 4.691888 5.338311 4.400168 3.729071 20 H 3.061821 4.358999 5.536685 2.527905 4.217490 21 H 3.808789 4.242840 5.113952 4.246081 4.925418 22 H 5.111671 3.462243 3.810649 4.925366 4.246321 23 H 5.535695 2.827982 3.061706 4.217972 2.528130 16 17 18 19 20 16 H 0.000000 17 H 1.807034 0.000000 18 H 2.307267 2.928437 0.000000 19 H 2.928714 2.301937 1.807034 0.000000 20 H 2.543734 2.516885 4.192771 4.173197 0.000000 21 H 4.233606 3.297268 4.898274 4.113843 2.470036 22 H 4.898271 4.114629 4.233455 3.296870 4.332060 23 H 4.192393 4.173552 2.543600 2.517084 4.814139 21 22 23 21 H 0.000000 22 H 2.630948 0.000000 23 H 4.332071 2.470022 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): 1.3078138 0.8853617 0.6612038 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 473.4002871128 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=899243. SCF Done: E(RAM1) = -0.160133712133 A.U. after 12 cycles Convg = 0.2734D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.06D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.04D-02 Max=1.70D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.09D-03 Max=2.72D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.16D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.29D-04 Max=1.91D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.79D-05 Max=3.46D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.45D-06 Max=5.29D-05 LinEq1: Iter= 7 NonCon= 44 RMS=7.09D-07 Max=5.82D-06 LinEq1: Iter= 8 NonCon= 5 RMS=8.97D-08 Max=5.43D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.09D-08 Max=8.78D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.16D-09 Max=6.26D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.92 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 -0.000363917 0.000020219 0.000126160 2 6 -0.000361957 -0.000015188 0.000127847 3 6 -0.000086005 0.000014919 0.000142517 4 6 0.000036359 -0.000012969 -0.000103526 5 6 0.000036233 0.000010418 -0.000107764 6 6 -0.000088386 -0.000013927 0.000138821 7 8 0.000157424 -0.000000423 -0.000383270 8 6 0.000024467 0.000004273 0.000244951 9 6 0.000024637 -0.000003779 0.000245150 10 6 0.000129201 -0.000000244 0.000004425 11 8 0.000207705 0.000038712 -0.000217728 12 6 0.000129337 -0.000001112 0.000007481 13 8 0.000207867 -0.000040150 -0.000208491 14 1 -0.000000281 0.000003338 0.000018936 15 1 0.000000004 -0.000003207 0.000018804 16 1 0.000020067 0.000004094 0.000009001 17 1 0.000010984 0.000004231 -0.000032547 18 1 0.000020468 -0.000005104 0.000009133 19 1 0.000011658 -0.000004556 -0.000033901 20 1 -0.000006594 0.000002535 0.000011928 21 1 -0.000050976 0.000014013 -0.000014277 22 1 -0.000051350 -0.000013662 -0.000014957 23 1 -0.000006945 -0.000002430 0.000011308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000383270 RMS 0.000113848 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 = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 6.19469 # 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 -1.050574 0.671096 1.466629 2 6 0 -1.050817 -0.672830 1.465823 3 6 0 -1.157162 -1.289700 0.099694 4 6 0 -2.449770 -0.762623 -0.543244 5 6 0 -2.449655 0.763731 -0.542167 6 6 0 -1.156819 1.289663 0.101257 7 8 0 2.121320 -0.000101 0.057812 8 6 0 0.003698 -0.773974 -0.763483 9 6 0 0.003753 0.774671 -0.762753 10 6 0 1.364500 -1.142519 -0.219274 11 8 0 1.916065 -2.209411 -0.006013 12 6 0 1.364746 1.142626 -0.218648 13 8 0 1.916634 2.209293 -0.005109 14 1 0 -0.091539 -1.181226 -1.803829 15 1 0 -0.091799 1.182914 -1.802683 16 1 0 -2.532441 -1.152375 -1.589219 17 1 0 -3.326759 -1.150893 0.033798 18 1 0 -2.532490 1.154979 -1.587570 19 1 0 -3.326458 1.151325 0.035617 20 1 0 -1.147472 -2.407150 0.137492 21 1 0 -0.987512 -1.316778 2.347583 22 1 0 -0.987035 1.313955 2.349168 23 1 0 -1.146808 2.407062 0.140425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343927 0.000000 3 C 2.392612 1.502713 0.000000 4 C 2.837761 2.449792 1.536884 0.000000 5 C 2.449749 2.837689 2.509801 1.526355 0.000000 6 C 1.502715 2.392625 2.579363 2.509777 1.536887 7 O 3.534994 3.535182 3.523245 4.673068 4.673031 8 C 2.858867 2.468205 1.535787 2.463359 2.903870 9 C 2.468295 2.859009 2.520549 2.903659 2.463329 10 C 3.458910 2.982267 2.546013 3.846808 4.276193 11 O 4.389413 3.650996 3.209636 4.630586 5.309100 12 C 2.982662 3.459519 3.518177 4.276198 3.846801 13 O 3.651902 4.390449 4.658557 5.309177 4.630611 14 H 3.879013 3.445186 2.184197 2.706577 3.306866 15 H 3.445230 3.878999 3.296643 3.306256 2.706307 16 H 3.854761 3.429060 2.182356 1.119288 2.185094 17 H 3.248640 2.731145 2.175032 1.119304 2.183307 18 H 3.429045 3.854796 3.273354 2.185100 1.119288 19 H 2.730946 3.248319 3.266276 2.183314 1.119307 20 H 3.354339 2.186702 1.118131 2.205413 3.494581 21 H 2.175246 1.093698 2.254445 3.286665 3.849290 22 H 1.093699 2.175243 3.445010 3.849391 3.286612 23 H 2.186700 3.354345 3.697001 3.494570 2.205420 6 7 8 9 10 6 C 0.000000 7 O 3.523006 0.000000 8 C 2.520550 2.399526 0.000000 9 C 1.535793 2.399518 1.548646 0.000000 10 C 3.517855 1.398095 1.511215 2.413011 0.000000 11 O 4.658073 2.219742 2.508264 3.624133 1.219821 12 C 2.546027 1.398092 2.413018 1.511206 2.285146 13 O 3.209852 2.219748 3.624133 2.508242 3.403728 14 H 3.296888 3.123700 1.121269 2.217759 2.152292 15 H 2.184182 3.123917 2.217761 1.121270 3.167906 16 H 3.273163 5.069313 2.693887 3.290719 4.130738 17 H 3.266420 5.568344 3.445239 3.928690 4.698088 18 H 2.182372 5.069461 3.291235 2.693972 4.726232 19 H 2.175035 5.568174 3.928776 3.445224 5.227981 20 H 3.697002 4.060201 2.191851 3.501392 2.834886 21 H 3.445022 4.079402 3.309965 3.876978 3.485840 22 H 2.254444 4.079084 3.876802 3.310066 4.261558 23 H 1.118130 4.059793 3.501386 2.191853 4.362978 11 12 13 14 15 11 O 0.000000 12 C 3.403722 0.000000 13 O 4.418705 1.219819 0.000000 14 H 2.884403 3.167626 4.331717 0.000000 15 H 4.332137 2.152281 2.884186 2.364140 0.000000 16 H 4.838706 4.725840 5.796938 2.450488 3.384653 17 H 5.348762 5.228210 6.227803 3.720813 4.391387 18 H 5.797421 4.130684 4.838436 3.385685 2.450311 19 H 6.227386 4.698098 5.348922 4.391931 3.720667 20 H 3.073265 4.363368 5.542619 2.527175 4.215125 21 H 3.842781 4.262315 5.138327 4.249160 4.927014 22 H 5.137020 3.486245 3.843897 4.926989 4.249292 23 H 5.542063 2.834719 3.073267 4.215392 2.527301 16 17 18 19 20 16 H 0.000000 17 H 1.806967 0.000000 18 H 2.307355 2.928608 0.000000 19 H 2.928753 2.302219 1.806969 0.000000 20 H 2.544431 2.517583 4.193194 4.173859 0.000000 21 H 4.232286 3.294419 4.897139 4.111860 2.469615 22 H 4.897137 4.112264 4.232211 3.294217 4.331727 23 H 4.192999 4.174039 2.544365 2.517685 4.814213 21 22 23 21 H 0.000000 22 H 2.630733 0.000000 23 H 4.331732 2.469606 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): 1.3074089 0.8811418 0.6590036 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 473.1163116664 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=899243. SCF Done: E(RAM1) = -0.160170603297 A.U. after 12 cycles Convg = 0.2934D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.06D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.04D-02 Max=1.70D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.08D-03 Max=2.69D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.06D-04 Max=4.27D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.30D-04 Max=1.94D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.76D-05 Max=3.46D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.35D-06 Max=5.21D-05 LinEq1: Iter= 7 NonCon= 44 RMS=7.02D-07 Max=6.09D-06 LinEq1: Iter= 8 NonCon= 5 RMS=8.94D-08 Max=5.38D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.09D-08 Max=7.99D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.16D-09 Max=6.26D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.99 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 -0.000030108 0.000019639 -0.000005862 2 6 -0.000029431 -0.000016390 -0.000004600 3 6 -0.000023732 0.000017014 0.000028845 4 6 0.000010950 -0.000010257 0.000001500 5 6 0.000010768 0.000009674 -0.000000264 6 6 -0.000024435 -0.000016275 0.000026291 7 8 -0.000048715 0.000000033 -0.000030987 8 6 0.000020913 0.000000067 0.000033379 9 6 0.000019694 -0.000000857 0.000033109 10 6 0.000049611 -0.000036195 0.000013345 11 8 -0.000018959 0.000060315 -0.000042497 12 6 0.000047848 0.000030613 0.000014184 13 8 -0.000017186 -0.000056121 -0.000035621 14 1 0.000002362 0.000000042 0.000003077 15 1 0.000002370 -0.000000051 0.000002865 16 1 0.000003121 0.000004316 0.000018944 17 1 0.000016722 0.000004315 -0.000011236 18 1 0.000003405 -0.000004980 0.000019780 19 1 0.000018090 -0.000004997 -0.000012443 20 1 -0.000001207 0.000002661 0.000001618 21 1 -0.000005391 0.000013445 -0.000026918 22 1 -0.000005553 -0.000013482 -0.000027674 23 1 -0.000001137 -0.000002526 0.000001164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060315 RMS 0.000022240 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 WARNING: Bulirsch-Stoer Method is not Converging PreDWI is cutting StpSiz in half! CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met 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 -1.042887 0.670932 1.463716 2 6 0 -1.043211 -0.673018 1.462785 3 6 0 -1.155734 -1.289694 0.096972 4 6 0 -2.450371 -0.762513 -0.540974 5 6 0 -2.450255 0.763768 -0.539657 6 6 0 -1.155307 1.289587 0.098787 7 8 0 2.118130 -0.000055 0.061446 8 6 0 0.003669 -0.773953 -0.768393 9 6 0 0.003688 0.774673 -0.767627 10 6 0 1.362649 -1.142396 -0.219291 11 8 0 1.911898 -2.209494 -0.001318 12 6 0 1.362930 1.142572 -0.218843 13 8 0 1.912578 2.209472 -0.000905 14 1 0 -0.090786 -1.182071 -1.808212 15 1 0 -0.091287 1.183826 -1.806994 16 1 0 -2.536969 -1.152113 -1.586668 17 1 0 -3.325206 -1.150842 0.039305 18 1 0 -2.537148 1.155199 -1.584641 19 1 0 -3.324824 1.151237 0.041599 20 1 0 -1.146020 -2.407167 0.134471 21 1 0 -0.975204 -1.317099 2.344053 22 1 0 -0.974566 1.313746 2.345886 23 1 0 -1.145178 2.407002 0.137878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343950 0.000000 3 C 2.392650 1.502796 0.000000 4 C 2.838056 2.450135 1.536548 0.000000 5 C 2.450063 2.837940 2.509539 1.526282 0.000000 6 C 1.502799 2.392671 2.579282 2.509502 1.536551 7 O 3.522586 3.522883 3.518894 4.670702 4.670642 8 C 2.857496 2.466637 1.535923 2.464582 2.904936 9 C 2.466774 2.857716 2.520595 2.904604 2.464534 10 C 3.450691 2.972853 2.542434 3.845376 4.274849 11 O 4.378805 3.638272 3.204069 4.627567 5.306456 12 C 2.973450 3.451630 3.515582 4.274855 3.845360 13 O 3.639642 4.380391 4.654920 5.306571 4.627594 14 H 3.878869 3.444658 2.185274 2.711008 3.310984 15 H 3.444727 3.878850 3.297943 3.310033 2.710594 16 H 3.854947 3.429287 2.182059 1.119269 2.185029 17 H 3.249121 2.731687 2.174676 1.119312 2.183224 18 H 3.429258 3.855000 3.273167 2.185037 1.119267 19 H 2.731364 3.248605 3.265909 2.183231 1.119313 20 H 3.354433 2.186838 1.118144 2.205095 3.494325 21 H 2.175279 1.093663 2.254488 3.287410 3.849879 22 H 1.093664 2.175272 3.445044 3.850040 3.287323 23 H 2.186836 3.354445 3.696937 3.494309 2.205107 6 7 8 9 10 6 C 0.000000 7 O 3.518516 0.000000 8 C 2.520600 2.399687 0.000000 9 C 1.535929 2.399673 1.548626 0.000000 10 C 3.515084 1.398037 1.511321 2.413006 0.000000 11 O 4.654174 2.219931 2.508091 3.624051 1.219789 12 C 2.542443 1.398029 2.413019 1.511307 2.284967 13 O 3.204378 2.219943 3.624058 2.508061 3.403694 14 H 3.298324 3.126034 1.121029 2.218240 2.153768 15 H 2.185251 3.126365 2.218244 1.121031 3.169548 16 H 3.272866 5.070845 2.695816 3.292153 4.132413 17 H 3.266144 5.563696 3.446133 3.929413 4.694990 18 H 2.182081 5.071077 3.292968 2.695953 4.727741 19 H 2.174677 5.563418 3.929544 3.446106 5.225057 20 H 3.696938 4.056378 2.191879 3.501388 2.831645 21 H 3.445065 4.063695 3.307646 3.875086 3.473731 22 H 2.254485 4.063189 3.874811 3.307800 4.251509 23 H 1.118145 4.055730 3.501379 2.191879 4.360619 11 12 13 14 15 11 O 0.000000 12 C 3.403679 0.000000 13 O 4.418966 1.219790 0.000000 14 H 2.886383 3.169123 4.333865 0.000000 15 H 4.334494 2.153757 2.886066 2.365897 0.000000 16 H 4.839815 4.727127 5.797704 2.456378 3.389176 17 H 5.343188 5.225419 6.223159 3.725019 4.395193 18 H 5.798455 4.132332 4.839398 3.390796 2.456114 19 H 6.222509 4.694991 5.343412 4.396036 3.724798 20 H 3.067308 4.361227 5.539558 2.527528 4.216275 21 H 3.825244 4.252680 5.125897 4.247556 4.926167 22 H 5.123891 3.474337 3.826924 4.926123 4.247760 23 H 5.538694 2.831367 3.067271 4.216688 2.527721 16 17 18 19 20 16 H 0.000000 17 H 1.806961 0.000000 18 H 2.307313 2.928491 0.000000 19 H 2.928718 2.302080 1.806960 0.000000 20 H 2.544055 2.517193 4.192974 4.173494 0.000000 21 H 4.232836 3.295757 4.897608 4.112748 2.469753 22 H 4.897606 4.113395 4.232711 3.295431 4.331852 23 H 4.192665 4.173786 2.543947 2.517355 4.814171 21 22 23 21 H 0.000000 22 H 2.630845 0.000000 23 H 4.331862 2.469740 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): 1.3076297 0.8832692 0.6601131 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 473.2607802798 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=899243. SCF Done: E(RAM1) = -0.160160165968 A.U. after 11 cycles Convg = 0.7189D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000193135 0.000006490 0.000069421 2 6 -0.000191856 -0.000001966 0.000071047 3 6 -0.000040598 0.000003689 0.000071386 4 6 0.000017992 -0.000004378 -0.000055994 5 6 0.000017938 0.000002378 -0.000059299 6 6 -0.000041935 -0.000002793 0.000068106 7 8 0.000103184 -0.000000683 -0.000162245 8 6 0.000006404 -0.000000211 0.000126637 9 6 0.000006500 0.000000053 0.000126374 10 6 0.000058264 -0.000011706 0.000001756 11 8 0.000119429 0.000019525 -0.000135152 12 6 0.000057485 0.000009611 0.000004024 13 8 0.000118870 -0.000019759 -0.000126511 14 1 -0.000000863 0.000001814 0.000009599 15 1 -0.000000630 -0.000001831 0.000009503 16 1 0.000010085 0.000000792 -0.000000608 17 1 0.000001084 0.000000949 -0.000014241 18 1 0.000010312 -0.000001449 -0.000000782 19 1 0.000001330 -0.000001085 -0.000015039 20 1 -0.000003286 0.000000662 0.000006285 21 1 -0.000026435 0.000003715 0.000000191 22 1 -0.000026659 -0.000003254 -0.000000213 23 1 -0.000003480 -0.000000563 0.000005753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193135 RMS 0.000059748 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000110 Magnitude of corrector gradient = 0.0004936181 Magnitude of analytic gradient = 0.0004963053 Magnitude of difference = 0.0000432023 Angle between gradients (degrees)= 4.9929 Pt 25 Step number 2 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 = 0.12901 NET REACTION COORDINATE UP TO THIS POINT = 6.32371 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001421 Calculation of FORWARD path complete. Beginning 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 -0.929888 0.701986 1.422768 2 6 0 -0.930847 -0.704732 1.421543 3 6 0 -1.398607 -1.361346 0.297568 4 6 0 -2.482535 -0.760298 -0.529109 5 6 0 -2.482379 0.762582 -0.526791 6 6 0 -1.396985 1.360954 0.299911 7 8 0 2.073530 0.000132 0.208995 8 6 0 0.207621 -0.697824 -1.049905 9 6 0 0.207647 0.697830 -1.049954 10 6 0 1.386210 -1.139510 -0.254103 11 8 0 1.867347 -2.219690 0.046823 12 6 0 1.386215 1.139702 -0.254360 13 8 0 1.867208 2.219945 0.046576 14 1 0 -0.238068 -1.355000 -1.801026 15 1 0 -0.239202 1.355228 -1.800293 16 1 0 -2.428245 -1.142310 -1.582912 17 1 0 -3.460710 -1.127639 -0.107770 18 1 0 -2.429998 1.147890 -1.579467 19 1 0 -3.459726 1.128697 -0.102424 20 1 0 -1.239361 -2.445605 0.179626 21 1 0 -0.422811 -1.254091 2.228982 22 1 0 -0.420713 1.249279 2.230888 23 1 0 -1.236511 2.445213 0.183648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406719 0.000000 3 C 2.396479 1.383207 0.000000 4 C 2.891160 2.493164 1.489816 0.000000 5 C 2.492926 2.890721 2.522935 1.522881 0.000000 6 C 1.383194 2.396331 2.722302 2.522975 1.489821 7 O 3.314569 3.315627 3.730577 4.677689 4.677501 8 C 3.060638 2.721068 2.199071 2.740815 3.105243 9 C 2.721830 3.061315 2.938720 3.103948 2.741192 10 C 3.401075 2.892330 2.847588 3.897000 4.319524 11 O 4.272463 3.466243 3.386160 4.624175 5.305006 12 C 2.892868 3.402846 3.783530 4.318878 3.896467 13 O 3.467254 4.274737 4.853266 5.304104 4.622939 14 H 3.886213 3.359724 2.398122 2.647465 3.338377 15 H 3.360341 3.886134 3.622846 3.335251 2.646673 16 H 3.831528 3.385325 2.155072 1.122222 2.178746 17 H 3.477805 2.986278 2.114518 1.126629 2.169249 18 H 3.385642 3.832196 3.298984 2.178805 1.122200 19 H 2.984689 3.475510 3.257073 2.169163 1.126648 20 H 3.398309 2.160598 1.102219 2.210892 3.512347 21 H 2.175626 1.100842 2.166574 3.477551 3.987866 22 H 1.100840 2.175645 3.392545 3.988369 3.477375 23 H 2.160619 3.398230 3.811712 3.512250 2.210919 6 7 8 9 10 6 C 0.000000 7 O 3.728884 0.000000 8 C 2.938593 2.356605 0.000000 9 C 2.199253 2.356534 1.395654 0.000000 10 C 3.782251 1.409132 1.489113 2.323404 0.000000 11 O 4.851900 2.235268 2.504711 3.531211 1.220180 12 C 2.846466 1.409155 2.323462 1.489041 2.279212 13 O 3.384819 2.235289 3.531271 2.504666 3.407008 14 H 3.624008 3.349634 1.093024 2.230893 2.253372 15 H 2.398198 3.349963 2.231089 1.093094 3.355054 16 H 3.297704 4.978160 2.725702 3.258540 4.039283 17 H 3.258567 5.656855 3.811693 4.204389 4.849142 18 H 2.155128 4.979730 3.262534 2.727656 4.642438 19 H 2.114408 5.655755 4.205156 3.812228 5.352650 20 H 3.811720 4.117978 2.580744 3.672450 2.964393 21 H 3.392461 3.447483 3.384963 3.867674 3.074312 22 H 2.166622 3.445238 3.866473 3.385684 3.891846 23 H 1.102219 4.115268 3.672309 2.580836 4.463242 11 12 13 14 15 11 O 0.000000 12 C 3.407009 0.000000 13 O 4.439635 1.220182 0.000000 14 H 2.931724 3.354699 4.541591 0.000000 15 H 4.541963 2.253518 2.931830 2.710228 0.000000 16 H 4.718993 4.639259 5.693057 2.211263 3.328191 17 H 5.441016 5.353036 6.294191 3.647496 4.405380 18 H 5.696717 4.039735 4.717976 3.334382 2.211638 19 H 6.293781 4.848335 5.439600 4.408297 3.647718 20 H 3.117741 4.465022 5.606767 2.472850 4.400765 21 H 3.307419 3.894843 4.698512 4.035502 4.803886 22 H 4.694582 3.074647 3.308775 4.803327 4.036656 23 H 5.604817 2.962245 3.114900 4.401981 2.473604 16 17 18 19 20 16 H 0.000000 17 H 1.800623 0.000000 18 H 2.290203 2.899360 0.000000 19 H 2.900564 2.256343 1.800656 0.000000 20 H 2.493704 2.598850 4.174354 4.217252 0.000000 21 H 4.308689 3.834740 4.929767 4.509544 2.507254 22 H 4.928991 4.512276 4.308864 3.833339 4.304652 23 H 4.172683 4.218680 2.493198 2.599565 4.890821 21 22 23 21 H 0.000000 22 H 2.503371 0.000000 23 H 4.304689 2.507384 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): 1.2554229 0.8559135 0.6498992 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 468.4106176937 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=899243. SCF Done: E(RAM1) = -0.522359743131E-01 A.U. after 16 cycles Convg = 0.8280D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.61D-01 Max=4.19D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.21D-02 Max=2.95D-01 LinEq1: Iter= 2 NonCon= 72 RMS=8.05D-03 Max=1.16D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.77D-03 Max=2.59D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.47D-04 Max=4.17D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.00D-05 Max=5.04D-04 LinEq1: Iter= 6 NonCon= 72 RMS=7.90D-06 Max=6.97D-05 LinEq1: Iter= 7 NonCon= 72 RMS=1.53D-06 Max=1.68D-05 LinEq1: Iter= 8 NonCon= 39 RMS=2.81D-07 Max=2.13D-06 LinEq1: Iter= 9 NonCon= 7 RMS=3.82D-08 Max=3.62D-07 LinEq1: Iter= 10 NonCon= 0 RMS=5.78D-09 Max=7.47D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 99.88 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 -0.000235373 0.001929904 -0.000992185 2 6 -0.000272107 -0.001954545 -0.000964251 3 6 -0.006252098 -0.002209208 0.005852890 4 6 0.000183268 0.000010272 0.000161959 5 6 0.000167727 -0.000010793 0.000173073 6 6 -0.006299351 0.002246290 0.005866385 7 8 0.000600644 0.000003918 0.001054309 8 6 0.005604171 0.001713659 -0.006363394 9 6 0.005493132 -0.001669182 -0.006330377 10 6 0.000876673 -0.000032299 0.000124709 11 8 -0.000248548 -0.000122044 0.000122887 12 6 0.000867055 0.000024205 0.000161847 13 8 -0.000238769 0.000121581 0.000111460 14 1 -0.000417192 0.000011406 0.000827610 15 1 -0.000361794 -0.000062533 0.000842055 16 1 0.000204441 -0.000027760 0.000049244 17 1 -0.000112801 0.000072929 -0.000229257 18 1 0.000210233 0.000019165 0.000043701 19 1 -0.000112383 -0.000061800 -0.000238611 20 1 -0.000246147 -0.000040828 0.000143795 21 1 0.000417887 0.000144747 -0.000279410 22 1 0.000406663 -0.000145903 -0.000275919 23 1 -0.000235329 0.000038819 0.000137478 ------------------------------------------------------------------- Cartesian Forces: Max 0.006363394 RMS 0.002156186 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: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25888 NET REACTION COORDINATE UP TO THIS POINT = 0.25888 # 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 -0.930579 0.706239 1.420220 2 6 0 -0.931572 -0.709006 1.419034 3 6 0 -1.411717 -1.365731 0.310432 4 6 0 -2.482322 -0.760242 -0.528784 5 6 0 -2.482185 0.762537 -0.526492 6 6 0 -1.410150 1.365376 0.312799 7 8 0 2.074484 0.000133 0.210764 8 6 0 0.219849 -0.692788 -1.062756 9 6 0 0.219752 0.692802 -1.062702 10 6 0 1.388050 -1.139440 -0.254110 11 8 0 1.867023 -2.220004 0.047115 12 6 0 1.388015 1.139622 -0.254284 13 8 0 1.866898 2.220254 0.046848 14 1 0 -0.251494 -1.360569 -1.787645 15 1 0 -0.252222 1.360564 -1.787155 16 1 0 -2.423079 -1.142783 -1.581984 17 1 0 -3.464117 -1.126095 -0.113479 18 1 0 -2.424684 1.148231 -1.578626 19 1 0 -3.463193 1.127306 -0.108352 20 1 0 -1.245872 -2.447757 0.183386 21 1 0 -0.411543 -1.251522 2.223476 22 1 0 -0.409568 1.246693 2.225407 23 1 0 -1.242906 2.447366 0.187334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415246 0.000000 3 C 2.399205 1.375072 0.000000 4 C 2.890863 2.490270 1.488992 0.000000 5 C 2.490048 2.890485 2.525048 1.522780 0.000000 6 C 1.375075 2.399136 2.731109 2.525087 1.488988 7 O 3.315384 3.316500 3.745547 4.678631 4.678466 8 C 3.073423 2.735930 2.236181 2.755251 3.115531 9 C 2.736484 3.074024 2.963907 3.114098 2.755512 10 C 3.403814 2.892288 2.865067 3.898592 4.320929 11 O 4.274914 3.463728 3.398419 4.623783 5.304732 12 C 2.892692 3.405570 3.799237 4.320225 3.898043 13 O 3.464718 4.277253 4.866013 5.303812 4.622573 14 H 3.875984 3.342129 2.397514 2.630916 3.327772 15 H 3.342987 3.876117 3.630012 3.324855 2.630522 16 H 3.828794 3.379180 2.157266 1.122086 2.178944 17 H 3.482600 2.989371 2.109377 1.127053 2.168340 18 H 3.379465 3.829448 3.303733 2.178935 1.122075 19 H 2.987970 3.480525 3.255636 2.168342 1.127064 20 H 3.402478 2.156122 1.102009 2.209910 3.512603 21 H 2.178864 1.100855 2.161742 3.479141 3.988272 22 H 1.100849 2.178873 3.390604 3.988693 3.478951 23 H 2.156173 3.402455 3.818817 3.512510 2.209980 6 7 8 9 10 6 C 0.000000 7 O 3.743925 0.000000 8 C 2.963965 2.354074 0.000000 9 C 2.236278 2.354047 1.385590 0.000000 10 C 3.798080 1.409229 1.489329 2.318588 0.000000 11 O 4.864710 2.235806 2.505471 3.525569 1.219742 12 C 2.863962 1.409235 2.318612 1.489304 2.279062 13 O 3.397145 2.235821 3.525593 2.505455 3.406966 14 H 3.631133 3.354896 1.092502 2.227992 2.255822 15 H 2.398047 3.354999 2.227972 1.092473 3.360170 16 H 3.302588 4.974764 2.730780 3.259383 4.035835 17 H 3.256981 5.661239 3.828902 4.216669 4.854223 18 H 2.157295 4.976199 3.263284 2.732514 4.639474 19 H 2.109273 5.660232 4.217633 3.829316 5.356673 20 H 3.818863 4.125249 2.604059 3.682919 2.973321 21 H 3.390583 3.434819 3.392663 3.870129 3.064234 22 H 2.161786 3.432669 3.869079 3.393303 3.882405 23 H 1.102005 4.122448 3.682790 2.603931 4.470121 11 12 13 14 15 11 O 0.000000 12 C 3.406959 0.000000 13 O 4.440258 1.219744 0.000000 14 H 2.931397 3.360080 4.547004 0.000000 15 H 4.547110 2.255856 2.931434 2.721133 0.000000 16 H 4.713740 4.636442 5.689202 2.192147 3.319858 17 H 5.444583 5.356910 6.296307 3.630255 4.393283 18 H 5.692696 4.036165 4.712651 3.325736 2.192752 19 H 6.296019 4.853418 5.443206 4.395970 3.630857 20 H 3.124189 4.471935 5.612335 2.460838 4.401554 21 H 3.296418 3.885264 4.688521 4.015794 4.788898 22 H 4.684636 3.064579 3.297915 4.788256 4.017261 23 H 5.610318 2.971022 3.121249 4.402705 2.461951 16 17 18 19 20 16 H 0.000000 17 H 1.800151 0.000000 18 H 2.291016 2.898212 0.000000 19 H 2.899436 2.253407 1.800179 0.000000 20 H 2.491044 2.599140 4.174375 4.216953 0.000000 21 H 4.305767 3.846466 4.926209 4.517612 2.507798 22 H 4.925449 4.520042 4.305933 3.845167 4.303280 23 H 4.172825 4.218281 2.490576 2.599935 4.895125 21 22 23 21 H 0.000000 22 H 2.498217 0.000000 23 H 4.303349 2.507950 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): 1.2528365 0.8534393 0.6486038 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 468.1529778753 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=899243. SCF Done: E(RAM1) = -0.540758682843E-01 A.U. after 13 cycles Convg = 0.9960D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.61D-01 Max=4.16D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.16D-02 Max=3.66D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.92D-03 Max=1.40D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.57D-03 Max=2.12D-02 LinEq1: Iter= 4 NonCon= 72 RMS=3.92D-04 Max=3.51D-03 LinEq1: Iter= 5 NonCon= 72 RMS=6.39D-05 Max=5.23D-04 LinEq1: Iter= 6 NonCon= 72 RMS=8.95D-06 Max=9.39D-05 LinEq1: Iter= 7 NonCon= 70 RMS=1.83D-06 Max=1.78D-05 LinEq1: Iter= 8 NonCon= 35 RMS=2.40D-07 Max=1.51D-06 LinEq1: Iter= 9 NonCon= 5 RMS=3.19D-08 Max=2.82D-07 LinEq1: Iter= 10 NonCon= 0 RMS=4.76D-09 Max=5.62D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 98.38 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 -0.000344540 0.002569598 -0.001344527 2 6 -0.000348308 -0.002570060 -0.001340202 3 6 -0.010124087 -0.003581931 0.009242299 4 6 0.000029812 -0.000005139 0.000360245 5 6 0.000027978 0.000010529 0.000341696 6 6 -0.010124935 0.003584129 0.009254190 7 8 0.000994378 0.000000255 0.001957057 8 6 0.009019206 0.002639623 -0.010057802 9 6 0.008999746 -0.002647764 -0.010031481 10 6 0.001600480 0.000072532 -0.000114859 11 8 -0.000366880 -0.000318501 0.000323982 12 6 0.001581191 -0.000074365 -0.000087913 13 8 -0.000362569 0.000315598 0.000316553 14 1 -0.000613197 -0.000100181 0.001025322 15 1 -0.000616069 0.000106332 0.001014922 16 1 0.000371249 -0.000030979 0.000082070 17 1 -0.000230175 0.000118382 -0.000416162 18 1 0.000374549 0.000028501 0.000079598 19 1 -0.000231799 -0.000115572 -0.000421915 20 1 -0.000494086 -0.000151886 0.000303086 21 1 0.000675378 0.000196997 -0.000394241 22 1 0.000675793 -0.000196953 -0.000394698 23 1 -0.000493116 0.000150855 0.000302781 ------------------------------------------------------------------- Cartesian Forces: Max 0.010124935 RMS 0.003433419 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: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 0.51768 # 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 -0.931098 0.709772 1.418287 2 6 0 -0.932097 -0.712538 1.417100 3 6 0 -1.425197 -1.370363 0.322954 4 6 0 -2.482479 -0.760231 -0.528249 5 6 0 -2.482342 0.762531 -0.525978 6 6 0 -1.423628 1.370007 0.325335 7 8 0 2.075479 0.000134 0.212874 8 6 0 0.232115 -0.688781 -1.075953 9 6 0 0.231993 0.688794 -1.075882 10 6 0 1.390372 -1.139293 -0.254509 11 8 0 1.866668 -2.220377 0.047519 12 6 0 1.390315 1.139474 -0.254655 13 8 0 1.866546 2.220624 0.047247 14 1 0 -0.262612 -1.365486 -1.775804 15 1 0 -0.263321 1.365468 -1.775335 16 1 0 -2.416926 -1.143127 -1.580862 17 1 0 -3.468452 -1.124376 -0.120454 18 1 0 -2.418491 1.148544 -1.577547 19 1 0 -3.467556 1.125631 -0.115396 20 1 0 -1.254751 -2.450670 0.188995 21 1 0 -0.400492 -1.248989 2.218052 22 1 0 -0.398510 1.244153 2.219964 23 1 0 -1.251770 2.450278 0.192943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422311 0.000000 3 C 2.402259 1.368589 0.000000 4 C 2.890794 2.488040 1.488171 0.000000 5 C 2.487832 2.890440 2.527346 1.522763 0.000000 6 C 1.368590 2.402197 2.740371 2.527387 1.488166 7 O 3.316039 3.317164 3.760999 4.680000 4.679839 8 C 3.087109 2.751593 2.273362 2.770217 3.126828 9 C 2.752108 3.087685 2.990510 3.125369 2.770460 10 C 3.406832 2.893139 2.883450 3.900974 4.323025 11 O 4.276946 3.461563 3.410977 4.623702 5.304765 12 C 2.893498 3.408564 3.815759 4.322298 3.900407 13 O 3.462548 4.279292 4.879219 5.303839 4.622494 14 H 3.867271 3.327039 2.399253 2.617353 3.319296 15 H 3.327925 3.867430 3.638343 3.316396 2.616960 16 H 3.825678 3.373115 2.158629 1.122008 2.179126 17 H 3.488551 2.994459 2.105234 1.127405 2.167321 18 H 3.373408 3.826344 3.308085 2.179115 1.121998 19 H 2.993115 3.486540 3.254745 2.167325 1.127415 20 H 3.406509 2.152545 1.101844 2.208923 3.513236 21 H 2.181264 1.100866 2.157811 3.480765 3.988736 22 H 1.100863 2.181271 3.389458 3.989129 3.480591 23 H 2.152593 3.406488 3.826784 3.513137 2.208992 6 7 8 9 10 6 C 0.000000 7 O 3.759382 0.000000 8 C 2.990602 2.352375 0.000000 9 C 2.273443 2.352358 1.377576 0.000000 10 C 3.814630 1.409295 1.489728 2.314822 0.000000 11 O 4.877918 2.236428 2.505941 3.521004 1.219353 12 C 2.882327 1.409301 2.314838 1.489710 2.278767 13 O 3.409711 2.236440 3.521020 2.505930 3.406882 14 H 3.639460 3.359527 1.092005 2.225891 2.257843 15 H 2.399823 3.359627 2.225877 1.091996 3.364735 16 H 3.306973 4.970537 2.734735 3.260017 4.031717 17 H 3.256068 5.666640 3.846676 4.230098 4.860696 18 H 2.158648 4.971944 3.263904 2.736440 4.635954 19 H 2.105138 5.665663 4.231114 3.847079 5.361781 20 H 3.826837 4.134905 2.629660 3.696831 2.985477 21 H 3.389443 3.422204 3.400661 3.873635 3.054960 22 H 2.157852 3.420032 3.872594 3.401258 3.873490 23 H 1.101839 4.132093 3.696715 2.629505 4.479525 11 12 13 14 15 11 O 0.000000 12 C 3.406878 0.000000 13 O 4.441001 1.219355 0.000000 14 H 2.930730 3.364652 4.551594 0.000000 15 H 4.551695 2.257887 2.930773 2.730954 0.000000 16 H 4.707576 4.632944 5.684513 2.174515 3.311930 17 H 5.449123 5.361963 6.299155 3.616038 4.383015 18 H 5.687975 4.032013 4.706469 3.317750 2.175071 19 H 6.298909 4.859886 5.447761 4.385691 3.616634 20 H 3.133098 4.481331 5.619926 2.454058 4.405046 21 H 3.285548 3.876341 4.678683 3.997933 4.775075 22 H 4.674774 3.055255 3.287046 4.774394 3.999426 23 H 5.617902 2.983147 3.130153 4.406184 2.455191 16 17 18 19 20 16 H 0.000000 17 H 1.799681 0.000000 18 H 2.291674 2.896844 0.000000 19 H 2.898047 2.250013 1.799708 0.000000 20 H 2.488517 2.599094 4.174842 4.216526 0.000000 21 H 4.302204 3.859601 4.922099 4.526663 2.508160 22 H 4.921319 4.529021 4.302389 3.858367 4.302289 23 H 4.173312 4.217825 2.488049 2.599898 4.900951 21 22 23 21 H 0.000000 22 H 2.493143 0.000000 23 H 4.302362 2.508307 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): 1.2498942 0.8506827 0.6471796 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 467.8493465579 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=899243. SCF Done: E(RAM1) = -0.564894254102E-01 A.U. after 13 cycles Convg = 0.6730D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.60D-01 Max=4.09D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.09D-02 Max=4.27D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.64D-03 Max=1.45D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.48D-03 Max=1.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=3.19D-04 Max=2.61D-03 LinEq1: Iter= 5 NonCon= 72 RMS=5.63D-05 Max=5.64D-04 LinEq1: Iter= 6 NonCon= 72 RMS=9.00D-06 Max=8.42D-05 LinEq1: Iter= 7 NonCon= 70 RMS=1.59D-06 Max=1.21D-05 LinEq1: Iter= 8 NonCon= 33 RMS=2.28D-07 Max=2.68D-06 LinEq1: Iter= 9 NonCon= 5 RMS=3.79D-08 Max=4.25D-07 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=6.04D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 96.77 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 -0.000235890 0.002437958 -0.001204602 2 6 -0.000239795 -0.002438419 -0.001204989 3 6 -0.011939395 -0.004201048 0.010468019 4 6 -0.000358391 -0.000024351 0.000615962 5 6 -0.000358715 0.000028792 0.000597959 6 6 -0.011936093 0.004201224 0.010479494 7 8 0.001186943 0.000000729 0.002689265 8 6 0.010515630 0.002390521 -0.011773117 9 6 0.010496307 -0.002390722 -0.011760950 10 6 0.002304290 0.000168678 -0.000578116 11 8 -0.000448733 -0.000466031 0.000551958 12 6 0.002286333 -0.000169692 -0.000555709 13 8 -0.000446722 0.000463144 0.000546528 14 1 -0.000571086 -0.000147319 0.000968834 15 1 -0.000569196 0.000146077 0.000966996 16 1 0.000495607 -0.000019567 0.000109219 17 1 -0.000337621 0.000142010 -0.000577199 18 1 0.000498020 0.000017274 0.000106182 19 1 -0.000339437 -0.000138683 -0.000581841 20 1 -0.000773379 -0.000249554 0.000502789 21 1 0.000771585 0.000206999 -0.000434066 22 1 0.000772044 -0.000207523 -0.000435632 23 1 -0.000772306 0.000249505 0.000503016 ------------------------------------------------------------------- Cartesian Forces: Max 0.011939395 RMS 0.003981016 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: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 0.77647 # 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 -0.931382 0.712591 1.416843 2 6 0 -0.932385 -0.715358 1.415655 3 6 0 -1.438938 -1.375055 0.335091 4 6 0 -2.483138 -0.760242 -0.527453 5 6 0 -2.483001 0.762548 -0.525203 6 6 0 -1.437364 1.374699 0.337485 7 8 0 2.076499 0.000134 0.215372 8 6 0 0.244391 -0.685769 -1.089361 9 6 0 0.244249 0.685782 -1.089280 10 6 0 1.393287 -1.139074 -0.255463 11 8 0 1.866283 -2.220817 0.048085 12 6 0 1.393211 1.139253 -0.255585 13 8 0 1.866161 2.221062 0.047809 14 1 0 -0.271035 -1.369828 -1.766041 15 1 0 -0.271720 1.369789 -1.765587 16 1 0 -2.409787 -1.143250 -1.579507 17 1 0 -3.473807 -1.122622 -0.128805 18 1 0 -2.411323 1.148638 -1.576235 19 1 0 -3.472936 1.123924 -0.123802 20 1 0 -1.266656 -2.454408 0.196901 21 1 0 -0.389776 -1.246602 2.212723 22 1 0 -0.387785 1.241758 2.214615 23 1 0 -1.263661 2.454016 0.200854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427950 0.000000 3 C 2.405425 1.363604 0.000000 4 C 2.890929 2.486467 1.487390 0.000000 5 C 2.486274 2.890596 2.529727 1.522792 0.000000 6 C 1.363605 2.405367 2.749756 2.529770 1.487385 7 O 3.316394 3.317528 3.776741 4.681906 4.681747 8 C 3.101437 2.767812 2.310362 2.785803 3.139197 9 C 2.768299 3.101993 3.018113 3.137718 2.786031 10 C 3.410184 2.894982 2.902747 3.904377 4.326029 11 O 4.278470 3.459653 3.423765 4.624065 5.305223 12 C 2.895304 3.411894 3.832977 4.325283 3.903795 13 O 3.460634 4.280821 4.892675 5.304291 4.622858 14 H 3.860477 3.314952 2.403909 2.607507 3.313533 15 H 3.315859 3.860650 3.648207 3.310646 2.607116 16 H 3.822033 3.367017 2.159158 1.122004 2.179216 17 H 3.495848 3.001674 2.102287 1.127681 2.166262 18 H 3.367325 3.822715 3.311756 2.179203 1.121995 19 H 3.000379 3.493892 3.254632 2.166268 1.127691 20 H 3.410359 2.149743 1.101717 2.207875 3.514218 21 H 2.182934 1.100891 2.154703 3.482423 3.989299 22 H 1.100888 2.182940 3.388988 3.989667 3.482265 23 H 2.149791 3.410340 3.835431 3.514116 2.207943 6 7 8 9 10 6 C 0.000000 7 O 3.775125 0.000000 8 C 3.018230 2.351470 0.000000 9 C 2.310430 2.351461 1.371551 0.000000 10 C 3.831869 1.409347 1.490246 2.312063 0.000000 11 O 4.891377 2.237141 2.506130 3.517514 1.219030 12 C 2.901606 1.409353 2.312072 1.490233 2.278327 13 O 3.422502 2.237150 3.517522 2.506123 3.406772 14 H 3.649325 3.363586 1.091557 2.224648 2.259438 15 H 2.404508 3.363671 2.224628 1.091550 3.368548 16 H 3.310669 4.965448 2.737552 3.260305 4.026969 17 H 3.255938 5.673176 3.865036 4.244618 4.868769 18 H 2.159172 4.966836 3.264187 2.739239 4.631752 19 H 2.102196 5.672227 4.245681 3.865434 5.368297 20 H 3.835487 4.147505 2.658160 3.714551 3.001672 21 H 3.388978 3.409732 3.408880 3.878056 3.046772 22 H 2.154740 3.407534 3.877017 3.409442 3.865470 23 H 1.101711 4.144684 3.714448 2.657986 4.491980 11 12 13 14 15 11 O 0.000000 12 C 3.406770 0.000000 13 O 4.441879 1.219033 0.000000 14 H 2.929737 3.368483 4.555453 0.000000 15 H 4.555536 2.259479 2.929779 2.739617 0.000000 16 H 4.700529 4.628755 5.678951 2.158794 3.304742 17 H 5.454711 5.368427 6.302910 3.605468 4.375445 18 H 5.682390 4.027243 4.699413 3.310519 2.159320 19 H 6.302705 4.867955 5.453358 4.378118 3.606062 20 H 3.145158 4.493777 5.629990 2.453714 4.411999 21 H 3.274837 3.868319 4.669133 3.982443 4.763023 22 H 4.665200 3.047021 3.276333 4.762313 3.983951 23 H 5.627961 2.999317 3.142209 4.413136 2.454869 16 17 18 19 20 16 H 0.000000 17 H 1.799195 0.000000 18 H 2.291892 2.895263 0.000000 19 H 2.896453 2.246551 1.799220 0.000000 20 H 2.486263 2.598317 4.175669 4.216038 0.000000 21 H 4.297922 3.874192 4.917320 4.537027 2.508237 22 H 4.916514 4.539321 4.298130 3.873013 4.301770 23 H 4.174160 4.217317 2.485797 2.599124 4.908427 21 22 23 21 H 0.000000 22 H 2.488361 0.000000 23 H 4.301844 2.508378 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): 1.2466673 0.8476367 0.6456210 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 467.4999186900 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=899243. SCF Done: E(RAM1) = -0.590936798144E-01 A.U. after 13 cycles Convg = 0.5359D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.01D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.02D-02 Max=4.68D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.32D-03 Max=1.37D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.33D-03 Max=1.62D-02 LinEq1: Iter= 4 NonCon= 72 RMS=2.43D-04 Max=2.57D-03 LinEq1: Iter= 5 NonCon= 72 RMS=4.82D-05 Max=4.92D-04 LinEq1: Iter= 6 NonCon= 72 RMS=7.89D-06 Max=6.51D-05 LinEq1: Iter= 7 NonCon= 66 RMS=1.41D-06 Max=1.14D-05 LinEq1: Iter= 8 NonCon= 29 RMS=2.27D-07 Max=3.08D-06 LinEq1: Iter= 9 NonCon= 2 RMS=3.83D-08 Max=3.50D-07 LinEq1: Iter= 10 NonCon= 0 RMS=5.85D-09 Max=6.18D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 95.29 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 -0.000076814 0.001967987 -0.000918545 2 6 -0.000079988 -0.001968918 -0.000919006 3 6 -0.012308284 -0.004194837 0.010408036 4 6 -0.000851303 -0.000041274 0.000852183 5 6 -0.000850839 0.000045556 0.000835179 6 6 -0.012303038 0.004194269 0.010419041 7 8 0.001207695 0.000001044 0.003193526 8 6 0.010739707 0.001797104 -0.012053269 9 6 0.010725265 -0.001797958 -0.012045100 10 6 0.002878287 0.000235544 -0.001132101 11 8 -0.000480243 -0.000551271 0.000770013 12 6 0.002862142 -0.000236174 -0.001113648 13 8 -0.000479921 0.000548993 0.000766445 14 1 -0.000394736 -0.000146996 0.000767964 15 1 -0.000393659 0.000146027 0.000766550 16 1 0.000572693 0.000001516 0.000132333 17 1 -0.000411188 0.000140541 -0.000687602 18 1 0.000574540 -0.000003667 0.000129183 19 1 -0.000412920 -0.000136960 -0.000691416 20 1 -0.001015134 -0.000319492 0.000685320 21 1 0.000755523 0.000190965 -0.000424692 22 1 0.000756174 -0.000191501 -0.000426281 23 1 -0.001013960 0.000319502 0.000685886 ------------------------------------------------------------------- Cartesian Forces: Max 0.012308284 RMS 0.004057207 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: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 1.03527 # 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 -0.931467 0.714789 1.415772 2 6 0 -0.932473 -0.717557 1.414584 3 6 0 -1.452793 -1.379601 0.346848 4 6 0 -2.484369 -0.760266 -0.526394 5 6 0 -2.484231 0.762577 -0.524162 6 6 0 -1.451212 1.379243 0.349253 7 8 0 2.077504 0.000135 0.218244 8 6 0 0.256626 -0.683552 -1.102801 9 6 0 0.256470 0.683564 -1.102713 10 6 0 1.396820 -1.138797 -0.257049 11 8 0 1.865883 -2.221308 0.048830 12 6 0 1.396727 1.138976 -0.257153 13 8 0 1.865761 2.221551 0.048552 14 1 0 -0.276539 -1.373562 -1.758738 15 1 0 -0.277209 1.373505 -1.758296 16 1 0 -2.401762 -1.143099 -1.577893 17 1 0 -3.480070 -1.121014 -0.138400 18 1 0 -2.403277 1.148461 -1.574665 19 1 0 -3.479224 1.122367 -0.133444 20 1 0 -1.281649 -2.458852 0.207153 21 1 0 -0.379649 -1.244437 2.207572 22 1 0 -0.377648 1.239586 2.209443 23 1 0 -1.278637 2.458461 0.211115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432347 0.000000 3 C 2.408495 1.359815 0.000000 4 C 2.891246 2.485477 1.486699 0.000000 5 C 2.485298 2.890932 2.532083 1.522845 0.000000 6 C 1.359815 2.408441 2.758845 2.532128 1.486694 7 O 3.316430 3.317570 3.792520 4.684376 4.684219 8 C 3.116108 2.784302 2.346929 2.801996 3.152524 9 C 2.784768 3.116650 3.046219 3.151029 2.802214 10 C 3.413947 2.897829 2.922837 3.908895 4.330027 11 O 4.279528 3.457940 3.436698 4.624955 5.306164 12 C 2.898120 3.415640 3.850690 4.329263 3.908299 13 O 3.458917 4.281882 4.906126 5.305226 4.623747 14 H 3.855860 3.306141 2.411866 2.601790 3.310766 15 H 3.307063 3.856044 3.659674 3.307887 2.601396 16 H 3.817793 3.360776 2.158958 1.122067 2.179163 17 H 3.504427 3.010779 2.100520 1.127874 2.165277 18 H 3.361103 3.818494 3.314623 2.179148 1.122059 19 H 3.009527 3.502520 3.255295 2.165284 1.127883 20 H 3.413999 2.147539 1.101630 2.206767 3.515484 21 H 2.184037 1.100930 2.152255 3.484083 3.989955 22 H 1.100927 2.184042 3.389002 3.990299 3.483939 23 H 2.147584 3.413980 3.844408 3.515383 2.206833 6 7 8 9 10 6 C 0.000000 7 O 3.790902 0.000000 8 C 3.046358 2.351209 0.000000 9 C 2.346988 2.351205 1.367115 0.000000 10 C 3.849600 1.409398 1.490835 2.310096 0.000000 11 O 4.904828 2.237922 2.506124 3.514902 1.218774 12 C 2.921680 1.409404 2.310100 1.490825 2.277774 13 O 3.435436 2.237927 3.514904 2.506119 3.406646 14 H 3.660795 3.367050 1.091162 2.224014 2.260601 15 H 2.412484 3.367125 2.223991 1.091156 3.371614 16 H 3.313555 4.959528 2.739329 3.260167 4.021676 17 H 3.256587 5.680739 3.883856 4.260062 4.878366 18 H 2.158969 4.960904 3.264048 2.741007 4.626921 19 H 2.100431 5.679816 4.261170 3.884255 5.376239 20 H 3.844466 4.163009 2.689602 3.735818 3.021957 21 H 3.388996 3.397645 3.417310 3.883274 3.039961 22 H 2.152290 3.395421 3.882232 3.417842 3.858631 23 H 1.101624 4.160180 3.735726 2.689416 4.507496 11 12 13 14 15 11 O 0.000000 12 C 3.406647 0.000000 13 O 4.442858 1.218776 0.000000 14 H 2.928472 3.371562 4.558573 0.000000 15 H 4.558643 2.260641 2.928515 2.747067 0.000000 16 H 4.692713 4.623932 5.672561 2.145318 3.298419 17 H 5.461219 5.376319 6.307583 3.598873 4.370927 18 H 5.675985 4.021935 4.691593 3.304163 2.145817 19 H 6.307420 4.877548 5.459871 4.373606 3.599460 20 H 3.160451 4.509284 5.642474 2.460249 4.422538 21 H 3.264484 3.861482 4.660076 3.969751 4.753127 22 H 4.656121 3.040169 3.265975 4.752392 3.971269 23 H 5.640441 3.019584 3.157498 4.423678 2.461415 16 17 18 19 20 16 H 0.000000 17 H 1.798714 0.000000 18 H 2.291563 2.893589 0.000000 19 H 2.894770 2.243387 1.798739 0.000000 20 H 2.484401 2.596589 4.176797 4.215504 0.000000 21 H 4.292896 3.889914 4.911858 4.548569 2.508004 22 H 4.911022 4.550805 4.293129 3.888783 4.301724 23 H 4.175308 4.216766 2.483934 2.597393 4.917316 21 22 23 21 H 0.000000 22 H 2.484024 0.000000 23 H 4.301799 2.508138 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): 1.2432633 0.8443248 0.6439449 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 467.1117458703 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=899243. SCF Done: E(RAM1) = -0.616635860486E-01 A.U. after 13 cycles Convg = 0.3898D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.58D-01 Max=3.93D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.95D-02 Max=4.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.01D-03 Max=1.26D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.18D-03 Max=1.40D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.77D-04 Max=2.52D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.92D-05 Max=3.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.67D-06 Max=5.62D-05 LinEq1: Iter= 7 NonCon= 64 RMS=1.29D-06 Max=1.32D-05 LinEq1: Iter= 8 NonCon= 28 RMS=2.21D-07 Max=2.95D-06 LinEq1: Iter= 9 NonCon= 2 RMS=3.55D-08 Max=2.60D-07 LinEq1: Iter= 10 NonCon= 0 RMS=5.14D-09 Max=5.47D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 94.00 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 0.000056328 0.001460453 -0.000664275 2 6 0.000053623 -0.001462053 -0.000664005 3 6 -0.011826740 -0.003786253 0.009710102 4 6 -0.001326749 -0.000047053 0.001029330 5 6 -0.001325962 0.000051457 0.001013759 6 6 -0.011821133 0.003785438 0.009719707 7 8 0.001115109 0.000001192 0.003449146 8 6 0.010276785 0.001242094 -0.011474116 9 6 0.010265792 -0.001243617 -0.011468276 10 6 0.003277032 0.000263011 -0.001636957 11 8 -0.000461242 -0.000571920 0.000944828 12 6 0.003262965 -0.000263435 -0.001622018 13 8 -0.000462313 0.000570333 0.000942867 14 1 -0.000189483 -0.000126845 0.000520498 15 1 -0.000188652 0.000125885 0.000519325 16 1 0.000603179 0.000024807 0.000151427 17 1 -0.000445013 0.000118843 -0.000740763 18 1 0.000604647 -0.000026778 0.000148290 19 1 -0.000446652 -0.000115149 -0.000743915 20 1 -0.001186870 -0.000349371 0.000819883 21 1 0.000675191 0.000161048 -0.000387014 22 1 0.000675818 -0.000161538 -0.000388492 23 1 -0.001185658 0.000349450 0.000820668 ------------------------------------------------------------------- Cartesian Forces: Max 0.011826740 RMS 0.003875829 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: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 1.29407 # 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 -0.931400 0.716483 1.414958 2 6 0 -0.932410 -0.719253 1.413770 3 6 0 -1.466651 -1.383822 0.358236 4 6 0 -2.486203 -0.760289 -0.525085 5 6 0 -2.486064 0.762605 -0.522872 6 6 0 -1.465063 1.383463 0.360652 7 8 0 2.078465 0.000137 0.221424 8 6 0 0.268801 -0.681919 -1.116118 9 6 0 0.268634 0.681929 -1.116024 10 6 0 1.400952 -1.138489 -0.259272 11 8 0 1.865498 -2.221825 0.049755 12 6 0 1.400843 1.138668 -0.259359 13 8 0 1.865375 2.222067 0.049475 14 1 0 -0.279214 -1.376683 -1.753994 15 1 0 -0.279871 1.376609 -1.753564 16 1 0 -2.393063 -1.142658 -1.575999 17 1 0 -3.487050 -1.119719 -0.148964 18 1 0 -2.394559 1.147994 -1.572818 19 1 0 -3.486227 1.121125 -0.144047 20 1 0 -1.299513 -2.463786 0.219577 21 1 0 -0.370342 -1.242559 2.202682 22 1 0 -0.368331 1.237700 2.204534 23 1 0 -1.296484 2.463397 0.223551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435737 0.000000 3 C 2.411314 1.356915 0.000000 4 C 2.891719 2.484979 1.486115 0.000000 5 C 2.484813 2.891423 2.534306 1.522896 0.000000 6 C 1.356915 2.411264 2.767287 2.534351 1.486110 7 O 3.316167 3.317315 3.808137 4.687400 4.687245 8 C 3.130871 2.800828 2.382894 2.818778 3.166682 9 C 2.801275 3.131401 3.074408 3.165174 2.818989 10 C 3.418163 2.901622 2.943578 3.914546 4.335037 11 O 4.280196 3.456378 3.449728 4.626428 5.307619 12 C 2.901885 3.419839 3.868708 4.334256 3.913938 13 O 3.457351 4.282553 4.919367 5.306675 4.625217 14 H 3.853433 3.300547 2.423133 2.600184 3.310952 15 H 3.301482 3.853628 3.672618 3.308080 2.599787 16 H 3.812964 3.354326 2.158163 1.122186 2.178934 17 H 3.514091 3.021373 2.099766 1.127985 2.164468 18 H 3.354674 3.813686 3.316637 2.178919 1.122178 19 H 3.020161 3.512232 3.256646 2.164477 1.127994 20 H 3.417391 2.145754 1.101582 2.205597 3.516921 21 H 2.184752 1.100977 2.150309 3.485709 3.990690 22 H 1.100974 2.184756 3.389322 3.991011 3.485578 23 H 2.145797 3.417372 3.853335 3.516822 2.205661 6 7 8 9 10 6 C 0.000000 7 O 3.806517 0.000000 8 C 3.074564 2.351404 0.000000 9 C 2.382945 2.351404 1.363848 0.000000 10 C 3.867635 1.409454 1.491444 2.308699 0.000000 11 O 4.918069 2.238736 2.505995 3.512949 1.218572 12 C 2.942407 1.409460 2.308699 1.491437 2.277157 13 O 3.448464 2.238739 3.512946 2.505992 3.406516 14 H 3.673742 3.369950 1.090827 2.223742 2.261391 15 H 2.423765 3.370016 2.223717 1.090823 3.373988 16 H 3.315584 4.952906 2.740309 3.259651 4.016011 17 H 3.257923 5.689132 3.903008 4.276248 4.889283 18 H 2.158174 4.954274 3.263533 2.741983 4.621614 19 H 2.099678 5.688232 4.277398 3.903410 5.385505 20 H 3.853393 4.181107 2.723737 3.760111 3.046017 21 H 3.389319 3.386197 3.425968 3.889184 3.034722 22 H 2.150342 3.383948 3.888137 3.426473 3.853179 23 H 1.101577 4.178270 3.760032 2.723542 4.525800 11 12 13 14 15 11 O 0.000000 12 C 3.406519 0.000000 13 O 4.443893 1.218574 0.000000 14 H 2.927041 3.373947 4.561006 0.000000 15 H 4.561063 2.261430 2.927086 2.753292 0.000000 16 H 4.684338 4.618627 5.665496 2.134200 3.292995 17 H 5.468446 5.385536 6.313110 3.596159 4.369483 18 H 5.668908 4.016259 4.683215 3.298713 2.134676 19 H 6.312990 4.888462 5.467099 4.372174 3.596740 20 H 3.178786 4.527580 5.657091 2.473415 4.436394 21 H 3.254695 3.856033 4.651706 3.959997 4.745536 22 H 4.647729 3.034890 3.256179 4.744775 3.961523 23 H 5.655055 3.043630 3.175830 4.437537 2.474589 16 17 18 19 20 16 H 0.000000 17 H 1.798266 0.000000 18 H 2.290655 2.891957 0.000000 19 H 2.893131 2.240849 1.798290 0.000000 20 H 2.483007 2.593772 4.178129 4.214918 0.000000 21 H 4.287168 3.906302 4.905772 4.561017 2.507481 22 H 4.904904 4.563199 4.287428 3.905215 4.302111 23 H 4.176661 4.216166 2.482537 2.594570 4.927185 21 22 23 21 H 0.000000 22 H 2.480261 0.000000 23 H 4.302186 2.507608 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): 1.2397894 0.8407781 0.6421705 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 466.6936246859 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=899243. SCF Done: E(RAM1) = -0.640859770770E-01 A.U. after 13 cycles Convg = 0.3009D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.57D-01 Max=3.86D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.90D-02 Max=5.08D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.72D-03 Max=1.14D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.13D-03 Max=1.22D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.74D-04 Max=2.46D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=2.75D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.32D-06 Max=4.72D-05 LinEq1: Iter= 7 NonCon= 66 RMS=1.19D-06 Max=1.36D-05 LinEq1: Iter= 8 NonCon= 26 RMS=2.11D-07 Max=2.59D-06 LinEq1: Iter= 9 NonCon= 2 RMS=3.21D-08 Max=2.52D-07 LinEq1: Iter= 10 NonCon= 0 RMS=4.50D-09 Max=4.53D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 92.91 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 0.000135301 0.001041816 -0.000489908 2 6 0.000133007 -0.001043919 -0.000488805 3 6 -0.010936057 -0.003191178 0.008762438 4 6 -0.001714645 -0.000041608 0.001135770 5 6 -0.001713742 0.000046234 0.001121745 6 6 -0.010930778 0.003190253 0.008770294 7 8 0.000972652 0.000001187 0.003470231 8 6 0.009514440 0.000838499 -0.010478407 9 6 0.009506163 -0.000840741 -0.010474165 10 6 0.003492124 0.000255592 -0.002000479 11 8 -0.000393442 -0.000541121 0.001058832 12 6 0.003480201 -0.000255946 -0.001988666 13 8 -0.000395711 0.000540187 0.001058248 14 1 -0.000013139 -0.000100568 0.000291922 15 1 -0.000012473 0.000099696 0.000290849 16 1 0.000593197 0.000044378 0.000166315 17 1 -0.000444922 0.000087305 -0.000741924 18 1 0.000594412 -0.000046132 0.000163310 19 1 -0.000446431 -0.000083664 -0.000744548 20 1 -0.001278425 -0.000340953 0.000894999 21 1 0.000567507 0.000126412 -0.000336326 22 1 0.000568043 -0.000126819 -0.000337630 23 1 -0.001277282 0.000341093 0.000895909 ------------------------------------------------------------------- Cartesian Forces: Max 0.010936057 RMS 0.003577428 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: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 1.55289 # 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 -0.931239 0.717789 1.414305 2 6 0 -0.932252 -0.720561 1.413119 3 6 0 -1.480450 -1.387607 0.369276 4 6 0 -2.488637 -0.760299 -0.523554 5 6 0 -2.488497 0.762621 -0.521358 6 6 0 -1.478856 1.387247 0.371701 7 8 0 2.079372 0.000138 0.224811 8 6 0 0.280931 -0.680694 -1.129212 9 6 0 0.280754 0.680701 -1.129114 10 6 0 1.405622 -1.138174 -0.262062 11 8 0 1.865170 -2.222345 0.050845 12 6 0 1.405498 1.138353 -0.262135 13 8 0 1.865044 2.222586 0.050565 14 1 0 -0.279376 -1.379215 -1.751657 15 1 0 -0.280021 1.379124 -1.751240 16 1 0 -2.383979 -1.141958 -1.573811 17 1 0 -3.494534 -1.118825 -0.160138 18 1 0 -2.385458 1.147270 -1.570677 19 1 0 -3.493735 1.120287 -0.155257 20 1 0 -1.319811 -2.468948 0.233821 21 1 0 -0.362010 -1.241003 2.198117 22 1 0 -0.359990 1.236138 2.199951 23 1 0 -1.316766 2.468561 0.237810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438350 0.000000 3 C 2.413796 1.354652 0.000000 4 C 2.892323 2.484878 1.485632 0.000000 5 C 2.484725 2.892047 2.536311 1.522922 0.000000 6 C 1.354652 2.413749 2.774856 2.536355 1.485627 7 O 3.315675 3.316830 3.823485 4.690952 4.690798 8 C 3.145566 2.817242 2.418193 2.836137 3.181569 9 C 2.817673 3.146087 3.102404 3.180049 2.836341 10 C 3.422824 2.906250 2.964829 3.921278 4.341016 11 O 4.280574 3.454955 3.462854 4.628515 5.309601 12 C 2.906487 3.424487 3.886882 4.340220 3.920660 13 O 3.455923 4.282935 4.932282 5.308650 4.627301 14 H 3.853007 3.297860 2.437418 2.602332 3.313807 15 H 3.298807 3.853214 3.686790 3.310942 2.601933 16 H 3.807617 3.347662 2.156918 1.122345 2.178532 17 H 3.524557 3.032992 2.099776 1.128024 2.163892 18 H 3.348033 3.808364 3.317840 2.178516 1.122337 19 H 3.031818 3.522744 3.258526 2.163902 1.128033 20 H 3.420500 2.144249 1.101567 2.204371 3.518403 21 H 2.185234 1.101025 2.148734 3.487279 3.991492 22 H 1.101023 2.185237 3.389815 3.991789 3.487160 23 H 2.144289 3.420482 3.861879 3.518309 2.204432 6 7 8 9 10 6 C 0.000000 7 O 3.821863 0.000000 8 C 3.102575 2.351871 0.000000 9 C 2.418239 2.351873 1.361394 0.000000 10 C 3.885823 1.409517 1.492034 2.307685 0.000000 11 O 4.930985 2.239548 2.505800 3.511460 1.218410 12 C 2.963646 1.409523 2.307684 1.492028 2.276527 13 O 3.461587 2.239548 3.511456 2.505799 3.406394 14 H 3.687915 3.372348 1.090556 2.223636 2.261904 15 H 2.438063 3.372405 2.223609 1.090553 3.375772 16 H 3.316798 4.945799 2.740836 3.258933 4.010209 17 H 3.259786 5.698130 3.922397 4.293018 4.901254 18 H 2.156930 4.947160 3.262817 2.742508 4.616060 19 H 2.099688 5.697255 4.294209 3.922806 5.395902 20 H 3.861936 4.201299 2.760089 3.786778 3.073247 21 H 3.389814 3.375606 3.434885 3.895709 3.031101 22 H 2.148765 3.373332 3.894657 3.435365 3.849189 23 H 1.101562 4.198456 3.786712 2.759890 4.546405 11 12 13 14 15 11 O 0.000000 12 C 3.406398 0.000000 13 O 4.444932 1.218411 0.000000 14 H 2.925570 3.375740 4.562840 0.000000 15 H 4.562887 2.261941 2.925617 2.758339 0.000000 16 H 4.675683 4.613074 5.657999 2.125388 3.288461 17 H 5.476194 5.395884 6.319375 3.596940 4.370863 18 H 5.661402 4.010450 4.674558 3.294156 2.125847 19 H 6.319299 4.900433 5.474846 4.373570 3.597516 20 H 3.199750 4.548176 5.673392 2.492418 4.453010 21 H 3.245634 3.852046 4.644157 3.953055 4.740170 22 H 4.640162 3.031234 3.247109 4.739386 3.954586 23 H 5.671355 3.070850 3.196792 4.454159 2.493598 16 17 18 19 20 16 H 0.000000 17 H 1.797871 0.000000 18 H 2.289231 2.890476 0.000000 19 H 2.891645 2.239117 1.797894 0.000000 20 H 2.482114 2.589875 4.179575 4.214254 0.000000 21 H 4.280842 3.922882 4.899183 4.574031 2.506729 22 H 4.898281 4.576159 4.281127 3.921834 4.302858 23 H 4.178129 4.215492 2.481640 2.590664 4.937511 21 22 23 21 H 0.000000 22 H 2.477143 0.000000 23 H 4.302932 2.506846 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): 1.2363327 0.8370257 0.6403129 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 466.2538068171 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=899243. SCF Done: E(RAM1) = -0.663139054645E-01 A.U. after 12 cycles Convg = 0.9327D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.56D-01 Max=3.80D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.86D-02 Max=5.15D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.47D-03 Max=1.03D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.11D-03 Max=1.15D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.71D-04 Max=2.40D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.78D-05 Max=1.59D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.49D-06 Max=3.48D-05 LinEq1: Iter= 7 NonCon= 64 RMS=9.79D-07 Max=1.13D-05 LinEq1: Iter= 8 NonCon= 24 RMS=1.95D-07 Max=2.11D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.88D-08 Max=2.25D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.94D-09 Max=3.47D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 91.99 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 0.000155942 0.000733657 -0.000383101 2 6 0.000154033 -0.000736037 -0.000381378 3 6 -0.009912134 -0.002569118 0.007771576 4 6 -0.001991809 -0.000029937 0.001179884 5 6 -0.001990880 0.000034748 0.001167400 6 6 -0.009907441 0.002568179 0.007777738 7 8 0.000833033 0.000001081 0.003299929 8 6 0.008672646 0.000572203 -0.009354931 9 6 0.008666473 -0.000575000 -0.009352007 10 6 0.003542614 0.000224574 -0.002189845 11 8 -0.000282775 -0.000478078 0.001110252 12 6 0.003532745 -0.000224952 -0.002180769 13 8 -0.000286083 0.000477667 0.001110799 14 1 0.000115435 -0.000074582 0.000111098 15 1 0.000115999 0.000073807 0.000110089 16 1 0.000552675 0.000056966 0.000176813 17 1 -0.000422574 0.000056253 -0.000703799 18 1 0.000553717 -0.000058494 0.000174032 19 1 -0.000423925 -0.000052802 -0.000706012 20 1 -0.001296823 -0.000304473 0.000914616 21 1 0.000457260 0.000093362 -0.000283420 22 1 0.000457696 -0.000093682 -0.000284537 23 1 -0.001295825 0.000304658 0.000915573 ------------------------------------------------------------------- Cartesian Forces: Max 0.009912134 RMS 0.003243339 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: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 1.81173 # 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 -0.931053 0.718802 1.413749 2 6 0 -0.932068 -0.721577 1.412566 3 6 0 -1.494176 -1.390913 0.379993 4 6 0 -2.491647 -0.760290 -0.521827 5 6 0 -2.491505 0.762619 -0.519648 6 6 0 -1.492575 1.390552 0.382426 7 8 0 2.080242 0.000139 0.228282 8 6 0 0.293056 -0.679747 -1.142042 9 6 0 0.292870 0.679749 -1.141941 10 6 0 1.410742 -1.137874 -0.265298 11 8 0 1.864951 -2.222845 0.052073 12 6 0 1.410606 1.138052 -0.265360 13 8 0 1.864820 2.223086 0.051794 14 1 0 -0.277424 -1.381203 -1.751438 15 1 0 -0.278058 1.381097 -1.751036 16 1 0 -2.374822 -1.141064 -1.571319 17 1 0 -3.502346 -1.118331 -0.171558 18 1 0 -2.376285 1.146354 -1.568232 19 1 0 -3.501572 1.119852 -0.166709 20 1 0 -1.341986 -2.474088 0.249451 21 1 0 -0.354708 -1.239771 2.193900 22 1 0 -0.352680 1.234902 2.195717 23 1 0 -1.338924 2.473704 0.253457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440380 0.000000 3 C 2.415917 1.352842 0.000000 4 C 2.893029 2.485087 1.485231 0.000000 5 C 2.484946 2.892772 2.538055 1.522910 0.000000 6 C 1.352842 2.415874 2.781467 2.538097 1.485227 7 O 3.315072 3.316235 3.838554 4.695006 4.694853 8 C 3.160134 2.833496 2.452864 2.854071 3.197119 9 C 2.833913 3.160648 3.130089 3.195589 2.854271 10 C 3.427893 2.911579 2.986465 3.928997 4.347885 11 O 4.280780 3.453702 3.476114 4.631239 5.312115 12 C 2.911793 3.429545 3.905112 4.347074 3.928369 13 O 3.454663 4.283144 4.944852 5.311156 4.630020 14 H 3.854303 3.297663 2.454297 2.607730 3.318950 15 H 3.298620 3.854522 3.701927 3.316092 2.607331 16 H 3.801868 3.340820 2.155361 1.122529 2.177989 17 H 3.535506 3.045191 2.100300 1.128005 2.163548 18 H 3.341213 3.802642 3.318346 2.177972 1.122522 19 H 3.044052 3.533740 3.260746 2.163559 1.128014 20 H 3.423302 2.142933 1.101576 2.203110 3.519827 21 H 2.185593 1.101069 2.147438 3.488779 3.992344 22 H 1.101067 2.185595 3.390394 3.992619 3.488672 23 H 2.142969 3.423286 3.869803 3.519737 2.203167 6 7 8 9 10 6 C 0.000000 7 O 3.836930 0.000000 8 C 3.130274 2.352460 0.000000 9 C 2.452906 2.352462 1.359496 0.000000 10 C 3.904067 1.409583 1.492576 2.306923 0.000000 11 O 4.943556 2.240325 2.505578 3.510294 1.218274 12 C 2.985271 1.409589 2.306921 1.492571 2.275927 13 O 3.474843 2.240323 3.510289 2.505578 3.406287 14 H 3.703051 3.374312 1.090345 2.223566 2.262239 15 H 2.454954 3.374362 2.223538 1.090341 3.377081 16 H 3.317312 4.938472 2.741289 3.258268 4.004522 17 H 3.261989 5.707551 3.941988 4.310267 4.914021 18 H 2.155375 4.939828 3.262156 2.742961 4.610521 19 H 2.100213 5.706699 4.311499 3.942405 5.407206 20 H 3.869858 4.223019 2.798084 3.815156 3.102893 21 H 3.390395 3.366008 3.444087 3.902787 3.029002 22 H 2.147466 3.363711 3.901729 3.444545 3.846599 23 H 1.101571 4.220172 3.815104 2.797884 4.568727 11 12 13 14 15 11 O 0.000000 12 C 3.406292 0.000000 13 O 4.445931 1.218276 0.000000 14 H 2.924173 3.377058 4.564182 0.000000 15 H 4.564218 2.262275 2.924221 2.762300 0.000000 16 H 4.667047 4.607534 5.650361 2.118770 3.284816 17 H 5.484327 5.407140 6.326249 3.600728 4.374691 18 H 5.653757 4.004758 4.665920 3.290490 2.119216 19 H 6.326219 4.913202 5.482977 4.377415 3.601302 20 H 3.222813 4.570487 5.690880 2.516196 4.471727 21 H 3.237397 3.849459 4.637489 3.948628 4.736807 22 H 4.633477 3.029101 3.238861 4.736000 3.950164 23 H 5.688843 3.100491 3.219853 4.472884 2.517382 16 17 18 19 20 16 H 0.000000 17 H 1.797543 0.000000 18 H 2.287421 2.889206 0.000000 19 H 2.890369 2.238188 1.797565 0.000000 20 H 2.481715 2.585050 4.181070 4.213479 0.000000 21 H 4.274048 3.939260 4.892239 4.587270 2.505821 22 H 4.891302 4.589345 4.274357 3.938250 4.303868 23 H 4.179646 4.214706 2.481235 2.585827 4.947794 21 22 23 21 H 0.000000 22 H 2.474675 0.000000 23 H 4.303940 2.505929 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): 1.2329516 0.8330888 0.6383800 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 465.7984997002 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=899243. SCF Done: E(RAM1) = -0.683358339063E-01 A.U. after 12 cycles Convg = 0.7508D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.55D-01 Max=3.75D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.83D-02 Max=5.17D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.24D-03 Max=9.25D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.10D-03 Max=1.11D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.68D-04 Max=2.33D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.72D-05 Max=1.50D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.16D-06 Max=3.36D-05 LinEq1: Iter= 7 NonCon= 64 RMS=7.29D-07 Max=8.08D-06 LinEq1: Iter= 8 NonCon= 22 RMS=1.44D-07 Max=1.18D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.49D-08 Max=2.43D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.45D-09 Max=2.80D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 91.21 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 0.000122463 0.000518299 -0.000318723 2 6 0.000120913 -0.000520742 -0.000316665 3 6 -0.008901319 -0.002010450 0.006836992 4 6 -0.002165267 -0.000017879 0.001180145 5 6 -0.002164335 0.000022767 0.001169149 6 6 -0.008897247 0.002009593 0.006841733 7 8 0.000728901 0.000000925 0.002996369 8 6 0.007858821 0.000400443 -0.008263801 9 6 0.007854311 -0.000403587 -0.008262084 10 6 0.003463695 0.000182189 -0.002219844 11 8 -0.000140000 -0.000400000 0.001108151 12 6 0.003455685 -0.000182629 -0.002213114 13 8 -0.000144207 0.000399931 0.001109583 14 1 0.000199836 -0.000051736 -0.000019075 15 1 0.000200333 0.000051055 -0.000020037 16 1 0.000493043 0.000062050 0.000182992 17 1 -0.000389359 0.000031911 -0.000641248 18 1 0.000493968 -0.000063365 0.000180490 19 1 -0.000390536 -0.000028738 -0.000643140 20 1 -0.001258510 -0.000253155 0.000891157 21 1 0.000358080 0.000065694 -0.000235097 22 1 0.000358418 -0.000065936 -0.000236030 23 1 -0.001257689 0.000253358 0.000892099 ------------------------------------------------------------------- Cartesian Forces: Max 0.008901319 RMS 0.002915372 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: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25886 NET REACTION COORDINATE UP TO THIS POINT = 2.07059 # 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 -0.930924 0.719597 1.413249 2 6 0 -0.931941 -0.722377 1.412069 3 6 0 -1.507841 -1.393753 0.390417 4 6 0 -2.495198 -0.760261 -0.519924 5 6 0 -2.495054 0.762597 -0.517762 6 6 0 -1.506234 1.393391 0.392857 7 8 0 2.081112 0.000140 0.231718 8 6 0 0.305225 -0.678991 -1.154615 9 6 0 0.305033 0.678989 -1.154512 10 6 0 1.416217 -1.137605 -0.268840 11 8 0 1.864895 -2.223308 0.053411 12 6 0 1.416069 1.137782 -0.268892 13 8 0 1.864759 2.223549 0.053134 14 1 0 -0.273725 -1.382708 -1.753030 15 1 0 -0.274348 1.382587 -1.752644 16 1 0 -2.365881 -1.140058 -1.568516 17 1 0 -3.510371 -1.118170 -0.182907 18 1 0 -2.367328 1.145327 -1.565476 19 1 0 -3.509620 1.119749 -0.178089 20 1 0 -1.365462 -2.479009 0.266027 21 1 0 -0.348410 -1.238832 2.190016 22 1 0 -0.346377 1.233958 2.191818 23 1 0 -1.362385 2.478628 0.270052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441974 0.000000 3 C 2.417699 1.351362 0.000000 4 C 2.893802 2.485519 1.484893 0.000000 5 C 2.485389 2.893565 2.539534 1.522860 0.000000 6 C 1.351362 2.417659 2.787146 2.539573 1.484888 7 O 3.314513 3.315683 3.853402 4.699552 4.699400 8 C 3.174592 2.849619 2.487009 2.872595 3.213304 9 C 2.850023 3.175101 3.157464 3.211765 2.872791 10 C 3.433321 2.917485 3.008379 3.937588 4.355546 11 O 4.280940 3.452686 3.489568 4.634612 5.315170 12 C 2.917680 3.434964 3.923342 4.354721 3.936952 13 O 3.453640 4.283306 4.957123 5.314201 4.633387 14 H 3.857061 3.299567 2.473364 2.615900 3.326037 15 H 3.300534 3.857293 3.717833 3.323187 2.615503 16 H 3.795833 3.333847 2.153605 1.122727 2.177354 17 H 3.546639 3.057597 2.101137 1.127944 2.163396 18 H 3.334263 3.796634 3.318308 2.177337 1.122720 19 H 3.056493 3.544920 3.263129 2.163410 1.127953 20 H 3.425788 2.141754 1.101601 2.201844 3.521125 21 H 2.185894 1.101107 2.146354 3.490201 3.993228 22 H 1.101105 2.185895 3.391004 3.993480 3.490103 23 H 2.141787 3.425773 3.876982 3.521041 2.201897 6 7 8 9 10 6 C 0.000000 7 O 3.851775 0.000000 8 C 3.157661 2.353065 0.000000 9 C 2.487048 2.353067 1.357980 0.000000 10 C 3.922309 1.409648 1.493060 2.306330 0.000000 11 O 4.955830 2.241041 2.505356 3.509355 1.218158 12 C 3.007176 1.409654 2.306327 1.493055 2.275388 13 O 3.488291 2.241037 3.509351 2.505358 3.406202 14 H 3.718956 3.375908 1.090184 2.223461 2.262476 15 H 2.474033 3.375951 2.223432 1.090181 3.378025 16 H 3.317279 4.931191 2.742026 3.257931 3.999179 17 H 3.264354 5.717274 3.961801 4.327945 4.927376 18 H 2.153622 4.932543 3.261822 2.743697 4.605242 19 H 2.101050 5.716446 4.329216 3.962227 5.419202 20 H 3.877033 4.245731 2.837161 3.844663 3.134197 21 H 3.391008 3.357464 3.453580 3.910357 3.028223 22 H 2.146380 3.355146 3.909293 3.454019 3.845242 23 H 1.101596 4.242882 3.844627 2.836964 4.592187 11 12 13 14 15 11 O 0.000000 12 C 3.406208 0.000000 13 O 4.446857 1.218159 0.000000 14 H 2.922932 3.378008 4.565132 0.000000 15 H 4.565159 2.262511 2.922983 2.765295 0.000000 16 H 4.658707 4.602253 5.642864 2.114247 3.282096 17 H 5.492783 5.419090 6.333627 3.607097 4.380606 18 H 5.646256 3.999410 4.657576 3.287751 2.114684 19 H 6.333643 4.926559 5.491428 4.383349 3.607671 20 H 3.247429 4.593935 5.709090 2.543690 4.491936 21 H 3.230015 3.848106 4.631681 3.946377 4.735176 22 H 4.627656 3.028293 3.231467 4.734347 3.947918 23 H 5.707055 3.131795 3.244469 4.493101 2.544883 16 17 18 19 20 16 H 0.000000 17 H 1.797290 0.000000 18 H 2.285388 2.888160 0.000000 19 H 2.889318 2.237925 1.797312 0.000000 20 H 2.481769 2.579546 4.182577 4.212566 0.000000 21 H 4.266909 3.955164 4.885076 4.600442 2.504829 22 H 4.884103 4.602465 4.267242 3.954188 4.305035 23 H 4.181176 4.213784 2.481283 2.580310 4.957640 21 22 23 21 H 0.000000 22 H 2.472792 0.000000 23 H 4.305104 2.504927 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): 1.2296784 0.8289786 0.6363726 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 465.3315284010 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=899243. SCF Done: E(RAM1) = -0.701579604104E-01 A.U. after 12 cycles Convg = 0.5585D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.55D-01 Max=3.71D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.80D-02 Max=5.15D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.03D-03 Max=8.36D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.08D-03 Max=1.08D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.65D-04 Max=2.27D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.94D-05 Max=1.68D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.11D-06 Max=4.96D-05 LinEq1: Iter= 7 NonCon= 62 RMS=1.07D-06 Max=1.28D-05 LinEq1: Iter= 8 NonCon= 22 RMS=1.76D-07 Max=1.54D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.33D-08 Max=1.94D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.05D-09 Max=2.68D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 90.54 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 0.000042839 0.000370782 -0.000275826 2 6 0.000041616 -0.000373112 -0.000273702 3 6 -0.007967581 -0.001550665 0.005998393 4 6 -0.002255497 -0.000009238 0.001156062 5 6 -0.002254546 0.000014068 0.001146476 6 6 -0.007964092 0.001549965 0.006002071 7 8 0.000672459 0.000000756 0.002618659 8 6 0.007116113 0.000287697 -0.007276956 9 6 0.007112924 -0.000290991 -0.007276325 10 6 0.003296455 0.000138126 -0.002131597 11 8 0.000020785 -0.000318637 0.001066371 12 6 0.003290059 -0.000138642 -0.002126835 13 8 0.000015825 0.000318748 0.001068446 14 1 0.000251677 -0.000033172 -0.000108171 15 1 0.000252130 0.000032572 -0.000109098 16 1 0.000424971 0.000061161 0.000185340 17 1 -0.000353363 0.000015791 -0.000567336 18 1 0.000425810 -0.000062290 0.000183142 19 1 -0.000354366 -0.000012941 -0.000568978 20 1 -0.001182597 -0.000198552 0.000839280 21 1 0.000275037 0.000044776 -0.000194408 22 1 0.000275290 -0.000044954 -0.000195175 23 1 -0.001181948 0.000198753 0.000840167 ------------------------------------------------------------------- Cartesian Forces: Max 0.007967581 RMS 0.002612303 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: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25888 NET REACTION COORDINATE UP TO THIS POINT = 2.32947 # 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 -0.930943 0.720229 1.412789 2 6 0 -0.931963 -0.723013 1.411613 3 6 0 -1.521465 -1.396175 0.400580 4 6 0 -2.499257 -0.760217 -0.517853 5 6 0 -2.499112 0.762562 -0.515708 6 6 0 -1.519853 1.395811 0.403026 7 8 0 2.082039 0.000141 0.235012 8 6 0 0.317488 -0.678372 -1.166960 9 6 0 0.317291 0.678364 -1.166856 10 6 0 1.421958 -1.137375 -0.272557 11 8 0 1.865057 -2.223719 0.054825 12 6 0 1.421800 1.137551 -0.272601 13 8 0 1.864913 2.223960 0.054551 14 1 0 -0.268547 -1.383792 -1.756188 15 1 0 -0.269158 1.383657 -1.755820 16 1 0 -2.357382 -1.139014 -1.565399 17 1 0 -3.518544 -1.118250 -0.193939 18 1 0 -2.358813 1.144263 -1.562404 19 1 0 -3.517814 1.119887 -0.189151 20 1 0 -1.389721 -2.483582 0.283164 21 1 0 -0.343050 -1.238132 2.186428 22 1 0 -0.341011 1.233254 2.188215 23 1 0 -1.386631 2.483205 0.287209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443242 0.000000 3 C 2.419184 1.350129 0.000000 4 C 2.894600 2.486088 1.484601 0.000000 5 C 2.485970 2.894383 2.540772 1.522780 0.000000 6 C 1.350129 2.419148 2.791988 2.540809 1.484596 7 O 3.314174 3.315351 3.868120 4.704597 4.704446 8 C 3.189008 2.865686 2.520748 2.891728 3.230117 9 C 2.866080 3.189514 3.184587 3.228570 2.891922 10 C 3.439074 2.923879 3.030484 3.946942 4.363906 11 O 4.281181 3.452001 3.503271 4.638646 5.318774 12 C 2.924056 3.440709 3.941542 4.363068 3.946298 13 O 3.452946 4.283548 4.969173 5.317795 4.637413 14 H 3.861099 3.303288 2.494314 2.626478 3.334824 15 H 3.304267 3.861347 3.734408 3.331981 2.626087 16 H 3.789606 3.326782 2.151735 1.122928 2.176678 17 H 3.557704 3.069921 2.102147 1.127854 2.163384 18 H 3.327220 3.790435 3.317874 2.176662 1.122921 19 H 3.068850 3.556030 3.265542 2.163399 1.127863 20 H 3.427963 2.140687 1.101633 2.200610 3.522271 21 H 2.186163 1.101138 2.145435 3.491528 3.994110 22 H 1.101136 2.186164 3.391609 3.994341 3.491440 23 H 2.140717 3.427950 3.883378 3.522194 2.200660 6 7 8 9 10 6 C 0.000000 7 O 3.866491 0.000000 8 C 3.184794 2.353624 0.000000 9 C 2.520786 2.353627 1.356736 0.000000 10 C 3.940520 1.409708 1.493484 2.305855 0.000000 11 O 4.967883 2.241674 2.505160 3.508585 1.218055 12 C 3.029273 1.409713 2.305853 1.493481 2.274926 13 O 3.501986 2.241670 3.508582 2.505162 3.406139 14 H 3.735528 3.377189 1.090066 2.223287 2.262673 15 H 2.494995 3.377226 2.223258 1.090064 3.378690 16 H 3.316849 4.924187 2.743333 3.258155 3.994353 17 H 3.266747 5.727245 3.981884 4.346035 4.941165 18 H 2.151754 4.925534 3.262048 2.745005 4.600414 19 H 2.102060 5.726439 4.347343 3.982321 5.431716 20 H 3.883425 4.268995 2.876839 3.874836 3.166487 21 H 3.391614 3.349986 3.463358 3.918357 3.028533 22 H 2.145459 3.347648 3.917287 3.463780 3.844911 23 H 1.101629 4.266147 3.874816 2.876649 4.616288 11 12 13 14 15 11 O 0.000000 12 C 3.406145 0.000000 13 O 4.447680 1.218057 0.000000 14 H 2.921901 3.378679 4.565776 0.000000 15 H 4.565793 2.262707 2.921953 2.767450 0.000000 16 H 4.650882 4.597422 5.635744 2.111765 3.280367 17 H 5.501555 5.431559 6.341430 3.615745 4.388339 18 H 5.639132 3.994580 4.649747 3.286005 2.112197 19 H 6.341492 4.940351 5.500193 4.391099 3.616323 20 H 3.273110 4.618023 5.727640 2.574010 4.513165 21 H 3.223485 3.847778 4.626671 3.946009 4.735035 22 H 4.622635 3.028578 3.224923 4.734184 3.947556 23 H 5.725610 3.164088 3.270150 4.514338 2.575212 16 17 18 19 20 16 H 0.000000 17 H 1.797117 0.000000 18 H 2.283279 2.887324 0.000000 19 H 2.888476 2.238143 1.797137 0.000000 20 H 2.482220 2.573644 4.184079 4.211514 0.000000 21 H 4.259526 3.970426 4.877791 4.613324 2.503813 22 H 4.876784 4.615295 4.259881 3.969484 4.306261 23 H 4.182700 4.212723 2.481727 2.574392 4.966789 21 22 23 21 H 0.000000 22 H 2.471387 0.000000 23 H 4.306326 2.503902 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): 1.2265257 0.8246994 0.6342870 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 464.8547613069 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=899243. SCF Done: E(RAM1) = -0.717949877830E-01 A.U. after 12 cycles Convg = 0.5152D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=3.67D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.78D-02 Max=5.10D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.85D-03 Max=7.58D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.06D-03 Max=1.05D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.63D-04 Max=2.22D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.32D-05 Max=1.76D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.03D-06 Max=5.67D-05 LinEq1: Iter= 7 NonCon= 58 RMS=1.11D-06 Max=1.33D-05 LinEq1: Iter= 8 NonCon= 20 RMS=1.67D-07 Max=1.31D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.11D-08 Max=1.65D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.70D-09 Max=2.33D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 89.96 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 -0.000072093 0.000269981 -0.000240144 2 6 -0.000073037 -0.000272070 -0.000238156 3 6 -0.007130955 -0.001191682 0.005264579 4 6 -0.002285041 -0.000005037 0.001122442 5 6 -0.002284056 0.000009680 0.001114179 6 6 -0.007127990 0.001191185 0.005267531 7 8 0.000660416 0.000000602 0.002217110 8 6 0.006455783 0.000211081 -0.006415640 9 6 0.006453658 -0.000214382 -0.006415962 10 6 0.003079966 0.000098622 -0.001972805 11 8 0.000184973 -0.000240924 0.000998877 12 6 0.003074905 -0.000099206 -0.001969645 13 8 0.000179419 0.000241078 0.001001377 14 1 0.000282342 -0.000019063 -0.000168226 15 1 0.000282768 0.000018535 -0.000169126 16 1 0.000356668 0.000056680 0.000184559 17 1 -0.000319069 0.000006442 -0.000491652 18 1 0.000357439 -0.000057651 0.000182659 19 1 -0.000319907 -0.000003921 -0.000493087 20 1 -0.001086295 -0.000148287 0.000771977 21 1 0.000207861 0.000030245 -0.000161507 22 1 0.000208042 -0.000030375 -0.000162125 23 1 -0.001085795 0.000148468 0.000772785 ------------------------------------------------------------------- Cartesian Forces: Max 0.007130955 RMS 0.002341044 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: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25888 NET REACTION COORDINATE UP TO THIS POINT = 2.58835 # 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 -0.931210 0.720737 1.412371 2 6 0 -0.932232 -0.723525 1.411199 3 6 0 -1.535061 -1.398240 0.410503 4 6 0 -2.503795 -0.760165 -0.515613 5 6 0 -2.503648 0.762519 -0.513484 6 6 0 -1.533443 1.397875 0.412955 7 8 0 2.083082 0.000142 0.238083 8 6 0 0.329883 -0.677854 -1.179112 9 6 0 0.329683 0.677840 -1.179011 10 6 0 1.427892 -1.137186 -0.276342 11 8 0 1.865479 -2.224069 0.056287 12 6 0 1.427725 1.137362 -0.276381 13 8 0 1.865327 2.224310 0.056017 14 1 0 -0.262061 -1.384518 -1.760742 15 1 0 -0.262660 1.384369 -1.760394 16 1 0 -2.349483 -1.137982 -1.561967 17 1 0 -3.526834 -1.118487 -0.204483 18 1 0 -2.350897 1.143213 -1.559017 19 1 0 -3.526125 1.120182 -0.199724 20 1 0 -1.414330 -2.487737 0.300545 21 1 0 -0.338559 -1.237609 2.183099 22 1 0 -0.336516 1.232729 2.184873 23 1 0 -1.411228 2.487365 0.304609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444262 0.000000 3 C 2.420421 1.349087 0.000000 4 C 2.895379 2.486717 1.484344 0.000000 5 C 2.486609 2.895182 2.541809 1.522685 0.000000 6 C 1.349087 2.420390 2.796117 2.541841 1.484339 7 O 3.314237 3.315420 3.882803 4.710155 4.710006 8 C 3.203467 2.881793 2.554183 2.911483 3.247558 9 C 2.882178 3.203972 3.211531 3.246005 2.911676 10 C 3.445141 2.930715 3.052703 3.956963 4.372885 11 O 4.281625 3.451754 3.517263 4.643344 5.322933 12 C 2.930876 3.446769 3.959695 4.372035 3.956313 13 O 3.452687 4.283991 4.981081 5.321943 4.642102 14 H 3.866331 3.308663 2.516948 2.639230 3.345166 15 H 3.309654 3.866593 3.751628 3.342333 2.638846 16 H 3.783256 3.319653 2.149804 1.123127 2.176003 17 H 3.568505 3.081945 2.103243 1.127744 2.163464 18 H 3.320112 3.784112 3.317165 2.175986 1.123121 19 H 3.080907 3.566876 3.267898 2.163480 1.127753 20 H 3.429850 2.139724 1.101667 2.199444 3.523268 21 H 2.186407 1.101163 2.144648 3.492742 3.994957 22 H 1.101161 2.186407 3.392181 3.995166 3.492662 23 H 2.139750 3.429838 3.889020 3.523197 2.199489 6 7 8 9 10 6 C 0.000000 7 O 3.881172 0.000000 8 C 3.211746 2.354108 0.000000 9 C 2.554221 2.354111 1.355694 0.000000 10 C 3.958683 1.409759 1.493856 2.305471 0.000000 11 O 4.979796 2.242211 2.505004 3.507949 1.217964 12 C 3.051486 1.409764 2.305469 1.493853 2.274548 13 O 3.515969 2.242206 3.507947 2.505009 3.406093 14 H 3.752744 3.378206 1.089984 2.223037 2.262865 15 H 2.517641 3.378239 2.223007 1.089982 3.379145 16 H 3.316144 4.917635 2.745414 3.259110 3.990163 17 H 3.269085 5.737452 4.002290 4.364541 4.955283 18 H 2.149827 4.918978 3.263004 2.747086 4.596164 19 H 2.103156 5.736668 4.365882 4.002739 5.444618 20 H 3.889063 4.292474 2.916735 3.905323 3.199221 21 H 3.392188 3.343570 3.473414 3.926738 3.029733 22 H 2.144669 3.341215 3.925661 3.473822 3.845414 23 H 1.101664 4.289628 3.905318 2.916553 4.640634 11 12 13 14 15 11 O 0.000000 12 C 3.406099 0.000000 13 O 4.448378 1.217966 0.000000 14 H 2.921107 3.379139 4.566184 0.000000 15 H 4.566194 2.262898 2.921161 2.768887 0.000000 16 H 4.643731 4.593171 5.629166 2.111309 3.279704 17 H 5.510658 5.444417 6.349611 3.626494 4.397725 18 H 5.632550 3.990385 4.642591 3.285324 2.111739 19 H 6.349720 4.954472 5.509288 4.400502 3.627077 20 H 3.299445 4.642355 5.746245 2.606477 4.535088 21 H 3.217797 3.848284 4.622389 3.947318 4.736208 22 H 4.618345 3.029755 3.219220 4.735336 3.948871 23 H 5.744222 3.196828 3.296484 4.536270 2.607690 16 17 18 19 20 16 H 0.000000 17 H 1.797025 0.000000 18 H 2.281198 2.886673 0.000000 19 H 2.887819 2.238674 1.797044 0.000000 20 H 2.483003 2.567600 4.185562 4.210347 0.000000 21 H 4.251972 3.984951 4.870446 4.625753 2.502821 22 H 4.869407 4.627674 4.252347 3.984040 4.307464 23 H 4.184206 4.211548 2.482504 2.568332 4.975105 21 22 23 21 H 0.000000 22 H 2.470339 0.000000 23 H 4.307525 2.502901 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): 1.2234944 0.8202520 0.6321178 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 464.3688097911 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=899243. SCF Done: E(RAM1) = -0.732653910962E-01 A.U. after 12 cycles Convg = 0.4422D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=3.64D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.77D-02 Max=5.03D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.68D-03 Max=6.89D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.04D-03 Max=1.01D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.61D-04 Max=2.17D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.45D-05 Max=2.13D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.35D-06 Max=6.49D-05 LinEq1: Iter= 7 NonCon= 58 RMS=1.11D-06 Max=1.26D-05 LinEq1: Iter= 8 NonCon= 20 RMS=1.58D-07 Max=1.29D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.93D-08 Max=1.56D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.42D-09 Max=1.83D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 89.46 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 -0.000209913 0.000200590 -0.000202595 2 6 -0.000210613 -0.000202366 -0.000200880 3 6 -0.006391792 -0.000919462 0.004630490 4 6 -0.002272912 -0.000004378 0.001087498 5 6 -0.002271891 0.000008742 0.001080450 6 6 -0.006389281 0.000919170 0.004632976 7 8 0.000681032 0.000000477 0.001828590 8 6 0.005875614 0.000157178 -0.005676915 9 6 0.005874361 -0.000160397 -0.005678047 10 6 0.002846052 0.000066640 -0.001784811 11 8 0.000340051 -0.000170713 0.000917133 12 6 0.002842079 -0.000067278 -0.001782905 13 8 0.000334067 0.000170831 0.000919867 14 1 0.000300081 -0.000009010 -0.000208936 15 1 0.000300492 0.000008544 -0.000209812 16 1 0.000293309 0.000050766 0.000181394 17 1 -0.000288356 0.000001531 -0.000420206 18 1 0.000294022 -0.000051604 0.000179771 19 1 -0.000289045 0.000000678 -0.000421463 20 1 -0.000982774 -0.000106031 0.000698989 21 1 0.000153845 0.000020813 -0.000134908 22 1 0.000153965 -0.000020908 -0.000135395 23 1 -0.000982395 0.000106188 0.000699716 ------------------------------------------------------------------- Cartesian Forces: Max 0.006391792 RMS 0.002102901 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: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25889 NET REACTION COORDINATE UP TO THIS POINT = 2.84724 # 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 -0.931819 0.721149 1.412015 2 6 0 -0.932842 -0.723941 1.410846 3 6 0 -1.548627 -1.400008 0.420201 4 6 0 -2.508781 -0.760111 -0.513199 5 6 0 -2.508631 0.762474 -0.511084 6 6 0 -1.547004 1.399643 0.422657 7 8 0 2.084292 0.000142 0.240872 8 6 0 0.342431 -0.677415 -1.191104 9 6 0 0.342229 0.677394 -1.191006 10 6 0 1.433965 -1.137037 -0.280123 11 8 0 1.866194 -2.224348 0.057768 12 6 0 1.433790 1.137211 -0.280160 13 8 0 1.866032 2.224589 0.057503 14 1 0 -0.254369 -1.384944 -1.766587 15 1 0 -0.254956 1.384781 -1.766261 16 1 0 -2.342279 -1.136991 -1.558230 17 1 0 -3.535227 -1.118822 -0.214428 18 1 0 -2.343676 1.142205 -1.555321 19 1 0 -3.534536 1.120571 -0.209696 20 1 0 -1.438946 -2.491453 0.317920 21 1 0 -0.334894 -1.237209 2.180012 22 1 0 -0.332847 1.232326 2.181776 23 1 0 -1.435833 2.491085 0.322005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445091 0.000000 3 C 2.421457 1.348197 0.000000 4 C 2.896098 2.487335 1.484115 0.000000 5 C 2.487238 2.895920 2.542681 1.522586 0.000000 6 C 1.348197 2.421429 2.799653 2.542711 1.484110 7 O 3.314868 3.316057 3.897522 4.716240 4.716092 8 C 3.218062 2.898038 2.587382 2.931860 3.265618 9 C 2.898418 3.218567 3.238352 3.264062 2.932053 10 C 3.451539 2.937992 3.074974 3.967574 4.382414 11 O 4.282384 3.452049 3.531557 4.648699 5.327645 12 C 2.938140 3.453163 3.977788 4.381552 3.966918 13 O 3.452970 4.284747 4.992910 5.326643 4.647445 14 H 3.872735 3.315619 2.541136 2.654010 3.356991 15 H 3.316623 3.873014 3.769515 3.354169 2.653637 16 H 3.776829 3.312482 2.147848 1.123322 2.175352 17 H 3.578902 3.093518 2.104376 1.127621 2.163603 18 H 3.312961 3.777711 3.316269 2.175336 1.123315 19 H 3.092510 3.577316 3.270157 2.163620 1.127630 20 H 3.431477 2.138861 1.101700 2.198374 3.524133 21 H 2.186620 1.101183 2.143965 3.493822 3.995731 22 H 1.101181 2.186620 3.392705 3.995920 3.493750 23 H 2.138884 3.431467 3.893966 3.524068 2.198415 6 7 8 9 10 6 C 0.000000 7 O 3.895890 0.000000 8 C 3.238574 2.354510 0.000000 9 C 2.587422 2.354512 1.354809 0.000000 10 C 3.976786 1.409801 1.494183 2.305158 0.000000 11 O 4.991631 2.242644 2.504903 3.507422 1.217883 12 C 3.073753 1.409805 2.305157 1.494181 2.274248 13 O 3.530254 2.242638 3.507422 2.504908 3.406054 14 H 3.770626 3.379007 1.089930 2.222714 2.263074 15 H 2.541844 3.379036 2.222685 1.089929 3.379441 16 H 3.315251 4.911657 2.748393 3.260894 3.986675 17 H 3.271325 5.747901 4.023054 4.383464 4.969659 18 H 2.147873 4.912994 3.264788 2.750065 4.592564 19 H 2.104290 5.747138 4.384837 4.023516 5.457816 20 H 3.894005 4.315923 2.956551 3.935865 3.231984 21 H 3.392712 3.338228 3.483757 3.935475 3.031693 22 H 2.143984 3.335858 3.934390 3.484154 3.846616 23 H 1.101697 4.313080 3.935876 2.956380 4.664930 11 12 13 14 15 11 O 0.000000 12 C 3.406060 0.000000 13 O 4.448938 1.217884 0.000000 14 H 2.920559 3.379439 4.566414 0.000000 15 H 4.566418 2.263106 2.920613 2.769724 0.000000 16 H 4.637353 4.589570 5.623229 2.112880 3.280172 17 H 5.520111 5.457575 6.358140 3.639237 4.408672 18 H 5.626610 3.986892 4.636205 3.285775 2.113313 19 H 6.358295 4.968854 5.518731 4.411463 3.639828 20 H 3.326106 4.666638 5.764699 2.640598 4.557502 21 H 3.212966 3.849488 4.618784 3.950184 4.738596 22 H 4.614736 3.031696 3.214372 4.737703 3.951746 23 H 5.762683 3.229600 3.323145 4.558692 2.641824 16 17 18 19 20 16 H 0.000000 17 H 1.797014 0.000000 18 H 2.279199 2.886179 0.000000 19 H 2.887319 2.239398 1.797032 0.000000 20 H 2.484052 2.561621 4.187008 4.209108 0.000000 21 H 4.244301 3.998686 4.863078 4.637623 2.501888 22 H 4.862008 4.639495 4.244696 3.997804 4.308589 23 H 4.185674 4.210301 2.483547 2.562336 4.982540 21 22 23 21 H 0.000000 22 H 2.469537 0.000000 23 H 4.308647 2.501959 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): 1.2205775 0.8156374 0.6298606 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 463.8736638493 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=899243. SCF Done: E(RAM1) = -0.745888173133E-01 A.U. after 12 cycles Convg = 0.4365D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=3.61D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.75D-02 Max=4.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.53D-03 Max=6.28D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.03D-03 Max=9.83D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.59D-04 Max=2.12D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.60D-05 Max=2.24D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.45D-06 Max=6.93D-05 LinEq1: Iter= 7 NonCon= 56 RMS=1.09D-06 Max=1.18D-05 LinEq1: Iter= 8 NonCon= 21 RMS=1.49D-07 Max=1.26D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.79D-08 Max=1.45D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.20D-09 Max=1.57D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 89.02 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 -0.000358476 0.000152102 -0.000157731 2 6 -0.000358966 -0.000153543 -0.000156361 3 6 -0.005743270 -0.000715239 0.004086226 4 6 -0.002233044 -0.000005736 0.001053914 5 6 -0.002232001 0.000009772 0.001047959 6 6 -0.005741161 0.000715136 0.004088438 7 8 0.000720223 0.000000373 0.001476044 8 6 0.005368818 0.000118166 -0.005048800 9 6 0.005368268 -0.000121248 -0.005050569 10 6 0.002617123 0.000042601 -0.001596898 11 8 0.000477081 -0.000110074 0.000829172 12 6 0.002614018 -0.000043270 -0.001595958 13 8 0.000470826 0.000110114 0.000831990 14 1 0.000310020 -0.000002303 -0.000236654 15 1 0.000310428 0.000001893 -0.000237508 16 1 0.000237429 0.000044829 0.000176494 17 1 -0.000261619 -0.000000918 -0.000356096 18 1 0.000238087 -0.000045555 0.000175119 19 1 -0.000262182 0.000002842 -0.000357198 20 1 -0.000880815 -0.000072618 0.000626733 21 1 0.000109841 0.000014969 -0.000112662 22 1 0.000109909 -0.000015039 -0.000113033 23 1 -0.000880534 0.000072747 0.000627380 ------------------------------------------------------------------- Cartesian Forces: Max 0.005743270 RMS 0.001896564 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: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25889 NET REACTION COORDINATE UP TO THIS POINT = 3.10613 # 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 -0.932855 0.721486 1.411754 2 6 0 -0.933879 -0.724281 1.410588 3 6 0 -1.562148 -1.401531 0.429678 4 6 0 -2.514181 -0.760060 -0.510606 5 6 0 -2.514028 0.762432 -0.508505 6 6 0 -1.560520 1.401166 0.432140 7 8 0 2.085711 0.000143 0.243347 8 6 0 0.355142 -0.677040 -1.202956 9 6 0 0.354939 0.677011 -1.202863 10 6 0 1.440143 -1.136922 -0.283863 11 8 0 1.867218 -2.224555 0.059243 12 6 0 1.439961 1.137094 -0.283898 13 8 0 1.867044 2.224796 0.058983 14 1 0 -0.245539 -1.385123 -1.773644 15 1 0 -0.246112 1.384947 -1.773342 16 1 0 -2.335817 -1.136050 -1.554203 17 1 0 -3.543709 -1.119215 -0.223711 18 1 0 -2.337196 1.141247 -1.551334 19 1 0 -3.543036 1.121018 -0.219005 20 1 0 -1.463307 -2.494732 0.335100 21 1 0 -0.332041 -1.236888 2.177181 22 1 0 -0.329993 1.232002 2.178935 23 1 0 -1.460185 2.494369 0.339205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445768 0.000000 3 C 2.422330 1.347432 0.000000 4 C 2.896729 2.487895 1.483909 0.000000 5 C 2.487807 2.896568 2.543423 1.522493 0.000000 6 C 1.347432 2.422306 2.802698 2.543449 1.483904 7 O 3.316211 3.317403 3.912324 4.722855 4.722708 8 C 3.232881 2.914518 2.620378 2.952838 3.284277 9 C 2.914895 3.233388 3.265080 3.282718 2.953033 10 C 3.458311 2.945745 3.097242 3.978708 4.392435 11 O 4.283556 3.452984 3.546144 4.654689 5.332893 12 C 2.945882 3.459930 3.995806 4.391563 3.978046 13 O 3.453891 4.285914 5.004699 5.331878 4.653423 14 H 3.880331 3.324133 2.566779 2.670712 3.370254 15 H 3.325151 3.880628 3.788100 3.367446 2.670352 16 H 3.770364 3.305294 2.145887 1.123511 2.174736 17 H 3.588800 3.104532 2.105518 1.127488 2.163780 18 H 3.305793 3.771270 3.315242 2.174720 1.123504 19 H 3.103554 3.587256 3.272302 2.163799 1.127498 20 H 3.432874 2.138098 1.101728 2.197417 3.524884 21 H 2.186798 1.101199 2.143370 3.494753 3.996405 22 H 1.101198 2.186797 3.393170 3.996576 3.494688 23 H 2.138119 3.432866 3.898284 3.524826 2.197454 6 7 8 9 10 6 C 0.000000 7 O 3.910692 0.000000 8 C 3.265308 2.354833 0.000000 9 C 2.620423 2.354835 1.354050 0.000000 10 C 3.994813 1.409831 1.494474 2.304904 0.000000 11 O 5.003428 2.242970 2.504860 3.506991 1.217810 12 C 3.096019 1.409836 2.304904 1.494472 2.274015 13 O 3.544828 2.242964 3.506991 2.504867 3.406014 14 H 3.789203 3.379637 1.089901 2.222332 2.263311 15 H 2.567505 3.379662 2.222304 1.089900 3.379619 16 H 3.314228 4.906326 2.752331 3.263556 3.983923 17 H 3.273453 5.758600 4.044191 4.402797 4.984247 18 H 2.145915 4.907658 3.267448 2.754004 4.589644 19 H 2.105432 5.757858 4.404198 4.044667 5.471250 20 H 3.898319 4.339165 2.996061 3.966271 3.264474 21 H 3.393178 3.333989 3.494421 3.944572 3.034364 22 H 2.143387 3.331607 3.943481 3.494811 3.848449 23 H 1.101725 4.336327 3.966296 2.995904 4.688965 11 12 13 14 15 11 O 0.000000 12 C 3.406020 0.000000 13 O 4.449351 1.217811 0.000000 14 H 2.920251 3.379620 4.566514 0.000000 15 H 4.566512 2.263342 2.920306 2.770070 0.000000 16 H 4.631798 4.586650 5.617980 2.116472 3.281816 17 H 5.529916 5.470971 6.366991 3.653892 4.421123 18 H 5.621359 3.984135 4.630641 3.287400 2.116911 19 H 6.367192 4.983446 5.528524 4.423927 3.654495 20 H 3.352833 4.690659 5.782856 2.676004 4.580284 21 H 3.209033 3.851323 4.615841 3.954551 4.742154 22 H 4.611791 3.034352 3.210422 4.741241 3.956124 23 H 5.780851 3.262101 3.349873 4.581480 2.677246 16 17 18 19 20 16 H 0.000000 17 H 1.797080 0.000000 18 H 2.277299 2.885818 0.000000 19 H 2.886951 2.240238 1.797098 0.000000 20 H 2.485309 2.555854 4.188396 4.207844 0.000000 21 H 4.236569 4.011600 4.855718 4.648862 2.501039 22 H 4.854619 4.650688 4.236981 4.010746 4.309603 23 H 4.187084 4.209031 2.484799 2.556553 4.989104 21 22 23 21 H 0.000000 22 H 2.468891 0.000000 23 H 4.309657 2.501102 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): 1.2177633 0.8108593 0.6275141 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 463.3691339674 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=899243. SCF Done: E(RAM1) = -0.757845099930E-01 A.U. after 12 cycles Convg = 0.4492D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=3.58D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.74D-02 Max=4.84D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.39D-03 Max=5.74D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.01D-03 Max=9.54D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.57D-04 Max=2.07D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.74D-05 Max=2.26D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.49D-06 Max=7.15D-05 LinEq1: Iter= 7 NonCon= 56 RMS=1.07D-06 Max=1.09D-05 LinEq1: Iter= 8 NonCon= 20 RMS=1.42D-07 Max=1.21D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.69D-08 Max=1.31D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.49D-09 Max=2.45D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 88.64 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 -0.000507649 0.000117508 -0.000102890 2 6 -0.000507962 -0.000118640 -0.000101881 3 6 -0.005176544 -0.000561380 0.003620981 4 6 -0.002174810 -0.000007757 0.001021290 5 6 -0.002173773 0.000011453 0.001016298 6 6 -0.005174804 0.000561433 0.003623046 7 8 0.000765500 0.000000295 0.001170564 8 6 0.004927641 0.000089330 -0.004517209 9 6 0.004927656 -0.000092245 -0.004519455 10 6 0.002406300 0.000025531 -0.001426014 11 8 0.000591086 -0.000059966 0.000739872 12 6 0.002403889 -0.000026215 -0.001425786 13 8 0.000584704 0.000059920 0.000742646 14 1 0.000315110 0.000001860 -0.000255155 15 1 0.000315522 -0.000002223 -0.000255984 16 1 0.000189712 0.000039505 0.000170358 17 1 -0.000238573 -0.000002145 -0.000300430 18 1 0.000190318 -0.000040135 0.000169198 19 1 -0.000239031 0.000003819 -0.000301392 20 1 -0.000785498 -0.000047307 0.000558925 21 1 0.000073237 0.000011407 -0.000093105 22 1 0.000073262 -0.000011458 -0.000093376 23 1 -0.000785294 0.000047411 0.000559501 ------------------------------------------------------------------- Cartesian Forces: Max 0.005176544 RMS 0.001719411 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: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25888 NET REACTION COORDINATE UP TO THIS POINT = 3.36501 # 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 -0.934389 0.721763 1.411637 2 6 0 -0.935414 -0.724561 1.410473 3 6 0 -1.575598 -1.402848 0.438937 4 6 0 -2.519956 -0.760014 -0.507840 5 6 0 -2.519800 0.762396 -0.505752 6 6 0 -1.573966 1.402483 0.441404 7 8 0 2.087363 0.000143 0.245500 8 6 0 0.368011 -0.676717 -1.214684 9 6 0 0.367809 0.676681 -1.214598 10 6 0 1.446407 -1.136834 -0.287545 11 8 0 1.868551 -2.224690 0.060685 12 6 0 1.446219 1.137004 -0.287580 13 8 0 1.868364 2.224931 0.060431 14 1 0 -0.235626 -1.385108 -1.781841 15 1 0 -0.236183 1.384919 -1.781564 16 1 0 -2.330109 -1.135156 -1.549913 17 1 0 -3.552265 -1.119645 -0.232306 18 1 0 -2.331470 1.140338 -1.547081 19 1 0 -3.551609 1.121500 -0.227626 20 1 0 -1.487216 -2.497596 0.351943 21 1 0 -0.330016 -1.236614 2.174647 22 1 0 -0.327967 1.231727 2.176394 23 1 0 -1.484086 2.497238 0.356068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446325 0.000000 3 C 2.423070 1.346771 0.000000 4 C 2.897253 2.488364 1.483723 0.000000 5 C 2.488284 2.897109 2.544059 1.522412 0.000000 6 C 1.346770 2.423048 2.805333 2.544083 1.483718 7 O 3.318372 3.319569 3.927223 4.729984 4.729837 8 C 3.248008 2.931323 2.653177 2.974377 3.303496 9 C 2.931700 3.248517 3.291724 3.301936 2.974575 10 C 3.465515 2.954031 3.119463 3.990308 4.402895 11 O 4.285222 3.454639 3.560992 4.661275 5.338648 12 C 2.954160 3.467129 4.013733 4.402015 3.989642 13 O 3.455532 4.287574 5.016465 5.337619 4.659996 14 H 3.889148 3.334200 2.593780 2.689234 3.384912 15 H 3.335236 3.889464 3.807401 3.382119 2.688891 16 H 3.763902 3.298128 2.143938 1.123695 2.174157 17 H 3.598140 3.114920 2.106653 1.127349 2.163986 18 H 3.298644 3.764830 3.314122 2.174141 1.123688 19 H 3.113970 3.596635 3.274333 2.164006 1.127359 20 H 3.434071 2.137434 1.101750 2.196581 3.525538 21 H 2.186937 1.101211 2.142848 3.495528 3.996965 22 H 1.101210 2.186936 3.393571 3.997119 3.495470 23 H 2.137452 3.434064 3.902039 3.525486 2.196614 6 7 8 9 10 6 C 0.000000 7 O 3.925591 0.000000 8 C 3.291957 2.355090 0.000000 9 C 2.653229 2.355091 1.353397 0.000000 10 C 4.012749 1.409851 1.494735 2.304698 0.000000 11 O 5.015203 2.243194 2.504876 3.506640 1.217744 12 C 3.118239 1.409855 2.304699 1.494733 2.273838 13 O 3.559663 2.243187 3.506642 2.504884 3.405965 14 H 3.808496 3.380135 1.089891 2.221907 2.263580 15 H 2.594525 3.380157 2.221879 1.089890 3.379710 16 H 3.313112 4.901680 2.757244 3.267101 3.981915 17 H 3.275467 5.769543 4.065688 4.422518 4.999007 18 H 2.143969 4.903007 3.270990 2.758919 4.587407 19 H 2.106567 5.768820 4.423945 4.066179 5.484872 20 H 3.902070 4.362069 3.035093 3.996399 3.296477 21 H 3.393579 3.330900 3.505466 3.954065 3.037766 22 H 2.142863 3.328508 3.952967 3.505853 3.850906 23 H 1.101748 4.359238 3.996438 3.034953 4.712590 11 12 13 14 15 11 O 0.000000 12 C 3.405971 0.000000 13 O 4.449620 1.217745 0.000000 14 H 2.920164 3.379714 4.566522 0.000000 15 H 4.566516 2.263609 2.920220 2.770028 0.000000 16 H 4.627078 4.584413 5.613427 2.122056 3.284656 17 H 5.540056 5.484557 6.376136 3.670371 4.435025 18 H 5.616806 3.982121 4.625910 3.290221 2.122505 19 H 6.376381 4.998211 5.538650 4.437838 3.670989 20 H 3.379421 4.714271 5.800617 2.712405 4.603353 21 H 3.206061 3.853782 4.613575 3.960398 4.746877 22 H 4.609526 3.037742 3.207433 4.745943 3.961984 23 H 5.798623 3.294117 3.376459 4.604554 2.713666 16 17 18 19 20 16 H 0.000000 17 H 1.797219 0.000000 18 H 2.275497 2.885568 0.000000 19 H 2.886694 2.241150 1.797235 0.000000 20 H 2.486718 2.550397 4.189704 4.206598 0.000000 21 H 4.228831 4.023679 4.848399 4.659428 2.500287 22 H 4.847274 4.661211 4.229260 4.022851 4.310490 23 H 4.188413 4.207778 2.486204 2.551079 4.994837 21 22 23 21 H 0.000000 22 H 2.468342 0.000000 23 H 4.310540 2.500343 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): 1.2150361 0.8059251 0.6250800 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 462.8551104847 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=899243. SCF Done: E(RAM1) = -0.768703278652E-01 A.U. after 12 cycles Convg = 0.3580D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=3.56D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.73D-02 Max=4.73D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.27D-03 Max=5.44D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.96D-04 Max=9.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.55D-04 Max=2.03D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.82D-05 Max=2.48D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.50D-06 Max=7.23D-05 LinEq1: Iter= 7 NonCon= 56 RMS=1.04D-06 Max=1.00D-05 LinEq1: Iter= 8 NonCon= 19 RMS=1.37D-07 Max=1.16D-06 LinEq1: Iter= 9 NonCon= 3 RMS=1.62D-08 Max=1.15D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.51D-09 Max=2.44D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 88.31 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 -0.000650141 0.000092140 -0.000037641 2 6 -0.000650299 -0.000093007 -0.000036970 3 6 -0.004682469 -0.000443801 0.003224307 4 6 -0.002104242 -0.000009590 0.000988302 5 6 -0.002103250 0.000012962 0.000984145 6 6 -0.004681064 0.000443971 0.003226293 7 8 0.000807784 0.000000235 0.000914641 8 6 0.004544472 0.000067659 -0.004068532 9 6 0.004544920 -0.000070391 -0.004071087 10 6 0.002219202 0.000013904 -0.001279314 11 8 0.000680567 -0.000020449 0.000651774 12 6 0.002217333 -0.000014587 -0.001279593 13 8 0.000674198 0.000020325 0.000654409 14 1 0.000317036 0.000004246 -0.000266707 15 1 0.000317452 -0.000004570 -0.000267506 16 1 0.000149802 0.000034936 0.000163375 17 1 -0.000218692 -0.000002804 -0.000253111 18 1 0.000150357 -0.000035481 0.000162399 19 1 -0.000219068 0.000004259 -0.000253950 20 1 -0.000699202 -0.000028739 0.000497339 21 1 0.000042186 0.000009175 -0.000075122 22 1 0.000042178 -0.000009214 -0.000075309 23 1 -0.000699060 0.000028821 0.000497858 ------------------------------------------------------------------- Cartesian Forces: Max 0.004682469 RMS 0.001568159 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: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25888 NET REACTION COORDINATE UP TO THIS POINT = 3.62389 # 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 -0.936475 0.721991 1.411718 2 6 0 -0.937500 -0.724792 1.410555 3 6 0 -1.588948 -1.403988 0.447979 4 6 0 -2.526059 -0.759975 -0.504913 5 6 0 -2.525901 0.762366 -0.502837 6 6 0 -1.587312 1.403625 0.450452 7 8 0 2.089254 0.000144 0.247337 8 6 0 0.381030 -0.676439 -1.226300 9 6 0 0.380830 0.676395 -1.226222 10 6 0 1.452746 -1.136768 -0.291173 11 8 0 1.870182 -2.224758 0.062068 12 6 0 1.452553 1.136936 -0.291210 13 8 0 1.869981 2.224999 0.061819 14 1 0 -0.224689 -1.384947 -1.791096 15 1 0 -0.225230 1.384746 -1.790846 16 1 0 -2.325140 -1.134307 -1.545393 17 1 0 -3.560873 -1.120100 -0.240217 18 1 0 -2.326485 1.139476 -1.542595 19 1 0 -3.560231 1.122003 -0.235561 20 1 0 -1.510530 -2.500071 0.368347 21 1 0 -0.328844 -1.236370 2.172469 22 1 0 -0.326796 1.231481 2.174211 23 1 0 -1.507393 2.499717 0.372492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446784 0.000000 3 C 2.423696 1.346197 0.000000 4 C 2.897668 2.488731 1.483555 0.000000 5 C 2.488659 2.897538 2.544607 1.522343 0.000000 6 C 1.346197 2.423677 2.807615 2.544628 1.483550 7 O 3.321428 3.322627 3.942209 4.737593 4.737447 8 C 3.263520 2.948536 2.685768 2.996423 3.323223 9 C 2.948914 3.264033 3.318277 3.321664 2.996625 10 C 3.473212 2.962917 3.141600 4.002318 4.413745 11 O 4.287448 3.457079 3.576055 4.668404 5.344864 12 C 2.963038 3.474822 4.031553 4.412856 4.001648 13 O 3.457955 4.289791 5.028206 5.343822 4.667110 14 H 3.899210 3.345814 2.622026 2.709458 3.400903 15 H 3.346868 3.899545 3.827415 3.398127 2.709135 16 H 3.757491 3.291030 2.142017 1.123873 2.173614 17 H 3.606889 3.124644 2.107770 1.127206 2.164212 18 H 3.291562 3.758439 3.312937 2.173597 1.123866 19 H 3.123721 3.605422 3.276251 2.164233 1.127215 20 H 3.435090 2.136862 1.101766 2.195864 3.526108 21 H 2.187038 1.101220 2.142388 3.496153 3.997407 22 H 1.101220 2.187037 3.393907 3.997545 3.496100 23 H 2.136878 3.435085 3.905287 3.526062 2.195893 6 7 8 9 10 6 C 0.000000 7 O 3.940578 0.000000 8 C 3.318514 2.355292 0.000000 9 C 2.685830 2.355293 1.352833 0.000000 10 C 4.030578 1.409860 1.494971 2.304534 0.000000 11 O 5.026955 2.243325 2.504946 3.506358 1.217684 12 C 3.140377 1.409864 2.304535 1.494970 2.273704 13 O 3.574713 2.243319 3.506361 2.504954 3.405902 14 H 3.828499 3.380535 1.089896 2.221455 2.263879 15 H 2.622793 3.380555 2.221429 1.089895 3.379742 16 H 3.311930 4.897728 2.763119 3.271512 3.980640 17 H 3.277369 5.780709 4.087517 4.442591 5.013905 18 H 2.142051 4.899049 3.275397 2.764794 4.585839 19 H 2.107684 5.780004 4.444041 4.088024 5.498643 20 H 3.905314 4.384537 3.073521 4.026143 3.327847 21 H 3.393915 3.329008 3.516969 3.964013 3.041959 22 H 2.142401 3.326609 3.962909 3.517356 3.854022 23 H 1.101764 4.381712 4.026195 3.073398 4.735705 11 12 13 14 15 11 O 0.000000 12 C 3.405907 0.000000 13 O 4.449757 1.217685 0.000000 14 H 2.920271 3.379747 4.566470 0.000000 15 H 4.566460 2.263906 2.920326 2.769693 0.000000 16 H 4.623175 4.582847 5.609556 2.129575 3.288693 17 H 5.550496 5.498295 6.385537 3.688563 4.450306 18 H 5.612933 3.980841 4.621994 3.294238 2.130037 19 H 6.385827 5.013115 5.549076 4.453126 3.689198 20 H 3.405704 4.737372 5.817912 2.749560 4.626653 21 H 3.204126 3.856899 4.612022 3.967716 4.752773 22 H 4.607976 3.041927 3.205480 4.751818 3.969317 23 H 5.815930 3.325501 3.402741 4.627857 2.750842 16 17 18 19 20 16 H 0.000000 17 H 1.797421 0.000000 18 H 2.273785 2.885409 0.000000 19 H 2.886528 2.242108 1.797435 0.000000 20 H 2.488232 2.545305 4.190916 4.205401 0.000000 21 H 4.221150 4.034920 4.841168 4.669303 2.499636 22 H 4.840019 4.671043 4.221595 4.034116 4.311247 23 H 4.189645 4.206574 2.487715 2.545971 4.999791 21 22 23 21 H 0.000000 22 H 2.467852 0.000000 23 H 4.311292 2.499685 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): 1.2123775 0.8008462 0.6225638 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 462.3316860577 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=899243. SCF Done: E(RAM1) = -0.778621908325E-01 A.U. after 12 cycles Convg = 0.2997D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=3.54D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.72D-02 Max=4.61D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.15D-03 Max=5.22D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.81D-04 Max=9.00D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.54D-04 Max=1.99D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.86D-05 Max=2.66D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.49D-06 Max=7.22D-05 LinEq1: Iter= 7 NonCon= 54 RMS=1.01D-06 Max=9.33D-06 LinEq1: Iter= 8 NonCon= 19 RMS=1.32D-07 Max=1.12D-06 LinEq1: Iter= 9 NonCon= 3 RMS=1.57D-08 Max=9.85D-08 LinEq1: Iter= 10 NonCon= 0 RMS=2.52D-09 Max=2.40D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 88.01 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 -0.000781465 0.000072933 0.000036738 2 6 -0.000781487 -0.000073597 0.000037107 3 6 -0.004252011 -0.000352318 0.002886393 4 6 -0.002025269 -0.000010859 0.000953951 5 6 -0.002024360 0.000013934 0.000950510 6 6 -0.004250919 0.000352572 0.002888336 7 8 0.000841534 0.000000190 0.000705419 8 6 0.004211993 0.000051143 -0.003690252 9 6 0.004212762 -0.000053684 -0.003692985 10 6 0.002056359 0.000006240 -0.001157589 11 8 0.000746618 0.000009155 0.000566046 12 6 0.002054916 -0.000006908 -0.001158218 13 8 0.000740379 -0.000009336 0.000568476 14 1 0.000316781 0.000005496 -0.000272824 15 1 0.000317202 -0.000005786 -0.000273585 16 1 0.000116866 0.000031041 0.000155851 17 1 -0.000201412 -0.000003185 -0.000213415 18 1 0.000117369 -0.000031511 0.000155031 19 1 -0.000201725 0.000004451 -0.000214144 20 1 -0.000622566 -0.000015477 0.000442500 21 1 0.000015473 0.000007669 -0.000058101 22 1 0.000015436 -0.000007702 -0.000058217 23 1 -0.000622474 0.000015540 0.000442972 ------------------------------------------------------------------- Cartesian Forces: Max 0.004252011 RMS 0.001439273 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: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25888 NET REACTION COORDINATE UP TO THIS POINT = 3.88278 # 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 -0.939149 0.722179 1.412055 2 6 0 -0.940173 -0.724982 1.410893 3 6 0 -1.602165 -1.404973 0.456805 4 6 0 -2.532440 -0.759942 -0.501845 5 6 0 -2.532278 0.762342 -0.499778 6 6 0 -1.600527 1.404610 0.459284 7 8 0 2.091379 0.000144 0.248878 8 6 0 0.394186 -0.676199 -1.237813 9 6 0 0.393988 0.676147 -1.237744 10 6 0 1.459155 -1.136719 -0.294760 11 8 0 1.872089 -2.224769 0.063366 12 6 0 1.458958 1.136884 -0.294799 13 8 0 1.871873 2.225010 0.063123 14 1 0 -0.212793 -1.384682 -1.801317 15 1 0 -0.213317 1.384469 -1.801095 16 1 0 -2.320882 -1.133500 -1.540679 17 1 0 -3.569503 -1.120570 -0.247462 18 1 0 -2.322209 1.138655 -1.537913 19 1 0 -3.568876 1.122519 -0.242828 20 1 0 -1.533145 -2.502188 0.384239 21 1 0 -0.328555 -1.236145 2.170719 22 1 0 -0.326508 1.231255 2.172457 23 1 0 -1.530004 2.501838 0.388404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447162 0.000000 3 C 2.424225 1.345699 0.000000 4 C 2.897977 2.488996 1.483403 0.000000 5 C 2.488932 2.897861 2.545077 1.522286 0.000000 6 C 1.345699 2.424209 2.809584 2.545096 1.483398 7 O 3.325419 3.326619 3.957254 4.745631 4.745486 8 C 3.279487 2.966233 2.718135 3.018907 3.343395 9 C 2.966615 3.280003 3.344724 3.341837 3.019115 10 C 3.481462 2.972466 3.163620 4.014682 4.424929 11 O 4.290282 3.460348 3.591281 4.676008 5.351487 12 C 2.972582 3.483067 4.049249 4.424033 4.014008 13 O 3.461208 4.292614 5.039911 5.350429 4.674698 14 H 3.910525 3.358955 2.651392 2.731243 3.418146 15 H 3.360029 3.910879 3.848117 3.415389 2.730943 16 H 3.751182 3.284056 2.140139 1.124046 2.173104 17 H 3.615036 3.133689 2.108861 1.127060 2.164453 18 H 3.284603 3.752149 3.311707 2.173087 1.124039 19 H 3.132791 3.613604 3.278056 2.164475 1.127069 20 H 3.435954 2.136374 1.101776 2.195257 3.526600 21 H 2.187105 1.101227 2.141982 3.496637 3.997737 22 H 1.101226 2.187104 3.394180 3.997860 3.496590 23 H 2.136389 3.435949 3.908076 3.526561 2.195283 6 7 8 9 10 6 C 0.000000 7 O 3.955624 0.000000 8 C 3.344964 2.355451 0.000000 9 C 2.718208 2.355453 1.352345 0.000000 10 C 4.048282 1.409861 1.495187 2.304404 0.000000 11 O 5.038671 2.243377 2.505062 3.506135 1.217630 12 C 3.162399 1.409865 2.304405 1.495187 2.273603 13 O 3.589925 2.243371 3.506138 2.505070 3.405824 14 H 3.849191 3.380865 1.089912 2.220993 2.264201 15 H 2.652183 3.380882 2.220968 1.089911 3.379733 16 H 3.310705 4.894457 2.769918 3.276753 3.980076 17 H 3.279160 5.792058 4.109634 4.462971 5.028906 18 H 2.140176 4.895772 3.280633 2.771596 4.584917 19 H 2.108776 5.791371 4.464442 4.110158 5.512526 20 H 3.908099 4.406491 3.111253 4.055426 3.358482 21 H 3.394187 3.328357 3.529019 3.974486 3.047027 22 H 2.141994 3.325953 3.973376 3.529409 3.857855 23 H 1.101775 4.403674 4.055491 3.111149 4.758243 11 12 13 14 15 11 O 0.000000 12 C 3.405829 0.000000 13 O 4.449779 1.217631 0.000000 14 H 2.920535 3.379739 4.566382 0.000000 15 H 4.566370 2.264228 2.920588 2.769151 0.000000 16 H 4.620047 4.581926 5.606333 2.138940 3.293906 17 H 5.561187 5.512146 6.395150 3.708332 4.466877 18 H 5.609710 3.980271 4.618853 3.299431 2.139420 19 H 6.395482 5.028123 5.559752 4.469702 3.708988 20 H 3.431551 4.759897 5.834694 2.787257 4.650133 21 H 3.203302 3.860731 4.611229 3.976497 4.759854 22 H 4.607189 3.046990 3.204640 4.758879 3.978116 23 H 5.832726 3.356152 3.428586 4.651339 2.788563 16 17 18 19 20 16 H 0.000000 17 H 1.797674 0.000000 18 H 2.272157 2.885326 0.000000 19 H 2.886439 2.243094 1.797688 0.000000 20 H 2.489808 2.540604 4.192019 4.204273 0.000000 21 H 4.213594 4.045331 4.834075 4.678482 2.499082 22 H 4.832905 4.680182 4.214053 4.044549 4.311878 23 H 4.190768 4.205440 2.489288 2.541255 5.004028 21 22 23 21 H 0.000000 22 H 2.467401 0.000000 23 H 4.311919 2.499126 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): 1.2097678 0.7956374 0.6199732 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 461.7991918522 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=899243. SCF Done: E(RAM1) = -0.787738559497E-01 A.U. after 12 cycles Convg = 0.3326D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=3.52D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.71D-02 Max=4.49D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.05D-03 Max=5.02D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.67D-04 Max=8.76D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.53D-04 Max=1.95D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.88D-05 Max=2.80D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.46D-06 Max=7.14D-05 LinEq1: Iter= 7 NonCon= 52 RMS=9.91D-07 Max=8.74D-06 LinEq1: Iter= 8 NonCon= 19 RMS=1.29D-07 Max=1.07D-06 LinEq1: Iter= 9 NonCon= 3 RMS=1.54D-08 Max=9.08D-08 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=2.35D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.76 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 -0.000899402 0.000057916 0.000117874 2 6 -0.000899310 -0.000058433 0.000117991 3 6 -0.003876452 -0.000280007 0.002598164 4 6 -0.001940599 -0.000011502 0.000917922 5 6 -0.001939803 0.000014311 0.000915089 6 6 -0.003875646 0.000280308 0.002600082 7 8 0.000864115 0.000000155 0.000537383 8 6 0.003923203 0.000038410 -0.003371055 9 6 0.003924193 -0.000040755 -0.003373847 10 6 0.001915497 0.000001333 -0.001058331 11 8 0.000791931 0.000030069 0.000483247 12 6 0.001914397 -0.000001973 -0.001059187 13 8 0.000785916 -0.000030286 0.000485431 14 1 0.000314930 0.000006087 -0.000274650 15 1 0.000315351 -0.000006348 -0.000275366 16 1 0.000089915 0.000027681 0.000148036 17 1 -0.000186223 -0.000003404 -0.000180350 18 1 0.000090364 -0.000028083 0.000147346 19 1 -0.000186489 0.000004507 -0.000180981 20 1 -0.000555225 -0.000006260 0.000394195 21 1 -0.000007716 0.000006546 -0.000041782 22 1 -0.000007773 -0.000006576 -0.000041841 23 1 -0.000555175 0.000006306 0.000394629 ------------------------------------------------------------------- Cartesian Forces: Max 0.003924193 RMS 0.001329282 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: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25888 NET REACTION COORDINATE UP TO THIS POINT = 4.14166 # 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 -0.942431 0.722334 1.412703 2 6 0 -0.943455 -0.725138 1.411542 3 6 0 -1.615221 -1.405817 0.465420 4 6 0 -2.539041 -0.759915 -0.498657 5 6 0 -2.538877 0.762324 -0.496600 6 6 0 -1.613581 1.405456 0.467906 7 8 0 2.093717 0.000145 0.250148 8 6 0 0.407464 -0.675991 -1.249232 9 6 0 0.407269 0.675931 -1.249173 10 6 0 1.465629 -1.136681 -0.298321 11 8 0 1.874244 -2.224733 0.064556 12 6 0 1.465428 1.136844 -0.298364 13 8 0 1.874012 2.224973 0.064318 14 1 0 -0.200014 -1.384349 -1.812402 15 1 0 -0.200519 1.384126 -1.812210 16 1 0 -2.317291 -1.132733 -1.535812 17 1 0 -3.578126 -1.121047 -0.254076 18 1 0 -2.318602 1.137876 -1.533075 19 1 0 -3.577512 1.123041 -0.249463 20 1 0 -1.554993 -2.503978 0.399572 21 1 0 -0.329173 -1.235936 2.169466 22 1 0 -0.327129 1.231044 2.171203 23 1 0 -1.551848 2.503633 0.403757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447473 0.000000 3 C 2.424669 1.345266 0.000000 4 C 2.898193 2.489169 1.483266 0.000000 5 C 2.489112 2.898089 2.545478 1.522240 0.000000 6 C 1.345265 2.424654 2.811275 2.545496 1.483261 7 O 3.330359 3.331559 3.972316 4.754035 4.753891 8 C 3.295971 2.984479 2.750260 3.041759 3.363945 9 C 2.984867 3.296491 3.371049 3.362391 3.041974 10 C 3.490314 2.982731 3.185494 4.027340 4.436395 11 O 4.293758 3.464475 3.606616 4.684013 5.358455 12 C 2.982844 3.491916 4.066804 4.435491 4.026664 13 O 3.465317 4.296079 5.051562 5.357382 4.682688 14 H 3.923085 3.373585 2.681743 2.754431 3.436542 15 H 3.374680 3.923458 3.869466 3.433805 2.754158 16 H 3.745030 3.277263 2.138319 1.124214 2.172625 17 H 3.622581 3.142056 2.109920 1.126914 2.164704 18 H 3.277824 3.746013 3.310454 2.172608 1.124207 19 H 3.141180 3.621181 3.279751 2.164726 1.126923 20 H 3.436678 2.135962 1.101780 2.194749 3.527021 21 H 2.187143 1.101230 2.141624 3.496998 3.997967 22 H 1.101229 2.187142 3.394395 3.998078 3.496956 23 H 2.135974 3.436674 3.910450 3.526988 2.194772 6 7 8 9 10 6 C 0.000000 7 O 3.970689 0.000000 8 C 3.371291 2.355579 0.000000 9 C 2.750346 2.355580 1.351922 0.000000 10 C 4.065845 1.409854 1.495386 2.304302 0.000000 11 O 5.050334 2.243366 2.505211 3.505959 1.217580 12 C 3.184276 1.409857 2.304303 1.495386 2.273526 13 O 3.605246 2.243360 3.505962 2.505220 3.405731 14 H 3.870528 3.381144 1.089936 2.220534 2.264540 15 H 2.682560 3.381160 2.220511 1.089934 3.379700 16 H 3.309456 4.891836 2.777594 3.282782 3.980186 17 H 3.280840 5.803543 4.131989 4.483606 5.043973 18 H 2.138359 4.893145 3.286657 2.779274 4.584608 19 H 2.109835 5.802874 4.485096 4.132530 5.526481 20 H 3.910470 4.427871 3.148226 4.084196 3.388320 21 H 3.394401 3.328975 3.541704 3.985558 3.053054 22 H 2.141635 3.326569 3.984443 3.542099 3.862467 23 H 1.101780 4.425064 4.084272 3.148144 4.780164 11 12 13 14 15 11 O 0.000000 12 C 3.405736 0.000000 13 O 4.449706 1.217581 0.000000 14 H 2.920918 3.379707 4.566275 0.000000 15 H 4.566262 2.264565 2.920969 2.768475 0.000000 16 H 4.617641 4.581618 5.603716 2.150041 3.300257 17 H 5.572072 5.526072 6.404923 3.729524 4.484630 18 H 5.607095 3.980376 4.616434 3.305761 2.150542 19 H 6.405297 5.043196 5.570622 4.487457 3.730204 20 H 3.456860 4.781804 5.850936 2.825308 4.673749 21 H 3.203656 3.865341 4.611243 3.986726 4.768125 22 H 4.607211 3.053014 3.204978 4.767132 3.988363 23 H 5.848983 3.386006 3.453895 4.674956 2.826640 16 17 18 19 20 16 H 0.000000 17 H 1.797968 0.000000 18 H 2.270611 2.885303 0.000000 19 H 2.886410 2.244093 1.797981 0.000000 20 H 2.491410 2.536300 4.193009 4.203224 0.000000 21 H 4.206228 4.054929 4.827175 4.686971 2.498618 22 H 4.825987 4.688634 4.206700 4.054168 4.312391 23 H 4.191776 4.204385 2.490887 2.536936 5.007613 21 22 23 21 H 0.000000 22 H 2.466981 0.000000 23 H 4.312428 2.498657 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): 1.2071875 0.7903162 0.6173178 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 461.2581827516 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=899243. SCF Done: E(RAM1) = -0.796169325662E-01 A.U. after 12 cycles Convg = 0.3512D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.50D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.71D-02 Max=4.35D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.96D-03 Max=4.83D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.53D-04 Max=8.54D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.51D-04 Max=1.92D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.88D-05 Max=2.90D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.42D-06 Max=7.01D-05 LinEq1: Iter= 7 NonCon= 52 RMS=9.68D-07 Max=8.26D-06 LinEq1: Iter= 8 NonCon= 19 RMS=1.26D-07 Max=1.04D-06 LinEq1: Iter= 9 NonCon= 3 RMS=1.53D-08 Max=1.05D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=2.28D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.53 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 -0.001003271 0.000045841 0.000202933 2 6 -0.001003083 -0.000046261 0.000202847 3 6 -0.003547663 -0.000222252 0.002351421 4 6 -0.001852264 -0.000011605 0.000880433 5 6 -0.001851607 0.000014170 0.000878118 6 6 -0.003547109 0.000222572 0.002353312 7 8 0.000874883 0.000000131 0.000404121 8 6 0.003671474 0.000028503 -0.003100792 9 6 0.003672599 -0.000030648 -0.003103546 10 6 0.001793261 -0.000001678 -0.000977813 11 8 0.000819936 0.000043784 0.000403767 12 6 0.001792424 0.000001076 -0.000978802 13 8 0.000814227 -0.000044020 0.000405682 14 1 0.000311824 0.000006335 -0.000273108 15 1 0.000312241 -0.000006572 -0.000273772 16 1 0.000067969 0.000024738 0.000140127 17 1 -0.000172707 -0.000003509 -0.000152868 18 1 0.000068365 -0.000025079 0.000139545 19 1 -0.000172939 0.000004470 -0.000153409 20 1 -0.000496301 -0.000000061 0.000351829 21 1 -0.000027953 0.000005629 -0.000026122 22 1 -0.000028024 -0.000005659 -0.000026136 23 1 -0.000496283 0.000000092 0.000352231 ------------------------------------------------------------------- Cartesian Forces: Max 0.003672599 RMS 0.001234985 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: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25888 NET REACTION COORDINATE UP TO THIS POINT = 4.40054 # 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 -0.946331 0.722460 1.413712 2 6 0 -0.947355 -0.725266 1.412550 3 6 0 -1.628089 -1.406536 0.473829 4 6 0 -2.545808 -0.759892 -0.495376 5 6 0 -2.545641 0.762310 -0.493327 6 6 0 -1.626446 1.406175 0.476322 7 8 0 2.096243 0.000145 0.251178 8 6 0 0.420849 -0.675811 -1.260568 9 6 0 0.420660 0.675743 -1.260519 10 6 0 1.472163 -1.136653 -0.301873 11 8 0 1.876617 -2.224660 0.065614 12 6 0 1.471959 1.136813 -0.301920 13 8 0 1.876370 2.224900 0.065381 14 1 0 -0.186431 -1.383978 -1.824244 15 1 0 -0.186917 1.383745 -1.824081 16 1 0 -2.314319 -1.132005 -1.530830 17 1 0 -3.586708 -1.121526 -0.260097 18 1 0 -2.315615 1.137138 -1.528120 19 1 0 -3.586106 1.123560 -0.255503 20 1 0 -1.576029 -2.505475 0.414314 21 1 0 -0.330715 -1.235740 2.168778 22 1 0 -0.328674 1.230846 2.170515 23 1 0 -1.572881 2.505133 0.418519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447728 0.000000 3 C 2.425036 1.344889 0.000000 4 C 2.898329 2.489264 1.483143 0.000000 5 C 2.489213 2.898236 2.545817 1.522203 0.000000 6 C 1.344888 2.425022 2.812713 2.545834 1.483139 7 O 3.336238 3.337439 3.987351 4.762734 4.762591 8 C 3.313023 3.003330 2.782128 3.064905 3.384807 9 C 3.003724 3.313546 3.397236 3.383256 3.065129 10 C 3.499807 2.993752 3.207196 4.040232 4.448085 11 O 4.297898 3.469472 3.622006 4.692345 5.365703 12 C 2.993862 3.501403 4.084202 4.447175 4.039555 13 O 3.470298 4.300206 5.063140 5.364615 4.691004 14 H 3.936863 3.389653 2.712936 2.778855 3.455975 15 H 3.390769 3.937255 3.891405 3.453260 2.778609 16 H 3.739086 3.270706 2.136571 1.124376 2.172177 17 H 3.629533 3.149754 2.110939 1.126769 2.164960 18 H 3.271280 3.740084 3.309194 2.172158 1.124369 19 H 3.148900 3.628164 3.281333 2.164983 1.126778 20 H 3.437279 2.135615 1.101780 2.194326 3.527376 21 H 2.187157 1.101230 2.141308 3.497253 3.998112 22 H 1.101229 2.187156 3.394555 3.998211 3.497216 23 H 2.135626 3.437276 3.912450 3.527347 2.194347 6 7 8 9 10 6 C 0.000000 7 O 3.985728 0.000000 8 C 3.397480 2.355681 0.000000 9 C 2.782227 2.355683 1.351554 0.000000 10 C 4.083251 1.409841 1.495570 2.304222 0.000000 11 O 5.061927 2.243307 2.505384 3.505821 1.217535 12 C 3.205984 1.409844 2.304223 1.495570 2.273465 13 O 3.620622 2.243301 3.505825 2.505393 3.405628 14 H 3.892455 3.381386 1.089964 2.220089 2.264887 15 H 2.713780 3.381400 2.220067 1.089963 3.379655 16 H 3.308200 4.889824 2.786091 3.289549 3.980930 17 H 3.282409 5.815108 4.154530 4.504444 5.059065 18 H 2.136614 4.891129 3.293418 2.787775 4.584873 19 H 2.110854 5.814455 4.505950 4.155090 5.540469 20 H 3.912467 4.448633 3.184403 4.112418 3.417319 21 H 3.394561 3.330875 3.555106 3.997300 3.060115 22 H 2.141318 3.328469 3.996180 3.555507 3.867915 23 H 1.101780 4.445834 4.112506 3.184343 4.801444 11 12 13 14 15 11 O 0.000000 12 C 3.405632 0.000000 13 O 4.449561 1.217536 0.000000 14 H 2.921383 3.379662 4.566162 0.000000 15 H 4.566148 2.264911 2.921432 2.767723 0.000000 16 H 4.615894 4.581884 5.601659 2.162751 3.307693 17 H 5.583091 5.540032 6.414805 3.751976 4.503444 18 H 5.605041 3.981116 4.614674 3.313176 2.163276 19 H 6.415220 5.058296 5.581628 4.506272 3.752682 20 H 3.481554 4.803071 5.866623 2.863544 4.697455 21 H 3.205242 3.870786 4.612108 3.998377 4.777583 22 H 4.608084 3.060074 3.206548 4.776571 4.000034 23 H 5.864685 3.415024 3.478588 4.698661 2.864902 16 17 18 19 20 16 H 0.000000 17 H 1.798290 0.000000 18 H 2.269145 2.885329 0.000000 19 H 2.886430 2.245091 1.798301 0.000000 20 H 2.493006 2.532385 4.193884 4.202257 0.000000 21 H 4.199113 4.063737 4.820521 4.694785 2.498235 22 H 4.819316 4.696414 4.199596 4.062996 4.312799 23 H 4.192669 4.203412 2.492482 2.533007 5.010612 21 22 23 21 H 0.000000 22 H 2.466588 0.000000 23 H 4.312832 2.498269 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): 1.2046183 0.7849010 0.6146080 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 460.7093981323 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=899243. SCF Done: E(RAM1) = -0.804010494235E-01 A.U. after 12 cycles Convg = 0.3770D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.48D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.70D-02 Max=4.22D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.87D-03 Max=4.65D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.40D-04 Max=8.33D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.50D-04 Max=1.89D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.88D-05 Max=2.97D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.37D-06 Max=6.87D-05 LinEq1: Iter= 7 NonCon= 52 RMS=9.48D-07 Max=7.89D-06 LinEq1: Iter= 8 NonCon= 19 RMS=1.24D-07 Max=1.00D-06 LinEq1: Iter= 9 NonCon= 3 RMS=1.52D-08 Max=1.17D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.52D-09 Max=2.20D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.34 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 -0.001093336 0.000035925 0.000289080 2 6 -0.001093074 -0.000036287 0.000288838 3 6 -0.003258299 -0.000175899 0.002138945 4 6 -0.001761926 -0.000011315 0.000841972 5 6 -0.001761422 0.000013659 0.000840103 6 6 -0.003257958 0.000176215 0.002140793 7 8 0.000874450 0.000000113 0.000299387 8 6 0.003450669 0.000020749 -0.002870502 9 6 0.003451857 -0.000022691 -0.002873146 10 6 0.001686233 -0.000003410 -0.000912261 11 8 0.000834186 0.000051866 0.000327989 12 6 0.001685607 0.000002853 -0.000913315 13 8 0.000828840 -0.000052102 0.000329628 14 1 0.000307652 0.000006429 -0.000268952 15 1 0.000308057 -0.000006645 -0.000269558 16 1 0.000050139 0.000022118 0.000132265 17 1 -0.000160531 -0.000003513 -0.000129983 18 1 0.000050479 -0.000022403 0.000131774 19 1 -0.000160742 0.000004351 -0.000130442 20 1 -0.000444748 0.000003911 0.000314668 21 1 -0.000045648 0.000004837 -0.000011172 22 1 -0.000045727 -0.000004869 -0.000011153 23 1 -0.000444754 -0.000003891 0.000315042 ------------------------------------------------------------------- Cartesian Forces: Max 0.003451857 RMS 0.001153571 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: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25888 NET REACTION COORDINATE UP TO THIS POINT = 4.65943 # 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 -0.950847 0.722563 1.415123 2 6 0 -0.951869 -0.725371 1.413960 3 6 0 -1.640745 -1.407141 0.482036 4 6 0 -2.552687 -0.759872 -0.492025 5 6 0 -2.552518 0.762299 -0.489983 6 6 0 -1.639102 1.406782 0.484537 7 8 0 2.098927 0.000145 0.251998 8 6 0 0.434330 -0.675655 -1.271828 9 6 0 0.434145 0.675579 -1.271789 10 6 0 1.478750 -1.136630 -0.305430 11 8 0 1.879180 -2.224562 0.066521 12 6 0 1.478545 1.136787 -0.305481 13 8 0 1.878918 2.224802 0.066294 14 1 0 -0.172129 -1.383592 -1.836734 15 1 0 -0.172596 1.383350 -1.836600 16 1 0 -2.311917 -1.131318 -1.525770 17 1 0 -3.595217 -1.121999 -0.265566 18 1 0 -2.313198 1.136441 -1.523084 19 1 0 -3.594628 1.124072 -0.260989 20 1 0 -1.596227 -2.506713 0.428447 21 1 0 -0.333189 -1.235558 2.168709 22 1 0 -0.331152 1.230662 2.170447 23 1 0 -1.593078 2.506374 0.432672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447936 0.000000 3 C 2.425336 1.344560 0.000000 4 C 2.898399 2.489294 1.483034 0.000000 5 C 2.489249 2.898317 2.546099 1.522172 0.000000 6 C 1.344560 2.425323 2.813924 2.546114 1.483029 7 O 3.343033 3.344232 4.002314 4.771656 4.771515 8 C 3.330681 3.022826 2.813724 3.088277 3.405914 9 C 3.023228 3.331208 3.423272 3.404367 3.088510 10 C 3.509964 3.005553 3.228704 4.053301 4.459946 11 O 4.302712 3.475342 3.637403 4.700929 5.373173 12 C 3.005662 3.511556 4.101429 4.459029 4.052623 13 O 3.476152 4.305007 5.074630 5.372068 4.699573 14 H 3.951819 3.407090 2.744828 2.804340 3.476325 15 H 3.408228 3.952229 3.913869 3.473631 2.804124 16 H 3.733395 3.264435 2.134909 1.124532 2.171757 17 H 3.635907 3.156804 2.111913 1.126627 2.165217 18 H 3.265020 3.734406 3.307946 2.171737 1.124524 19 H 3.155969 3.634566 3.282801 2.165240 1.126637 20 H 3.437771 2.135324 1.101777 2.193977 3.527668 21 H 2.187152 1.101227 2.141030 3.497421 3.998187 22 H 1.101227 2.187151 3.394668 3.998275 3.497388 23 H 2.135334 3.437768 3.914116 3.527645 2.193996 6 7 8 9 10 6 C 0.000000 7 O 4.000694 0.000000 8 C 3.423518 2.355766 0.000000 9 C 2.813838 2.355767 1.351234 0.000000 10 C 4.100486 1.409824 1.495740 2.304160 0.000000 11 O 5.073431 2.243215 2.505571 3.505713 1.217492 12 C 3.227498 1.409827 2.304161 1.495739 2.273417 13 O 3.636007 2.243209 3.505717 2.505579 3.405515 14 H 3.914906 3.381601 1.089994 2.219666 2.265234 15 H 2.745698 3.381614 2.219646 1.089993 3.379604 16 H 3.306956 4.888375 2.795351 3.297004 3.982263 17 H 3.283866 5.826693 4.177204 4.525431 5.074145 18 H 2.134954 4.889676 3.300868 2.797040 4.585674 19 H 2.111828 5.826057 4.526954 4.177783 5.554450 20 H 3.914131 4.468739 3.219762 4.140072 3.445459 21 H 3.394673 3.334056 3.569296 4.009772 3.068269 22 H 2.141039 3.331651 4.008648 3.569704 3.874246 23 H 1.101776 4.465951 4.140170 3.219725 4.822074 11 12 13 14 15 11 O 0.000000 12 C 3.405520 0.000000 13 O 4.449364 1.217493 0.000000 14 H 2.921897 3.379611 4.566050 0.000000 15 H 4.566036 2.265256 2.921944 2.766942 0.000000 16 H 4.614744 4.582685 5.600116 2.176932 3.316151 17 H 5.594189 5.553987 6.424746 3.775517 4.523191 18 H 5.603501 3.982445 4.613511 3.321614 2.177483 19 H 6.425199 5.073384 5.592712 4.526019 3.776251 20 H 3.505574 4.823688 5.881753 2.901810 4.721202 21 H 3.208099 3.877114 4.613855 4.011412 4.788211 22 H 4.609842 3.068230 3.209390 4.787182 4.013089 23 H 5.879829 3.443182 3.502609 4.722408 2.903196 16 17 18 19 20 16 H 0.000000 17 H 1.798627 0.000000 18 H 2.267761 2.885390 0.000000 19 H 2.886486 2.246076 1.798638 0.000000 20 H 2.494572 2.528843 4.194651 4.201372 0.000000 21 H 4.192303 4.071784 4.814162 4.701944 2.497921 22 H 4.812941 4.703541 4.192799 4.071060 4.313113 23 H 4.193450 4.202522 2.494047 2.529453 5.013089 21 22 23 21 H 0.000000 22 H 2.466221 0.000000 23 H 4.313142 2.497952 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): 1.2020444 0.7794109 0.6118542 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 460.1537125147 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=899243. SCF Done: E(RAM1) = -0.811341003858E-01 A.U. after 12 cycles Convg = 0.4239D-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=811133. 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=3.70D-02 Max=4.08D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.79D-03 Max=4.49D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.28D-04 Max=8.27D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.49D-04 Max=1.86D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.86D-05 Max=3.02D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.32D-06 Max=6.71D-05 LinEq1: Iter= 7 NonCon= 52 RMS=9.30D-07 Max=7.66D-06 LinEq1: Iter= 8 NonCon= 19 RMS=1.23D-07 Max=9.76D-07 LinEq1: Iter= 9 NonCon= 3 RMS=1.51D-08 Max=1.28D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.52D-09 Max=2.13D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.16 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 -0.001170318 0.000027680 0.000373779 2 6 -0.001170009 -0.000028014 0.000373427 3 6 -0.003002002 -0.000138679 0.001954586 4 6 -0.001670980 -0.000010774 0.000803080 5 6 -0.001670642 0.000012907 0.000801593 6 6 -0.003001835 0.000138975 0.001956378 7 8 0.000864134 0.000000100 0.000217549 8 6 0.003255285 0.000014662 -0.002672427 9 6 0.003256474 -0.000016403 -0.002674904 10 6 0.001591427 -0.000004280 -0.000858358 11 8 0.000837967 0.000055749 0.000256297 12 6 0.001590962 0.000003776 -0.000859421 13 8 0.000833026 -0.000055972 0.000257668 14 1 0.000302519 0.000006469 -0.000262795 15 1 0.000302905 -0.000006664 -0.000263339 16 1 0.000035653 0.000019755 0.000124548 17 1 -0.000149454 -0.000003429 -0.000110841 18 1 0.000035937 -0.000019989 0.000124133 19 1 -0.000149651 0.000004157 -0.000111223 20 1 -0.000399520 0.000006259 0.000281975 21 1 -0.000061125 0.000004137 0.000002964 22 1 -0.000061209 -0.000004173 0.000003008 23 1 -0.000399544 -0.000006249 0.000282322 ------------------------------------------------------------------- Cartesian Forces: Max 0.003256474 RMS 0.001082656 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: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25888 NET REACTION COORDINATE UP TO THIS POINT = 4.91831 # 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 -0.955968 0.722647 1.416967 2 6 0 -0.956989 -0.725456 1.415802 3 6 0 -1.653172 -1.407645 0.490047 4 6 0 -2.559628 -0.759855 -0.488627 5 6 0 -2.559459 0.762290 -0.486590 6 6 0 -1.651528 1.407287 0.492556 7 8 0 2.101736 0.000146 0.252638 8 6 0 0.447891 -0.675518 -1.283019 9 6 0 0.447711 0.675436 -1.282991 10 6 0 1.485385 -1.136611 -0.309003 11 8 0 1.881906 -2.224447 0.067263 12 6 0 1.485177 1.136766 -0.309059 13 8 0 1.881629 2.224686 0.067039 14 1 0 -0.157195 -1.383208 -1.849764 15 1 0 -0.157644 1.382958 -1.849657 16 1 0 -2.310033 -1.130672 -1.520665 17 1 0 -3.603626 -1.122461 -0.270526 18 1 0 -2.311303 1.135788 -1.518001 19 1 0 -3.603049 1.124569 -0.265964 20 1 0 -1.615575 -2.507722 0.441962 21 1 0 -0.336591 -1.235389 2.169304 22 1 0 -0.334558 1.230491 2.171045 23 1 0 -1.612426 2.507386 0.446206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448104 0.000000 3 C 2.425576 1.344275 0.000000 4 C 2.898418 2.489274 1.482935 0.000000 5 C 2.489234 2.898344 2.546330 1.522147 0.000000 6 C 1.344274 2.425565 2.814934 2.546344 1.482931 7 O 3.350705 3.351902 4.017159 4.780731 4.780592 8 C 3.348972 3.042995 2.845038 3.111807 3.427206 9 C 3.043406 3.349503 3.449145 3.425662 3.112051 10 C 3.520798 3.018144 3.249996 4.066490 4.471926 11 O 4.308201 3.482077 3.652764 4.709699 5.380806 12 C 3.018253 3.522385 4.118474 4.471003 4.065812 13 O 3.482870 4.310482 5.086018 5.379685 4.708329 14 H 3.967896 3.425818 2.777275 2.830715 3.497467 15 H 3.426977 3.968323 3.936786 3.494793 2.830529 16 H 3.727998 3.258492 2.133341 1.124680 2.171366 17 H 3.641723 3.163227 2.112835 1.126491 2.165469 18 H 3.259088 3.729021 3.306727 2.171345 1.124673 19 H 3.162410 3.640407 3.284156 2.165493 1.126501 20 H 3.438168 2.135081 1.101769 2.193689 3.527904 21 H 2.187131 1.101222 2.140785 3.497517 3.998204 22 H 1.101222 2.187131 3.394739 3.998283 3.497488 23 H 2.135090 3.438166 3.915489 3.527885 2.193705 6 7 8 9 10 6 C 0.000000 7 O 4.015544 0.000000 8 C 3.449392 2.355837 0.000000 9 C 2.845167 2.355838 1.350954 0.000000 10 C 4.117540 1.409803 1.495897 2.304112 0.000000 11 O 5.084833 2.243101 2.505762 3.505627 1.217453 12 C 3.248798 1.409806 2.304113 1.495896 2.273377 13 O 3.651356 2.243095 3.505631 2.505769 3.405398 14 H 3.937811 3.381794 1.090025 2.219270 2.265573 15 H 2.778172 3.381806 2.219251 1.090024 3.379554 16 H 3.305741 4.887439 2.805314 3.305097 3.984138 17 H 3.285210 5.838245 4.199963 4.546520 5.089176 18 H 2.133390 4.888738 3.308957 2.807011 4.586972 19 H 2.112751 5.837624 4.548058 4.200562 5.568388 20 H 3.915501 4.488167 3.254293 4.167146 3.472729 21 H 3.394743 3.338502 3.584328 4.023024 3.077558 22 H 2.140793 3.336100 4.021897 3.584745 3.881495 23 H 1.101769 4.485390 4.167254 3.254278 4.842054 11 12 13 14 15 11 O 0.000000 12 C 3.405402 0.000000 13 O 4.449133 1.217454 0.000000 14 H 2.922432 3.379560 4.565944 0.000000 15 H 4.565930 2.265594 2.922476 2.766166 0.000000 16 H 4.614132 4.583981 5.599041 2.192440 3.325560 17 H 5.605313 5.567900 6.434700 3.799982 4.543740 18 H 5.602432 3.984320 4.612887 3.331004 2.193020 19 H 6.435191 5.088424 5.603824 4.546568 3.800746 20 H 3.528883 4.843655 5.896329 2.939968 4.744942 21 H 3.212249 3.884358 4.616507 4.025785 4.799981 22 H 4.612505 3.077521 3.213526 4.798936 4.027479 23 H 5.894421 3.470471 3.525919 4.746146 2.941380 16 17 18 19 20 16 H 0.000000 17 H 1.798971 0.000000 18 H 2.266462 2.885477 0.000000 19 H 2.886568 2.247034 1.798981 0.000000 20 H 2.496086 2.525655 4.195314 4.200566 0.000000 21 H 4.185847 4.079098 4.808137 4.708469 2.497668 22 H 4.806903 4.710038 4.186353 4.078390 4.313347 23 H 4.194128 4.201711 2.495560 2.526253 5.015112 21 22 23 21 H 0.000000 22 H 2.465881 0.000000 23 H 4.313373 2.497694 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): 1.1994534 0.7738641 0.6090659 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 459.5920860828 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=899243. SCF Done: E(RAM1) = -0.818225158976E-01 A.U. after 12 cycles Convg = 0.3402D-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=811133. 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=3.69D-02 Max=3.95D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.72D-03 Max=4.34D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.17D-04 Max=8.20D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.48D-04 Max=1.83D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.85D-05 Max=3.04D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.26D-06 Max=6.53D-05 LinEq1: Iter= 7 NonCon= 50 RMS=9.14D-07 Max=7.46D-06 LinEq1: Iter= 8 NonCon= 19 RMS=1.22D-07 Max=9.48D-07 LinEq1: Iter= 9 NonCon= 3 RMS=1.50D-08 Max=1.38D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.51D-09 Max=2.04D-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 -0.001235127 0.000020795 0.000454916 2 6 -0.001234796 -0.000021121 0.000454494 3 6 -0.002773465 -0.000108863 0.001793288 4 6 -0.001580606 -0.000010085 0.000764218 5 6 -0.001580437 0.000012017 0.000763065 6 6 -0.002773430 0.000109125 0.001795001 7 8 0.000845619 0.000000093 0.000153781 8 6 0.003080542 0.000009888 -0.002499996 9 6 0.003081693 -0.000011430 -0.002502268 10 6 0.001506415 -0.000004571 -0.000813370 11 8 0.000834114 0.000056645 0.000189029 12 6 0.001506073 0.000004122 -0.000814403 13 8 0.000829604 -0.000056843 0.000190147 14 1 0.000296500 0.000006492 -0.000255139 15 1 0.000296861 -0.000006668 -0.000255620 16 1 0.000023879 0.000017603 0.000117042 17 1 -0.000139298 -0.000003267 -0.000094735 18 1 0.000024105 -0.000017792 0.000116689 19 1 -0.000139487 0.000003897 -0.000095043 20 1 -0.000359682 0.000007437 0.000253084 21 1 -0.000074640 0.000003520 0.000016178 22 1 -0.000074722 -0.000003559 0.000016237 23 1 -0.000359716 -0.000007435 0.000253405 ------------------------------------------------------------------- Cartesian Forces: Max 0.003081693 RMS 0.001020272 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: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25889 NET REACTION COORDINATE UP TO THIS POINT = 5.17720 # 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 -0.961680 0.722714 1.419266 2 6 0 -0.962699 -0.725525 1.418099 3 6 0 -1.665356 -1.408061 0.497868 4 6 0 -2.566589 -0.759840 -0.485201 5 6 0 -2.566419 0.762283 -0.483170 6 6 0 -1.663712 1.407704 0.500384 7 8 0 2.104640 0.000146 0.253124 8 6 0 0.461518 -0.675399 -1.294147 9 6 0 0.461343 0.675310 -1.294128 10 6 0 1.492058 -1.136595 -0.312603 11 8 0 1.884773 -2.224322 0.067826 12 6 0 1.491849 1.136747 -0.312663 13 8 0 1.884481 2.224562 0.067606 14 1 0 -0.141717 -1.382839 -1.863230 15 1 0 -0.142147 1.382581 -1.863149 16 1 0 -2.308623 -1.130069 -1.515545 17 1 0 -3.611910 -1.122905 -0.275015 18 1 0 -2.309883 1.135179 -1.512900 19 1 0 -3.611346 1.125046 -0.270464 20 1 0 -1.634073 -2.508535 0.454856 21 1 0 -0.340911 -1.235233 2.170595 22 1 0 -0.338883 1.230332 2.172339 23 1 0 -1.630924 2.508202 0.459119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448240 0.000000 3 C 2.425764 1.344026 0.000000 4 C 2.898395 2.489215 1.482848 0.000000 5 C 2.489180 2.898329 2.546516 1.522125 0.000000 6 C 1.344025 2.425754 2.815766 2.546529 1.482844 7 O 3.359212 3.360406 4.031849 4.789894 4.789757 8 C 3.367910 3.063851 2.876057 3.135436 3.448626 9 C 3.064270 3.368444 3.474843 3.447085 3.135692 10 C 3.532312 3.031524 3.271057 4.079749 4.483979 11 O 4.314360 3.489660 3.668055 4.718598 5.388554 12 C 3.031634 3.533893 4.135329 4.483049 4.079073 13 O 3.490439 4.316628 5.097294 5.387418 4.717216 14 H 3.985031 3.445750 2.810142 2.857813 3.519275 15 H 3.446927 3.985474 3.960082 3.516622 2.857658 16 H 3.722925 3.252911 2.131878 1.124821 2.171003 17 H 3.647001 3.169047 2.113702 1.126361 2.165714 18 H 3.253517 3.723960 3.305551 2.170981 1.124814 19 H 3.168247 3.645708 3.285398 2.165738 1.126371 20 H 3.438484 2.134878 1.101759 2.193451 3.528090 21 H 2.187100 1.101214 2.140569 3.497555 3.998178 22 H 1.101214 2.187099 3.394775 3.998247 3.497530 23 H 2.134886 3.438482 3.916606 3.528074 2.193466 6 7 8 9 10 6 C 0.000000 7 O 4.030239 0.000000 8 C 3.475092 2.355898 0.000000 9 C 2.876201 2.355899 1.350710 0.000000 10 C 4.134403 1.409781 1.496041 2.304075 0.000000 11 O 5.096122 2.242975 2.505950 3.505559 1.217417 12 C 3.269867 1.409784 2.304076 1.496041 2.273342 13 O 3.666637 2.242969 3.505562 2.505957 3.405279 14 H 3.961094 3.381970 1.090055 2.218904 2.265899 15 H 2.811064 3.381980 2.218887 1.090054 3.379507 16 H 3.304568 4.886968 2.815923 3.313779 3.986513 17 H 3.286442 5.849710 4.222761 4.567665 5.104124 18 H 2.131928 4.888267 3.317637 2.817629 4.588728 19 H 2.113618 5.849105 4.569218 4.223381 5.582250 20 H 3.916616 4.506900 3.287994 4.193637 3.499130 21 H 3.394778 3.344185 3.600242 4.037090 3.088005 22 H 2.140576 3.341787 4.035960 3.600667 3.889682 23 H 1.101760 4.504133 4.193754 3.288001 4.861390 11 12 13 14 15 11 O 0.000000 12 C 3.405283 0.000000 13 O 4.448884 1.217418 0.000000 14 H 2.922966 3.379513 4.565845 0.000000 15 H 4.565832 2.265918 2.923007 2.765420 0.000000 16 H 4.614002 4.585735 5.598395 2.209131 3.335844 17 H 5.616420 5.581738 6.444629 3.825210 4.564963 18 H 5.601793 3.986695 4.612748 3.341271 2.209742 19 H 6.445155 5.103382 5.614921 4.567791 3.826004 20 H 3.551457 4.862979 5.910363 2.977893 4.768625 21 H 3.217701 3.892540 4.620077 4.041436 4.812852 22 H 4.616086 3.087972 3.218965 4.811793 4.043148 23 H 5.908470 3.496891 3.548494 4.769826 2.979330 16 17 18 19 20 16 H 0.000000 17 H 1.799312 0.000000 18 H 2.265250 2.885581 0.000000 19 H 2.886668 2.247956 1.799320 0.000000 20 H 2.497532 2.522800 4.195883 4.199834 0.000000 21 H 4.179781 4.085714 4.802482 4.714385 2.497464 22 H 4.801235 4.715928 4.180297 4.085020 4.313513 23 H 4.194709 4.200976 2.497005 2.523387 5.016740 21 22 23 21 H 0.000000 22 H 2.465567 0.000000 23 H 4.313536 2.497488 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): 1.1968361 0.7682776 0.6062519 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 459.0255215624 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=899243. SCF Done: E(RAM1) = -0.824715262773E-01 A.U. after 12 cycles Convg = 0.3178D-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=811133. 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=3.69D-02 Max=3.81D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.66D-03 Max=4.20D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.06D-04 Max=8.16D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.47D-04 Max=1.80D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.83D-05 Max=3.06D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.20D-06 Max=6.40D-05 LinEq1: Iter= 7 NonCon= 50 RMS=9.01D-07 Max=7.27D-06 LinEq1: Iter= 8 NonCon= 17 RMS=1.21D-07 Max=9.29D-07 LinEq1: Iter= 9 NonCon= 3 RMS=1.48D-08 Max=1.44D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=1.95D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.87 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 -0.001288700 0.000015063 0.000530817 2 6 -0.001288370 -0.000015397 0.000530359 3 6 -0.002568397 -0.000085063 0.001651001 4 6 -0.001491778 -0.000009328 0.000725749 5 6 -0.001491780 0.000011068 0.000724888 6 6 -0.002568452 0.000085284 0.001652617 7 8 0.000820721 0.000000088 0.000104066 8 6 0.002922436 0.000006157 -0.002347799 9 6 0.002923506 -0.000007508 -0.002349840 10 6 0.001429303 -0.000004478 -0.000775122 11 8 0.000824946 0.000055513 0.000126434 12 6 0.001429049 0.000004089 -0.000776091 13 8 0.000820881 -0.000055680 0.000127319 14 1 0.000289673 0.000006505 -0.000246399 15 1 0.000290004 -0.000006663 -0.000246816 16 1 0.000014311 0.000015634 0.000109791 17 1 -0.000129936 -0.000003041 -0.000081107 18 1 0.000014478 -0.000015781 0.000109489 19 1 -0.000130123 0.000003584 -0.000081343 20 1 -0.000324439 0.000007791 0.000227440 21 1 -0.000086390 0.000002979 0.000028372 22 1 -0.000086466 -0.000003024 0.000028441 23 1 -0.000324478 -0.000007794 0.000227735 ------------------------------------------------------------------- Cartesian Forces: Max 0.002923506 RMS 0.000964830 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: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25889 NET REACTION COORDINATE UP TO THIS POINT = 5.43609 # 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 -0.967962 0.722767 1.422031 2 6 0 -0.968979 -0.725580 1.420861 3 6 0 -1.677287 -1.408399 0.505503 4 6 0 -2.573533 -0.759827 -0.481767 5 6 0 -2.573363 0.762278 -0.479739 6 6 0 -1.675644 1.408043 0.508027 7 8 0 2.107610 0.000146 0.253479 8 6 0 0.475198 -0.675295 -1.305211 9 6 0 0.475028 0.675200 -1.305202 10 6 0 1.498762 -1.136580 -0.316236 11 8 0 1.887761 -2.224194 0.068204 12 6 0 1.498552 1.136730 -0.316301 13 8 0 1.887456 2.224433 0.067987 14 1 0 -0.125777 -1.382492 -1.877035 15 1 0 -0.126190 1.382228 -1.876978 16 1 0 -2.307640 -1.129510 -1.510434 17 1 0 -3.620049 -1.123328 -0.279071 18 1 0 -2.308894 1.134615 -1.507807 19 1 0 -3.619497 1.125497 -0.274529 20 1 0 -1.651731 -2.509181 0.467131 21 1 0 -0.346130 -1.235090 2.172599 22 1 0 -0.344106 1.230186 2.174347 23 1 0 -1.648583 2.508850 0.471412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448347 0.000000 3 C 2.425909 1.343809 0.000000 4 C 2.898342 2.489128 1.482769 0.000000 5 C 2.489097 2.898284 2.546663 1.522106 0.000000 6 C 1.343809 2.425899 2.816444 2.546675 1.482766 7 O 3.368506 3.369697 4.046352 4.799087 4.798954 8 C 3.387496 3.085392 2.906771 3.159108 3.470121 9 C 3.085819 3.388032 3.500357 3.468583 3.159376 10 C 3.544498 3.045682 3.291874 4.093034 4.496064 11 O 4.321178 3.498070 3.683249 4.727577 5.396377 12 C 3.045792 3.546074 4.151987 4.495128 4.092361 13 O 3.498835 4.323432 5.108452 5.395225 4.726183 14 H 4.003151 3.466792 2.843298 2.885480 3.541631 15 H 3.467986 4.003610 3.983681 3.538996 2.885354 16 H 3.718201 3.247717 2.130523 1.124954 2.170668 17 H 3.651764 3.174294 2.114508 1.126239 2.165947 18 H 3.248333 3.719247 3.304432 2.170646 1.124946 19 H 3.173507 3.650490 3.286527 2.165972 1.126249 20 H 3.438730 2.134710 1.101747 2.193255 3.528231 21 H 2.187060 1.101204 2.140379 3.497550 3.998117 22 H 1.101204 2.187059 3.394782 3.998179 3.497527 23 H 2.134717 3.438728 3.917503 3.528219 2.193267 6 7 8 9 10 6 C 0.000000 7 O 4.044747 0.000000 8 C 3.500607 2.355951 0.000000 9 C 2.906931 2.355952 1.350495 0.000000 10 C 4.151069 1.409758 1.496174 2.304046 0.000000 11 O 5.107294 2.242844 2.506131 3.505502 1.217382 12 C 3.290691 1.409760 2.304047 1.496174 2.273310 13 O 3.681822 2.242839 3.505505 2.506137 3.405160 14 H 3.984682 3.382129 1.090083 2.218570 2.266207 15 H 2.844244 3.382138 2.218555 1.090082 3.379464 16 H 3.303450 4.886916 2.827122 3.323001 3.989343 17 H 3.287563 5.861047 4.245556 4.588823 5.118963 18 H 2.130576 4.888216 3.326859 2.828839 4.590906 19 H 2.114424 5.860457 4.590391 4.246197 5.596008 20 H 3.917511 4.524933 3.320868 4.219544 3.524671 21 H 3.394784 3.351070 3.617058 4.051988 3.099618 22 H 2.140385 3.348677 4.050857 3.617492 3.898814 23 H 1.101748 4.522176 4.219670 3.320896 4.880095 11 12 13 14 15 11 O 0.000000 12 C 3.405163 0.000000 13 O 4.448627 1.217383 0.000000 14 H 2.923483 3.379469 4.565755 0.000000 15 H 4.565743 2.266223 2.923520 2.764719 0.000000 16 H 4.614307 4.587908 5.598141 2.226864 3.346925 17 H 5.627475 5.595473 6.454499 3.851051 4.586738 18 H 5.601547 3.989528 4.613045 3.352336 2.227509 19 H 6.455060 5.118232 5.625967 4.589566 3.851876 20 H 3.573285 4.881672 5.923873 3.015474 4.792201 21 H 3.224450 3.901667 4.624565 4.058302 4.826779 22 H 4.620586 3.099588 3.225701 4.825707 4.060029 23 H 5.921994 3.522451 3.570324 4.793400 3.016934 16 17 18 19 20 16 H 0.000000 17 H 1.799642 0.000000 18 H 2.264128 2.885694 0.000000 19 H 2.886778 2.248830 1.799650 0.000000 20 H 2.498895 2.520254 4.196368 4.199173 0.000000 21 H 4.174135 4.091664 4.797221 4.719718 2.497303 22 H 4.795961 4.721238 4.174660 4.090983 4.313623 23 H 4.195204 4.200312 2.498367 2.520832 5.018034 21 22 23 21 H 0.000000 22 H 2.465278 0.000000 23 H 4.313642 2.497324 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): 1.1941868 0.7626669 0.6034197 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 458.4550280171 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=899243. SCF Done: E(RAM1) = -0.830853976694E-01 A.U. after 12 cycles Convg = 0.3379D-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=811133. 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=3.69D-02 Max=3.66D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.60D-03 Max=4.08D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.95D-04 Max=8.09D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.46D-04 Max=1.78D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.82D-05 Max=3.06D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.14D-06 Max=6.25D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.89D-07 Max=7.87D-06 LinEq1: Iter= 8 NonCon= 16 RMS=1.20D-07 Max=9.09D-07 LinEq1: Iter= 9 NonCon= 3 RMS=1.47D-08 Max=1.48D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.49D-09 Max=1.84D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.75 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 -0.001331931 0.000010338 0.000600232 2 6 -0.001331625 -0.000010688 0.000599769 3 6 -0.002383403 -0.000066152 0.001524584 4 6 -0.001405266 -0.000008557 0.000687935 5 6 -0.001405438 0.000010110 0.000687335 6 6 -0.002383512 0.000066326 0.001526085 7 8 0.000791216 0.000000085 0.000065143 8 6 0.002777697 0.000003274 -0.002211502 9 6 0.002778667 -0.000004439 -0.002213300 10 6 0.001358640 -0.000004153 -0.000741889 11 8 0.000812285 0.000053081 0.000068643 12 6 0.001358450 0.000003823 -0.000742778 13 8 0.000808659 -0.000053210 0.000069326 14 1 0.000282134 0.000006504 -0.000236913 15 1 0.000282432 -0.000006643 -0.000237269 16 1 0.000006558 0.000013830 0.000102829 17 1 -0.000121274 -0.000002766 -0.000069532 18 1 0.000006666 -0.000013938 0.000102569 19 1 -0.000121463 0.000003229 -0.000069698 20 1 -0.000293150 0.000007582 0.000204598 21 1 -0.000096544 0.000002517 0.000039449 22 1 -0.000096611 -0.000002565 0.000039519 23 1 -0.000293188 -0.000007589 0.000204865 ------------------------------------------------------------------- Cartesian Forces: Max 0.002778667 RMS 0.000915060 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: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25889 NET REACTION COORDINATE UP TO THIS POINT = 5.69497 # 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 -0.974790 0.722808 1.425265 2 6 0 -0.975806 -0.725623 1.424094 3 6 0 -1.688962 -1.408672 0.512958 4 6 0 -2.580427 -0.759815 -0.478339 5 6 0 -2.580259 0.762273 -0.476314 6 6 0 -1.687320 1.408317 0.515489 7 8 0 2.110622 0.000147 0.253722 8 6 0 0.488914 -0.675203 -1.316210 9 6 0 0.488749 0.675103 -1.316210 10 6 0 1.505490 -1.136566 -0.319907 11 8 0 1.890858 -2.224066 0.068391 12 6 0 1.505279 1.136714 -0.319976 13 8 0 1.890540 2.224305 0.068176 14 1 0 -0.109456 -1.382172 -1.891090 15 1 0 -0.109854 1.381902 -1.891055 16 1 0 -2.307043 -1.128996 -1.505356 17 1 0 -3.628028 -1.123724 -0.282730 18 1 0 -2.308294 1.134098 -1.502745 19 1 0 -3.627489 1.125920 -0.278194 20 1 0 -1.668567 -2.509687 0.478797 21 1 0 -0.352223 -1.234960 2.175322 22 1 0 -0.350203 1.230053 2.177075 23 1 0 -1.665419 2.509357 0.483095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448431 0.000000 3 C 2.426016 1.343621 0.000000 4 C 2.898267 2.489021 1.482698 0.000000 5 C 2.488994 2.898215 2.546776 1.522088 0.000000 6 C 1.343620 2.426007 2.816990 2.546787 1.482695 7 O 3.378538 3.379726 4.060642 4.808263 4.808134 8 C 3.407719 3.107606 2.937172 3.182773 3.491645 9 C 3.108039 3.408257 3.525676 3.490108 3.183053 10 C 3.557342 3.060596 3.312436 4.106308 4.508148 11 O 4.328638 3.507282 3.698327 4.736596 5.404240 12 C 3.060707 3.558913 4.168447 4.507205 4.105638 13 O 3.508034 4.330881 5.119491 5.403073 4.735192 14 H 4.022182 3.488848 2.876628 2.913570 3.564421 15 H 3.490057 4.022653 4.007513 3.561804 2.913474 16 H 3.713842 3.242928 2.129280 1.125077 2.170362 17 H 3.656036 3.178995 2.115251 1.126126 2.166167 18 H 3.243553 3.714898 3.303378 2.170339 1.125069 19 H 3.178220 3.654779 3.287546 2.166192 1.126136 20 H 3.438917 2.134570 1.101734 2.193092 3.528334 21 H 2.187013 1.101193 2.140211 3.497510 3.998031 22 H 1.101192 2.187013 3.394765 3.998086 3.497491 23 H 2.134576 3.438915 3.918213 3.528325 2.193103 6 7 8 9 10 6 C 0.000000 7 O 4.059043 0.000000 8 C 3.525929 2.355997 0.000000 9 C 2.937345 2.355998 1.350306 0.000000 10 C 4.167535 1.409734 1.496296 2.304024 0.000000 11 O 5.118345 2.242714 2.506300 3.505454 1.217350 12 C 3.311262 1.409736 2.304023 1.496296 2.273280 13 O 3.696891 2.242709 3.505457 2.506306 3.405044 14 H 4.008503 3.382272 1.090109 2.218268 2.266493 15 H 2.877594 3.382281 2.218254 1.090108 3.379426 16 H 3.302397 4.887237 2.838852 3.332717 3.992588 17 H 3.288576 5.872220 4.268309 4.609957 5.133669 18 H 2.129336 4.888541 3.336576 2.840584 4.593470 19 H 2.115168 5.871645 4.611539 4.268972 5.609639 20 H 3.918220 4.542267 3.352925 4.244872 3.549370 21 H 3.394766 3.359113 3.634782 4.067723 3.112387 22 H 2.140217 3.356726 4.066590 3.635223 3.908887 23 H 1.101735 4.539519 4.245006 3.352972 4.898187 11 12 13 14 15 11 O 0.000000 12 C 3.405047 0.000000 13 O 4.448371 1.217351 0.000000 14 H 2.923971 3.379431 4.565674 0.000000 15 H 4.565663 2.266508 2.924004 2.764073 0.000000 16 H 4.615001 4.590465 5.598244 2.245502 3.358722 17 H 5.638452 5.609083 6.464288 3.877365 4.608950 18 H 5.601661 3.992779 4.613734 3.364121 2.246181 19 H 6.464880 5.132949 5.636937 4.611779 3.878222 20 H 3.594373 4.899753 5.936879 3.052619 4.815625 21 H 3.232477 3.911734 4.629964 4.076311 4.841707 22 H 4.625996 3.112360 3.233716 4.840623 4.078051 23 H 5.935013 3.547168 3.591414 4.816821 3.054100 16 17 18 19 20 16 H 0.000000 17 H 1.799956 0.000000 18 H 2.263096 2.885810 0.000000 19 H 2.886893 2.249649 1.799963 0.000000 20 H 2.500165 2.517996 4.196776 4.198577 0.000000 21 H 4.168926 4.096985 4.792372 4.724495 2.497176 22 H 4.791100 4.725996 4.169460 4.096314 4.313685 23 H 4.195621 4.199714 2.499637 2.518566 5.019047 21 22 23 21 H 0.000000 22 H 2.465014 0.000000 23 H 4.313702 2.497195 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): 1.1915030 0.7570458 0.6005755 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 457.8815947588 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=899243. SCF Done: E(RAM1) = -0.836676315971E-01 A.U. after 12 cycles Convg = 0.3485D-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=811133. 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=3.67D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.55D-03 Max=3.96D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.86D-04 Max=8.00D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.45D-04 Max=1.75D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.80D-05 Max=3.04D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.07D-06 Max=6.11D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.79D-07 Max=8.69D-06 LinEq1: Iter= 8 NonCon= 16 RMS=1.20D-07 Max=8.90D-07 LinEq1: Iter= 9 NonCon= 3 RMS=1.44D-08 Max=1.50D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.49D-09 Max=1.72D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.65 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 -0.001365642 0.000006512 0.000662263 2 6 -0.001365383 -0.000006883 0.000661822 3 6 -0.002215857 -0.000051190 0.001411609 4 6 -0.001321660 -0.000007806 0.000650975 5 6 -0.001322001 0.000009181 0.000650608 6 6 -0.002215987 0.000051317 0.001412979 7 8 0.000758710 0.000000088 0.000034422 8 6 0.002643760 0.000001054 -0.002087713 9 6 0.002644616 -0.000002045 -0.002089272 10 6 0.001293333 -0.000003663 -0.000712364 11 8 0.000797502 0.000049850 0.000015712 12 6 0.001293186 0.000003389 -0.000713160 13 8 0.000794306 -0.000049940 0.000016225 14 1 0.000273991 0.000006479 -0.000226965 15 1 0.000274254 -0.000006599 -0.000227265 16 1 0.000000320 0.000012180 0.000096189 17 1 -0.000113235 -0.000002456 -0.000059689 18 1 0.000000368 -0.000012255 0.000095962 19 1 -0.000113430 0.000002848 -0.000059788 20 1 -0.000265304 0.000007016 0.000184213 21 1 -0.000105228 0.000002126 0.000049358 22 1 -0.000105283 -0.000002178 0.000049425 23 1 -0.000265337 -0.000007025 0.000184452 ------------------------------------------------------------------- Cartesian Forces: Max 0.002644616 RMS 0.000869958 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: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25889 NET REACTION COORDINATE UP TO THIS POINT = 5.95386 # 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 -0.982138 0.722839 1.428965 2 6 0 -0.983154 -0.725656 1.427791 3 6 0 -1.700381 -1.408889 0.520238 4 6 0 -2.587248 -0.759803 -0.474931 5 6 0 -2.587081 0.762268 -0.472908 6 6 0 -1.698739 1.408534 0.522776 7 8 0 2.113656 0.000147 0.253868 8 6 0 0.502652 -0.675122 -1.327140 9 6 0 0.502490 0.675017 -1.327147 10 6 0 1.512236 -1.136552 -0.323618 11 8 0 1.894052 -2.223942 0.068383 12 6 0 1.512023 1.136699 -0.323691 13 8 0 1.893722 2.224181 0.068171 14 1 0 -0.092829 -1.381881 -1.905314 15 1 0 -0.093212 1.381606 -1.905298 16 1 0 -2.306790 -1.128527 -1.500329 17 1 0 -3.635835 -1.124092 -0.286030 18 1 0 -2.308041 1.133627 -1.497731 19 1 0 -3.635309 1.126310 -0.281496 20 1 0 -1.684605 -2.510076 0.489869 21 1 0 -0.359158 -1.234841 2.178761 22 1 0 -0.357140 1.229930 2.180516 23 1 0 -1.681459 2.509747 0.494181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448495 0.000000 3 C 2.426091 1.343456 0.000000 4 C 2.898176 2.488902 1.482635 0.000000 5 C 2.488879 2.898130 2.546861 1.522073 0.000000 6 C 1.343456 2.426083 2.817425 2.546872 1.482632 7 O 3.389260 3.390445 4.074704 4.817382 4.817257 8 C 3.428559 3.130466 2.967250 3.206386 3.513155 9 C 3.130905 3.429097 3.550794 3.511618 3.206679 10 C 3.570824 3.076238 3.332741 4.119539 4.520200 11 O 4.336723 3.517266 3.713277 4.745623 5.412116 12 C 3.076350 3.572389 4.184707 4.519250 4.118874 13 O 3.518005 4.338954 5.130413 5.410934 4.744212 14 H 4.042046 3.511823 2.910027 2.941955 3.587542 15 H 3.513044 4.042528 4.031511 3.584941 2.941889 16 H 3.709855 3.238550 2.128151 1.125191 2.170084 17 H 3.659845 3.183182 2.115930 1.126022 2.166370 18 H 3.239185 3.710922 3.302399 2.170059 1.125182 19 H 3.182417 3.658602 3.288458 2.166396 1.126032 20 H 3.439055 2.134453 1.101719 2.192956 3.528404 21 H 2.186963 1.101179 2.140063 3.497445 3.997928 22 H 1.101179 2.186963 3.394729 3.997977 3.497429 23 H 2.134458 3.439054 3.918769 3.528398 2.192966 6 7 8 9 10 6 C 0.000000 7 O 4.073109 0.000000 8 C 3.551047 2.356037 0.000000 9 C 2.967436 2.356038 1.350139 0.000000 10 C 4.183802 1.409710 1.496407 2.304005 0.000000 11 O 5.129279 2.242588 2.506456 3.505412 1.217319 12 C 3.331575 1.409712 2.304005 1.496406 2.273251 13 O 3.711835 2.242584 3.505414 2.506461 3.404932 14 H 4.032491 3.382402 1.090133 2.217996 2.266755 15 H 2.911012 3.382410 2.217984 1.090132 3.379393 16 H 3.301418 4.887889 2.851059 3.342876 3.996207 17 H 3.289484 5.883201 4.290986 4.631031 5.148223 18 H 2.128209 4.889201 3.346740 2.852807 4.596387 19 H 2.115847 5.882641 4.632629 4.291671 5.623125 20 H 3.918774 4.558915 3.384179 4.269631 3.573251 21 H 3.394730 3.368266 3.653401 4.084285 3.126287 22 H 2.140068 3.365884 4.083151 3.653847 3.919885 23 H 1.101720 4.556176 4.269771 3.384244 4.915687 11 12 13 14 15 11 O 0.000000 12 C 3.404934 0.000000 13 O 4.448124 1.217320 0.000000 14 H 2.924422 3.379397 4.565600 0.000000 15 H 4.565590 2.266769 2.924452 2.763487 0.000000 16 H 4.616045 4.593372 5.598673 2.264912 3.371157 17 H 5.649330 5.622547 6.473978 3.904028 4.631494 18 H 5.602104 3.996408 4.614777 3.376547 2.265629 19 H 6.474599 5.147516 5.647811 4.634326 3.904916 20 H 3.614735 4.917243 5.949407 3.089252 4.838858 21 H 3.241754 3.922726 4.636258 4.095390 4.857577 22 H 4.632300 3.126263 3.242980 4.856483 4.097139 23 H 5.947554 3.571065 3.611779 4.840051 3.090750 16 17 18 19 20 16 H 0.000000 17 H 1.800250 0.000000 18 H 2.262156 2.885923 0.000000 19 H 2.887006 2.250406 1.800257 0.000000 20 H 2.501335 2.516002 4.197118 4.198041 0.000000 21 H 4.164165 4.101715 4.787941 4.728748 2.497077 22 H 4.786656 4.730234 4.164708 4.101053 4.313711 23 H 4.195968 4.199179 2.500806 2.516566 5.019826 21 22 23 21 H 0.000000 22 H 2.464772 0.000000 23 H 4.313725 2.497094 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): 1.1887848 0.7514263 0.5977243 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 457.3061700035 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=899243. SCF Done: E(RAM1) = -0.842211258216E-01 A.U. after 12 cycles Convg = 0.3553D-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=811133. 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=3.72D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.50D-03 Max=3.85D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.76D-04 Max=7.91D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.45D-04 Max=1.73D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.78D-05 Max=3.02D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.01D-06 Max=5.99D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.70D-07 Max=9.40D-06 LinEq1: Iter= 8 NonCon= 16 RMS=1.19D-07 Max=8.72D-07 LinEq1: Iter= 9 NonCon= 3 RMS=1.42D-08 Max=1.50D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.48D-09 Max=1.67D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.56 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 -0.001390585 0.000003488 0.000716339 2 6 -0.001390389 -0.000003881 0.000715941 3 6 -0.002063695 -0.000039402 0.001310227 4 6 -0.001241398 -0.000007101 0.000615015 5 6 -0.001241905 0.000008304 0.000614857 6 6 -0.002063817 0.000039482 0.001311455 7 8 0.000724593 0.000000087 0.000009878 8 6 0.002518644 -0.000000630 -0.001973866 9 6 0.002519383 -0.000000197 -0.001975194 10 6 0.001232547 -0.000003081 -0.000685530 11 8 0.000781598 0.000046188 -0.000032388 12 6 0.001232429 0.000002866 -0.000686225 13 8 0.000778803 -0.000046238 -0.000032019 14 1 0.000265368 0.000006424 -0.000216777 15 1 0.000265596 -0.000006527 -0.000217027 16 1 -0.000004633 0.000010681 0.000089897 17 1 -0.000105762 -0.000002126 -0.000051337 18 1 -0.000004645 -0.000010723 0.000089698 19 1 -0.000105965 0.000002452 -0.000051370 20 1 -0.000240496 0.000006247 0.000166018 21 1 -0.000112557 0.000001805 0.000058060 22 1 -0.000112595 -0.000001860 0.000058119 23 1 -0.000240519 -0.000006257 0.000166227 ------------------------------------------------------------------- Cartesian Forces: Max 0.002519383 RMS 0.000828731 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: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25889 NET REACTION COORDINATE UP TO THIS POINT = 6.21275 # 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 -0.989979 0.722862 1.433119 2 6 0 -0.990994 -0.725681 1.431943 3 6 0 -1.711546 -1.409060 0.527351 4 6 0 -2.593974 -0.759793 -0.471555 5 6 0 -2.593811 0.762264 -0.469532 6 6 0 -1.709905 1.408705 0.529895 7 8 0 2.116697 0.000147 0.253929 8 6 0 0.516395 -0.675051 -1.337995 9 6 0 0.516237 0.674941 -1.338009 10 6 0 1.518991 -1.136539 -0.327369 11 8 0 1.897335 -2.223824 0.068182 12 6 0 1.518778 1.136684 -0.327446 13 8 0 1.896994 2.224064 0.067971 14 1 0 -0.075962 -1.381620 -1.919638 15 1 0 -0.076332 1.381341 -1.919639 16 1 0 -2.306840 -1.128102 -1.495366 17 1 0 -3.643464 -1.124428 -0.289007 18 1 0 -2.308095 1.133202 -1.492781 19 1 0 -3.642952 1.126666 -0.284471 20 1 0 -1.699881 -2.510371 0.500366 21 1 0 -0.366898 -1.234733 2.182897 22 1 0 -0.364882 1.229819 2.184657 23 1 0 -1.696735 2.510043 0.504693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448543 0.000000 3 C 2.426142 1.343312 0.000000 4 C 2.898076 2.488777 1.482579 0.000000 5 C 2.488756 2.898035 2.546922 1.522058 0.000000 6 C 1.343312 2.426134 2.817767 2.546932 1.482576 7 O 3.400623 3.401806 4.088528 4.826412 4.826292 8 C 3.449984 3.153940 2.996999 3.229906 3.534611 9 C 3.154383 3.450524 3.575701 3.533074 3.230213 10 C 3.584916 3.092573 3.352788 4.132700 4.532196 11 O 4.345411 3.527991 3.728096 4.754636 5.419986 12 C 3.092685 3.586476 4.200772 4.531238 4.132042 13 O 3.528718 4.347630 5.141223 5.418789 4.753220 14 H 4.062665 3.535624 2.943407 2.970521 3.610901 15 H 3.536854 4.063158 4.055616 3.608313 2.970483 16 H 3.706240 3.234584 2.127133 1.125294 2.169832 17 H 3.663220 3.186889 2.116545 1.125927 2.166557 18 H 3.235228 3.707319 3.301499 2.169806 1.125285 19 H 3.186132 3.661987 3.289269 2.166583 1.125937 20 H 3.439154 2.134356 1.101703 2.192842 3.528448 21 H 2.186909 1.101164 2.139931 3.497364 3.997814 22 H 1.101164 2.186910 3.394679 3.997857 3.497349 23 H 2.134360 3.439153 3.919196 3.528444 2.192850 6 7 8 9 10 6 C 0.000000 7 O 4.086939 0.000000 8 C 3.575956 2.356073 0.000000 9 C 2.997196 2.356073 1.349991 0.000000 10 C 4.199874 1.409686 1.496508 2.303989 0.000000 11 O 5.140100 2.242470 2.506597 3.505373 1.217290 12 C 3.351630 1.409687 2.303989 1.496507 2.273223 13 O 3.726648 2.242466 3.505376 2.506601 3.404824 14 H 4.056587 3.382517 1.090154 2.217754 2.266994 15 H 2.944406 3.382524 2.217743 1.090153 3.379364 16 H 3.300516 4.888830 2.863683 3.353430 4.000160 17 H 3.290291 5.893971 4.313553 4.652015 5.162612 18 H 2.127194 4.890153 3.357303 2.865451 4.599620 19 H 2.116462 5.893426 4.653629 4.314261 5.636452 20 H 3.919200 4.574899 3.414652 4.293834 3.596345 21 H 3.394679 3.378474 3.672891 4.101653 3.141282 22 H 2.139935 3.376097 4.100518 3.673340 3.931781 23 H 1.101704 4.572168 4.293980 3.414732 4.932624 11 12 13 14 15 11 O 0.000000 12 C 3.404826 0.000000 13 O 4.447888 1.217291 0.000000 14 H 2.924831 3.379368 4.565534 0.000000 15 H 4.565525 2.267006 2.924858 2.762961 0.000000 16 H 4.617400 4.596592 5.599398 2.284972 3.384151 17 H 5.660098 5.635854 6.483557 3.930926 4.654275 18 H 5.602846 4.000373 4.616135 3.389536 2.285727 19 H 6.484206 5.161919 5.658577 4.657112 3.931846 20 H 3.634399 4.934172 5.961489 3.125318 4.861868 21 H 3.252241 3.934617 4.643424 4.115460 4.874328 22 H 4.639476 3.141259 3.253454 4.873225 4.117216 23 H 5.959646 3.594175 3.631446 4.863057 3.126829 16 17 18 19 20 16 H 0.000000 17 H 1.800522 0.000000 18 H 2.261306 2.886031 0.000000 19 H 2.887116 2.251099 1.800527 0.000000 20 H 2.502401 2.514251 4.197402 4.197562 0.000000 21 H 4.159852 4.105894 4.783929 4.732509 2.497000 22 H 4.782631 4.733982 4.160404 4.105238 4.313708 23 H 4.196256 4.198701 2.501870 2.514810 5.020416 21 22 23 21 H 0.000000 22 H 2.464553 0.000000 23 H 4.313720 2.497015 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): 1.1860346 0.7458186 0.5948701 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 456.7296449566 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=899243. SCF Done: E(RAM1) = -0.847482987366E-01 A.U. after 11 cycles Convg = 0.9436D-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=811133. 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=3.76D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.46D-03 Max=3.75D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.67D-04 Max=7.81D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.44D-04 Max=1.70D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.76D-05 Max=2.98D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.95D-06 Max=5.88D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.62D-07 Max=9.94D-06 LinEq1: Iter= 8 NonCon= 16 RMS=1.19D-07 Max=8.55D-07 LinEq1: Iter= 9 NonCon= 3 RMS=1.39D-08 Max=1.47D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=1.73D-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 -0.001407452 0.000001175 0.000762171 2 6 -0.001407332 -0.000001588 0.000761830 3 6 -0.001925268 -0.000030143 0.001218982 4 6 -0.001164774 -0.000006456 0.000580169 5 6 -0.001165447 0.000007498 0.000580203 6 6 -0.001925357 0.000030174 0.001220056 7 8 0.000689997 0.000000088 -0.000010017 8 6 0.002400856 -0.000001889 -0.001868043 9 6 0.002401481 0.000001213 -0.001869157 10 6 0.001175650 -0.000002455 -0.000660639 11 8 0.000765253 0.000042342 -0.000075746 12 6 0.001175548 0.000002294 -0.000661241 13 8 0.000762835 -0.000042353 -0.000075481 14 1 0.000256389 0.000006338 -0.000206522 15 1 0.000256585 -0.000006426 -0.000206729 16 1 -0.000008488 0.000009330 0.000083977 17 1 -0.000098801 -0.000001788 -0.000044284 18 1 -0.000008559 -0.000009342 0.000083799 19 1 -0.000099015 0.000002055 -0.000044252 20 1 -0.000218403 0.000005394 0.000149800 21 1 -0.000118633 0.000001549 0.000065548 22 1 -0.000118653 -0.000001606 0.000065595 23 1 -0.000218412 -0.000005404 0.000149979 ------------------------------------------------------------------- Cartesian Forces: Max 0.002401481 RMS 0.000790745 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: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25889 NET REACTION COORDINATE UP TO THIS POINT = 6.47165 # OF POINTS ALONG THE PATH = 50 # 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 -0.998283 0.722878 1.437709 2 6 0 -0.999298 -0.725700 1.436531 3 6 0 -1.722467 -1.409193 0.534304 4 6 0 -2.600590 -0.759783 -0.468220 5 6 0 -2.600431 0.762259 -0.466197 6 6 0 -1.720826 1.408838 0.536854 7 8 0 2.119731 0.000148 0.253914 8 6 0 0.530128 -0.674987 -1.348765 9 6 0 0.529974 0.674873 -1.348785 10 6 0 1.525752 -1.136526 -0.331159 11 8 0 1.900703 -2.223714 0.067790 12 6 0 1.525539 1.136669 -0.331239 13 8 0 1.900352 2.223954 0.067580 14 1 0 -0.058916 -1.381389 -1.934000 15 1 0 -0.059275 1.381107 -1.934017 16 1 0 -2.307153 -1.127720 -1.490479 17 1 0 -3.650911 -1.124733 -0.291701 18 1 0 -2.308416 1.132822 -1.487905 19 1 0 -3.650413 1.126987 -0.287159 20 1 0 -1.714435 -2.510589 0.510316 21 1 0 -0.375402 -1.234634 2.187708 22 1 0 -0.373387 1.229717 2.189470 23 1 0 -1.711288 2.510261 0.514656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448578 0.000000 3 C 2.426171 1.343187 0.000000 4 C 2.897971 2.488650 1.482527 0.000000 5 C 2.488632 2.897935 2.546964 1.522044 0.000000 6 C 1.343187 2.426165 2.818032 2.546974 1.482525 7 O 3.412583 3.413763 4.102115 4.835329 4.835216 8 C 3.471960 3.177985 3.026415 3.253298 3.555982 9 C 3.178431 3.472501 3.600395 3.554442 3.253619 10 C 3.599587 3.109563 3.372581 4.145771 4.544118 11 O 4.354676 3.539421 3.742785 4.763616 5.427835 12 C 3.109675 3.601143 4.216648 4.543152 4.145121 13 O 3.540137 4.356886 5.151932 5.426624 4.762197 14 H 4.083965 3.560159 2.976693 2.999169 3.634415 15 H 3.561395 4.084467 4.079777 3.631838 2.999157 16 H 3.702990 3.231021 2.126224 1.125387 2.169606 17 H 3.666191 3.190151 2.117096 1.125842 2.166725 18 H 3.231675 3.704082 3.300682 2.169579 1.125378 19 H 3.189399 3.664965 3.289982 2.166752 1.125852 20 H 3.439221 2.134274 1.101687 2.192744 3.528471 21 H 2.186854 1.101148 2.139813 3.497270 3.997693 22 H 1.101147 2.186855 3.394618 3.997732 3.497258 23 H 2.134279 3.439219 3.919519 3.528469 2.192751 6 7 8 9 10 6 C 0.000000 7 O 4.100530 0.000000 8 C 3.600650 2.356104 0.000000 9 C 3.026622 2.356104 1.349860 0.000000 10 C 4.215755 1.409662 1.496598 2.303976 0.000000 11 O 5.150818 2.242359 2.506723 3.505337 1.217262 12 C 3.371431 1.409663 2.303975 1.496598 2.273195 13 O 3.741332 2.242356 3.505339 2.506726 3.404723 14 H 4.080739 3.382619 1.090172 2.217539 2.267208 15 H 2.977704 3.382626 2.217529 1.090172 3.379339 16 H 3.299695 4.890020 2.876667 3.364329 4.004405 17 H 3.291004 5.904520 4.335982 4.672880 5.176827 18 H 2.126287 4.891357 3.368214 2.878460 4.603134 19 H 2.117013 5.903990 4.674510 4.336715 5.649612 20 H 3.919522 4.590248 3.444370 4.317499 3.618694 21 H 3.394618 3.389681 3.693214 4.119795 3.157325 22 H 2.139817 3.387308 4.118658 3.693665 3.944541 23 H 1.101688 4.587523 4.317649 3.444462 4.949029 11 12 13 14 15 11 O 0.000000 12 C 3.404724 0.000000 13 O 4.447668 1.217263 0.000000 14 H 2.925198 3.379342 4.565473 0.000000 15 H 4.565465 2.267218 2.925221 2.762495 0.000000 16 H 4.619032 4.600089 5.600389 2.305564 3.397630 17 H 5.670750 5.648994 6.493020 3.957960 4.677209 18 H 5.603856 4.004635 4.617774 3.403014 2.306361 19 H 6.493695 5.176149 5.669230 4.680052 3.958913 20 H 3.653402 4.950570 5.973156 3.160779 4.884630 21 H 3.263891 3.947373 4.651433 4.136445 4.891896 22 H 4.647493 3.157301 3.265091 4.890784 4.138204 23 H 5.971323 3.616537 3.650452 4.885815 3.162299 16 17 18 19 20 16 H 0.000000 17 H 1.800768 0.000000 18 H 2.260544 2.886130 0.000000 19 H 2.887219 2.251724 1.800772 0.000000 20 H 2.503362 2.512721 4.197636 4.197135 0.000000 21 H 4.155978 4.109562 4.780327 4.735812 2.496941 22 H 4.779015 4.737278 4.156539 4.108910 4.313682 23 H 4.196490 4.198277 2.502829 2.513277 5.020854 21 22 23 21 H 0.000000 22 H 2.464352 0.000000 23 H 4.313692 2.496954 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): 1.1832565 0.7402314 0.5920159 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 456.1528404051 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=899243. SCF Done: E(RAM1) = -0.852511826701E-01 A.U. after 11 cycles Convg = 0.9879D-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=811133. 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=3.80D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.41D-03 Max=3.65D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.59D-04 Max=7.68D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.43D-04 Max=1.68D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.73D-05 Max=2.95D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.89D-06 Max=5.78D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.56D-07 Max=1.03D-05 LinEq1: Iter= 8 NonCon= 16 RMS=1.18D-07 Max=8.45D-07 LinEq1: Iter= 9 NonCon= 3 RMS=1.37D-08 Max=1.42D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.46D-09 Max=1.78D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.41 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 -0.001416877 -0.000000513 0.000799688 2 6 -0.001416849 0.000000078 0.000799423 3 6 -0.001799226 -0.000022875 0.001136708 4 6 -0.001092002 -0.000005884 0.000546550 5 6 -0.001092841 0.000006774 0.000546762 6 6 -0.001799264 0.000022868 0.001137627 7 8 0.000655810 0.000000088 -0.000026432 8 6 0.002289275 -0.000002812 -0.001768832 9 6 0.002289793 0.000002277 -0.001769754 10 6 0.001122143 -0.000001817 -0.000637117 11 8 0.000748915 0.000038478 -0.000114490 12 6 0.001122056 0.000001702 -0.000637625 13 8 0.000746836 -0.000038451 -0.000114306 14 1 0.000247171 0.000006226 -0.000196333 15 1 0.000247335 -0.000006296 -0.000196499 16 1 -0.000011391 0.000008122 0.000078446 17 1 -0.000092311 -0.000001453 -0.000038379 18 1 -0.000011522 -0.000008106 0.000078285 19 1 -0.000092538 0.000001664 -0.000038284 20 1 -0.000198733 0.000004541 0.000135372 21 1 -0.000123527 0.000001351 0.000071821 22 1 -0.000123523 -0.000001410 0.000071852 23 1 -0.000198730 -0.000004550 0.000135520 ------------------------------------------------------------------- Cartesian Forces: Max 0.002289793 RMS 0.000755490 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: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25889 NET REACTION COORDINATE UP TO THIS POINT = 6.73054 # 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 -1.007020 0.722888 1.442714 2 6 0 -1.008034 -0.725713 1.441535 3 6 0 -1.733155 -1.409294 0.541106 4 6 0 -2.607086 -0.759773 -0.464935 5 6 0 -2.606933 0.762255 -0.462910 6 6 0 -1.731515 1.408940 0.543662 7 8 0 2.122753 0.000148 0.253830 8 6 0 0.543837 -0.674930 -1.359443 9 6 0 0.543686 0.674813 -1.359468 10 6 0 1.532514 -1.136512 -0.334986 11 8 0 1.904152 -2.223612 0.067209 12 6 0 1.532299 1.136655 -0.335069 13 8 0 1.903793 2.223852 0.067000 14 1 0 -0.041744 -1.381185 -1.948349 15 1 0 -0.042093 1.380901 -1.948378 16 1 0 -2.307687 -1.127380 -1.485675 17 1 0 -3.658175 -1.125006 -0.294148 18 1 0 -2.308964 1.132484 -1.483110 19 1 0 -3.657693 1.127273 -0.289596 20 1 0 -1.728313 -2.510748 0.519752 21 1 0 -0.384627 -1.234546 2.193160 22 1 0 -0.382610 1.229623 2.194924 23 1 0 -1.725165 2.510420 0.524102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448602 0.000000 3 C 2.426184 1.343077 0.000000 4 C 2.897865 2.488524 1.482481 0.000000 5 C 2.488508 2.897833 2.546991 1.522030 0.000000 6 C 1.343077 2.426178 2.818236 2.547000 1.482479 7 O 3.425095 3.426273 4.115469 4.844118 4.844012 8 C 3.494444 3.202555 3.055499 3.276532 3.577237 9 C 3.203002 3.494986 3.624872 3.575694 3.276867 10 C 3.614805 3.127165 3.392129 4.158738 4.555952 11 O 4.364493 3.551521 3.757353 4.772554 5.435653 12 C 3.127276 3.616356 4.232344 4.554977 4.158096 13 O 3.552226 4.366694 5.162550 5.434428 4.771134 14 H 4.105873 3.585341 3.009826 3.027813 3.658013 15 H 3.586582 4.106382 4.103951 3.655445 3.027828 16 H 3.700093 3.227846 2.125419 1.125471 2.169405 17 H 3.668791 3.193004 2.117586 1.125767 2.166874 18 H 3.228510 3.701198 3.299947 2.169377 1.125461 19 H 3.192255 3.667569 3.290605 2.166902 1.125777 20 H 3.439262 2.134206 1.101671 2.192660 3.528476 21 H 2.186799 1.101131 2.139708 3.497171 3.997570 22 H 1.101130 2.186799 3.394550 3.997605 3.497160 23 H 2.134210 3.439261 3.919759 3.528476 2.192666 6 7 8 9 10 6 C 0.000000 7 O 4.113888 0.000000 8 C 3.625127 2.356131 0.000000 9 C 3.055713 2.356132 1.349744 0.000000 10 C 4.231457 1.409639 1.496680 2.303963 0.000000 11 O 5.161445 2.242258 2.506833 3.505303 1.217236 12 C 3.390986 1.409640 2.303963 1.496679 2.273168 13 O 3.755895 2.242256 3.505305 2.506835 3.404628 14 H 4.104904 3.382709 1.090189 2.217350 2.267398 15 H 3.010846 3.382714 2.217341 1.090188 3.379318 16 H 3.298954 4.891420 2.889954 3.375523 4.008904 17 H 3.291629 5.914844 4.358248 4.693601 5.190862 18 H 2.125483 4.892776 3.379426 2.891775 4.606896 19 H 2.117503 5.914328 4.695250 4.359006 5.662599 20 H 3.919762 4.604999 3.473365 4.340650 3.640342 21 H 3.394550 3.401826 3.714324 4.138669 3.174360 22 H 2.139712 3.399456 4.137531 3.714774 3.958124 23 H 1.101672 4.602280 4.340803 3.473467 4.964939 11 12 13 14 15 11 O 0.000000 12 C 3.404629 0.000000 13 O 4.447465 1.217236 0.000000 14 H 2.925520 3.379320 4.565418 0.000000 15 H 4.565411 2.267407 2.925540 2.762086 0.000000 16 H 4.620905 4.603830 5.601618 2.326582 3.411522 17 H 5.681285 5.661962 6.502366 3.985045 4.700223 18 H 5.605107 4.009155 4.619659 3.416910 2.327422 19 H 6.503066 5.190200 5.679769 4.703075 3.986032 20 H 3.671791 4.966474 5.984448 3.195614 4.907131 21 H 3.276649 3.960952 4.660251 4.158265 4.910217 22 H 4.656317 3.174333 3.277834 4.909096 4.160023 23 H 5.982621 3.638197 3.668842 4.908311 3.197140 16 17 18 19 20 16 H 0.000000 17 H 1.800989 0.000000 18 H 2.259866 2.886219 0.000000 19 H 2.887314 2.252283 1.800992 0.000000 20 H 2.504220 2.511390 4.197827 4.196754 0.000000 21 H 4.152526 4.112763 4.777119 4.738695 2.496894 22 H 4.775793 4.740156 4.153097 4.112114 4.313641 23 H 4.196680 4.197902 2.503683 2.511944 5.021170 21 22 23 21 H 0.000000 22 H 2.464170 0.000000 23 H 4.313649 2.496906 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): 1.1804558 0.7346717 0.5891637 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 455.5764987468 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=899243. SCF Done: E(RAM1) = -0.857314925416E-01 A.U. after 11 cycles Convg = 0.8593D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.84D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.38D-03 Max=3.56D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.51D-04 Max=7.53D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.42D-04 Max=1.66D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.71D-05 Max=2.90D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.83D-06 Max=5.70D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.50D-07 Max=1.05D-05 LinEq1: Iter= 8 NonCon= 16 RMS=1.17D-07 Max=8.46D-07 LinEq1: Iter= 9 NonCon= 3 RMS=1.34D-08 Max=1.36D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.45D-09 Max=1.83D-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 -0.001419453 -0.000001666 0.000829027 2 6 -0.001419522 0.000001216 0.000828852 3 6 -0.001684363 -0.000017172 0.001062370 4 6 -0.001023180 -0.000005383 0.000514242 5 6 -0.001024181 0.000006134 0.000514616 6 6 -0.001684336 0.000017122 0.001063131 7 8 0.000622672 0.000000095 -0.000040190 8 6 0.002183056 -0.000003477 -0.001675180 9 6 0.002183480 0.000003066 -0.001675932 10 6 0.001071629 -0.000001190 -0.000614603 11 8 0.000732850 0.000034712 -0.000148756 12 6 0.001071555 0.000001117 -0.000615018 13 8 0.000731076 -0.000034653 -0.000148628 14 1 0.000237810 0.000006088 -0.000186302 15 1 0.000237949 -0.000006143 -0.000186436 16 1 -0.000013487 0.000007052 0.000073310 17 1 -0.000086252 -0.000001131 -0.000033475 18 1 -0.000013676 -0.000007012 0.000073160 19 1 -0.000086494 0.000001291 -0.000033320 20 1 -0.000181256 0.000003745 0.000122573 21 1 -0.000127332 0.000001205 0.000076923 22 1 -0.000127308 -0.000001264 0.000076940 23 1 -0.000181238 -0.000003754 0.000122694 ------------------------------------------------------------------- Cartesian Forces: Max 0.002183480 RMS 0.000722540 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: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25890 NET REACTION COORDINATE UP TO THIS POINT = 6.98944 # 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 -1.016158 0.722894 1.448107 2 6 0 -1.017173 -0.725722 1.446927 3 6 0 -1.743625 -1.409371 0.547769 4 6 0 -2.613454 -0.759765 -0.461705 5 6 0 -2.613308 0.762251 -0.459678 6 6 0 -1.741985 1.409016 0.550328 7 8 0 2.125756 0.000148 0.253680 8 6 0 0.557509 -0.674880 -1.370021 9 6 0 0.557360 0.674760 -1.370050 10 6 0 1.539272 -1.136499 -0.338846 11 8 0 1.907682 -2.223519 0.066446 12 6 0 1.539057 1.136641 -0.338932 13 8 0 1.907314 2.223760 0.066237 14 1 0 -0.024492 -1.381009 -1.962641 15 1 0 -0.024832 1.380722 -1.962680 16 1 0 -2.308405 -1.127079 -1.480957 17 1 0 -3.665259 -1.125247 -0.296387 18 1 0 -2.309701 1.132187 -1.478401 19 1 0 -3.664794 1.127524 -0.291819 20 1 0 -1.741567 -2.510859 0.528708 21 1 0 -0.394525 -1.234465 2.199216 22 1 0 -0.392506 1.229538 2.200981 23 1 0 -1.738416 2.510531 0.533067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448616 0.000000 3 C 2.426185 1.342980 0.000000 4 C 2.897760 2.488403 1.482440 0.000000 5 C 2.488389 2.897732 2.547006 1.522017 0.000000 6 C 1.342980 2.426179 2.818389 2.547014 1.482438 7 O 3.438116 3.439292 4.128601 4.852767 4.852670 8 C 3.517392 3.227601 3.084253 3.299583 3.598354 9 C 3.228047 3.517935 3.649133 3.596806 3.299934 10 C 3.630533 3.145336 3.411445 4.171589 4.567687 11 O 4.374835 3.564254 3.771811 4.781442 5.443434 12 C 3.145445 3.632080 4.247873 4.566703 4.170957 13 O 3.564949 4.377029 5.173092 5.442195 4.780023 14 H 4.128318 3.611090 3.042759 3.056383 3.681634 15 H 3.612331 4.128834 4.128102 3.679072 3.056424 16 H 3.697529 3.225039 2.124711 1.125544 2.169227 17 H 3.671052 3.195485 2.118018 1.125701 2.167006 18 H 3.225714 3.698648 3.299292 2.169198 1.125534 19 H 3.194737 3.669830 3.291145 2.167034 1.125710 20 H 3.439283 2.134148 1.101655 2.192587 3.528468 21 H 2.186743 1.101113 2.139613 3.497068 3.997448 22 H 1.101113 2.186744 3.394478 3.997478 3.497059 23 H 2.134152 3.439282 3.919934 3.528469 2.192592 6 7 8 9 10 6 C 0.000000 7 O 4.127023 0.000000 8 C 3.649388 2.356155 0.000000 9 C 3.084472 2.356155 1.349640 0.000000 10 C 4.246990 1.409617 1.496753 2.303951 0.000000 11 O 5.171994 2.242167 2.506928 3.505269 1.217210 12 C 3.410309 1.409617 2.303951 1.496753 2.273141 13 O 3.770350 2.242164 3.505271 2.506930 3.404540 14 H 4.129047 3.382786 1.090203 2.217183 2.267565 15 H 3.043784 3.382790 2.217176 1.090202 3.379299 16 H 3.298292 4.892994 2.903490 3.386965 4.013617 17 H 3.292173 5.924942 4.380330 4.714159 5.204716 18 H 2.124778 4.894374 3.390890 2.905343 4.610869 19 H 2.117935 5.924442 4.715827 4.381114 5.675413 20 H 3.919935 4.619197 3.501677 4.363315 3.661341 21 H 3.394477 3.414849 3.736168 4.158231 3.192323 22 H 2.139616 3.412480 4.157089 3.736614 3.972483 23 H 1.101656 4.616482 4.363469 3.501785 4.980392 11 12 13 14 15 11 O 0.000000 12 C 3.404541 0.000000 13 O 4.447280 1.217211 0.000000 14 H 2.925801 3.379301 4.565367 0.000000 15 H 4.565361 2.267572 2.925817 2.761731 0.000000 16 H 4.622989 4.607778 5.603055 2.347926 3.425759 17 H 5.691706 5.674756 6.511599 4.012107 4.723253 18 H 5.606571 4.013895 4.621759 3.431155 2.348813 19 H 6.512322 5.204072 5.690196 4.726117 4.013129 20 H 3.689616 4.981923 5.995401 3.229819 4.929361 21 H 3.290455 3.975309 4.669838 4.180843 4.929225 22 H 4.665909 3.192291 3.291623 4.928096 4.182596 23 H 5.993580 3.659206 3.686668 4.930535 3.231345 16 17 18 19 20 16 H 0.000000 17 H 1.801184 0.000000 18 H 2.259268 2.886296 0.000000 19 H 2.887399 2.252776 1.801187 0.000000 20 H 2.504977 2.510238 4.197982 4.196415 0.000000 21 H 4.149475 4.115540 4.774287 4.741193 2.496858 22 H 4.772943 4.742655 4.150056 4.114891 4.313587 23 H 4.196831 4.197571 2.504436 2.510792 5.021393 21 22 23 21 H 0.000000 22 H 2.464005 0.000000 23 H 4.313594 2.496869 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): 1.1776389 0.7291450 0.5863146 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 455.0012737708 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=899243. SCF Done: E(RAM1) = -0.861906772026E-01 A.U. after 11 cycles Convg = 0.6807D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.88D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.34D-03 Max=3.48D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.43D-04 Max=7.55D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.42D-04 Max=1.64D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.68D-05 Max=2.85D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.78D-06 Max=5.62D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.45D-07 Max=1.07D-05 LinEq1: Iter= 8 NonCon= 14 RMS=1.16D-07 Max=8.46D-07 LinEq1: Iter= 9 NonCon= 3 RMS=1.31D-08 Max=1.28D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=1.88D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.30 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 -0.001415741 -0.000002367 0.000850483 2 6 -0.001415924 0.000001906 0.000850405 3 6 -0.001579587 -0.000012672 0.000995055 4 6 -0.000958343 -0.000004961 0.000483311 5 6 -0.000959507 0.000005578 0.000483838 6 6 -0.001579494 0.000012590 0.000995669 7 8 0.000591021 0.000000090 -0.000051922 8 6 0.002081533 -0.000003944 -0.001586295 9 6 0.002081897 0.000003645 -0.001586922 10 6 0.001023815 -0.000000570 -0.000592770 11 8 0.000717163 0.000031104 -0.000178738 12 6 0.001023747 0.000000550 -0.000593115 13 8 0.000715660 -0.000031022 -0.000178636 14 1 0.000228388 0.000005932 -0.000176489 15 1 0.000228507 -0.000005973 -0.000176599 16 1 -0.000014899 0.000006114 0.000068568 17 1 -0.000080591 -0.000000825 -0.000029442 18 1 -0.000015145 -0.000006048 0.000068427 19 1 -0.000080849 0.000000940 -0.000029228 20 1 -0.000165745 0.000003039 0.000111253 21 1 -0.000130120 0.000001103 0.000080902 22 1 -0.000130074 -0.000001161 0.000080903 23 1 -0.000165711 -0.000003047 0.000111344 ------------------------------------------------------------------- Cartesian Forces: Max 0.002081897 RMS 0.000691541 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: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25890 NET REACTION COORDINATE UP TO THIS POINT = 7.24833 # 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 -1.025668 0.722896 1.453862 2 6 0 -1.026685 -0.725727 1.452681 3 6 0 -1.753895 -1.409429 0.554302 4 6 0 -2.619690 -0.759756 -0.458535 5 6 0 -2.619553 0.762247 -0.456504 6 6 0 -1.752253 1.409073 0.556865 7 8 0 2.128739 0.000149 0.253470 8 6 0 0.571132 -0.674834 -1.380489 9 6 0 0.570986 0.674713 -1.380522 10 6 0 1.546025 -1.136486 -0.342737 11 8 0 1.911291 -2.223436 0.065505 12 6 0 1.545810 1.136628 -0.342825 13 8 0 1.910917 2.223678 0.065297 14 1 0 -0.007199 -1.380857 -1.976838 15 1 0 -0.007532 1.380569 -1.976887 16 1 0 -2.309270 -1.126814 -1.476328 17 1 0 -3.672167 -1.125459 -0.298454 18 1 0 -2.310591 1.131929 -1.473779 19 1 0 -3.671720 1.127742 -0.293866 20 1 0 -1.754250 -2.510935 0.537225 21 1 0 -0.405049 -1.234392 2.205833 22 1 0 -0.403025 1.229461 2.207597 23 1 0 -1.751096 2.510606 0.541591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448623 0.000000 3 C 2.426176 1.342895 0.000000 4 C 2.897659 2.488287 1.482402 0.000000 5 C 2.488275 2.897634 2.547011 1.522004 0.000000 6 C 1.342895 2.426170 2.818503 2.547019 1.482400 7 O 3.451606 3.452782 4.141527 4.861274 4.861186 8 C 3.540757 3.253070 3.112683 3.322433 3.619312 9 C 3.253514 3.541302 3.673181 3.617758 3.322801 10 C 3.646734 3.164030 3.430546 4.184318 4.579319 11 O 4.385674 3.577582 3.786175 4.790279 5.451178 12 C 3.164136 3.648278 4.263249 4.578324 4.183698 13 O 3.578266 4.387861 5.183573 5.449925 4.788864 14 H 4.151235 3.637327 3.075456 3.084821 3.705226 15 H 3.638567 4.151758 4.152203 3.702669 3.084889 16 H 3.695277 3.222575 2.124093 1.125608 2.169070 17 H 3.673008 3.197630 2.118396 1.125643 2.167120 18 H 3.223261 3.696413 3.298715 2.169040 1.125598 19 H 3.196881 3.671782 3.291608 2.167149 1.125653 20 H 3.439290 2.134099 1.101638 2.192522 3.528450 21 H 2.186688 1.101095 2.139527 3.496966 3.997328 22 H 1.101094 2.186689 3.394402 3.997355 3.496958 23 H 2.134102 3.439289 3.920056 3.528453 2.192526 6 7 8 9 10 6 C 0.000000 7 O 4.139953 0.000000 8 C 3.673435 2.356175 0.000000 9 C 3.112907 2.356175 1.349547 0.000000 10 C 4.262369 1.409595 1.496819 2.303940 0.000000 11 O 5.182481 2.242085 2.507009 3.505236 1.217186 12 C 3.429414 1.409595 2.303940 1.496818 2.273114 13 O 3.784711 2.242083 3.505237 2.507010 3.404458 14 H 4.153140 3.382851 1.090214 2.217038 2.267710 15 H 3.076485 3.382855 2.217031 1.090214 3.379283 16 H 3.297706 4.894708 2.917223 3.398610 4.018510 17 H 3.292642 5.934823 4.402210 4.734537 5.218392 18 H 2.124162 4.896117 3.402561 2.919114 4.615024 19 H 2.118312 5.934338 4.736225 4.403023 5.688056 20 H 3.920057 4.632889 3.529348 4.385525 3.681747 21 H 3.394401 3.428686 3.758688 4.178428 3.211149 22 H 2.139530 3.426317 4.177281 3.759127 3.987568 23 H 1.101640 4.630176 4.385677 3.529459 4.995430 11 12 13 14 15 11 O 0.000000 12 C 3.404459 0.000000 13 O 4.447114 1.217187 0.000000 14 H 2.926040 3.379285 4.565320 0.000000 15 H 4.565315 2.267716 2.926054 2.761426 0.000000 16 H 4.625254 4.611902 5.604675 2.369510 3.440280 17 H 5.702020 5.687380 6.520726 4.039083 4.746247 18 H 5.608222 4.018819 4.624046 3.445689 2.370447 19 H 6.521469 5.217767 5.700519 4.749124 4.040143 20 H 3.706936 4.996959 6.006057 3.263400 4.951322 21 H 3.305245 3.990393 4.680154 4.204102 4.948857 22 H 4.676229 3.211109 3.306394 4.947720 4.205847 23 H 6.004240 3.679618 3.703987 4.952488 3.264924 16 17 18 19 20 16 H 0.000000 17 H 1.801354 0.000000 18 H 2.258745 2.886361 0.000000 19 H 2.887474 2.253206 1.801357 0.000000 20 H 2.505640 2.509245 4.198108 4.196114 0.000000 21 H 4.146799 4.117934 4.771803 4.743344 2.496829 22 H 4.770441 4.744811 4.147390 4.117284 4.313526 23 H 4.196949 4.197280 2.505095 2.509801 5.021543 21 22 23 21 H 0.000000 22 H 2.463854 0.000000 23 H 4.313532 2.496839 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): 1.1748125 0.7236557 0.5834695 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 454.4277283339 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=899243. SCF Done: E(RAM1) = -0.866299590097E-01 A.U. after 11 cycles Convg = 0.6652D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.91D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.31D-03 Max=3.40D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.36D-04 Max=7.57D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.41D-04 Max=1.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.65D-05 Max=2.80D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.73D-06 Max=5.55D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.40D-07 Max=1.07D-05 LinEq1: Iter= 8 NonCon= 13 RMS=1.15D-07 Max=8.47D-07 LinEq1: Iter= 9 NonCon= 3 RMS=1.29D-08 Max=1.19D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=1.91D-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 -0.001406287 -0.000002704 0.000864477 2 6 -0.001406570 0.000002236 0.000864489 3 6 -0.001483888 -0.000009108 0.000933920 4 6 -0.000897473 -0.000004606 0.000453820 5 6 -0.000898801 0.000005103 0.000454490 6 6 -0.001483710 0.000008992 0.000934380 7 8 0.000561144 0.000000093 -0.000062067 8 6 0.001984211 -0.000004249 -0.001501604 9 6 0.001984501 0.000004056 -0.001502101 10 6 0.000978418 -0.000000023 -0.000571424 11 8 0.000701888 0.000027734 -0.000204619 12 6 0.000978361 0.000000029 -0.000571695 13 8 0.000700622 -0.000027623 -0.000204537 14 1 0.000218972 0.000005760 -0.000166938 15 1 0.000219071 -0.000005789 -0.000167025 16 1 -0.000015744 0.000005299 0.000064205 17 1 -0.000075299 -0.000000542 -0.000026160 18 1 -0.000016050 -0.000005210 0.000064071 19 1 -0.000075577 0.000000614 -0.000025886 20 1 -0.000151988 0.000002439 0.000101253 21 1 -0.000131970 0.000001038 0.000083827 22 1 -0.000131898 -0.000001094 0.000083808 23 1 -0.000151934 -0.000002445 0.000101316 ------------------------------------------------------------------- Cartesian Forces: Max 0.001984501 RMS 0.000662189 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: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25890 NET REACTION COORDINATE UP TO THIS POINT = 7.50723 # 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 -1.035521 0.722895 1.459947 2 6 0 -1.036540 -0.725729 1.458767 3 6 0 -1.763981 -1.409470 0.560717 4 6 0 -2.625796 -0.759749 -0.455428 5 6 0 -2.625668 0.762242 -0.453392 6 6 0 -1.762338 1.409113 0.563283 7 8 0 2.131702 0.000149 0.253200 8 6 0 0.584697 -0.674793 -1.390840 9 6 0 0.584552 0.674671 -1.390877 10 6 0 1.552771 -1.136473 -0.346654 11 8 0 1.914981 -2.223362 0.064395 12 6 0 1.552555 1.136615 -0.346743 13 8 0 1.914601 2.223604 0.064187 14 1 0 0.010101 -1.380727 -1.990912 15 1 0 0.009774 1.380439 -1.990968 16 1 0 -2.310250 -1.126583 -1.471785 17 1 0 -3.678907 -1.125643 -0.300384 18 1 0 -2.311601 1.131706 -1.469243 19 1 0 -3.678479 1.127929 -0.295770 20 1 0 -1.766419 -2.510983 0.545343 21 1 0 -0.416152 -1.234326 2.212965 22 1 0 -0.414121 1.229390 2.214727 23 1 0 -1.763259 2.510653 0.549712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448625 0.000000 3 C 2.426159 1.342819 0.000000 4 C 2.897562 2.488179 1.482368 0.000000 5 C 2.488168 2.897540 2.547009 1.521992 0.000000 6 C 1.342819 2.426154 2.818585 2.547017 1.482366 7 O 3.465530 3.466706 4.154268 4.869639 4.869561 8 C 3.564495 3.278912 3.140799 3.345068 3.640100 9 C 3.279353 3.565042 3.697022 3.638538 3.345454 10 C 3.663374 3.183204 3.449448 4.196924 4.590845 11 O 4.396983 3.591470 3.800463 4.799066 5.458886 12 C 3.183305 3.664916 4.278486 4.589839 4.196317 13 O 3.592143 4.399165 5.194010 5.457618 4.797657 14 H 4.174563 3.663982 3.107894 3.113081 3.728748 15 H 3.665218 4.175092 4.176230 3.726193 3.113176 16 H 3.693312 3.220428 2.123559 1.125663 2.168934 17 H 3.674690 3.199475 2.118725 1.125593 2.167218 18 H 3.221127 3.694467 3.298212 2.168902 1.125653 19 H 3.198722 3.673457 3.292000 2.167247 1.125603 20 H 3.439284 2.134056 1.101623 2.192463 3.528425 21 H 2.186634 1.101076 2.139449 3.496866 3.997212 22 H 1.101076 2.186635 3.394326 3.997237 3.496859 23 H 2.134059 3.439283 3.920139 3.528428 2.192466 6 7 8 9 10 6 C 0.000000 7 O 4.152695 0.000000 8 C 3.697274 2.356192 0.000000 9 C 3.141025 2.356192 1.349464 0.000000 10 C 4.277609 1.409573 1.496877 2.303929 0.000000 11 O 5.192922 2.242012 2.507076 3.505203 1.217163 12 C 3.448321 1.409574 2.303928 1.496876 2.273088 13 O 3.798996 2.242010 3.505204 2.507077 3.404384 14 H 4.177159 3.382906 1.090224 2.216911 2.267835 15 H 3.108923 3.382909 2.216906 1.090224 3.379268 16 H 3.297190 4.896533 2.931107 3.410417 4.023549 17 H 3.293045 5.944497 4.423876 4.754722 5.231893 18 H 2.123630 4.897976 3.414400 2.933040 4.619330 19 H 2.118640 5.944027 4.756433 4.424719 5.700533 20 H 3.920139 4.646125 3.556423 4.407312 3.701615 21 H 3.394324 3.443279 3.781824 4.199209 3.230771 22 H 2.139452 3.440906 4.198055 3.782253 4.003329 23 H 1.101624 4.643411 4.407461 3.556534 5.010095 11 12 13 14 15 11 O 0.000000 12 C 3.404384 0.000000 13 O 4.446966 1.217164 0.000000 14 H 2.926242 3.379270 4.565277 0.000000 15 H 4.565273 2.267840 2.926253 2.761166 0.000000 16 H 4.627673 4.616172 5.606455 2.391257 3.455029 17 H 5.712236 5.699838 6.529755 4.065923 4.769160 18 H 5.610038 4.023895 4.626493 3.460456 2.392248 19 H 6.530518 5.231290 5.710746 4.772052 4.067023 20 H 3.723807 5.011624 6.016455 3.296374 4.973017 21 H 3.320953 4.006155 4.691156 4.227967 4.969051 22 H 4.687232 3.230720 3.322082 4.967904 4.229701 23 H 6.014639 3.699491 3.720858 4.974174 3.297891 16 17 18 19 20 16 H 0.000000 17 H 1.801500 0.000000 18 H 2.258291 2.886413 0.000000 19 H 2.887540 2.253576 1.801502 0.000000 20 H 2.506216 2.508392 4.198209 4.195846 0.000000 21 H 4.144466 4.119989 4.769643 4.745185 2.496805 22 H 4.768258 4.746661 4.145070 4.119335 4.313460 23 H 4.197039 4.197025 2.505664 2.508951 5.021639 21 22 23 21 H 0.000000 22 H 2.463718 0.000000 23 H 4.313465 2.496814 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): 1.1719838 0.7182068 0.5806281 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 453.8563326247 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=899243. SCF Done: E(RAM1) = -0.870503665058E-01 A.U. after 11 cycles Convg = 0.6970D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.28D-03 Max=3.32D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.29D-04 Max=7.59D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.40D-04 Max=1.60D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.62D-05 Max=2.75D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.68D-06 Max=5.49D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.35D-07 Max=1.07D-05 LinEq1: Iter= 8 NonCon= 11 RMS=1.14D-07 Max=8.47D-07 LinEq1: Iter= 9 NonCon= 3 RMS=1.26D-08 Max=1.08D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.42D-09 Max=1.94D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.22 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 -0.001391576 -0.000002751 0.000871488 2 6 -0.001391971 0.000002281 0.000871601 3 6 -0.001396298 -0.000006254 0.000878175 4 6 -0.000840495 -0.000004317 0.000425794 5 6 -0.000842001 0.000004702 0.000426611 6 6 -0.001396027 0.000006115 0.000878485 7 8 0.000533204 0.000000089 -0.000070929 8 6 0.001890653 -0.000004438 -0.001420610 9 6 0.001890887 0.000004336 -0.001421003 10 6 0.000935192 0.000000519 -0.000550436 11 8 0.000686997 0.000024585 -0.000226597 12 6 0.000935141 -0.000000477 -0.000550653 13 8 0.000685939 -0.000024456 -0.000226513 14 1 0.000209605 0.000005579 -0.000157671 15 1 0.000209690 -0.000005596 -0.000157740 16 1 -0.000016136 0.000004597 0.000060205 17 1 -0.000070352 -0.000000287 -0.000023505 18 1 -0.000016499 -0.000004484 0.000060072 19 1 -0.000070651 0.000000319 -0.000023172 20 1 -0.000139788 0.000001945 0.000092428 21 1 -0.000132952 0.000001001 0.000085774 22 1 -0.000132853 -0.000001055 0.000085737 23 1 -0.000139710 -0.000001951 0.000092459 ------------------------------------------------------------------- Cartesian Forces: Max 0.001890887 RMS 0.000634225 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: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25890 NET REACTION COORDINATE UP TO THIS POINT = 7.76614 # 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 -1.045688 0.722892 1.466332 2 6 0 -1.046711 -0.725729 1.465153 3 6 0 -1.773903 -1.409499 0.567025 4 6 0 -2.631772 -0.759741 -0.452386 5 6 0 -2.631656 0.762237 -0.450343 6 6 0 -1.772258 1.409141 0.569592 7 8 0 2.134648 0.000150 0.252873 8 6 0 0.598196 -0.674756 -1.401069 9 6 0 0.598052 0.674633 -1.401108 10 6 0 1.559509 -1.136460 -0.350593 11 8 0 1.918754 -2.223297 0.063123 12 6 0 1.559294 1.136602 -0.350684 13 8 0 1.918368 2.223540 0.062916 14 1 0 0.027379 -1.380617 -2.004837 15 1 0 0.027059 1.380330 -2.004900 16 1 0 -2.311315 -1.126382 -1.467326 17 1 0 -3.685485 -1.125801 -0.302207 18 1 0 -2.312703 1.131515 -1.464790 19 1 0 -3.685079 1.128086 -0.297560 20 1 0 -1.778126 -2.511010 0.553100 21 1 0 -0.427788 -1.234266 2.220567 22 1 0 -0.425748 1.229325 2.222324 23 1 0 -1.774959 2.510680 0.557471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448622 0.000000 3 C 2.426137 1.342752 0.000000 4 C 2.897471 2.488078 1.482337 0.000000 5 C 2.488069 2.897451 2.547002 1.521980 0.000000 6 C 1.342752 2.426133 2.818642 2.547009 1.482335 7 O 3.479854 3.481030 4.166843 4.877867 4.877802 8 C 3.588560 3.305079 3.168611 3.367479 3.660707 9 C 3.305514 3.589110 3.720662 3.659135 3.367884 10 C 3.680416 3.202815 3.468172 4.209408 4.602268 11 O 4.408734 3.605881 3.814695 4.807809 5.466561 12 C 3.202911 3.681957 4.293603 4.601249 4.208817 13 O 3.606543 4.410913 5.204418 5.465279 4.806408 14 H 4.198242 3.690986 3.140053 3.141127 3.752166 15 H 3.692217 4.198778 4.200168 3.749611 3.141250 16 H 3.691609 3.218569 2.123100 1.125710 2.168815 17 H 3.676129 3.201055 2.119008 1.125551 2.167300 18 H 3.219282 3.692785 3.297777 2.168783 1.125699 19 H 3.200294 3.674885 3.292331 2.167330 1.125561 20 H 3.439270 2.134019 1.101607 2.192409 3.528394 21 H 2.186582 1.101057 2.139377 3.496769 3.997102 22 H 1.101057 2.186582 3.394250 3.997124 3.496763 23 H 2.134022 3.439269 3.920191 3.528398 2.192412 6 7 8 9 10 6 C 0.000000 7 O 4.165271 0.000000 8 C 3.720912 2.356206 0.000000 9 C 3.168837 2.356206 1.349389 0.000000 10 C 4.292727 1.409553 1.496928 2.303918 0.000000 11 O 5.203334 2.241948 2.507132 3.505171 1.217141 12 C 3.467048 1.409553 2.303917 1.496927 2.273062 13 O 3.813225 2.241947 3.505171 2.507132 3.404317 14 H 4.201087 3.382951 1.090233 2.216802 2.267941 15 H 3.141080 3.382953 2.216797 1.090232 3.379256 16 H 3.296741 4.898444 2.945099 3.422347 4.028707 17 H 3.293388 5.953977 4.445319 4.774708 5.245229 18 H 2.123174 4.899928 3.426370 2.947082 4.623762 19 H 2.118922 5.953524 4.776444 4.446195 5.712853 20 H 3.920190 4.658956 3.582947 4.428710 3.721003 21 H 3.394248 3.458567 3.805515 4.220518 3.251121 22 H 2.139380 3.456189 4.219356 3.805931 4.019713 23 H 1.101609 4.656240 4.428853 3.583055 5.024429 11 12 13 14 15 11 O 0.000000 12 C 3.404316 0.000000 13 O 4.446837 1.217141 0.000000 14 H 2.926408 3.379257 4.565237 0.000000 15 H 4.565233 2.267945 2.926417 2.760947 0.000000 16 H 4.630224 4.620563 5.608372 2.413099 3.469955 17 H 5.722365 5.712138 6.538698 4.092584 4.791956 18 H 5.611997 4.029096 4.629078 3.475406 2.414149 19 H 6.539480 5.244649 5.720890 4.794866 4.093727 20 H 3.740291 5.025960 6.026634 3.328766 4.994455 21 H 3.337515 4.022542 4.702801 4.252368 4.989747 22 H 4.698876 3.251055 3.338621 4.988589 4.254088 23 H 6.024817 3.718881 3.737338 4.995602 3.330271 16 17 18 19 20 16 H 0.000000 17 H 1.801623 0.000000 18 H 2.257900 2.886452 0.000000 19 H 2.887596 2.253892 1.801625 0.000000 20 H 2.506712 2.507663 4.198290 4.195607 0.000000 21 H 4.142448 4.121741 4.767776 4.746749 2.496785 22 H 4.766366 4.748239 4.143064 4.121081 4.313392 23 H 4.197107 4.196802 2.506153 2.508227 5.021693 21 22 23 21 H 0.000000 22 H 2.463593 0.000000 23 H 4.313395 2.496793 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): 1.1691600 0.7128002 0.5777900 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 453.2874681324 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=899243. SCF Done: E(RAM1) = -0.874527630523E-01 A.U. after 11 cycles Convg = 0.6700D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.97D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.26D-03 Max=3.25D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.22D-04 Max=7.61D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.40D-04 Max=1.58D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.58D-05 Max=2.69D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.64D-06 Max=5.44D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.31D-07 Max=1.06D-05 LinEq1: Iter= 8 NonCon= 11 RMS=1.13D-07 Max=8.78D-07 LinEq1: Iter= 9 NonCon= 3 RMS=1.24D-08 Max=9.94D-08 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=1.97D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.19 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 -0.001372098 -0.000002570 0.000872073 2 6 -0.001372613 0.000002104 0.000872295 3 6 -0.001315902 -0.000003952 0.000827078 4 6 -0.000787322 -0.000004086 0.000399262 5 6 -0.000789004 0.000004371 0.000400220 6 6 -0.001315534 0.000003788 0.000827241 7 8 0.000507251 0.000000086 -0.000078742 8 6 0.001800498 -0.000004544 -0.001342943 9 6 0.001800695 0.000004523 -0.001343259 10 6 0.000893938 0.000001025 -0.000529691 11 8 0.000672413 0.000021690 -0.000244889 12 6 0.000893899 -0.000000952 -0.000529854 13 8 0.000671531 -0.000021549 -0.000244796 14 1 0.000200327 0.000005389 -0.000148703 15 1 0.000200400 -0.000005397 -0.000148757 16 1 -0.000016175 0.000003996 0.000056540 17 1 -0.000065725 -0.000000058 -0.000021367 18 1 -0.000016597 -0.000003859 0.000056408 19 1 -0.000066048 0.000000050 -0.000020974 20 1 -0.000128947 0.000001552 0.000084631 21 1 -0.000133132 0.000000987 0.000086825 22 1 -0.000133005 -0.000001037 0.000086768 23 1 -0.000128852 -0.000001557 0.000084636 ------------------------------------------------------------------- Cartesian Forces: Max 0.001800695 RMS 0.000607431 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: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25890 NET REACTION COORDINATE UP TO THIS POINT = 8.02504 # 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 -1.056144 0.722887 1.472988 2 6 0 -1.057172 -0.725728 1.471811 3 6 0 -1.783682 -1.409519 0.573237 4 6 0 -2.637625 -0.759734 -0.449407 5 6 0 -2.637523 0.762233 -0.447356 6 6 0 -1.782033 1.409159 0.575804 7 8 0 2.137582 0.000150 0.252488 8 6 0 0.611621 -0.674723 -1.411168 9 6 0 0.611479 0.674600 -1.411209 10 6 0 1.566242 -1.136448 -0.354552 11 8 0 1.922610 -2.223240 0.061697 12 6 0 1.566026 1.136590 -0.354644 13 8 0 1.922220 2.223485 0.061490 14 1 0 0.044614 -1.380526 -2.018594 15 1 0 0.044298 1.380240 -2.018662 16 1 0 -2.312442 -1.126210 -1.462947 17 1 0 -3.691913 -1.125936 -0.303950 18 1 0 -2.313875 1.131355 -1.460415 19 1 0 -3.691531 1.128216 -0.299264 20 1 0 -1.789427 -2.511023 0.560536 21 1 0 -0.439912 -1.234212 2.228592 22 1 0 -0.437859 1.229267 2.230343 23 1 0 -1.786250 2.510691 0.564906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448615 0.000000 3 C 2.426111 1.342693 0.000000 4 C 2.897386 2.487985 1.482309 0.000000 5 C 2.487977 2.897368 2.546990 1.521968 0.000000 6 C 1.342693 2.426107 2.818680 2.546997 1.482307 7 O 3.494546 3.495725 4.179277 4.885968 4.885916 8 C 3.612909 3.331522 3.196133 3.389662 3.681129 9 C 3.331950 3.613463 3.744112 3.679545 3.390089 10 C 3.697828 3.222823 3.486739 4.221777 4.613593 11 O 4.420903 3.620782 3.828892 4.816515 5.474212 12 C 3.222912 3.699369 4.308616 4.612559 4.221204 13 O 3.621432 4.423079 5.214816 5.472914 4.815126 14 H 4.222221 3.718281 3.171922 3.168932 3.775455 15 H 3.719503 4.222764 4.224003 3.772898 3.169085 16 H 3.690142 3.216969 2.122709 1.125749 2.168713 17 H 3.677354 3.202399 2.119251 1.125516 2.167368 18 H 3.217698 3.691342 3.297405 2.168679 1.125738 19 H 3.201629 3.676094 3.292605 2.167399 1.125526 20 H 3.439250 2.133986 1.101592 2.192358 3.528359 21 H 2.186531 1.101038 2.139311 3.496677 3.996998 22 H 1.101038 2.186532 3.394176 3.997018 3.496672 23 H 2.133989 3.439249 3.920219 3.528364 2.192361 6 7 8 9 10 6 C 0.000000 7 O 4.177706 0.000000 8 C 3.744356 2.356218 0.000000 9 C 3.196358 2.356218 1.349322 0.000000 10 C 4.307740 1.409533 1.496973 2.303907 0.000000 11 O 5.213733 2.241892 2.507176 3.505138 1.217120 12 C 3.485617 1.409532 2.303907 1.496972 2.273038 13 O 3.827419 2.241891 3.505139 2.507176 3.404256 14 H 4.224912 3.382986 1.090239 2.216708 2.268030 15 H 3.172945 3.382988 2.216704 1.090239 3.379244 16 H 3.296351 4.900420 2.959166 3.434371 4.033959 17 H 3.293678 5.963280 4.466535 4.794490 5.258409 18 H 2.122785 4.901951 3.438439 2.961206 4.628300 19 H 2.119163 5.962845 4.796252 4.467447 5.725027 20 H 3.920218 4.671432 3.608967 4.449755 3.739967 21 H 3.394173 3.474494 3.829700 4.242304 3.272131 22 H 2.139314 3.472107 4.241130 3.830100 4.036670 23 H 1.101593 4.668712 4.449889 3.609067 5.038474 11 12 13 14 15 11 O 0.000000 12 C 3.404255 0.000000 13 O 4.446725 1.217120 0.000000 14 H 2.926542 3.379245 4.565200 0.000000 15 H 4.565197 2.268034 2.926548 2.760766 0.000000 16 H 4.632891 4.625052 5.610411 2.434980 3.485015 17 H 5.732421 5.724292 6.547568 4.119035 4.814606 18 H 5.614083 4.034400 4.631786 3.490498 2.436096 19 H 6.548369 5.257855 5.730964 4.817536 4.120226 20 H 3.756444 5.040009 6.036632 3.360600 5.015649 21 H 3.354865 4.039505 4.715046 4.277237 5.010887 22 H 4.711119 3.272048 3.355944 5.009716 4.278938 23 H 6.034812 3.737844 3.753486 5.016782 3.362090 16 17 18 19 20 16 H 0.000000 17 H 1.801725 0.000000 18 H 2.257566 2.886479 0.000000 19 H 2.887643 2.254157 1.801726 0.000000 20 H 2.507136 2.507041 4.198357 4.195392 0.000000 21 H 4.140711 4.123228 4.766174 4.748069 2.496767 22 H 4.764736 4.749578 4.141342 4.122560 4.313323 23 H 4.197155 4.196608 2.506568 2.507613 5.021716 21 22 23 21 H 0.000000 22 H 2.463480 0.000000 23 H 4.313325 2.496774 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): 1.1663479 0.7074369 0.5749544 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 452.7214319985 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=899243. DSYEVD returned Info= 2078 IAlg= 4 N= 62 NDim= 62 NE2= 539861 trying DSYEV. SCF Done: E(RAM1) = -0.878378732211E-01 A.U. after 11 cycles Convg = 0.6339D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.00D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.23D-03 Max=3.19D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.16D-04 Max=7.64D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.39D-04 Max=1.56D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.55D-05 Max=2.63D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.60D-06 Max=5.39D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.27D-07 Max=1.05D-05 LinEq1: Iter= 8 NonCon= 11 RMS=1.12D-07 Max=8.48D-07 LinEq1: Iter= 9 NonCon= 3 RMS=1.22D-08 Max=9.85D-08 LinEq1: Iter= 10 NonCon= 0 RMS=2.39D-09 Max=1.99D-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 -0.001348304 -0.000002227 0.000866803 2 6 -0.001348925 0.000001770 0.000867123 3 6 -0.001241861 -0.000002071 0.000779981 4 6 -0.000737818 -0.000003903 0.000374227 5 6 -0.000739679 0.000004094 0.000375321 6 6 -0.001241388 0.000001890 0.000779999 7 8 0.000483296 0.000000084 -0.000085646 8 6 0.001713452 -0.000004574 -0.001268309 9 6 0.001713630 0.000004622 -0.001268568 10 6 0.000854463 0.000001474 -0.000509127 11 8 0.000658033 0.000019058 -0.000259723 12 6 0.000854434 -0.000001380 -0.000509246 13 8 0.000657308 -0.000018905 -0.000259609 14 1 0.000191167 0.000005200 -0.000140032 15 1 0.000191231 -0.000005199 -0.000140076 16 1 -0.000015953 0.000003485 0.000053181 17 1 -0.000061403 0.000000145 -0.000019644 18 1 -0.000016437 -0.000003325 0.000053047 19 1 -0.000061752 -0.000000187 -0.000019190 20 1 -0.000119299 0.000001245 0.000077725 21 1 -0.000132581 0.000000991 0.000087066 22 1 -0.000132429 -0.000001036 0.000086992 23 1 -0.000119185 -0.000001250 0.000077706 ------------------------------------------------------------------- Cartesian Forces: Max 0.001713630 RMS 0.000581622 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: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25890 NET REACTION COORDINATE UP TO THIS POINT = 8.28394 # 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 -1.066864 0.722880 1.479884 2 6 0 -1.067897 -0.725725 1.478710 3 6 0 -1.793335 -1.409531 0.579361 4 6 0 -2.643361 -0.759728 -0.446491 5 6 0 -2.643275 0.762228 -0.444432 6 6 0 -1.791683 1.409169 0.581928 7 8 0 2.140508 0.000151 0.252047 8 6 0 0.624969 -0.674692 -1.421134 9 6 0 0.624828 0.674570 -1.421177 10 6 0 1.572969 -1.136435 -0.358526 11 8 0 1.926553 -2.223192 0.060126 12 6 0 1.572753 1.136579 -0.358619 13 8 0 1.926159 2.223437 0.059920 14 1 0 0.061784 -1.380451 -2.032166 15 1 0 0.061473 1.380167 -2.032239 16 1 0 -2.313610 -1.126061 -1.458640 17 1 0 -3.698201 -1.126050 -0.305636 18 1 0 -2.315096 1.131221 -1.456113 19 1 0 -3.697845 1.128322 -0.300904 20 1 0 -1.800370 -2.511024 0.567686 21 1 0 -0.452480 -1.234164 2.236993 22 1 0 -0.450412 1.229213 2.238735 23 1 0 -1.797180 2.510690 0.572054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448606 0.000000 3 C 2.426083 1.342639 0.000000 4 C 2.897307 2.487899 1.482283 0.000000 5 C 2.487892 2.897291 2.546976 1.521957 0.000000 6 C 1.342639 2.426078 2.818702 2.546982 1.482281 7 O 3.509581 3.510764 4.191594 4.893954 4.893918 8 C 3.637501 3.358198 3.223377 3.411619 3.701365 9 C 3.358617 3.638061 3.767378 3.699768 3.412069 10 C 3.715579 3.243192 3.505170 4.234040 4.624826 11 O 4.433464 3.636141 3.843074 4.825195 5.481846 12 C 3.243273 3.717120 4.323543 4.623778 4.233485 13 O 3.636778 4.435639 5.225218 5.480533 4.823819 14 H 4.246451 3.745810 3.203496 3.196478 3.798594 15 H 3.747022 4.247001 4.247726 3.796034 3.196661 16 H 3.688886 3.215602 2.122379 1.125781 2.168625 17 H 3.678391 3.203538 2.119457 1.125486 2.167424 18 H 3.216349 3.690114 3.297091 2.168590 1.125769 19 H 3.202756 3.677110 3.292829 2.167455 1.125496 20 H 3.439225 2.133957 1.101577 2.192311 3.528321 21 H 2.186482 1.101019 2.139250 3.496590 3.996899 22 H 1.101019 2.186483 3.394103 3.996918 3.496585 23 H 2.133959 3.439224 3.920230 3.528327 2.192314 6 7 8 9 10 6 C 0.000000 7 O 4.190021 0.000000 8 C 3.767617 2.356227 0.000000 9 C 3.223599 2.356227 1.349262 0.000000 10 C 4.322666 1.409513 1.497013 2.303896 0.000000 11 O 5.224136 2.241844 2.507210 3.505106 1.217099 12 C 3.504049 1.409513 2.303896 1.497012 2.273014 13 O 3.841597 2.241843 3.505106 2.507209 3.404201 14 H 4.248624 3.383014 1.090245 2.216627 2.268104 15 H 3.204511 3.383015 2.216624 1.090244 3.379234 16 H 3.296016 4.902446 2.973279 3.446461 4.039289 17 H 3.293922 5.972426 4.487522 4.814067 5.271446 18 H 2.122458 4.904033 3.450584 2.975383 4.632927 19 H 2.119368 5.972009 4.815859 4.488475 5.737066 20 H 3.920229 4.683604 3.634527 4.470477 3.758560 21 H 3.394100 3.491007 3.854322 4.264512 3.293739 22 H 2.139253 3.488609 4.263325 3.854702 4.054150 23 H 1.101579 4.680877 4.470600 3.634616 5.052268 11 12 13 14 15 11 O 0.000000 12 C 3.404200 0.000000 13 O 4.446629 1.217100 0.000000 14 H 2.926646 3.379235 4.565165 0.000000 15 H 4.565162 2.268106 2.926651 2.760618 0.000000 16 H 4.635658 4.629623 5.612558 2.456856 3.500173 17 H 5.742418 5.736310 6.556380 4.145252 4.837089 18 H 5.616284 4.039789 4.634602 3.505694 2.458043 19 H 6.557197 5.270920 5.740983 4.840043 4.146495 20 H 3.772322 5.053810 6.046483 3.391908 5.036609 21 H 3.372940 4.056993 4.727851 4.302509 5.032416 22 H 4.723918 3.293634 3.373990 5.031231 4.304188 23 H 6.044659 3.756433 3.769357 5.037727 3.393378 16 17 18 19 20 16 H 0.000000 17 H 1.801808 0.000000 18 H 2.257284 2.886494 0.000000 19 H 2.887681 2.254376 1.801808 0.000000 20 H 2.507496 2.506514 4.198411 4.195199 0.000000 21 H 4.139227 4.124483 4.764810 4.749174 2.496751 22 H 4.763340 4.750708 4.139873 4.123805 4.313254 23 H 4.197187 4.196439 2.506917 2.507094 5.021717 21 22 23 21 H 0.000000 22 H 2.463378 0.000000 23 H 4.313256 2.496757 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): 1.1635545 0.7021173 0.5721201 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 452.1584451324 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=899243. SCF Done: E(RAM1) = -0.882063075821E-01 A.U. after 11 cycles Convg = 0.5604D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.02D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.21D-03 Max=3.13D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.10D-04 Max=7.66D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.38D-04 Max=1.54D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.50D-05 Max=2.57D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.56D-06 Max=5.34D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.23D-07 Max=1.05D-05 LinEq1: Iter= 8 NonCon= 11 RMS=1.11D-07 Max=8.47D-07 LinEq1: Iter= 9 NonCon= 3 RMS=1.21D-08 Max=9.75D-08 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=2.01D-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 -0.001320624 -0.000001793 0.000856273 2 6 -0.001321364 0.000001347 0.000856701 3 6 -0.001173382 -0.000000519 0.000736259 4 6 -0.000691833 -0.000003761 0.000350669 5 6 -0.000693885 0.000003867 0.000351906 6 6 -0.001172812 0.000000324 0.000736151 7 8 0.000461259 0.000000080 -0.000091758 8 6 0.001629280 -0.000004543 -0.001196487 9 6 0.001629446 0.000004654 -0.001196701 10 6 0.000816609 0.000001870 -0.000488691 11 8 0.000643759 0.000016684 -0.000271318 12 6 0.000816607 -0.000001758 -0.000488778 13 8 0.000643160 -0.000016524 -0.000271180 14 1 0.000182142 0.000005006 -0.000131660 15 1 0.000182201 -0.000004998 -0.000131696 16 1 -0.000015555 0.000003054 0.000050098 17 1 -0.000057368 0.000000316 -0.000018240 18 1 -0.000016099 -0.000002869 0.000049959 19 1 -0.000057747 -0.000000395 -0.000017725 20 1 -0.000110686 0.000001011 0.000071593 21 1 -0.000131370 0.000001006 0.000086585 22 1 -0.000131190 -0.000001045 0.000086493 23 1 -0.000110551 -0.000001016 0.000071547 ------------------------------------------------------------------- Cartesian Forces: Max 0.001629446 RMS 0.000556650 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: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25891 NET REACTION COORDINATE UP TO THIS POINT = 8.54285 # 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 -1.077826 0.722873 1.486991 2 6 0 -1.078865 -0.725721 1.485822 3 6 0 -1.802881 -1.409537 0.585407 4 6 0 -2.648991 -0.759721 -0.443636 5 6 0 -2.648923 0.762223 -0.441565 6 6 0 -1.801224 1.409174 0.587972 7 8 0 2.143434 0.000151 0.251549 8 6 0 0.638235 -0.674664 -1.430962 9 6 0 0.638096 0.674543 -1.431006 10 6 0 1.579694 -1.136423 -0.362512 11 8 0 1.930585 -2.223151 0.058417 12 6 0 1.579478 1.136568 -0.362605 13 8 0 1.930187 2.223398 0.058212 14 1 0 0.078874 -1.380391 -2.045540 15 1 0 0.078568 1.380109 -2.045618 16 1 0 -2.314807 -1.125935 -1.454402 17 1 0 -3.704362 -1.126145 -0.307284 18 1 0 -2.316354 1.131112 -1.451878 19 1 0 -3.704034 1.128405 -0.302497 20 1 0 -1.811002 -2.511017 0.574584 21 1 0 -0.465453 -1.234120 2.245727 22 1 0 -0.463366 1.229164 2.247457 23 1 0 -1.807798 2.510682 0.578945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448594 0.000000 3 C 2.426052 1.342591 0.000000 4 C 2.897234 2.487822 1.482259 0.000000 5 C 2.487816 2.897219 2.546959 1.521946 0.000000 6 C 1.342591 2.426048 2.818712 2.546965 1.482257 7 O 3.524934 3.526122 4.203818 4.901839 4.901821 8 C 3.662298 3.385065 3.250358 3.433352 3.721419 9 C 3.385474 3.662865 3.790472 3.719806 3.433828 10 C 3.733639 3.263886 3.523486 4.246206 4.635980 11 O 4.446394 3.651927 3.857260 4.833860 5.489475 12 C 3.263957 3.735183 4.338401 4.634914 4.245674 13 O 3.652551 4.448569 5.235642 5.488144 4.832501 14 H 4.270884 3.773523 3.234770 3.223752 3.821571 15 H 3.774723 4.271444 4.271330 3.819005 3.223969 16 H 3.687818 3.214442 2.122102 1.125806 2.168550 17 H 3.679264 3.204497 2.119631 1.125462 2.167467 18 H 3.215209 3.689077 3.296829 2.168514 1.125794 19 H 3.203700 3.677958 3.293008 2.167500 1.125473 20 H 3.439197 2.133931 1.101563 2.192267 3.528282 21 H 2.186435 1.101000 2.139193 3.496508 3.996807 22 H 1.101000 2.186436 3.394032 3.996824 3.496504 23 H 2.133933 3.439196 3.920227 3.528288 2.192269 6 7 8 9 10 6 C 0.000000 7 O 4.202244 0.000000 8 C 3.790703 2.356234 0.000000 9 C 3.250574 2.356234 1.349207 0.000000 10 C 4.337521 1.409495 1.497047 2.303885 0.000000 11 O 5.234559 2.241803 2.507235 3.505074 1.217080 12 C 3.522365 1.409494 2.303885 1.497046 2.272991 13 O 3.855779 2.241802 3.505074 2.507234 3.404152 14 H 4.272215 3.383035 1.090249 2.216559 2.268164 15 H 3.235777 3.383035 2.216556 1.090248 3.379225 16 H 3.295729 4.904513 2.987415 3.458598 4.044684 17 H 3.294125 5.981434 4.508285 4.833442 5.284354 18 H 2.122184 4.906164 3.462783 2.989593 4.637632 19 H 2.119541 5.981037 4.835266 4.509281 5.748986 20 H 3.920226 4.695517 3.659667 4.490909 3.776834 21 H 3.394029 3.508057 3.879324 4.287094 3.315883 22 H 2.139196 3.505643 4.285890 3.879680 4.072105 23 H 1.101565 4.692781 4.491017 3.659742 5.065849 11 12 13 14 15 11 O 0.000000 12 C 3.404151 0.000000 13 O 4.446549 1.217080 0.000000 14 H 2.926724 3.379225 4.565132 0.000000 15 H 4.565130 2.268165 2.926727 2.760500 0.000000 16 H 4.638519 4.634263 5.614802 2.478689 3.515399 17 H 5.752372 5.748208 6.565148 4.171217 4.859389 18 H 5.618591 4.045251 4.637518 3.520966 2.479955 19 H 6.565982 5.283861 5.750963 4.862371 4.172518 20 H 3.787976 5.067401 6.056221 3.422718 5.057350 21 H 3.391681 4.074960 4.741175 4.328125 5.054284 22 H 4.737233 3.315752 3.392697 5.053081 4.329777 23 H 6.054390 3.774698 3.785001 5.058449 3.424165 16 17 18 19 20 16 H 0.000000 17 H 1.801872 0.000000 18 H 2.257049 2.886498 0.000000 19 H 2.887712 2.254555 1.801871 0.000000 20 H 2.507799 2.506067 4.198456 4.195025 0.000000 21 H 4.137966 4.125537 4.763658 4.750092 2.496735 22 H 4.762151 4.751656 4.138630 4.124845 4.313187 23 H 4.197206 4.196292 2.507207 2.506659 5.021701 21 22 23 21 H 0.000000 22 H 2.463285 0.000000 23 H 4.313188 2.496741 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): 1.1607861 0.6968409 0.5692856 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 451.5986605517 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=899243. SCF Done: E(RAM1) = -0.885585860268E-01 A.U. after 11 cycles Convg = 0.5921D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.48D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.05D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.19D-03 Max=3.17D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.04D-04 Max=7.69D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.38D-04 Max=1.52D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.46D-05 Max=2.51D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.52D-06 Max=5.29D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.19D-07 Max=1.04D-05 LinEq1: Iter= 8 NonCon= 11 RMS=1.10D-07 Max=8.47D-07 LinEq1: Iter= 9 NonCon= 3 RMS=1.19D-08 Max=9.63D-08 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=2.03D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.14 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 -0.001289486 -0.000001275 0.000841065 2 6 -0.001290336 0.000000848 0.000841589 3 6 -0.001109780 0.000000774 0.000695430 4 6 -0.000649208 -0.000003652 0.000328559 5 6 -0.000651461 0.000003679 0.000329940 6 6 -0.001109106 -0.000000980 0.000695190 7 8 0.000441066 0.000000073 -0.000097143 8 6 0.001547800 -0.000004473 -0.001127302 9 6 0.001547953 0.000004637 -0.001127473 10 6 0.000780236 0.000002225 -0.000468375 11 8 0.000629480 0.000014552 -0.000279900 12 6 0.000780248 -0.000002092 -0.000468431 13 8 0.000628997 -0.000014391 -0.000279740 14 1 0.000173272 0.000004815 -0.000123590 15 1 0.000173329 -0.000004800 -0.000123620 16 1 -0.000015047 0.000002691 0.000047262 17 1 -0.000053605 0.000000465 -0.000017076 18 1 -0.000015654 -0.000002480 0.000047116 19 1 -0.000054015 -0.000000576 -0.000016497 20 1 -0.000102963 0.000000838 0.000066118 21 1 -0.000129561 0.000001029 0.000085468 22 1 -0.000129354 -0.000001061 0.000085360 23 1 -0.000102805 -0.000000842 0.000066048 ------------------------------------------------------------------- Cartesian Forces: Max 0.001547953 RMS 0.000532398 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: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25891 NET REACTION COORDINATE UP TO THIS POINT = 8.80176 # 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 -1.089008 0.722864 1.494283 2 6 0 -1.090055 -0.725716 1.493118 3 6 0 -1.812337 -1.409538 0.591382 4 6 0 -2.654525 -0.759716 -0.440838 5 6 0 -2.654478 0.762218 -0.438755 6 6 0 -1.810674 1.409173 0.593943 7 8 0 2.146367 0.000152 0.250993 8 6 0 0.651418 -0.674639 -1.440648 9 6 0 0.651280 0.674519 -1.440694 10 6 0 1.586420 -1.136412 -0.366507 11 8 0 1.934709 -2.223118 0.056580 12 6 0 1.586204 1.136557 -0.366601 13 8 0 1.934309 2.223365 0.056377 14 1 0 0.095871 -1.380343 -2.058708 15 1 0 0.095570 1.380064 -2.058789 16 1 0 -2.316022 -1.125827 -1.450224 17 1 0 -3.710407 -1.126224 -0.308908 18 1 0 -2.317641 1.131025 -1.447703 19 1 0 -3.710112 1.128467 -0.304056 20 1 0 -1.821366 -2.511004 0.581259 21 1 0 -0.478792 -1.234080 2.254749 22 1 0 -0.476683 1.229120 2.256466 23 1 0 -1.818145 2.510667 0.585612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448581 0.000000 3 C 2.426021 1.342547 0.000000 4 C 2.897167 2.487751 1.482237 0.000000 5 C 2.487746 2.897154 2.546941 1.521935 0.000000 6 C 1.342548 2.426017 2.818713 2.546946 1.482235 7 O 3.540584 3.541778 4.215974 4.909643 4.909645 8 C 3.687264 3.412085 3.277089 3.454869 3.741296 9 C 3.412482 3.687840 3.813403 3.739664 3.455374 10 C 3.751981 3.284874 3.541708 4.258290 4.647066 11 O 4.459671 3.668113 3.871470 4.842524 5.497110 12 C 3.284933 3.753529 4.353207 4.645981 4.257783 13 O 3.668722 4.461848 5.246101 5.495761 4.841184 14 H 4.295482 3.801372 3.265745 3.250748 3.844377 15 H 3.802559 4.296052 4.294810 3.841802 3.251000 16 H 3.686915 3.213464 2.121873 1.125825 2.168487 17 H 3.679994 3.205300 2.119777 1.125443 2.167501 18 H 3.214253 3.688210 3.296614 2.168449 1.125813 19 H 3.204485 3.678658 3.293148 2.167534 1.125454 20 H 3.439167 2.133906 1.101549 2.192224 3.528241 21 H 2.186390 1.100981 2.139140 3.496430 3.996721 22 H 1.100981 2.186391 3.393964 3.996737 3.496427 23 H 2.133908 3.439166 3.920214 3.528248 2.192226 6 7 8 9 10 6 C 0.000000 7 O 4.214396 0.000000 8 C 3.813625 2.356240 0.000000 9 C 3.277299 2.356239 1.349158 0.000000 10 C 4.352323 1.409477 1.497078 2.303874 0.000000 11 O 5.245016 2.241768 2.507252 3.505042 1.217061 12 C 3.540585 1.409476 2.303874 1.497077 2.272969 13 O 3.869985 2.241768 3.505042 2.507251 3.404109 14 H 4.295681 3.383049 1.090252 2.216502 2.268211 15 H 3.266742 3.383049 2.216499 1.090251 3.379216 16 H 3.295485 4.906617 3.001560 3.470766 4.050137 17 H 3.294293 5.990327 4.528828 4.852621 5.297150 18 H 2.121958 4.908342 3.475024 3.003821 4.642408 19 H 2.119685 5.989952 4.854480 4.529873 5.760800 20 H 3.920212 4.707217 3.684428 4.511079 3.794835 21 H 3.393961 3.525596 3.904652 4.310002 3.338506 22 H 2.139143 3.523163 4.308777 3.904981 4.090491 23 H 1.101551 4.704468 4.511169 3.684483 5.079250 11 12 13 14 15 11 O 0.000000 12 C 3.404108 0.000000 13 O 4.446483 1.217062 0.000000 14 H 2.926779 3.379217 4.565101 0.000000 15 H 4.565100 2.268212 2.926780 2.760407 0.000000 16 H 4.641467 4.638964 5.617138 2.500452 3.530668 17 H 5.762299 5.759999 6.573887 4.196919 4.881498 18 H 5.620999 4.050780 4.640533 3.536290 2.501806 19 H 6.574738 5.296691 5.760920 4.884510 4.198285 20 H 3.803455 5.080814 6.065876 3.453059 5.077884 21 H 3.411030 4.093361 4.754979 4.354026 5.076441 22 H 4.751027 3.338345 3.412008 5.075218 4.355649 23 H 6.064034 3.792688 3.800466 5.078961 3.454479 16 17 18 19 20 16 H 0.000000 17 H 1.801919 0.000000 18 H 2.256854 2.886490 0.000000 19 H 2.887737 2.254696 1.801918 0.000000 20 H 2.508052 2.505691 4.198495 4.194865 0.000000 21 H 4.136902 4.126416 4.762693 4.750846 2.496720 22 H 4.761144 4.752447 4.137586 4.125708 4.313121 23 H 4.197213 4.196165 2.507445 2.506297 5.021674 21 22 23 21 H 0.000000 22 H 2.463201 0.000000 23 H 4.313122 2.496725 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): 1.1580487 0.6916070 0.5664494 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 451.0421724872 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=899243. SCF Done: E(RAM1) = -0.888951593630E-01 A.U. after 11 cycles Convg = 0.5634D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.48D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.07D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.17D-03 Max=3.20D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.99D-04 Max=7.71D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.37D-04 Max=1.50D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.41D-05 Max=2.44D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.48D-06 Max=5.24D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.15D-07 Max=1.03D-05 LinEq1: Iter= 8 NonCon= 11 RMS=1.10D-07 Max=8.46D-07 LinEq1: Iter= 9 NonCon= 3 RMS=1.18D-08 Max=9.50D-08 LinEq1: Iter= 10 NonCon= 0 RMS=2.35D-09 Max=2.04D-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 -0.001255281 -0.000000727 0.000821745 2 6 -0.001256250 0.000000320 0.000822379 3 6 -0.001050446 0.000001859 0.000657045 4 6 -0.000609772 -0.000003571 0.000307864 5 6 -0.000612239 0.000003524 0.000309402 6 6 -0.001049668 -0.000002071 0.000656685 7 8 0.000422595 0.000000072 -0.000101849 8 6 0.001468862 -0.000004369 -0.001060627 9 6 0.001469024 0.000004578 -0.001060777 10 6 0.000745206 0.000002522 -0.000448179 11 8 0.000615112 0.000012663 -0.000285688 12 6 0.000745245 -0.000002382 -0.000448214 13 8 0.000614728 -0.000012502 -0.000285503 14 1 0.000164574 0.000004624 -0.000115819 15 1 0.000164629 -0.000004605 -0.000115846 16 1 -0.000014486 0.000002388 0.000044644 17 1 -0.000050099 0.000000587 -0.000016087 18 1 -0.000015159 -0.000002148 0.000044488 19 1 -0.000050546 -0.000000733 -0.000015442 20 1 -0.000096005 0.000000711 0.000061203 21 1 -0.000127218 0.000001056 0.000083797 22 1 -0.000126981 -0.000001081 0.000083671 23 1 -0.000095825 -0.000000716 0.000061108 ------------------------------------------------------------------- Cartesian Forces: Max 0.001469024 RMS 0.000508779 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: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25891 NET REACTION COORDINATE UP TO THIS POINT = 9.06067 # 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 -1.100391 0.722855 1.501733 2 6 0 -1.101448 -0.725711 1.500574 3 6 0 -1.821721 -1.409536 0.597292 4 6 0 -2.659974 -0.759710 -0.438093 5 6 0 -2.659951 0.762213 -0.435996 6 6 0 -1.820050 1.409169 0.599850 7 8 0 2.149316 0.000152 0.250379 8 6 0 0.664516 -0.674616 -1.450191 9 6 0 0.664379 0.674498 -1.450238 10 6 0 1.593149 -1.136401 -0.370507 11 8 0 1.938928 -2.223090 0.054623 12 6 0 1.592934 1.136547 -0.370602 13 8 0 1.938525 2.223339 0.054421 14 1 0 0.112765 -1.380307 -2.071660 15 1 0 0.112468 1.380031 -2.071744 16 1 0 -2.317251 -1.125736 -1.446101 17 1 0 -3.716351 -1.126289 -0.310518 18 1 0 -2.318954 1.130959 -1.443583 19 1 0 -3.716092 1.128510 -0.305592 20 1 0 -1.831502 -2.510987 0.587738 21 1 0 -0.492462 -1.234044 2.264020 22 1 0 -0.490328 1.229080 2.265720 23 1 0 -1.828261 2.510649 0.592079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448567 0.000000 3 C 2.425989 1.342508 0.000000 4 C 2.897106 2.487688 1.482217 0.000000 5 C 2.487683 2.897093 2.546921 1.521924 0.000000 6 C 1.342508 2.425985 2.818707 2.546926 1.482215 7 O 3.556513 3.557714 4.228085 4.917383 4.917408 8 C 3.712368 3.439223 3.303584 3.476179 3.761003 9 C 3.439605 3.712954 3.836179 3.759351 3.476716 10 C 3.770580 3.306126 3.559856 4.270307 4.658099 11 O 4.473274 3.684672 3.885723 4.851201 5.504764 12 C 3.306172 3.772134 4.367977 4.656992 4.269828 13 O 3.685265 4.475455 5.256610 5.503395 4.849885 14 H 4.320205 3.829316 3.296421 3.277463 3.867007 15 H 3.830489 4.320787 4.318163 3.864421 3.277756 16 H 3.686158 3.212645 2.121685 1.125839 2.168434 17 H 3.680602 3.205968 2.119899 1.125428 2.167525 18 H 3.213460 3.687493 3.296442 2.168394 1.125826 19 H 3.205131 3.679230 3.293254 2.167560 1.125439 20 H 3.439135 2.133884 1.101536 2.192183 3.528200 21 H 2.186348 1.100962 2.139090 3.496358 3.996641 22 H 1.100962 2.186349 3.393899 3.996656 3.496355 23 H 2.133886 3.439134 3.920194 3.528207 2.192185 6 7 8 9 10 6 C 0.000000 7 O 4.226503 0.000000 8 C 3.836391 2.356243 0.000000 9 C 3.303784 2.356243 1.349114 0.000000 10 C 4.367087 1.409459 1.497104 2.303863 0.000000 11 O 5.255521 2.241738 2.507262 3.505011 1.217043 12 C 3.558730 1.409458 2.303863 1.497103 2.272948 13 O 3.884232 2.241739 3.505011 2.507261 3.404071 14 H 4.319018 3.383057 1.090254 2.216454 2.268248 15 H 3.297407 3.383057 2.216452 1.090253 3.379209 16 H 3.295279 4.908756 3.015702 3.482955 4.055643 17 H 3.294431 5.999127 4.549160 4.871611 5.309848 18 H 2.121773 4.910567 3.487296 3.018059 4.647253 19 H 2.119804 5.998775 4.873509 4.550260 5.772527 20 H 3.920192 4.718745 3.708844 4.531014 3.812606 21 H 3.393896 3.543583 3.930257 4.333189 3.361553 22 H 2.139093 3.541127 4.331941 3.930554 4.109266 23 H 1.101538 4.715980 4.531083 3.708876 5.092503 11 12 13 14 15 11 O 0.000000 12 C 3.404070 0.000000 13 O 4.446429 1.217044 0.000000 14 H 2.926813 3.379209 4.565073 0.000000 15 H 4.565071 2.268248 2.926812 2.760338 0.000000 16 H 4.644504 4.643723 5.619564 2.522124 3.545960 17 H 5.772216 5.771702 6.582615 4.222354 4.903409 18 H 5.623507 4.056376 4.643645 3.551647 2.523576 19 H 6.583482 5.309430 5.770871 4.906455 4.223793 20 H 3.818801 5.094083 6.075474 3.482960 5.098225 21 H 3.430933 4.112154 4.769227 4.380161 5.098841 22 H 4.765261 3.361358 3.431868 5.097595 4.381751 23 H 6.073620 3.810444 3.815796 5.099276 3.484347 16 17 18 19 20 16 H 0.000000 17 H 1.801952 0.000000 18 H 2.256697 2.886473 0.000000 19 H 2.887757 2.254805 1.801950 0.000000 20 H 2.508261 2.505375 4.198529 4.194718 0.000000 21 H 4.136010 4.127144 4.761894 4.751459 2.496705 22 H 4.760296 4.753103 4.136717 4.126416 4.313059 23 H 4.197211 4.196055 2.507637 2.505998 5.021639 21 22 23 21 H 0.000000 22 H 2.463126 0.000000 23 H 4.313059 2.496710 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): 1.1553481 0.6864144 0.5636099 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 450.4890262536 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=899243. SCF Done: E(RAM1) = -0.892164287912E-01 A.U. after 11 cycles Convg = 0.5690D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.48D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.09D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.15D-03 Max=3.22D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.94D-04 Max=7.74D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.37D-04 Max=1.48D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.36D-05 Max=2.36D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.45D-06 Max=5.19D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.11D-07 Max=1.02D-05 LinEq1: Iter= 8 NonCon= 11 RMS=1.09D-07 Max=8.45D-07 LinEq1: Iter= 9 NonCon= 3 RMS=1.17D-08 Max=9.36D-08 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.04D-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 -0.001218401 -0.000000176 0.000798877 2 6 -0.001219491 -0.000000207 0.000799613 3 6 -0.000994852 0.000002770 0.000620753 4 6 -0.000573353 -0.000003508 0.000288538 5 6 -0.000576048 0.000003391 0.000290235 6 6 -0.000993970 -0.000002985 0.000620278 7 8 0.000405701 0.000000065 -0.000105917 8 6 0.001392389 -0.000004237 -0.000996395 9 6 0.001392558 0.000004486 -0.000996527 10 6 0.000711449 0.000002779 -0.000428110 11 8 0.000600556 0.000010991 -0.000288914 12 6 0.000711506 -0.000002632 -0.000428128 13 8 0.000600266 -0.000010832 -0.000288707 14 1 0.000156061 0.000004437 -0.000108347 15 1 0.000156117 -0.000004414 -0.000108371 16 1 -0.000013920 0.000002134 0.000042218 17 1 -0.000046837 0.000000687 -0.000015216 18 1 -0.000014661 -0.000001865 0.000042051 19 1 -0.000047326 -0.000000865 -0.000014501 20 1 -0.000089706 0.000000622 0.000056764 21 1 -0.000124400 0.000001085 0.000081651 22 1 -0.000124134 -0.000001102 0.000081508 23 1 -0.000089504 -0.000000626 0.000056647 ------------------------------------------------------------------- Cartesian Forces: Max 0.001392558 RMS 0.000485733 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: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25891 NET REACTION COORDINATE UP TO THIS POINT = 9.31957 # 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 -1.111958 0.722846 1.509315 2 6 0 -1.113026 -0.725705 1.508164 3 6 0 -1.831046 -1.409531 0.603144 4 6 0 -2.665353 -0.759705 -0.435397 5 6 0 -2.665357 0.762207 -0.433283 6 6 0 -1.829367 1.409162 0.605696 7 8 0 2.152289 0.000153 0.249707 8 6 0 0.677528 -0.674595 -1.459587 9 6 0 0.677393 0.674479 -1.459636 10 6 0 1.599886 -1.136390 -0.374511 11 8 0 1.943245 -2.223069 0.052554 12 6 0 1.599671 1.136538 -0.374606 13 8 0 1.942841 2.223319 0.052354 14 1 0 0.129546 -1.380281 -2.084390 15 1 0 0.129255 1.380009 -2.084478 16 1 0 -2.318494 -1.125659 -1.442025 17 1 0 -3.722207 -1.126343 -0.312120 18 1 0 -2.320293 1.130911 -1.439509 19 1 0 -3.721989 1.128536 -0.307108 20 1 0 -1.841446 -2.510968 0.594044 21 1 0 -0.506429 -1.234012 2.273500 22 1 0 -0.504265 1.229044 2.275180 23 1 0 -1.838180 2.510627 0.598369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448552 0.000000 3 C 2.425957 1.342472 0.000000 4 C 2.897050 2.487630 1.482198 0.000000 5 C 2.487626 2.897038 2.546901 1.521914 0.000000 6 C 1.342473 2.425954 2.818695 2.546906 1.482196 7 O 3.572703 3.573915 4.240175 4.925081 4.925131 8 C 3.737577 3.466445 3.329855 3.497293 3.780553 9 C 3.466812 3.738175 3.858812 3.778876 3.497867 10 C 3.789414 3.327615 3.577948 4.282273 4.669093 11 O 4.487185 3.701580 3.900034 4.859908 5.512452 12 C 3.327646 3.790976 4.382726 4.667962 4.281826 13 O 3.702155 4.489371 5.267181 5.511060 4.858619 14 H 4.345019 3.857318 3.326803 3.303900 3.889460 15 H 3.858474 4.345615 4.341385 3.886860 3.304237 16 H 3.685527 3.211967 2.121534 1.125848 2.168390 17 H 3.681104 3.206520 2.119999 1.125416 2.167541 18 H 3.212811 3.686908 3.296307 2.168349 1.125835 19 H 3.205657 3.679689 3.293328 2.167577 1.125428 20 H 3.439103 2.133863 1.101523 2.192144 3.528159 21 H 2.186308 1.100943 2.139043 3.496290 3.996566 22 H 1.100943 2.186309 3.393837 3.996580 3.496287 23 H 2.133865 3.439102 3.920168 3.528167 2.192145 6 7 8 9 10 6 C 0.000000 7 O 4.238587 0.000000 8 C 3.859010 2.356245 0.000000 9 C 3.330045 2.356245 1.349074 0.000000 10 C 4.381828 1.409442 1.497127 2.303852 0.000000 11 O 5.266087 2.241714 2.507266 3.504980 1.217026 12 C 3.576817 1.409441 2.303852 1.497126 2.272928 13 O 3.898537 2.241715 3.504980 2.507264 3.404038 14 H 4.342222 3.383060 1.090255 2.216414 2.268274 15 H 3.327775 3.383059 2.216413 1.090254 3.379202 16 H 3.295106 4.910938 3.029837 3.495160 4.061207 17 H 3.294543 6.007857 4.569292 4.890423 5.322469 18 H 2.121626 4.912846 3.499597 3.032302 4.652169 19 H 2.119901 6.007531 4.892365 4.570454 5.784184 20 H 3.920166 4.730139 3.732947 4.550739 3.830187 21 H 3.393834 3.561977 3.956089 4.356613 3.384975 22 H 2.139046 3.559493 4.355336 3.956350 4.128388 23 H 1.101525 4.727356 4.550781 3.732952 5.105637 11 12 13 14 15 11 O 0.000000 12 C 3.404036 0.000000 13 O 4.446388 1.217026 0.000000 14 H 2.926829 3.379202 4.565046 0.000000 15 H 4.565045 2.268274 2.926827 2.760289 0.000000 16 H 4.647633 4.648541 5.622081 2.543691 3.561262 17 H 5.782140 5.783332 6.591346 4.247521 4.925121 18 H 5.626117 4.062040 4.646861 3.567025 2.545254 19 H 6.592229 5.322094 5.780835 4.928206 4.249043 20 H 3.834056 5.107237 6.085041 3.512446 5.118383 21 H 3.451338 4.131299 4.783885 4.406480 5.121443 22 H 4.779900 3.384740 3.452226 5.120170 4.408033 23 H 6.083171 3.828005 3.831031 5.119405 3.513797 16 17 18 19 20 16 H 0.000000 17 H 1.801971 0.000000 18 H 2.256572 2.886445 0.000000 19 H 2.887773 2.254884 1.801969 0.000000 20 H 2.508433 2.505112 4.198561 4.194581 0.000000 21 H 4.135269 4.127742 4.761240 4.751947 2.496689 22 H 4.759586 4.753643 4.136001 4.126992 4.312999 23 H 4.197200 4.195962 2.507788 2.505754 5.021598 21 22 23 21 H 0.000000 22 H 2.463058 0.000000 23 H 4.312998 2.496694 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): 1.1526893 0.6812616 0.5607653 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 449.9392255078 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=899243. SCF Done: E(RAM1) = -0.895227630481E-01 A.U. after 11 cycles Convg = 0.5908D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.48D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.11D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.13D-03 Max=3.24D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.89D-04 Max=7.77D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.36D-04 Max=1.46D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.30D-05 Max=2.28D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.41D-06 Max=5.13D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.06D-07 Max=1.01D-05 LinEq1: Iter= 8 NonCon= 11 RMS=1.08D-07 Max=8.43D-07 LinEq1: Iter= 9 NonCon= 3 RMS=1.17D-08 Max=9.20D-08 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.05D-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 -0.001179220 0.000000369 0.000772980 2 6 -0.001180433 -0.000000723 0.000773826 3 6 -0.000942561 0.000003538 0.000586273 4 6 -0.000539774 -0.000003461 0.000270526 5 6 -0.000542715 0.000003276 0.000272395 6 6 -0.000941573 -0.000003751 0.000585693 7 8 0.000390253 0.000000058 -0.000109358 8 6 0.001318327 -0.000004088 -0.000934562 9 6 0.001318514 0.000004369 -0.000934685 10 6 0.000678865 0.000002990 -0.000408204 11 8 0.000585752 0.000009528 -0.000289794 12 6 0.000678947 -0.000002829 -0.000408217 13 8 0.000585551 -0.000009381 -0.000289567 14 1 0.000147751 0.000004255 -0.000101175 15 1 0.000147810 -0.000004229 -0.000101199 16 1 -0.000013381 0.000001925 0.000039960 17 1 -0.000043810 0.000000766 -0.000014418 18 1 -0.000014196 -0.000001623 0.000039778 19 1 -0.000044343 -0.000000977 -0.000013628 20 1 -0.000083973 0.000000559 0.000052733 21 1 -0.000121170 0.000001113 0.000079103 22 1 -0.000120873 -0.000001122 0.000078946 23 1 -0.000083749 -0.000000563 0.000052594 ------------------------------------------------------------------- Cartesian Forces: Max 0.001318514 RMS 0.000463222 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: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25891 NET REACTION COORDINATE UP TO THIS POINT = 9.57848 # 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 -1.123692 0.722837 1.517006 2 6 0 -1.124773 -0.725699 1.515864 3 6 0 -1.840328 -1.409524 0.608941 4 6 0 -2.670675 -0.759700 -0.432745 5 6 0 -2.670711 0.762202 -0.430611 6 6 0 -1.838639 1.409153 0.611485 7 8 0 2.155295 0.000153 0.248976 8 6 0 0.690454 -0.674575 -1.468836 9 6 0 0.690321 0.674462 -1.468886 10 6 0 1.606635 -1.136380 -0.378515 11 8 0 1.947662 -2.223053 0.050382 12 6 0 1.606421 1.136529 -0.378610 13 8 0 1.947257 2.223304 0.050183 14 1 0 0.146209 -1.380263 -2.096895 15 1 0 0.145923 1.379995 -2.096986 16 1 0 -2.319753 -1.125594 -1.437991 17 1 0 -3.727991 -1.126387 -0.313718 18 1 0 -2.321663 1.130879 -1.435477 19 1 0 -3.727818 1.128546 -0.308607 20 1 0 -1.851228 -2.510947 0.600198 21 1 0 -0.520662 -1.233984 2.283153 22 1 0 -0.518463 1.229011 2.284809 23 1 0 -1.847935 2.510604 0.604504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448537 0.000000 3 C 2.425925 1.342440 0.000000 4 C 2.896999 2.487578 1.482180 0.000000 5 C 2.487575 2.896988 2.546880 1.521904 0.000000 6 C 1.342440 2.425922 2.818679 2.546885 1.482179 7 O 3.589140 3.590364 4.252266 4.932759 4.932838 8 C 3.762863 3.493722 3.355915 3.518227 3.799956 9 C 3.494071 3.763476 3.881308 3.798251 3.518842 10 C 3.808461 3.349317 3.596002 4.294207 4.680065 11 O 4.501385 3.718812 3.914420 4.868660 5.520187 12 C 3.349331 3.810032 4.397468 4.678907 4.293796 13 O 3.719368 4.503577 5.277826 5.518771 4.867402 14 H 4.369892 3.885341 3.356893 3.330064 3.911738 15 H 3.886479 4.370504 4.364477 3.909121 3.330451 16 H 3.685006 3.211410 2.121414 1.125853 2.168354 17 H 3.681515 3.206971 2.120080 1.125408 2.167550 18 H 3.212287 3.686441 3.296207 2.168311 1.125839 19 H 3.206078 3.680050 3.293375 2.167588 1.125420 20 H 3.439070 2.133844 1.101511 2.192106 3.528119 21 H 2.186270 1.100925 2.138999 3.496227 3.996496 22 H 1.100925 2.186271 3.393778 3.996510 3.496224 23 H 2.133846 3.439069 3.920138 3.528127 2.192107 6 7 8 9 10 6 C 0.000000 7 O 4.250671 0.000000 8 C 3.881490 2.356246 0.000000 9 C 3.356092 2.356245 1.349037 0.000000 10 C 4.396561 1.409426 1.497147 2.303842 0.000000 11 O 5.276725 2.241695 2.507265 3.504950 1.217009 12 C 3.594865 1.409424 2.303841 1.497146 2.272908 13 O 3.912916 2.241695 3.504950 2.507263 3.404009 14 H 4.365293 3.383059 1.090255 2.216382 2.268293 15 H 3.357850 3.383058 2.216381 1.090255 3.379196 16 H 3.294961 4.913168 3.043964 3.507379 4.066833 17 H 3.294634 6.016542 4.589236 4.909068 5.335029 18 H 2.121510 4.915189 3.511927 3.046553 4.657162 19 H 2.119978 6.016244 4.911060 4.590468 5.795789 20 H 3.920136 4.741435 3.756768 4.570275 3.847614 21 H 3.393775 3.580743 3.982105 4.380233 3.408724 22 H 2.139001 3.578224 4.378923 3.982324 4.147820 23 H 1.101513 4.738630 4.570286 3.756741 5.118678 11 12 13 14 15 11 O 0.000000 12 C 3.404007 0.000000 13 O 4.446356 1.217010 0.000000 14 H 2.926829 3.379196 4.565020 0.000000 15 H 4.565020 2.268292 2.926826 2.760258 0.000000 16 H 4.650861 4.653422 5.624691 2.565147 3.576565 17 H 5.792088 5.794907 6.600098 4.272423 4.946636 18 H 5.628835 4.067782 4.650189 3.582416 2.566834 19 H 6.600998 5.334705 5.790829 4.949766 4.274038 20 H 3.849253 5.120301 6.094599 3.541540 5.138370 21 H 3.472197 4.150759 4.798919 4.432938 5.144205 22 H 4.794912 3.408443 3.473031 5.142901 4.434448 23 H 6.092710 3.845409 3.846205 5.139359 3.542851 16 17 18 19 20 16 H 0.000000 17 H 1.801978 0.000000 18 H 2.256476 2.886408 0.000000 19 H 2.887786 2.254939 1.801975 0.000000 20 H 2.508571 2.504893 4.198592 4.194452 0.000000 21 H 4.134657 4.128229 4.760713 4.752328 2.496673 22 H 4.758997 4.754084 4.135419 4.127452 4.312941 23 H 4.197182 4.195884 2.507903 2.505557 5.021553 21 22 23 21 H 0.000000 22 H 2.462997 0.000000 23 H 4.312940 2.496678 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): 1.1500773 0.6761471 0.5579141 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 449.3927403698 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=899243. SCF Done: E(RAM1) = -0.898145129234E-01 A.U. after 11 cycles Convg = 0.5840D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.48D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.13D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.12D-03 Max=3.25D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.84D-04 Max=7.80D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.35D-04 Max=1.45D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.23D-05 Max=2.20D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.37D-06 Max=5.10D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.02D-07 Max=9.99D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.07D-07 Max=8.41D-07 LinEq1: Iter= 9 NonCon= 3 RMS=1.16D-08 Max=9.04D-08 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.05D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.14 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 -0.001138109 0.000000882 0.000744575 2 6 -0.001139446 -0.000001206 0.000745524 3 6 -0.000893200 0.000004180 0.000553385 4 6 -0.000508867 -0.000003423 0.000253772 5 6 -0.000512077 0.000003177 0.000255829 6 6 -0.000892104 -0.000004391 0.000552699 7 8 0.000376106 0.000000050 -0.000112184 8 6 0.001246676 -0.000003926 -0.000875117 9 6 0.001246876 0.000004236 -0.000875231 10 6 0.000647398 0.000003159 -0.000388511 11 8 0.000570646 0.000008252 -0.000288546 12 6 0.000647511 -0.000002996 -0.000388514 13 8 0.000570527 -0.000008112 -0.000288308 14 1 0.000139658 0.000004078 -0.000094306 15 1 0.000139722 -0.000004050 -0.000094330 16 1 -0.000012896 0.000001753 0.000037852 17 1 -0.000041005 0.000000824 -0.000013660 18 1 -0.000013789 -0.000001413 0.000037653 19 1 -0.000041590 -0.000001071 -0.000012790 20 1 -0.000078729 0.000000517 0.000049050 21 1 -0.000117580 0.000001139 0.000076224 22 1 -0.000117250 -0.000001138 0.000076050 23 1 -0.000078480 -0.000000521 0.000048887 ------------------------------------------------------------------- Cartesian Forces: Max 0.001246876 RMS 0.000441230 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: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25891 NET REACTION COORDINATE UP TO THIS POINT = 9.83739 # 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 -1.135577 0.722828 1.524783 2 6 0 -1.136673 -0.725693 1.523652 3 6 0 -1.849579 -1.409516 0.614688 4 6 0 -2.675955 -0.759696 -0.430131 5 6 0 -2.676027 0.762196 -0.427974 6 6 0 -1.847879 1.409141 0.617223 7 8 0 2.158345 0.000154 0.248185 8 6 0 0.703295 -0.674557 -1.477935 9 6 0 0.703165 0.674448 -1.477987 10 6 0 1.613400 -1.136370 -0.382518 11 8 0 1.952183 -2.223041 0.048114 12 6 0 1.613188 1.136521 -0.382612 13 8 0 1.951777 2.223293 0.047917 14 1 0 0.162748 -1.380252 -2.109171 15 1 0 0.162469 1.379990 -2.109266 16 1 0 -2.321036 -1.125539 -1.433992 17 1 0 -3.733717 -1.126423 -0.315312 18 1 0 -2.323075 1.130863 -1.431479 19 1 0 -3.733596 1.128542 -0.310086 20 1 0 -1.860878 -2.510924 0.606216 21 1 0 -0.535132 -1.233959 2.292944 22 1 0 -0.532891 1.228982 2.294571 23 1 0 -1.857553 2.510579 0.610499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448522 0.000000 3 C 2.425894 1.342410 0.000000 4 C 2.896952 2.487532 1.482164 0.000000 5 C 2.487528 2.896942 2.546860 1.521894 0.000000 6 C 1.342410 2.425891 2.818659 2.546864 1.482162 7 O 3.605812 3.607050 4.264381 4.940440 4.940552 8 C 3.788199 3.521026 3.381775 3.538994 3.819227 9 C 3.521355 3.788830 3.903676 3.817489 3.539656 10 C 3.827700 3.371208 3.614035 4.306126 4.691034 11 O 4.515856 3.736347 3.928896 4.877475 5.527986 12 C 3.371203 3.829284 4.412217 4.689845 4.305756 13 O 3.736881 4.518057 5.288557 5.526542 4.876253 14 H 4.394794 3.913355 3.386697 3.355965 3.933847 15 H 3.914473 4.395425 4.387437 3.931209 3.356407 16 H 3.684579 3.210958 2.121321 1.125853 2.168325 17 H 3.681849 3.207337 2.120145 1.125403 2.167553 18 H 3.211873 3.686075 3.296137 2.168280 1.125838 19 H 3.206408 3.680325 3.293397 2.167592 1.125415 20 H 3.439038 2.133826 1.101499 2.192069 3.528078 21 H 2.186234 1.100907 2.138957 3.496168 3.996431 22 H 1.100907 2.186235 3.393722 3.996444 3.496165 23 H 2.133827 3.439037 3.920105 3.528087 2.192070 6 7 8 9 10 6 C 0.000000 7 O 4.262776 0.000000 8 C 3.903841 2.356246 0.000000 9 C 3.381937 2.356245 1.349004 0.000000 10 C 4.411299 1.409410 1.497164 2.303831 0.000000 11 O 5.287447 2.241679 2.507260 3.504921 1.216993 12 C 3.612890 1.409408 2.303831 1.497163 2.272890 13 O 3.927382 2.241680 3.504921 2.507257 3.403984 14 H 4.388229 3.383054 1.090255 2.216357 2.268304 15 H 3.387637 3.383052 2.216356 1.090255 3.379190 16 H 3.294839 4.915461 3.058087 3.519613 4.072530 17 H 3.294707 6.025205 4.609008 4.927562 5.347548 18 H 2.121421 4.917611 3.524289 3.060817 4.662242 19 H 2.120039 6.024939 4.929609 4.610319 5.807361 20 H 3.920103 4.752668 3.780333 4.589642 3.864920 21 H 3.393718 3.599845 4.008262 4.404011 3.432755 22 H 2.138959 3.597286 4.402661 4.008433 4.167525 23 H 1.101501 4.749836 4.589618 3.780268 5.131650 11 12 13 14 15 11 O 0.000000 12 C 3.403982 0.000000 13 O 4.446334 1.216994 0.000000 14 H 2.926816 3.379190 4.564997 0.000000 15 H 4.564997 2.268302 2.926811 2.760242 0.000000 16 H 4.654197 4.658372 5.627403 2.586489 3.591861 17 H 5.802077 5.806447 6.608886 4.297068 4.967961 18 H 5.631669 4.073612 4.653640 3.597816 2.588317 19 H 6.609803 5.347281 5.800871 4.971142 4.298790 20 H 3.864426 5.133300 6.104167 3.570267 5.158196 21 H 3.493462 4.170497 4.814296 4.459490 5.167091 22 H 4.810263 3.432422 3.494236 5.165749 4.460954 23 H 6.102255 3.862686 3.861350 5.159146 3.571532 16 17 18 19 20 16 H 0.000000 17 H 1.801974 0.000000 18 H 2.256405 2.886362 0.000000 19 H 2.887797 2.254971 1.801971 0.000000 20 H 2.508682 2.504712 4.198624 4.194329 0.000000 21 H 4.134158 4.128621 4.760299 4.752615 2.496657 22 H 4.758510 4.754441 4.134953 4.127812 4.312887 23 H 4.197156 4.195820 2.507987 2.505403 5.021506 21 22 23 21 H 0.000000 22 H 2.462943 0.000000 23 H 4.312886 2.496661 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): 1.1475163 0.6710691 0.5550545 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 448.8495136337 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=899243. SCF Done: E(RAM1) = -0.900920231629E-01 A.U. after 11 cycles Convg = 0.5882D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.49D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.15D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.10D-03 Max=3.23D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.79D-04 Max=7.83D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.35D-04 Max=1.43D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.16D-05 Max=2.10D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.32D-06 Max=5.10D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.98D-07 Max=9.91D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.07D-07 Max=8.39D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.16D-08 Max=8.85D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.31D-09 Max=1.02D-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 -0.001095413 0.000001361 0.000714127 2 6 -0.001096886 -0.000001652 0.000715189 3 6 -0.000846469 0.000004712 0.000521920 4 6 -0.000480463 -0.000003394 0.000238220 5 6 -0.000483972 0.000003083 0.000240483 6 6 -0.000845261 -0.000004916 0.000521137 7 8 0.000363116 0.000000043 -0.000114408 8 6 0.001177443 -0.000003755 -0.000818067 9 6 0.001177666 0.000004088 -0.000818184 10 6 0.000617007 0.000003283 -0.000369070 11 8 0.000555205 0.000007154 -0.000285388 12 6 0.000617151 -0.000003121 -0.000369069 13 8 0.000555168 -0.000007022 -0.000285144 14 1 0.000131801 0.000003906 -0.000087742 15 1 0.000131869 -0.000003875 -0.000087765 16 1 -0.000012483 0.000001613 0.000035873 17 1 -0.000038412 0.000000865 -0.000012915 18 1 -0.000013459 -0.000001232 0.000035653 19 1 -0.000039057 -0.000001148 -0.000011960 20 1 -0.000073907 0.000000489 0.000045664 21 1 -0.000113687 0.000001161 0.000073078 22 1 -0.000113322 -0.000001150 0.000072888 23 1 -0.000073635 -0.000000493 0.000045479 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177666 RMS 0.000419754 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: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25891 NET REACTION COORDINATE UP TO THIS POINT = 10.09631 # 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 -1.147598 0.722819 1.532625 2 6 0 -1.148711 -0.725687 1.531507 3 6 0 -1.858811 -1.409506 0.620386 4 6 0 -2.681209 -0.759692 -0.427549 5 6 0 -2.681322 0.762191 -0.425367 6 6 0 -1.857098 1.409129 0.622910 7 8 0 2.161447 0.000154 0.247334 8 6 0 0.716053 -0.674540 -1.486885 9 6 0 0.715926 0.674435 -1.486938 10 6 0 1.620186 -1.136360 -0.386516 11 8 0 1.956809 -2.223033 0.045759 12 6 0 1.619975 1.136513 -0.386610 13 8 0 1.956402 2.223287 0.045565 14 1 0 0.179159 -1.380248 -2.121216 15 1 0 0.178888 1.379991 -2.121315 16 1 0 -2.322353 -1.125491 -1.430022 17 1 0 -3.739400 -1.126454 -0.316900 18 1 0 -2.324539 1.130862 -1.427510 19 1 0 -3.739338 1.128523 -0.311540 20 1 0 -1.870423 -2.510901 0.612114 21 1 0 -0.549808 -1.233936 2.302839 22 1 0 -0.547521 1.228957 2.304434 23 1 0 -1.867060 2.510554 0.616370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448507 0.000000 3 C 2.425864 1.342383 0.000000 4 C 2.896910 2.487490 1.482148 0.000000 5 C 2.487487 2.896900 2.546839 1.521884 0.000000 6 C 1.342383 2.425861 2.818637 2.546843 1.482147 7 O 3.622706 3.623961 4.276539 4.948146 4.948296 8 C 3.813561 3.548331 3.407447 3.559612 3.838382 9 C 3.548637 3.814213 3.925925 3.836607 3.560327 10 C 3.847113 3.393266 3.632063 4.318051 4.702019 11 O 4.530580 3.754164 3.943473 4.886369 5.535863 12 C 3.393239 3.848713 4.426987 4.700794 4.317729 13 O 3.754674 4.532792 5.299383 5.534387 4.885189 14 H 4.419698 3.941329 3.416220 3.381613 3.955794 15 H 3.942426 4.420352 4.410265 3.953131 3.382118 16 H 3.684234 3.210597 2.121252 1.125851 2.168303 17 H 3.682117 3.207629 2.120197 1.125400 2.167550 18 H 3.211556 3.685800 3.296096 2.168255 1.125835 19 H 3.206658 3.680525 3.293396 2.167591 1.125413 20 H 3.439006 2.133809 1.101488 2.192033 3.528039 21 H 2.186200 1.100889 2.138917 3.496112 3.996371 22 H 1.100889 2.186202 3.393669 3.996384 3.496110 23 H 2.133810 3.439005 3.920071 3.528047 2.192034 6 7 8 9 10 6 C 0.000000 7 O 4.274923 0.000000 8 C 3.926069 2.356245 0.000000 9 C 3.407592 2.356243 1.348975 0.000000 10 C 4.426055 1.409395 1.497179 2.303821 0.000000 11 O 5.298263 2.241667 2.507250 3.504892 1.216978 12 C 3.630908 1.409393 2.303821 1.497178 2.272873 13 O 3.941949 2.241668 3.504892 2.507247 3.403963 14 H 4.411031 3.383046 1.090254 2.216337 2.268309 15 H 3.417142 3.383044 2.216336 1.090254 3.379185 16 H 3.294738 4.917831 3.072215 3.531871 4.078313 17 H 3.294766 6.033870 4.628624 4.945919 5.360047 18 H 2.121357 4.920129 3.536694 3.075107 4.667421 19 H 2.120086 6.033640 4.948029 4.630025 5.818919 20 H 3.920068 4.763867 3.803666 4.608859 3.882135 21 H 3.393665 3.619252 4.034519 4.427908 3.457026 22 H 2.138919 3.616645 4.426513 4.034636 4.187468 23 H 1.101489 4.761004 4.608793 3.803557 5.144574 11 12 13 14 15 11 O 0.000000 12 C 3.403961 0.000000 13 O 4.446320 1.216978 0.000000 14 H 2.926791 3.379185 4.564975 0.000000 15 H 4.564975 2.268306 2.926785 2.760239 0.000000 16 H 4.657655 4.663403 5.630224 2.607722 3.607151 17 H 5.812125 5.817971 6.617727 4.321467 4.989105 18 H 5.634632 4.079546 4.657231 3.613227 2.609709 19 H 6.618662 5.359845 5.810980 4.992342 4.323311 20 H 3.879604 5.146257 6.113764 3.598646 5.177872 21 H 3.515089 4.190481 4.829987 4.486097 5.190063 22 H 4.825921 3.456632 3.515795 5.188679 4.487509 23 H 6.111826 3.879868 3.876493 5.178777 3.599860 16 17 18 19 20 16 H 0.000000 17 H 1.801961 0.000000 18 H 2.256356 2.886306 0.000000 19 H 2.887807 2.254984 1.801957 0.000000 20 H 2.508769 2.504563 4.198658 4.194210 0.000000 21 H 4.133755 4.128932 4.759984 4.752820 2.496641 22 H 4.758111 4.754728 4.134588 4.128087 4.312836 23 H 4.197123 4.195769 2.508043 2.505285 5.021458 21 22 23 21 H 0.000000 22 H 2.462894 0.000000 23 H 4.312834 2.496644 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): 1.1450104 0.6660259 0.5521851 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 448.3094664248 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=899243. SCF Done: E(RAM1) = -0.903556417006E-01 A.U. after 11 cycles Convg = 0.5852D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.57D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.17D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.09D-03 Max=3.18D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.75D-04 Max=7.86D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.34D-04 Max=1.41D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.07D-05 Max=2.00D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.27D-06 Max=5.13D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.94D-07 Max=9.83D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.06D-07 Max=8.37D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.15D-08 Max=8.69D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.30D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.16 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 -0.001051478 0.000001795 0.000682089 2 6 -0.001053091 -0.000002052 0.000683265 3 6 -0.000802119 0.000005144 0.000491758 4 6 -0.000454408 -0.000003363 0.000223810 5 6 -0.000458242 0.000002992 0.000226296 6 6 -0.000800800 -0.000005341 0.000490879 7 8 0.000351141 0.000000034 -0.000116040 8 6 0.001110666 -0.000003577 -0.000763431 9 6 0.001110922 0.000003931 -0.000763557 10 6 0.000587659 0.000003370 -0.000349928 11 8 0.000539413 0.000006212 -0.000280535 12 6 0.000587844 -0.000003212 -0.000349933 13 8 0.000539455 -0.000006090 -0.000280291 14 1 0.000124194 0.000003740 -0.000081483 15 1 0.000124267 -0.000003707 -0.000081506 16 1 -0.000012151 0.000001500 0.000034009 17 1 -0.000036022 0.000000886 -0.000012167 18 1 -0.000013217 -0.000001074 0.000033766 19 1 -0.000036734 -0.000001207 -0.000011117 20 1 -0.000069460 0.000000472 0.000042539 21 1 -0.000109541 0.000001179 0.000069727 22 1 -0.000109136 -0.000001158 0.000069520 23 1 -0.000069159 -0.000000475 0.000042330 ------------------------------------------------------------------- Cartesian Forces: Max 0.001110922 RMS 0.000398804 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: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25891 NET REACTION COORDINATE UP TO THIS POINT = 10.35522 # 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 -1.159741 0.722810 1.540511 2 6 0 -1.160874 -0.725681 1.539407 3 6 0 -1.868037 -1.409495 0.626037 4 6 0 -2.686453 -0.759689 -0.424994 5 6 0 -2.686614 0.762185 -0.422781 6 6 0 -1.866308 1.409116 0.628549 7 8 0 2.164611 0.000154 0.246422 8 6 0 0.728730 -0.674524 -1.495684 9 6 0 0.728606 0.674423 -1.495739 10 6 0 1.626998 -1.136351 -0.390507 11 8 0 1.961541 -2.223029 0.043325 12 6 0 1.626789 1.136505 -0.390602 13 8 0 1.961136 2.223284 0.043132 14 1 0 0.195442 -1.380249 -2.133029 15 1 0 0.195180 1.379999 -2.133133 16 1 0 -2.323716 -1.125450 -1.426077 17 1 0 -3.745056 -1.126482 -0.318475 18 1 0 -2.326073 1.130874 -1.423564 19 1 0 -3.745062 1.128492 -0.312962 20 1 0 -1.879884 -2.510878 0.617905 21 1 0 -0.564664 -1.233916 2.312808 22 1 0 -0.562323 1.228934 2.314363 23 1 0 -1.876478 2.510528 0.622128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448492 0.000000 3 C 2.425834 1.342358 0.000000 4 C 2.896871 2.487452 1.482134 0.000000 5 C 2.487449 2.896862 2.546818 1.521875 0.000000 6 C 1.342358 2.425831 2.818613 2.546822 1.482132 7 O 3.639809 3.641085 4.288760 4.955904 4.956097 8 C 3.838925 3.575612 3.432941 3.580099 3.857438 9 C 3.575892 3.839601 3.948063 3.855619 3.580875 10 C 3.866681 3.415472 3.650101 4.330003 4.713038 11 O 4.545540 3.772240 3.958164 4.895360 5.543835 12 C 3.415420 3.868299 4.441788 4.711772 4.329734 13 O 3.772723 4.547766 5.310313 5.542324 4.894228 14 H 4.444578 3.969237 3.445468 3.407022 3.977589 15 H 3.970310 4.445258 4.432963 3.974897 3.407599 16 H 3.683958 3.210313 2.121202 1.125845 2.168285 17 H 3.682331 3.207859 2.120236 1.125399 2.167542 18 H 3.211322 3.685605 3.296080 2.168235 1.125828 19 H 3.206840 3.680659 3.293375 2.167586 1.125412 20 H 3.438974 2.133792 1.101477 2.191998 3.528000 21 H 2.186169 1.100871 2.138879 3.496060 3.996315 22 H 1.100871 2.186171 3.393618 3.996327 3.496058 23 H 2.133794 3.438974 3.920035 3.528008 2.191999 6 7 8 9 10 6 C 0.000000 7 O 4.287132 0.000000 8 C 3.948183 2.356243 0.000000 9 C 3.433067 2.356241 1.348947 0.000000 10 C 4.440840 1.409380 1.497192 2.303811 0.000000 11 O 5.309180 2.241658 2.507238 3.504865 1.216963 12 C 3.648933 1.409378 2.303811 1.497191 2.272857 13 O 3.956629 2.241659 3.504864 2.507235 3.403945 14 H 4.433699 3.383035 1.090253 2.216321 2.268308 15 H 3.446370 3.383033 2.216322 1.090253 3.379181 16 H 3.294652 4.920296 3.086358 3.544159 4.084197 17 H 3.294815 6.042564 4.648101 4.964157 5.372545 18 H 2.121314 4.922766 3.549153 3.089437 4.672717 19 H 2.120120 6.042374 4.966338 4.649606 5.830484 20 H 3.920032 4.775062 3.826790 4.627942 3.899287 21 H 3.393614 3.638931 4.060837 4.451890 3.481496 22 H 2.138881 3.636269 4.450443 4.060894 4.207615 23 H 1.101478 4.772162 4.627829 3.826631 5.157471 11 12 13 14 15 11 O 0.000000 12 C 3.403942 0.000000 13 O 4.446313 1.216964 0.000000 14 H 2.926757 3.379181 4.564954 0.000000 15 H 4.564955 2.268305 2.926750 2.760248 0.000000 16 H 4.661251 4.668527 5.633165 2.628852 3.622435 17 H 5.822248 5.829497 6.626637 4.345633 5.010078 18 H 5.637737 4.085605 4.660979 3.628653 2.631020 19 H 6.627590 5.372418 5.821174 5.013382 4.347617 20 H 3.894811 5.159191 6.123405 3.626698 5.197405 21 H 3.537034 4.210676 4.845960 4.512720 5.213089 22 H 4.841855 3.481034 3.537664 5.211655 4.514073 23 H 6.121436 3.896979 3.891661 5.198259 3.627854 16 17 18 19 20 16 H 0.000000 17 H 1.801940 0.000000 18 H 2.256327 2.886241 0.000000 19 H 2.887819 2.254980 1.801935 0.000000 20 H 2.508837 2.504442 4.198695 4.194093 0.000000 21 H 4.133435 4.129174 4.759755 4.752953 2.496624 22 H 4.757786 4.754956 4.134312 4.128287 4.312787 23 H 4.197083 4.195731 2.508074 2.505199 5.021409 21 22 23 21 H 0.000000 22 H 2.462852 0.000000 23 H 4.312785 2.496627 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): 1.1425634 0.6610156 0.5493042 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 447.7725028035 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=899243. SCF Done: E(RAM1) = -0.906057264782E-01 A.U. after 11 cycles Convg = 0.6048D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.66D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.18D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.08D-03 Max=3.06D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.71D-04 Max=7.89D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.34D-04 Max=1.39D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.98D-05 Max=1.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.22D-06 Max=5.14D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.89D-07 Max=9.76D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.06D-07 Max=8.35D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.15D-08 Max=8.51D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.30D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.18 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 -0.001006637 0.000002171 0.000648886 2 6 -0.001008388 -0.000002394 0.000650176 3 6 -0.000759967 0.000005486 0.000462812 4 6 -0.000430541 -0.000003334 0.000210477 5 6 -0.000434738 0.000002900 0.000213216 6 6 -0.000758511 -0.000005669 0.000461829 7 8 0.000340041 0.000000022 -0.000117083 8 6 0.001046403 -0.000003399 -0.000711234 9 6 0.001046688 0.000003769 -0.000711367 10 6 0.000559341 0.000003420 -0.000331153 11 8 0.000523272 0.000005413 -0.000274191 12 6 0.000559561 -0.000003261 -0.000331167 13 8 0.000523402 -0.000005303 -0.000273955 14 1 0.000116850 0.000003580 -0.000075532 15 1 0.000116931 -0.000003546 -0.000075557 16 1 -0.000011910 0.000001409 0.000032247 17 1 -0.000033828 0.000000894 -0.000011402 18 1 -0.000013074 -0.000000932 0.000031974 19 1 -0.000034615 -0.000001256 -0.000010250 20 1 -0.000065336 0.000000460 0.000039639 21 1 -0.000105190 0.000001193 0.000066225 22 1 -0.000104743 -0.000001159 0.000066001 23 1 -0.000065010 -0.000000463 0.000039409 ------------------------------------------------------------------- Cartesian Forces: Max 0.001046688 RMS 0.000378399 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: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25891 NET REACTION COORDINATE UP TO THIS POINT = 10.61413 # 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 -1.171992 0.722801 1.548420 2 6 0 -1.173148 -0.725675 1.547333 3 6 0 -1.877266 -1.409484 0.631644 4 6 0 -2.691704 -0.759685 -0.422459 5 6 0 -2.691920 0.762179 -0.420210 6 6 0 -1.875519 1.409102 0.634141 7 8 0 2.167846 0.000154 0.245449 8 6 0 0.741328 -0.674510 -1.504333 9 6 0 0.741207 0.674413 -1.504389 10 6 0 1.633839 -1.136342 -0.394490 11 8 0 1.966383 -2.223028 0.040819 12 6 0 1.633634 1.136499 -0.394585 13 8 0 1.965979 2.223284 0.040629 14 1 0 0.211594 -1.380255 -2.144611 15 1 0 0.211342 1.380011 -2.144719 16 1 0 -2.325142 -1.125412 -1.422150 17 1 0 -3.750702 -1.126507 -0.320032 18 1 0 -2.327696 1.130900 -1.419636 19 1 0 -3.750785 1.128448 -0.314341 20 1 0 -1.889284 -2.510855 0.623599 21 1 0 -0.579673 -1.233898 2.322818 22 1 0 -0.577270 1.228915 2.324329 23 1 0 -1.885829 2.510503 0.627784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448477 0.000000 3 C 2.425805 1.342335 0.000000 4 C 2.896836 2.487419 1.482120 0.000000 5 C 2.487416 2.896826 2.546798 1.521866 0.000000 6 C 1.342336 2.425802 2.818587 2.546802 1.482119 7 O 3.657112 3.658411 4.301065 4.963738 4.963981 8 C 3.864269 3.602847 3.458268 3.600475 3.876414 9 C 3.603098 3.864972 3.970096 3.874544 3.601320 10 C 3.886387 3.437805 3.668162 4.342002 4.724112 11 O 4.560720 3.790555 3.972979 4.904465 5.551918 12 C 3.437724 3.888028 4.456634 4.722800 4.341795 13 O 3.791008 4.562963 5.321356 5.550367 4.903389 14 H 4.469410 3.997053 3.474446 3.432208 3.999246 15 H 3.998101 4.470120 4.455531 3.996518 3.432867 16 H 3.683739 3.210095 2.121170 1.125836 2.168273 17 H 3.682499 3.208037 2.120265 1.125400 2.167531 18 H 3.211161 3.685480 3.296087 2.168220 1.125818 19 H 3.206962 3.680736 3.293336 2.167577 1.125414 20 H 3.438944 2.133777 1.101466 2.191965 3.527961 21 H 2.186139 1.100854 2.138842 3.496011 3.996262 22 H 1.100854 2.186141 3.393570 3.996274 3.496010 23 H 2.133778 3.438943 3.919998 3.527971 2.191965 6 7 8 9 10 6 C 0.000000 7 O 4.299421 0.000000 8 C 3.970189 2.356240 0.000000 9 C 3.458372 2.356238 1.348923 0.000000 10 C 4.455667 1.409365 1.497204 2.303802 0.000000 11 O 5.320208 2.241651 2.507223 3.504838 1.216949 12 C 3.666980 1.409363 2.303802 1.497202 2.272841 13 O 3.971431 2.241653 3.504838 2.507219 3.403929 14 H 4.456233 3.383022 1.090252 2.216311 2.268303 15 H 3.475327 3.383019 2.216311 1.090252 3.379177 16 H 3.294579 4.922878 3.100533 3.556491 4.090200 17 H 3.294855 6.051309 4.667462 4.982294 5.385064 18 H 2.121288 4.925546 3.561683 3.103825 4.678149 19 H 2.120143 6.051166 4.984558 4.669085 5.842078 20 H 3.919995 4.786280 3.849725 4.646908 3.916400 21 H 3.393566 3.658854 4.087181 4.475923 3.506126 22 H 2.138844 3.656126 4.474414 4.087168 4.227934 23 H 1.101468 4.783337 4.646739 3.849508 5.170357 11 12 13 14 15 11 O 0.000000 12 C 3.403927 0.000000 13 O 4.446312 1.216950 0.000000 14 H 2.926714 3.379177 4.564935 0.000000 15 H 4.564936 2.268300 2.926706 2.760266 0.000000 16 H 4.665001 4.673760 5.636240 2.649891 3.637719 17 H 5.832463 5.841046 6.635632 4.369583 5.030895 18 H 5.641000 4.091809 4.664904 3.644102 2.652266 19 H 6.636606 5.385023 5.831472 5.034275 4.371729 20 H 3.910070 5.172121 6.133105 3.654440 5.216805 21 H 3.559256 4.231050 4.862185 4.539322 5.236135 22 H 4.858034 3.505586 3.559800 5.234644 4.540610 23 H 6.131099 3.914045 3.906875 5.217600 3.655532 16 17 18 19 20 16 H 0.000000 17 H 1.801912 0.000000 18 H 2.256314 2.886167 0.000000 19 H 2.887833 2.254962 1.801906 0.000000 20 H 2.508888 2.504343 4.198737 4.193977 0.000000 21 H 4.133185 4.129359 4.759603 4.753024 2.496606 22 H 4.757522 4.755137 4.134112 4.128422 4.312742 23 H 4.197035 4.195706 2.508083 2.505142 5.021360 21 22 23 21 H 0.000000 22 H 2.462814 0.000000 23 H 4.312739 2.496610 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): 1.1401784 0.6560366 0.5464106 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 447.2385136808 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=899243. SCF Done: E(RAM1) = -0.908426500286E-01 A.U. after 11 cycles Convg = 0.6036D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.74D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.20D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.07D-03 Max=2.99D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.67D-04 Max=7.92D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.33D-04 Max=1.38D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.04D-05 Max=1.77D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.14D-06 Max=5.08D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.84D-07 Max=9.70D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.05D-07 Max=8.32D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.15D-08 Max=8.22D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.29D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.20 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 -0.000961185 0.000002503 0.000614889 2 6 -0.000963116 -0.000002685 0.000616317 3 6 -0.000719827 0.000005741 0.000435012 4 6 -0.000408725 -0.000003302 0.000198169 5 6 -0.000413323 0.000002801 0.000201180 6 6 -0.000718254 -0.000005912 0.000433941 7 8 0.000329691 0.000000018 -0.000117549 8 6 0.000984702 -0.000003221 -0.000661502 9 6 0.000985019 0.000003603 -0.000661642 10 6 0.000532045 0.000003443 -0.000312786 11 8 0.000506797 0.000004729 -0.000266568 12 6 0.000532294 -0.000003281 -0.000312808 13 8 0.000507030 -0.000004643 -0.000266345 14 1 0.000109784 0.000003425 -0.000069890 15 1 0.000109872 -0.000003391 -0.000069916 16 1 -0.000011756 0.000001338 0.000030574 17 1 -0.000031820 0.000000888 -0.000010615 18 1 -0.000013027 -0.000000802 0.000030268 19 1 -0.000032693 -0.000001292 -0.000009349 20 1 -0.000061501 0.000000452 0.000036938 21 1 -0.000100676 0.000001199 0.000062618 22 1 -0.000100185 -0.000001155 0.000062379 23 1 -0.000061144 -0.000000454 0.000036685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000985019 RMS 0.000358564 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: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25891 NET REACTION COORDINATE UP TO THIS POINT = 10.87304 # 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 -1.184335 0.722793 1.556333 2 6 0 -1.185518 -0.725668 1.555266 3 6 0 -1.886507 -1.409472 0.637206 4 6 0 -2.696980 -0.759683 -0.419937 5 6 0 -2.697259 0.762173 -0.417647 6 6 0 -1.884741 1.409087 0.639686 7 8 0 2.171163 0.000155 0.244416 8 6 0 0.753850 -0.674496 -1.512832 9 6 0 0.753734 0.674404 -1.512890 10 6 0 1.640716 -1.136334 -0.398461 11 8 0 1.971335 -2.223029 0.038250 12 6 0 1.640514 1.136492 -0.398557 13 8 0 1.970934 2.223286 0.038062 14 1 0 0.227616 -1.380264 -2.155961 15 1 0 0.227375 1.380027 -2.156075 16 1 0 -2.326648 -1.125375 -1.418238 17 1 0 -3.756353 -1.126533 -0.321560 18 1 0 -2.329431 1.130939 -1.415722 19 1 0 -3.756526 1.128391 -0.315663 20 1 0 -1.898642 -2.510832 0.629206 21 1 0 -0.594808 -1.233882 2.332841 22 1 0 -0.592333 1.228898 2.334301 23 1 0 -1.895130 2.510477 0.633347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448463 0.000000 3 C 2.425777 1.342314 0.000000 4 C 2.896803 2.487388 1.482108 0.000000 5 C 2.487385 2.896794 2.546777 1.521857 0.000000 6 C 1.342315 2.425774 2.818561 2.546782 1.482106 7 O 3.674602 3.675929 4.313469 4.971673 4.971975 8 C 3.889570 3.630013 3.483437 3.620760 3.895331 9 C 3.630232 3.890306 3.992032 3.893401 3.621686 10 C 3.906212 3.460245 3.686260 4.354070 4.735264 11 O 4.576101 3.809087 3.987927 4.913703 5.560130 12 C 3.460132 3.907880 4.471534 4.733898 4.353936 13 O 3.809508 4.578365 5.332518 5.558532 4.912692 14 H 4.494172 4.024754 3.503163 3.457189 4.020779 15 H 4.025774 4.494917 4.477971 4.018008 3.457942 16 H 3.683569 3.209933 2.121152 1.125825 2.168265 17 H 3.682630 3.208171 2.120286 1.125402 2.167515 18 H 3.211065 3.685417 3.296116 2.168208 1.125806 19 H 3.207030 3.680760 3.293278 2.167564 1.125417 20 H 3.438914 2.133762 1.101456 2.191932 3.527924 21 H 2.186112 1.100837 2.138807 3.495966 3.996213 22 H 1.100837 2.186114 3.393525 3.996225 3.495964 23 H 2.133764 3.438913 3.919961 3.527934 2.191932 6 7 8 9 10 6 C 0.000000 7 O 4.311808 0.000000 8 C 3.992094 2.356236 0.000000 9 C 3.483517 2.356235 1.348900 0.000000 10 C 4.470544 1.409352 1.497213 2.303793 0.000000 11 O 5.331352 2.241647 2.507206 3.504812 1.216935 12 C 3.685061 1.409349 2.303793 1.497212 2.272827 13 O 3.986364 2.241648 3.504812 2.507202 3.403916 14 H 4.478635 3.383008 1.090250 2.216304 2.268294 15 H 3.504021 3.383004 2.216304 1.090250 3.379174 16 H 3.294516 4.925600 3.114756 3.568881 4.096345 17 H 3.294890 6.060132 4.686726 5.000352 5.397626 18 H 2.121278 4.928497 3.574304 3.118296 4.683739 19 H 2.120156 6.060042 5.002710 4.688486 5.853722 20 H 3.919958 4.797544 3.872489 4.665769 3.933497 21 H 3.393521 3.678990 4.113513 4.499974 3.530878 22 H 2.138809 3.676185 4.498394 4.113421 4.248390 23 H 1.101457 4.794552 4.665537 3.872206 5.183249 11 12 13 14 15 11 O 0.000000 12 C 3.403913 0.000000 13 O 4.446315 1.216936 0.000000 14 H 2.926666 3.379174 4.564917 0.000000 15 H 4.564918 2.268291 2.926657 2.760291 0.000000 16 H 4.668925 4.679121 5.639464 2.670855 3.653010 17 H 5.842789 5.852640 6.644730 4.393337 5.051572 18 H 5.644442 4.098185 4.669031 3.659588 2.673468 19 H 6.645725 5.397683 5.841893 5.055040 4.395670 20 H 3.925402 5.185065 6.142877 3.681889 5.236079 21 H 3.581710 4.251573 4.878633 4.565868 5.259171 22 H 4.874427 3.530248 3.582158 5.257613 4.567082 23 H 6.140828 3.931086 3.922154 5.236808 3.682910 16 17 18 19 20 16 H 0.000000 17 H 1.801877 0.000000 18 H 2.256317 2.886083 0.000000 19 H 2.887852 2.254931 1.801870 0.000000 20 H 2.508925 2.504263 4.198785 4.193859 0.000000 21 H 4.132994 4.129496 4.759519 4.753037 2.496589 22 H 4.757310 4.755279 4.133978 4.128502 4.312699 23 H 4.196979 4.195693 2.508073 2.505110 5.021312 21 22 23 21 H 0.000000 22 H 2.462782 0.000000 23 H 4.312696 2.496592 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): 1.1378586 0.6510871 0.5435029 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 446.7073802042 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=899243. SCF Done: E(RAM1) = -0.910668021435E-01 A.U. after 11 cycles Convg = 0.6061D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.81D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.21D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.06D-03 Max=3.08D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.63D-04 Max=7.96D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.33D-04 Max=1.36D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.09D-05 Max=1.65D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.05D-06 Max=5.12D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.78D-07 Max=9.63D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.05D-07 Max=8.29D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.14D-08 Max=8.13D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.29D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.22 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 -0.000915433 0.000002772 0.000580462 2 6 -0.000917539 -0.000002921 0.000582027 3 6 -0.000681600 0.000005916 0.000408322 4 6 -0.000388810 -0.000003262 0.000186819 5 6 -0.000393861 0.000002695 0.000190136 6 6 -0.000679883 -0.000006070 0.000407153 7 8 0.000319973 0.000000008 -0.000117445 8 6 0.000925614 -0.000003047 -0.000614241 9 6 0.000925969 0.000003442 -0.000614397 10 6 0.000505738 0.000003424 -0.000294887 11 8 0.000490043 0.000004166 -0.000257857 12 6 0.000506044 -0.000003276 -0.000294917 13 8 0.000490373 -0.000004089 -0.000257658 14 1 0.000103009 0.000003277 -0.000064557 15 1 0.000103104 -0.000003242 -0.000064583 16 1 -0.000011689 0.000001283 0.000028979 17 1 -0.000029991 0.000000867 -0.000009802 18 1 -0.000013080 -0.000000683 0.000028634 19 1 -0.000030963 -0.000001318 -0.000008409 20 1 -0.000057926 0.000000445 0.000034419 21 1 -0.000096049 0.000001200 0.000058959 22 1 -0.000095505 -0.000001141 0.000058699 23 1 -0.000057536 -0.000000447 0.000034142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000925969 RMS 0.000339324 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: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25891 NET REACTION COORDINATE UP TO THIS POINT = 11.13195 # 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 -1.196758 0.722786 1.564231 2 6 0 -1.197971 -0.725662 1.563186 3 6 0 -1.895770 -1.409460 0.642723 4 6 0 -2.702297 -0.759680 -0.417422 5 6 0 -2.702651 0.762167 -0.415083 6 6 0 -1.893981 1.409073 0.645184 7 8 0 2.174570 0.000155 0.243322 8 6 0 0.766300 -0.674483 -1.521181 9 6 0 0.766189 0.674397 -1.521241 10 6 0 1.647632 -1.136326 -0.402420 11 8 0 1.976397 -2.223032 0.035626 12 6 0 1.647436 1.136486 -0.402516 13 8 0 1.976001 2.223290 0.035440 14 1 0 0.243509 -1.380276 -2.167082 15 1 0 0.243282 1.380048 -2.167202 16 1 0 -2.328254 -1.125338 -1.414336 17 1 0 -3.762029 -1.126561 -0.323049 18 1 0 -2.331304 1.130990 -1.411816 19 1 0 -3.762305 1.128321 -0.316911 20 1 0 -1.907975 -2.510809 0.634732 21 1 0 -0.610043 -1.233868 2.342848 22 1 0 -0.607483 1.228883 2.344247 23 1 0 -1.904397 2.510452 0.638822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448449 0.000000 3 C 2.425750 1.342295 0.000000 4 C 2.896774 2.487360 1.482095 0.000000 5 C 2.487358 2.896765 2.546757 1.521849 0.000000 6 C 1.342295 2.425747 2.818534 2.546762 1.482093 7 O 3.692269 3.693628 4.325992 4.979736 4.980105 8 C 3.914808 3.657089 3.508459 3.640977 3.914209 9 C 3.657272 3.915582 4.013879 3.912211 3.641997 10 C 3.926139 3.482774 3.704406 4.366231 4.746515 11 O 4.591665 3.827816 4.003017 4.923092 5.568487 12 C 3.482625 3.927839 4.486499 4.745087 4.366180 13 O 3.828200 4.593956 5.343807 5.566836 4.922157 14 H 4.518841 4.052318 3.531624 3.481985 4.042204 15 H 4.053307 4.519627 4.500286 4.039382 3.482847 16 H 3.683436 3.209816 2.121146 1.125812 2.168261 17 H 3.682733 3.208270 2.120299 1.125406 2.167497 18 H 3.211025 3.685409 3.296166 2.168200 1.125791 19 H 3.207052 3.680737 3.293203 2.167549 1.125422 20 H 3.438885 2.133748 1.101446 2.191900 3.527888 21 H 2.186086 1.100820 2.138773 3.495922 3.996167 22 H 1.100821 2.186088 3.393482 3.996179 3.495920 23 H 2.133750 3.438884 3.919924 3.527898 2.191901 6 7 8 9 10 6 C 0.000000 7 O 4.324309 0.000000 8 C 4.013905 2.356233 0.000000 9 C 3.508511 2.356231 1.348880 0.000000 10 C 4.485482 1.409339 1.497222 2.303784 0.000000 11 O 5.342619 2.241645 2.507187 3.504787 1.216922 12 C 3.703188 1.409336 2.303784 1.497220 2.272813 13 O 4.001436 2.241646 3.504787 2.507184 3.403905 14 H 4.500907 3.382992 1.090249 2.216300 2.268283 15 H 3.532456 3.382988 2.216301 1.090248 3.379171 16 H 3.294458 4.928488 3.129049 3.581348 4.102654 17 H 3.294922 6.069058 4.705917 5.018353 5.410252 18 H 2.121280 4.931651 3.587039 3.132877 4.689514 19 H 2.120161 6.069029 5.020820 4.707836 5.865438 20 H 3.919920 4.808879 3.895100 4.684539 3.950599 21 H 3.393478 3.699309 4.139801 4.524010 3.555714 22 H 2.138776 3.696415 4.522346 4.139617 4.268951 23 H 1.101447 4.805829 4.684234 3.894741 5.196162 11 12 13 14 15 11 O 0.000000 12 C 3.403902 0.000000 13 O 4.446323 1.216923 0.000000 14 H 2.926613 3.379171 4.564900 0.000000 15 H 4.564902 2.268279 2.926602 2.760324 0.000000 16 H 4.673044 4.684628 5.642851 2.691762 3.668319 17 H 5.853241 5.864299 6.653946 4.416917 5.072130 18 H 5.648084 4.104764 4.673387 3.675125 2.694649 19 H 6.654965 5.410424 5.852457 5.075701 4.419465 20 H 3.940824 5.198037 6.152732 3.709063 5.255236 21 H 3.604357 4.272214 4.895273 4.592325 5.282165 22 H 4.891001 3.554982 3.604695 5.280529 4.593455 23 H 6.150633 3.948124 3.937514 5.255888 3.710002 16 17 18 19 20 16 H 0.000000 17 H 1.801837 0.000000 18 H 2.256332 2.885987 0.000000 19 H 2.887876 2.254890 1.801829 0.000000 20 H 2.508953 2.504197 4.198842 4.193737 0.000000 21 H 4.132851 4.129593 4.759496 4.753000 2.496571 22 H 4.757138 4.755391 4.133903 4.128532 4.312658 23 H 4.196914 4.195695 2.508043 2.505101 5.021264 21 22 23 21 H 0.000000 22 H 2.462753 0.000000 23 H 4.312655 2.496574 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): 1.1356067 0.6461654 0.5405799 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 446.1789767363 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=899243. SCF Done: E(RAM1) = -0.912785909512E-01 A.U. after 11 cycles Convg = 0.5917D-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=811133. 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=3.66D-02 Max=4.23D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.05D-03 Max=3.14D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.60D-04 Max=7.99D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.32D-04 Max=1.36D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.14D-05 Max=1.67D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.92D-06 Max=5.05D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.71D-07 Max=9.55D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.04D-07 Max=8.26D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.14D-08 Max=7.95D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.28D-09 Max=1.02D-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 -0.000869646 0.000002984 0.000545919 2 6 -0.000871957 -0.000003093 0.000547639 3 6 -0.000645173 0.000006014 0.000382709 4 6 -0.000370666 -0.000003215 0.000176363 5 6 -0.000376229 0.000002576 0.000180031 6 6 -0.000643298 -0.000006152 0.000381443 7 8 0.000310769 -0.000000004 -0.000116789 8 6 0.000869187 -0.000002874 -0.000569464 9 6 0.000869577 0.000003283 -0.000569633 10 6 0.000480438 0.000003384 -0.000277493 11 8 0.000473053 0.000003696 -0.000248250 12 6 0.000480793 -0.000003243 -0.000277543 13 8 0.000473492 -0.000003632 -0.000248079 14 1 0.000096532 0.000003133 -0.000059528 15 1 0.000096636 -0.000003099 -0.000059556 16 1 -0.000011704 0.000001242 0.000027454 17 1 -0.000028332 0.000000832 -0.000008963 18 1 -0.000013228 -0.000000569 0.000027065 19 1 -0.000029418 -0.000001335 -0.000007428 20 1 -0.000054584 0.000000437 0.000032062 21 1 -0.000091343 0.000001194 0.000055283 22 1 -0.000090740 -0.000001120 0.000055004 23 1 -0.000054158 -0.000000439 0.000031755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871957 RMS 0.000320710 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: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25891 NET REACTION COORDINATE UP TO THIS POINT = 11.39086 # 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 -1.209244 0.722778 1.572093 2 6 0 -1.210494 -0.725656 1.571076 3 6 0 -1.905063 -1.409448 0.648195 4 6 0 -2.707676 -0.759678 -0.414906 5 6 0 -2.708117 0.762160 -0.412511 6 6 0 -1.903247 1.409058 0.650633 7 8 0 2.178077 0.000154 0.242169 8 6 0 0.778682 -0.674471 -1.529381 9 6 0 0.778577 0.674390 -1.529444 10 6 0 1.654594 -1.136319 -0.406362 11 8 0 1.981572 -2.223037 0.032954 12 6 0 1.654403 1.136481 -0.406459 13 8 0 1.981180 2.223296 0.032769 14 1 0 0.259275 -1.380290 -2.177974 15 1 0 0.259065 1.380071 -2.178102 16 1 0 -2.329983 -1.125299 -1.410440 17 1 0 -3.767745 -1.126593 -0.324486 18 1 0 -2.333345 1.131056 -1.407915 19 1 0 -3.768142 1.128238 -0.318066 20 1 0 -1.917299 -2.510787 0.640185 21 1 0 -0.625349 -1.233855 2.352810 22 1 0 -0.622692 1.228871 2.354139 23 1 0 -1.913645 2.510428 0.644214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448435 0.000000 3 C 2.425724 1.342277 0.000000 4 C 2.896747 2.487335 1.482084 0.000000 5 C 2.487333 2.896737 2.546738 1.521840 0.000000 6 C 1.342277 2.425722 2.818507 2.546742 1.482082 7 O 3.710098 3.711496 4.338648 4.987953 4.988401 8 C 3.939962 3.684057 3.533343 3.661149 3.933074 9 C 3.684197 3.940781 4.035643 3.930994 3.662278 10 C 3.946150 3.505372 3.722613 4.378508 4.757889 11 O 4.607395 3.846720 4.018256 4.932651 5.577008 12 C 3.505181 3.947889 4.501538 4.756388 4.378553 13 O 3.847061 4.609717 5.355227 5.575296 4.931805 14 H 4.543397 4.079723 3.559837 3.506618 4.063542 15 H 4.080678 4.544230 4.522479 4.060658 3.507605 16 H 3.683334 3.209736 2.121150 1.125797 2.168260 17 H 3.682813 3.208339 2.120307 1.125410 2.167475 18 H 3.211035 3.685453 3.296236 2.168195 1.125775 19 H 3.207033 3.680672 3.293110 2.167532 1.125427 20 H 3.438857 2.133735 1.101436 2.191870 3.527852 21 H 2.186062 1.100804 2.138741 3.495881 3.996123 22 H 1.100804 2.186064 3.393442 3.996136 3.495879 23 H 2.133736 3.438856 3.919887 3.527863 2.191870 6 7 8 9 10 6 C 0.000000 7 O 4.336941 0.000000 8 C 4.035628 2.356228 0.000000 9 C 3.533363 2.356227 1.348861 0.000000 10 C 4.500490 1.409326 1.497229 2.303776 0.000000 11 O 5.354013 2.241644 2.507168 3.504763 1.216910 12 C 3.721372 1.409323 2.303776 1.497228 2.272800 13 O 4.016655 2.241645 3.504763 2.507164 3.403896 14 H 4.523050 3.382975 1.090247 2.216298 2.268269 15 H 3.560642 3.382970 2.216300 1.090246 3.379169 16 H 3.294402 4.931568 3.143436 3.593910 4.109154 17 H 3.294956 6.078113 4.725060 5.036320 5.422966 18 H 2.121294 4.935042 3.599915 3.147598 4.695503 19 H 2.120158 6.078154 5.038914 4.727164 5.877251 20 H 3.919883 4.820305 3.917574 4.703232 3.967725 21 H 3.393438 3.719783 4.166008 4.548000 3.580599 22 H 2.138743 3.716782 4.546239 4.165719 4.289583 23 H 1.101438 4.817188 4.702842 3.917127 5.209108 11 12 13 14 15 11 O 0.000000 12 C 3.403893 0.000000 13 O 4.446333 1.216911 0.000000 14 H 2.926556 3.379169 4.564885 0.000000 15 H 4.564886 2.268264 2.926544 2.760361 0.000000 16 H 4.677384 4.690304 5.646421 2.712635 3.683660 17 H 5.863838 5.876045 6.663297 4.440346 5.092588 18 H 5.651951 4.111578 4.678000 3.690735 2.715839 19 H 6.664343 5.423272 5.863186 5.096280 4.443147 20 H 3.956352 5.211053 6.162680 3.735976 5.274284 21 H 3.627155 4.292940 4.912075 4.618659 5.305089 22 H 4.907725 3.579748 3.627366 5.303361 4.619693 23 H 6.160523 3.965175 3.952971 5.274848 3.736823 16 17 18 19 20 16 H 0.000000 17 H 1.801793 0.000000 18 H 2.256359 2.885880 0.000000 19 H 2.887908 2.254840 1.801784 0.000000 20 H 2.508973 2.504143 4.198908 4.193610 0.000000 21 H 4.132749 4.129658 4.759529 4.752916 2.496553 22 H 4.756997 4.755482 4.133879 4.128519 4.312620 23 H 4.196838 4.195711 2.507997 2.505113 5.021217 21 22 23 21 H 0.000000 22 H 2.462728 0.000000 23 H 4.312617 2.496556 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): 1.1334254 0.6412700 0.5376404 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 445.6531739073 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=899243. SCF Done: E(RAM1) = -0.914784426721E-01 A.U. after 11 cycles Convg = 0.5923D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.95D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.24D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.04D-03 Max=3.20D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.56D-04 Max=8.02D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.32D-04 Max=1.40D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.18D-05 Max=1.69D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.90D-06 Max=4.91D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.62D-07 Max=9.45D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.04D-07 Max=8.22D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.14D-08 Max=7.75D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.27D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.27 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 -0.000824081 0.000003135 0.000511540 2 6 -0.000826620 -0.000003208 0.000513431 3 6 -0.000610465 0.000006035 0.000358163 4 6 -0.000354165 -0.000003158 0.000166746 5 6 -0.000360306 0.000002440 0.000170804 6 6 -0.000608416 -0.000006151 0.000356787 7 8 0.000301974 -0.000000010 -0.000115600 8 6 0.000815447 -0.000002711 -0.000527158 9 6 0.000815880 0.000003129 -0.000527346 10 6 0.000456134 0.000003319 -0.000260647 11 8 0.000455892 0.000003305 -0.000237931 12 6 0.000456548 -0.000003182 -0.000260713 13 8 0.000456449 -0.000003263 -0.000237797 14 1 0.000090362 0.000002996 -0.000054802 15 1 0.000090476 -0.000002963 -0.000054832 16 1 -0.000011792 0.000001213 0.000025992 17 1 -0.000026837 0.000000786 -0.000008101 18 1 -0.000013467 -0.000000456 0.000025548 19 1 -0.000028053 -0.000001345 -0.000006405 20 1 -0.000051455 0.000000429 0.000029850 21 1 -0.000086592 0.000001181 0.000051628 22 1 -0.000085926 -0.000001091 0.000051328 23 1 -0.000050987 -0.000000430 0.000029516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000826620 RMS 0.000302747 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: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25891 NET REACTION COORDINATE UP TO THIS POINT = 11.64978 # 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 -1.221780 0.722772 1.579902 2 6 0 -1.223071 -0.725650 1.578916 3 6 0 -1.914394 -1.409436 0.653621 4 6 0 -2.713137 -0.759677 -0.412382 5 6 0 -2.713679 0.762153 -0.409921 6 6 0 -1.912547 1.409043 0.656032 7 8 0 2.181691 0.000154 0.240958 8 6 0 0.791001 -0.674459 -1.537433 9 6 0 0.790904 0.674385 -1.537498 10 6 0 1.661605 -1.136312 -0.410287 11 8 0 1.986858 -2.223044 0.030242 12 6 0 1.661420 1.136476 -0.410386 13 8 0 1.986474 2.223302 0.030059 14 1 0 0.274919 -1.380306 -2.188641 15 1 0 0.274727 1.380097 -2.188777 16 1 0 -2.331859 -1.125255 -1.406547 17 1 0 -3.773522 -1.126633 -0.325856 18 1 0 -2.335586 1.131136 -1.404016 19 1 0 -3.774060 1.128139 -0.319106 20 1 0 -1.926628 -2.510765 0.645568 21 1 0 -0.640700 -1.233843 2.362701 22 1 0 -0.637928 1.228862 2.363947 23 1 0 -1.922886 2.510404 0.649527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448422 0.000000 3 C 2.425700 1.342260 0.000000 4 C 2.896722 2.487313 1.482073 0.000000 5 C 2.487310 2.896712 2.546719 1.521832 0.000000 6 C 1.342261 2.425697 2.818480 2.546723 1.482071 7 O 3.728077 3.729521 4.351453 4.996352 4.996892 8 C 3.965012 3.710894 3.558099 3.681302 3.951951 9 C 3.710987 3.965883 4.057332 3.949774 3.682558 10 C 3.966226 3.528020 3.740890 4.390925 4.769410 11 O 4.623270 3.865776 4.033648 4.942398 5.585712 12 C 3.527781 3.968012 4.516660 4.767824 4.391083 13 O 3.866070 4.625630 5.366785 5.583928 4.941657 14 H 4.567818 4.106950 3.587811 3.531112 4.084813 15 H 4.107865 4.568707 4.544554 4.081855 3.532245 16 H 3.683253 3.209686 2.121161 1.125781 2.168261 17 H 3.682879 3.208387 2.120309 1.125416 2.167452 18 H 3.211089 3.685543 3.296327 2.168191 1.125756 19 H 3.206975 3.680566 3.292999 2.167512 1.125434 20 H 3.438830 2.133722 1.101427 2.191840 3.527818 21 H 2.186040 1.100788 2.138710 3.495842 3.996082 22 H 1.100788 2.186042 3.393404 3.996095 3.495840 23 H 2.133724 3.438829 3.919850 3.527829 2.191840 6 7 8 9 10 6 C 0.000000 7 O 4.349717 0.000000 8 C 4.057270 2.356224 0.000000 9 C 3.558081 2.356222 1.348844 0.000000 10 C 4.515576 1.409314 1.497236 2.303768 0.000000 11 O 5.365540 2.241644 2.507148 3.504741 1.216898 12 C 3.739623 1.409311 2.303769 1.497234 2.272788 13 O 4.032025 2.241646 3.504740 2.507143 3.403888 14 H 4.545067 3.382957 1.090245 2.216299 2.268253 15 H 3.588585 3.382952 2.216301 1.090244 3.379167 16 H 3.294346 4.934871 3.157943 3.606591 4.115873 17 H 3.294993 6.087321 4.744181 5.054278 5.435791 18 H 2.121318 4.938709 3.612966 3.162496 4.701739 19 H 2.120149 6.087445 5.057022 4.746501 5.889186 20 H 3.919847 4.831843 3.939926 4.721857 3.984892 21 H 3.393400 3.740379 4.192102 4.571912 3.605493 22 H 2.138712 3.737252 4.570036 4.191692 4.310252 23 H 1.101429 4.828647 4.721370 3.939379 5.222099 11 12 13 14 15 11 O 0.000000 12 C 3.403885 0.000000 13 O 4.446346 1.216899 0.000000 14 H 2.926496 3.379167 4.564870 0.000000 15 H 4.564872 2.268247 2.926483 2.760403 0.000000 16 H 4.681967 4.696173 5.650192 2.733499 3.699049 17 H 5.874597 5.887903 6.672802 4.463652 5.112972 18 H 5.656070 4.118664 4.682905 3.706442 2.737073 19 H 6.673878 5.436253 5.874100 5.116805 4.466747 20 H 3.972000 5.224126 6.172731 3.762643 5.293230 21 H 3.650060 4.313720 4.929008 4.644838 5.327912 22 H 4.924564 3.604505 3.650127 5.326077 4.645762 23 H 6.170505 3.982254 3.968534 5.293692 3.763386 16 17 18 19 20 16 H 0.000000 17 H 1.801745 0.000000 18 H 2.256395 2.885759 0.000000 19 H 2.887950 2.254782 1.801734 0.000000 20 H 2.508988 2.504097 4.198985 4.193474 0.000000 21 H 4.132679 4.129698 4.759613 4.752788 2.496535 22 H 4.756878 4.755559 4.133900 4.128467 4.312584 23 H 4.196750 4.195743 2.507936 2.505144 5.021172 21 22 23 21 H 0.000000 22 H 2.462707 0.000000 23 H 4.312580 2.496538 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): 1.1313168 0.6363993 0.5346836 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 445.1298410978 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=899243. SCF Done: E(RAM1) = -0.916668004011E-01 A.U. after 11 cycles Convg = 0.5799D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.01D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.26D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.03D-03 Max=3.30D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.53D-04 Max=8.06D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.31D-04 Max=1.44D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.21D-05 Max=1.70D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.92D-06 Max=4.63D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.47D-07 Max=9.27D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.03D-07 Max=8.17D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.14D-08 Max=7.56D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.27D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.30 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 -0.000778970 0.000003230 0.000477577 2 6 -0.000781762 -0.000003266 0.000479658 3 6 -0.000577412 0.000005986 0.000334665 4 6 -0.000339178 -0.000003091 0.000157900 5 6 -0.000345987 0.000002287 0.000162410 6 6 -0.000575158 -0.000006081 0.000333170 7 8 0.000293495 -0.000000024 -0.000113894 8 6 0.000764413 -0.000002552 -0.000487302 9 6 0.000764899 0.000002983 -0.000487515 10 6 0.000432825 0.000003232 -0.000244378 11 8 0.000438631 0.000002987 -0.000227071 12 6 0.000433297 -0.000003104 -0.000244471 13 8 0.000439323 -0.000002958 -0.000226981 14 1 0.000084503 0.000002865 -0.000050374 15 1 0.000084627 -0.000002832 -0.000050405 16 1 -0.000011946 0.000001196 0.000024585 17 1 -0.000025496 0.000000726 -0.000007221 18 1 -0.000013791 -0.000000342 0.000024079 19 1 -0.000026862 -0.000001349 -0.000005342 20 1 -0.000048520 0.000000418 0.000027775 21 1 -0.000081834 0.000001160 0.000048026 22 1 -0.000081092 -0.000001051 0.000047701 23 1 -0.000048005 -0.000000419 0.000027408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000781762 RMS 0.000285460 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: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25891 NET REACTION COORDINATE UP TO THIS POINT = 11.90869 # 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 -1.234347 0.722766 1.587638 2 6 0 -1.235688 -0.725643 1.586689 3 6 0 -1.923769 -1.409423 0.658999 4 6 0 -2.718698 -0.759676 -0.409844 5 6 0 -2.719360 0.762146 -0.407304 6 6 0 -1.921887 1.409028 0.661378 7 8 0 2.185420 0.000154 0.239690 8 6 0 0.803263 -0.674448 -1.545337 9 6 0 0.803174 0.674381 -1.545407 10 6 0 1.668670 -1.136306 -0.414192 11 8 0 1.992255 -2.223051 0.027498 12 6 0 1.668494 1.136471 -0.414292 13 8 0 1.991881 2.223310 0.027316 14 1 0 0.290444 -1.380324 -2.199084 15 1 0 0.290274 1.380125 -2.199231 16 1 0 -2.333909 -1.125202 -1.402653 17 1 0 -3.779377 -1.126682 -0.327145 18 1 0 -2.338066 1.131232 -1.400114 19 1 0 -3.780082 1.128025 -0.320005 20 1 0 -1.935977 -2.510744 0.650885 21 1 0 -0.656068 -1.233833 2.372490 22 1 0 -0.653161 1.228854 2.373639 23 1 0 -1.932132 2.510380 0.654763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448410 0.000000 3 C 2.425676 1.342245 0.000000 4 C 2.896699 2.487292 1.482062 0.000000 5 C 2.487289 2.896689 2.546700 1.521824 0.000000 6 C 1.342246 2.425673 2.818453 2.546704 1.482060 7 O 3.746190 3.747688 4.364420 5.004958 5.005607 8 C 3.989937 3.737583 3.582735 3.701461 3.970868 9 C 3.737620 3.990870 4.078953 3.968576 3.702867 10 C 3.986349 3.550698 3.759248 4.403505 4.781105 11 O 4.639271 3.884961 4.049201 4.952354 5.594620 12 C 3.550403 3.988190 4.531874 4.779418 4.403797 13 O 3.885201 4.641677 5.378484 5.592751 4.951735 14 H 4.592085 4.133977 3.615553 3.555491 4.106041 15 H 4.134848 4.593039 4.566513 4.102994 3.556796 16 H 3.683186 3.209658 2.121180 1.125763 2.168266 17 H 3.682937 3.208418 2.120307 1.125422 2.167426 18 H 3.211184 3.685677 3.296440 2.168190 1.125736 19 H 3.206883 3.680422 3.292869 2.167492 1.125442 20 H 3.438804 2.133710 1.101418 2.191811 3.527784 21 H 2.186019 1.100772 2.138680 3.495805 3.996043 22 H 1.100773 2.186021 3.393368 3.996057 3.495803 23 H 2.133712 3.438803 3.919815 3.527796 2.191811 6 7 8 9 10 6 C 0.000000 7 O 4.362650 0.000000 8 C 4.078836 2.356219 0.000000 9 C 3.582675 2.356217 1.348828 0.000000 10 C 4.530747 1.409302 1.497242 2.303761 0.000000 11 O 5.377202 2.241646 2.507127 3.504719 1.216886 12 C 3.757949 1.409299 2.303761 1.497240 2.272777 13 O 4.047551 2.241648 3.504718 2.507122 3.403882 14 H 4.566961 3.382939 1.090243 2.216302 2.268235 15 H 3.616293 3.382933 2.216304 1.090242 3.379166 16 H 3.294285 4.938426 3.172599 3.619415 4.122840 17 H 3.295038 6.096709 4.763307 5.072254 5.448751 18 H 2.121350 4.942694 3.626226 3.177611 4.708258 19 H 2.120133 6.096931 5.075174 4.765882 5.901267 20 H 3.919811 4.843511 3.962172 4.740428 4.002117 21 H 3.393363 3.761065 4.218048 4.595713 3.630360 22 H 2.138683 3.757790 4.593703 4.217496 4.330922 23 H 1.101420 4.840222 4.739826 3.961507 5.235146 11 12 13 14 15 11 O 0.000000 12 C 3.403878 0.000000 13 O 4.446361 1.216887 0.000000 14 H 2.926434 3.379166 4.564857 0.000000 15 H 4.564859 2.268229 2.926421 2.760449 0.000000 16 H 4.686822 4.702260 5.654184 2.754381 3.714503 17 H 5.885536 5.899894 6.682478 4.486863 5.133307 18 H 5.660474 4.126063 4.688137 3.722275 2.758388 19 H 6.683587 5.449398 5.885222 5.137308 4.490305 20 H 3.987779 5.237269 6.182893 3.789079 5.312082 21 H 3.673031 4.334522 4.946040 4.670828 5.350605 22 H 4.941483 3.629212 3.672931 5.348645 4.671626 23 H 6.180586 3.999376 3.984215 5.312425 3.789702 16 17 18 19 20 16 H 0.000000 17 H 1.801694 0.000000 18 H 2.256439 2.885622 0.000000 19 H 2.888006 2.254718 1.801682 0.000000 20 H 2.509002 2.504055 4.199078 4.193326 0.000000 21 H 4.132633 4.129718 4.759747 4.752617 2.496517 22 H 4.756772 4.755629 4.133963 4.128379 4.312550 23 H 4.196647 4.195793 2.507858 2.505194 5.021127 21 22 23 21 H 0.000000 22 H 2.462689 0.000000 23 H 4.312546 2.496520 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): 1.1292833 0.6315520 0.5317085 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 444.6088497037 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=899243. SCF Done: E(RAM1) = -0.918441221717E-01 A.U. after 11 cycles Convg = 0.5510D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.06D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.27D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.02D-03 Max=3.40D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.50D-04 Max=8.09D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.31D-04 Max=1.47D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.24D-05 Max=1.71D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.93D-06 Max=4.61D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.38D-07 Max=8.91D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.03D-07 Max=8.09D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.14D-08 Max=7.46D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.26D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.33 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 -0.000734506 0.000003267 0.000444240 2 6 -0.000737603 -0.000003263 0.000446541 3 6 -0.000545960 0.000005865 0.000312210 4 6 -0.000325588 -0.000003014 0.000149772 5 6 -0.000333158 0.000002112 0.000154794 6 6 -0.000543474 -0.000005937 0.000310581 7 8 0.000285247 -0.000000032 -0.000111694 8 6 0.000716093 -0.000002402 -0.000449869 9 6 0.000716628 0.000002846 -0.000450101 10 6 0.000410498 0.000003127 -0.000228723 11 8 0.000421351 0.000002729 -0.000215824 12 6 0.000411039 -0.000003007 -0.000228840 13 8 0.000422194 -0.000002718 -0.000215786 14 1 0.000078958 0.000002739 -0.000046237 15 1 0.000079094 -0.000002708 -0.000046270 16 1 -0.000012153 0.000001189 0.000023228 17 1 -0.000024302 0.000000654 -0.000006332 18 1 -0.000014193 -0.000000225 0.000022650 19 1 -0.000025842 -0.000001348 -0.000004242 20 1 -0.000045765 0.000000404 0.000025827 21 1 -0.000077094 0.000001131 0.000044501 22 1 -0.000076267 -0.000001003 0.000044150 23 1 -0.000045197 -0.000000404 0.000025423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737603 RMS 0.000268871 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: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25891 NET REACTION COORDINATE UP TO THIS POINT = 12.16760 # 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 -1.246931 0.722760 1.595281 2 6 0 -1.248329 -0.725636 1.594375 3 6 0 -1.933196 -1.409412 0.664326 4 6 0 -2.724381 -0.759676 -0.407284 5 6 0 -2.725185 0.762138 -0.404650 6 6 0 -1.931271 1.409013 0.666669 7 8 0 2.189272 0.000153 0.238370 8 6 0 0.815472 -0.674437 -1.553096 9 6 0 0.815393 0.674377 -1.553170 10 6 0 1.675793 -1.136299 -0.418073 11 8 0 1.997764 -2.223058 0.024730 12 6 0 1.675627 1.136467 -0.418176 13 8 0 1.997402 2.223318 0.024548 14 1 0 0.305856 -1.380342 -2.209308 15 1 0 0.305710 1.380155 -2.209466 16 1 0 -2.336159 -1.125139 -1.398757 17 1 0 -3.785331 -1.126745 -0.328335 18 1 0 -2.340825 1.131345 -1.396207 19 1 0 -3.786233 1.127891 -0.320734 20 1 0 -1.945357 -2.510723 0.656139 21 1 0 -0.671422 -1.233822 2.382152 22 1 0 -0.668357 1.228849 2.383186 23 1 0 -1.941390 2.510357 0.659921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448397 0.000000 3 C 2.425653 1.342230 0.000000 4 C 2.896678 2.487273 1.482052 0.000000 5 C 2.487270 2.896667 2.546681 1.521817 0.000000 6 C 1.342231 2.425650 2.818426 2.546686 1.482050 7 O 3.764420 3.765981 4.377562 5.013800 5.014577 8 C 4.014716 3.764103 3.607260 3.721654 3.989853 9 C 3.764076 4.015722 4.100513 3.987425 3.723237 10 C 4.006496 3.573385 3.777695 4.416276 4.793001 11 O 4.655375 3.904251 4.064917 4.962537 5.603750 12 C 3.573025 4.008405 4.547187 4.791195 4.416725 13 O 3.904429 4.657838 5.390328 5.601782 4.962065 14 H 4.616176 4.160785 3.643072 3.579784 4.127254 15 H 4.161606 4.617207 4.588362 4.124098 3.581290 16 H 3.683126 3.209644 2.121203 1.125744 2.168273 17 H 3.682994 3.208440 2.120303 1.125428 2.167398 18 H 3.211316 3.685853 3.296575 2.168189 1.125715 19 H 3.206758 3.680240 3.292718 2.167471 1.125450 20 H 3.438779 2.133699 1.101409 2.191783 3.527751 21 H 2.185999 1.100757 2.138651 3.495770 3.996006 22 H 1.100757 2.186001 3.393334 3.996021 3.495767 23 H 2.133700 3.438778 3.919780 3.527764 2.191783 6 7 8 9 10 6 C 0.000000 7 O 4.375752 0.000000 8 C 4.100332 2.356215 0.000000 9 C 3.607152 2.356212 1.348814 0.000000 10 C 4.546009 1.409291 1.497247 2.303754 0.000000 11 O 5.389003 2.241648 2.507106 3.504698 1.216875 12 C 3.776359 1.409288 2.303755 1.497245 2.272767 13 O 4.063236 2.241650 3.504697 2.507102 3.403876 14 H 4.588735 3.382920 1.090241 2.216307 2.268217 15 H 3.643773 3.382914 2.216309 1.090240 3.379166 16 H 3.294214 4.942265 3.187433 3.632407 4.130087 17 H 3.295094 6.106303 4.782469 5.090277 5.461870 18 H 2.121390 4.947041 3.639735 3.192988 4.715102 19 H 2.120112 6.106639 5.093406 4.785345 5.913523 20 H 3.919776 4.855325 3.984325 4.758955 4.019415 21 H 3.393329 3.781807 4.243812 4.619373 3.655159 22 H 2.138654 3.778356 4.617203 4.243095 4.351554 23 H 1.101411 4.851927 4.758219 3.983522 5.248256 11 12 13 14 15 11 O 0.000000 12 C 3.403873 0.000000 13 O 4.446376 1.216876 0.000000 14 H 2.926372 3.379165 4.564845 0.000000 15 H 4.564847 2.268210 2.926357 2.760497 0.000000 16 H 4.691975 4.708591 5.658419 2.775313 3.730043 17 H 5.896673 5.912044 6.692343 4.510009 5.153622 18 H 5.665196 4.133819 4.693737 3.738265 2.779829 19 H 6.693491 5.462736 5.896576 5.157822 4.513861 20 H 4.003702 5.250493 6.193174 3.815299 5.330847 21 H 3.696022 4.355312 4.963138 4.696599 5.373139 22 H 4.958445 3.653823 3.695729 5.371031 4.697250 23 H 6.190770 4.016551 4.000022 5.331053 3.815783 16 17 18 19 20 16 H 0.000000 17 H 1.801640 0.000000 18 H 2.256491 2.885467 0.000000 19 H 2.888078 2.254649 1.801626 0.000000 20 H 2.509018 2.504015 4.199189 4.193163 0.000000 21 H 4.132606 4.129726 4.759929 4.752402 2.496499 22 H 4.756671 4.755702 4.134062 4.128259 4.312519 23 H 4.196526 4.195865 2.507765 2.505262 5.021083 21 22 23 21 H 0.000000 22 H 2.462673 0.000000 23 H 4.312514 2.496502 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): 1.1273269 0.6267269 0.5287144 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 444.0900764066 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=899243. SCF Done: E(RAM1) = -0.920108785214E-01 A.U. after 11 cycles Convg = 0.5746D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.11D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.28D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.01D-03 Max=3.47D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.47D-04 Max=8.13D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.30D-04 Max=1.50D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.27D-05 Max=1.71D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.95D-06 Max=4.58D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.40D-07 Max=8.05D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.03D-07 Max=7.93D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.13D-08 Max=7.51D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.26D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.36 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 -0.000690879 0.000003247 0.000411710 2 6 -0.000694320 -0.000003207 0.000414266 3 6 -0.000516066 0.000005677 0.000290785 4 6 -0.000313275 -0.000002924 0.000142297 5 6 -0.000321727 0.000001915 0.000147910 6 6 -0.000513308 -0.000005723 0.000289008 7 8 0.000277156 -0.000000044 -0.000109041 8 6 0.000670481 -0.000002262 -0.000414807 9 6 0.000671061 0.000002719 -0.000415057 10 6 0.000389133 0.000003060 -0.000213702 11 8 0.000404144 0.000002494 -0.000204328 12 6 0.000389744 -0.000002944 -0.000213844 13 8 0.000405159 -0.000002503 -0.000204354 14 1 0.000073724 0.000002620 -0.000042383 15 1 0.000073875 -0.000002589 -0.000042418 16 1 -0.000012401 0.000001190 0.000021917 17 1 -0.000023243 0.000000568 -0.000005439 18 1 -0.000014667 -0.000000100 0.000021255 19 1 -0.000024983 -0.000001345 -0.000003107 20 1 -0.000043181 0.000000388 0.000023999 21 1 -0.000072401 0.000001094 0.000041081 22 1 -0.000071475 -0.000000944 0.000040700 23 1 -0.000042550 -0.000000388 0.000023552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000694320 RMS 0.000252996 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: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25891 NET REACTION COORDINATE UP TO THIS POINT = 12.42651 # OF POINTS ALONG THE PATH = 73 # 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 -1.259511 0.722756 1.602811 2 6 0 -1.260977 -0.725629 1.601956 3 6 0 -1.942680 -1.409400 0.669601 4 6 0 -2.730207 -0.759676 -0.404694 5 6 0 -2.731181 0.762130 -0.401948 6 6 0 -1.940706 1.408999 0.671902 7 8 0 2.193252 0.000152 0.236999 8 6 0 0.827635 -0.674426 -1.560711 9 6 0 0.827568 0.674375 -1.560790 10 6 0 1.682979 -1.136294 -0.421928 11 8 0 2.003384 -2.223067 0.021947 12 6 0 1.682826 1.136463 -0.422034 13 8 0 2.003037 2.223326 0.021764 14 1 0 0.321160 -1.380360 -2.219316 15 1 0 0.321044 1.380186 -2.219487 16 1 0 -2.338637 -1.125061 -1.394856 17 1 0 -3.791404 -1.126825 -0.329412 18 1 0 -2.343910 1.131480 -1.392293 19 1 0 -3.792539 1.127736 -0.321261 20 1 0 -1.954780 -2.510703 0.661333 21 1 0 -0.686733 -1.233812 2.391657 22 1 0 -0.683480 1.228845 2.392555 23 1 0 -1.950670 2.510335 0.665001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448386 0.000000 3 C 2.425631 1.342217 0.000000 4 C 2.896658 2.487256 1.482042 0.000000 5 C 2.487252 2.896646 2.546663 1.521809 0.000000 6 C 1.342218 2.425628 2.818400 2.546668 1.482040 7 O 3.782746 3.784385 4.390890 5.022903 5.023833 8 C 4.039327 3.790434 3.631683 3.741909 4.008939 9 C 3.790331 4.040420 4.122018 4.006348 3.743702 10 C 4.026646 3.596058 3.796239 4.429261 4.805125 11 O 4.671561 3.923621 4.080800 4.972968 5.613126 12 C 3.595622 4.028635 4.562607 4.803176 4.429896 13 O 3.923728 4.674092 5.402321 5.611040 4.972670 14 H 4.640072 4.187356 3.670375 3.604018 4.148479 15 H 4.188118 4.641194 4.610105 4.145192 3.605762 16 H 3.683063 3.209639 2.121230 1.125724 2.168282 17 H 3.683058 3.208457 2.120296 1.125435 2.167368 18 H 3.211484 3.686072 3.296735 2.168190 1.125692 19 H 3.206601 3.680018 3.292544 2.167449 1.125459 20 H 3.438755 2.133688 1.101401 2.191757 3.527719 21 H 2.185980 1.100742 2.138624 3.495736 3.995971 22 H 1.100743 2.185983 3.393301 3.995987 3.495733 23 H 2.133689 3.438754 3.919746 3.527732 2.191756 6 7 8 9 10 6 C 0.000000 7 O 4.389032 0.000000 8 C 4.121763 2.356210 0.000000 9 C 3.631518 2.356207 1.348801 0.000000 10 C 4.561368 1.409281 1.497252 2.303748 0.000000 11 O 5.400943 2.241651 2.507086 3.504678 1.216865 12 C 3.794859 1.409277 2.303748 1.497250 2.272757 13 O 4.079083 2.241653 3.504677 2.507081 3.403872 14 H 4.610391 3.382901 1.090239 2.216313 2.268198 15 H 3.671032 3.382895 2.216315 1.090238 3.379165 16 H 3.294130 4.946421 3.202477 3.645594 4.137646 17 H 3.295165 6.116126 4.801695 5.108376 5.475173 18 H 2.121436 4.951801 3.653540 3.208677 4.722313 19 H 2.120086 6.116599 5.111754 4.804930 5.925982 20 H 3.919742 4.867302 4.006399 4.777449 4.036800 21 H 3.393296 3.802569 4.269360 4.642857 3.679852 22 H 2.138627 3.798907 4.640498 4.268447 4.372108 23 H 1.101403 4.863773 4.776554 4.005434 5.261437 11 12 13 14 15 11 O 0.000000 12 C 3.403868 0.000000 13 O 4.446393 1.216866 0.000000 14 H 2.926309 3.379165 4.564833 0.000000 15 H 4.564836 2.268191 2.926293 2.760547 0.000000 16 H 4.697456 4.715193 5.662919 2.796325 3.745689 17 H 5.908025 5.924377 6.702416 4.533122 5.173946 18 H 5.670275 4.141984 4.699748 3.754451 2.801444 19 H 6.703610 5.476299 5.908188 5.178386 4.537462 20 H 4.019778 5.263809 6.203580 3.841317 5.349535 21 H 3.718989 4.376057 4.980267 4.722118 5.395485 22 H 4.975411 3.678294 3.718470 5.393200 4.722596 23 H 6.201060 4.033790 4.015959 5.349580 3.841639 16 17 18 19 20 16 H 0.000000 17 H 1.801584 0.000000 18 H 2.256548 2.885289 0.000000 19 H 2.888171 2.254576 1.801569 0.000000 20 H 2.509037 2.503973 4.199322 4.192981 0.000000 21 H 4.132590 4.129727 4.760160 4.752143 2.496481 22 H 4.756565 4.755783 4.134197 4.128107 4.312489 23 H 4.196383 4.195961 2.507656 2.505349 5.021041 21 22 23 21 H 0.000000 22 H 2.462660 0.000000 23 H 4.312484 2.496484 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): 1.1254496 0.6219228 0.5257007 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 443.5734072318 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=899243. SCF Done: E(RAM1) = -0.921675497599E-01 A.U. after 11 cycles Convg = 0.5717D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.30D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.01D-03 Max=3.53D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.44D-04 Max=8.16D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.30D-04 Max=1.52D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.30D-05 Max=1.69D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.96D-06 Max=4.51D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.42D-07 Max=7.94D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.03D-07 Max=7.41D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.13D-08 Max=7.55D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.26D-09 Max=1.03D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.40 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 -0.000648244 0.000003177 0.000380139 2 6 -0.000652098 -0.000003099 0.000382992 3 6 -0.000487677 0.000005427 0.000270394 4 6 -0.000302120 -0.000002823 0.000135412 5 6 -0.000311598 0.000001690 0.000141715 6 6 -0.000484608 -0.000005444 0.000268443 7 8 0.000269158 -0.000000054 -0.000105946 8 6 0.000627516 -0.000002126 -0.000382047 9 6 0.000628173 0.000002602 -0.000382339 10 6 0.000368744 0.000002930 -0.000199316 11 8 0.000387068 0.000002325 -0.000192739 12 6 0.000369446 -0.000002823 -0.000199496 13 8 0.000388268 -0.000002352 -0.000192828 14 1 0.000068805 0.000002507 -0.000038802 15 1 0.000068968 -0.000002477 -0.000038839 16 1 -0.000012678 0.000001204 0.000020649 17 1 -0.000022311 0.000000469 -0.000004554 18 1 -0.000015207 0.000000033 0.000019891 19 1 -0.000024284 -0.000001340 -0.000001940 20 1 -0.000040756 0.000000367 0.000022281 21 1 -0.000067780 0.000001050 0.000037782 22 1 -0.000066736 -0.000000875 0.000037364 23 1 -0.000040052 -0.000000367 0.000021786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000652098 RMS 0.000237848 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 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: 2 CHANGE IN THE REACTION COORDINATE = 0.25891 NET REACTION COORDINATE UP TO THIS POINT = 12.68542 # OF POINTS ALONG THE PATH = 74 # 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 -1.272068 0.722752 1.610207 2 6 0 -1.273616 -0.725622 1.609414 3 6 0 -1.952227 -1.409388 0.674820 4 6 0 -2.736198 -0.759677 -0.402068 5 6 0 -2.737374 0.762122 -0.399187 6 6 0 -1.950195 1.408985 0.677070 7 8 0 2.197366 0.000151 0.235582 8 6 0 0.839758 -0.674415 -1.568182 9 6 0 0.839706 0.674374 -1.568267 10 6 0 1.690232 -1.136288 -0.425754 11 8 0 2.009113 -2.223075 0.019155 12 6 0 1.690094 1.136460 -0.425864 13 8 0 2.008786 2.223334 0.018970 14 1 0 0.336365 -1.380379 -2.229111 15 1 0 0.336283 1.380219 -2.229298 16 1 0 -2.341373 -1.124963 -1.390950 17 1 0 -3.797615 -1.126927 -0.330357 18 1 0 -2.347371 1.131638 -1.388370 19 1 0 -3.799030 1.127555 -0.321548 20 1 0 -1.964258 -2.510684 0.666468 21 1 0 -0.701969 -1.233802 2.400978 22 1 0 -0.698490 1.228844 2.401713 23 1 0 -1.959977 2.510314 0.669999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448375 0.000000 3 C 2.425611 1.342205 0.000000 4 C 2.896640 2.487240 1.482033 0.000000 5 C 2.487235 2.896627 2.546646 1.521802 0.000000 6 C 1.342206 2.425607 2.818375 2.546651 1.482030 7 O 3.801147 3.802878 4.404414 5.032295 5.033408 8 C 4.063748 3.816555 3.656013 3.762254 4.028159 9 C 3.816363 4.064945 4.143476 4.025371 3.764299 10 C 4.046775 3.618695 3.814887 4.442486 4.817506 11 O 4.687803 3.943045 4.096853 4.983667 5.622771 12 C 3.618168 4.048862 4.578139 4.815388 4.443345 13 O 3.943068 4.690418 5.414466 5.620543 4.983577 14 H 4.663751 4.213670 3.697473 3.628222 4.169748 15 H 4.214363 4.664982 4.631749 4.166302 3.630251 16 H 3.682989 3.209635 2.121259 1.125703 2.168293 17 H 3.683135 3.208477 2.120288 1.125442 2.167337 18 H 3.211686 3.686335 3.296924 2.168191 1.125667 19 H 3.206412 3.679754 3.292341 2.167427 1.125469 20 H 3.438732 2.133677 1.101393 2.191731 3.527688 21 H 2.185963 1.100728 2.138597 3.495704 3.995937 22 H 1.100728 2.185966 3.393271 3.995955 3.495701 23 H 2.133679 3.438731 3.919713 3.527702 2.191730 6 7 8 9 10 6 C 0.000000 7 O 4.402498 0.000000 8 C 4.143133 2.356205 0.000000 9 C 3.655782 2.356202 1.348789 0.000000 10 C 4.576827 1.409271 1.497256 2.303742 0.000000 11 O 5.413025 2.241655 2.507066 3.504659 1.216854 12 C 3.813455 1.409267 2.303742 1.497254 2.272748 13 O 4.095094 2.241657 3.504658 2.507060 3.403868 14 H 4.631932 3.382883 1.090237 2.216320 2.268178 15 H 3.698079 3.382876 2.216322 1.090236 3.379166 16 H 3.294027 4.950923 3.217764 3.659005 4.145549 17 H 3.295256 6.126205 4.821017 5.126582 5.488684 18 H 2.121488 4.957027 3.667690 3.224734 4.729943 19 H 2.120054 6.126842 5.130258 4.824681 5.938673 20 H 3.919708 4.879454 4.028406 4.795920 4.054283 21 H 3.393265 3.823313 4.294656 4.666133 3.704395 22 H 2.138600 3.819397 4.663547 4.293510 4.392540 23 H 1.101395 4.875770 4.794838 4.027249 5.274695 11 12 13 14 15 11 O 0.000000 12 C 3.403864 0.000000 13 O 4.446409 1.216856 0.000000 14 H 2.926247 3.379165 4.564823 0.000000 15 H 4.564826 2.268170 2.926229 2.760598 0.000000 16 H 4.703294 4.722092 5.667703 2.817451 3.761464 17 H 5.919610 5.936917 6.712717 4.556236 5.194312 18 H 5.675754 4.150610 4.706220 3.770877 2.823288 19 H 6.713965 5.490122 5.920085 5.199039 4.561158 20 H 4.036015 5.277228 6.214118 3.867147 5.368154 21 H 3.741885 4.396719 4.997394 4.747351 5.417613 22 H 4.992338 3.702574 3.741099 5.415117 4.747624 23 H 6.211460 4.051099 4.032031 5.368008 3.867279 16 17 18 19 20 16 H 0.000000 17 H 1.801527 0.000000 18 H 2.256610 2.885085 0.000000 19 H 2.888289 2.254499 1.801510 0.000000 20 H 2.509065 2.503925 4.199481 4.192773 0.000000 21 H 4.132579 4.129726 4.760442 4.751836 2.496463 22 H 4.756444 4.755884 4.134366 4.127924 4.312460 23 H 4.196213 4.196087 2.507529 2.505455 5.021001 21 22 23 21 H 0.000000 22 H 2.462648 0.000000 23 H 4.312455 2.496467 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): 1.1236531 0.6171388 0.5226669 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 443.0587412540 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=899243. SCF Done: E(RAM1) = -0.923146231059E-01 A.U. after 11 cycles Convg = 0.5388D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.18D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.31D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.00D-03 Max=3.57D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.41D-04 Max=8.20D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.30D-04 Max=1.55D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.32D-05 Max=1.66D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.97D-06 Max=4.41D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.44D-07 Max=7.87D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.03D-07 Max=6.65D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.10D-08 Max=8.21D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.25D-09 Max=1.03D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.43 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 -0.000606732 0.000003048 0.000349648 2 6 -0.000611061 -0.000002932 0.000352841 3 6 -0.000460779 0.000005114 0.000251028 4 6 -0.000292002 -0.000002711 0.000129059 5 6 -0.000302689 0.000001438 0.000136168 6 6 -0.000457329 -0.000005101 0.000248866 7 8 0.000261201 -0.000000061 -0.000102451 8 6 0.000587177 -0.000001997 -0.000351535 9 6 0.000587908 0.000002494 -0.000351860 10 6 0.000349302 0.000002785 -0.000185590 11 8 0.000370211 0.000002195 -0.000181158 12 6 0.000350108 -0.000002693 -0.000185807 13 8 0.000371621 -0.000002238 -0.000181322 14 1 0.000064191 0.000002399 -0.000035483 15 1 0.000064374 -0.000002371 -0.000035525 16 1 -0.000012970 0.000001230 0.000019423 17 1 -0.000021494 0.000000356 -0.000003688 18 1 -0.000015806 0.000000179 0.000018555 19 1 -0.000023735 -0.000001338 -0.000000743 20 1 -0.000038482 0.000000343 0.000020672 21 1 -0.000063252 0.000000999 0.000034622 22 1 -0.000062071 -0.000000795 0.000034160 23 1 -0.000037691 -0.000000343 0.000020121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000611061 RMS 0.000223436 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 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: 2 CHANGE IN THE REACTION COORDINATE = 0.25891 NET REACTION COORDINATE UP TO THIS POINT = 12.94433 # OF POINTS ALONG THE PATH = 75 # 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 -1.284580 0.722749 1.617448 2 6 0 -1.286227 -0.725614 1.616727 3 6 0 -1.961843 -1.409377 0.679981 4 6 0 -2.742375 -0.759679 -0.399398 5 6 0 -2.743796 0.762112 -0.396355 6 6 0 -1.959741 1.408971 0.682170 7 8 0 2.201618 0.000150 0.234124 8 6 0 0.851849 -0.674404 -1.575512 9 6 0 0.851813 0.674373 -1.575604 10 6 0 1.697555 -1.136283 -0.429547 11 8 0 2.014951 -2.223084 0.016363 12 6 0 1.697435 1.136457 -0.429662 13 8 0 2.014649 2.223342 0.016174 14 1 0 0.351476 -1.380397 -2.238697 15 1 0 0.351436 1.380254 -2.238903 16 1 0 -2.344394 -1.124839 -1.387036 17 1 0 -3.803984 -1.127057 -0.331156 18 1 0 -2.351264 1.131826 -1.384435 19 1 0 -3.805736 1.127343 -0.321555 20 1 0 -1.973802 -2.510665 0.671544 21 1 0 -0.717096 -1.233791 2.410085 22 1 0 -0.713346 1.228844 2.410624 23 1 0 -1.969315 2.510293 0.674913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448364 0.000000 3 C 2.425591 1.342193 0.000000 4 C 2.896622 2.487225 1.482024 0.000000 5 C 2.487220 2.896608 2.546629 1.521795 0.000000 6 C 1.342195 2.425587 2.818350 2.546634 1.482021 7 O 3.819596 3.821439 4.418141 5.042000 5.043334 8 C 4.087953 3.842445 3.680258 3.782720 4.047549 9 C 3.842148 4.089275 4.164894 4.044522 3.785067 10 C 4.066856 3.641270 3.833644 4.455976 4.830177 11 O 4.704074 3.962494 4.113077 4.994654 5.632708 12 C 3.640636 4.069061 4.593789 4.827853 4.457104 13 O 3.962419 4.706793 5.426765 5.630310 4.994814 14 H 4.687190 4.239706 3.724374 3.652428 4.191095 15 H 4.240319 4.688551 4.653299 4.187453 3.654797 16 H 3.682894 3.209625 2.121288 1.125682 2.168307 17 H 3.683236 3.208505 2.120279 1.125449 2.167305 18 H 3.211924 3.686646 3.297146 2.168192 1.125642 19 H 3.206190 3.679444 3.292106 2.167405 1.125479 20 H 3.438710 2.133668 1.101385 2.191706 3.527658 21 H 2.185946 1.100714 2.138571 3.495673 3.995904 22 H 1.100714 2.185949 3.393242 3.995924 3.495669 23 H 2.133669 3.438708 3.919680 3.527673 2.191705 6 7 8 9 10 6 C 0.000000 7 O 4.416156 0.000000 8 C 4.164447 2.356200 0.000000 9 C 3.679948 2.356197 1.348777 0.000000 10 C 4.592390 1.409261 1.497260 2.303737 0.000000 11 O 5.425246 2.241658 2.507046 3.504641 1.216845 12 C 3.832149 1.409257 2.303737 1.497258 2.272740 13 O 4.111268 2.241661 3.504640 2.507040 3.403865 14 H 4.653360 3.382865 1.090235 2.216327 2.268159 15 H 3.724921 3.382857 2.216330 1.090234 3.379166 16 H 3.293898 4.955803 3.233325 3.672665 4.153826 17 H 3.295375 6.136562 4.840465 5.144925 5.502426 18 H 2.121545 4.962777 3.682243 3.241221 4.738045 19 H 2.120018 6.137397 5.148961 4.844645 5.951628 20 H 3.919676 4.891795 4.050360 4.814379 4.071878 21 H 3.393236 3.843996 4.319663 4.689167 3.728747 22 H 2.138575 3.839774 4.686307 4.318238 4.412804 23 H 1.101387 4.887923 4.813073 4.048974 5.288032 11 12 13 14 15 11 O 0.000000 12 C 3.403861 0.000000 13 O 4.446426 1.216846 0.000000 14 H 2.926186 3.379166 4.564813 0.000000 15 H 4.564816 2.268150 2.926166 2.760650 0.000000 16 H 4.709518 4.729314 5.672792 2.838724 3.777390 17 H 5.931446 5.949690 6.723265 4.579382 5.214751 18 H 5.681680 4.159757 4.713206 3.787589 2.845421 19 H 6.724577 5.504240 5.932297 5.219827 4.585005 20 H 4.052421 5.290759 6.224795 3.892804 5.386714 21 H 3.764663 4.417261 5.014479 4.772264 5.439493 22 H 5.009182 3.726610 3.763558 5.436743 4.772294 23 H 6.221970 4.068484 4.048239 5.386340 3.892711 16 17 18 19 20 16 H 0.000000 17 H 1.801469 0.000000 18 H 2.256677 2.884847 0.000000 19 H 2.888441 2.254420 1.801450 0.000000 20 H 2.509104 2.503866 4.199675 4.192532 0.000000 21 H 4.132565 4.129730 4.760780 4.751474 2.496446 22 H 4.756298 4.756014 4.134569 4.127709 4.312434 23 H 4.196010 4.196248 2.507383 2.505582 5.020961 21 22 23 21 H 0.000000 22 H 2.462638 0.000000 23 H 4.312428 2.496450 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): 1.1219393 0.6123744 0.5196128 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 442.5459965771 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=899243. SCF Done: E(RAM1) = -0.924525897590E-01 A.U. after 11 cycles Convg = 0.4924D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.21D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.32D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.00D-03 Max=3.61D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.39D-04 Max=8.24D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.29D-04 Max=1.57D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.34D-05 Max=1.60D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.98D-06 Max=4.24D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.46D-07 Max=7.88D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.03D-07 Max=8.02D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.12D-08 Max=7.49D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.25D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.47 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 -0.000566453 0.000002878 0.000320325 2 6 -0.000571358 -0.000002722 0.000323930 3 6 -0.000435320 0.000004747 0.000232678 4 6 -0.000282808 -0.000002588 0.000123172 5 6 -0.000294915 0.000001160 0.000131233 6 6 -0.000431425 -0.000004702 0.000230268 7 8 0.000253247 -0.000000080 -0.000098605 8 6 0.000549399 -0.000001874 -0.000323183 9 6 0.000550214 0.000002397 -0.000323548 10 6 0.000330803 0.000002648 -0.000172515 11 8 0.000353631 0.000002089 -0.000169689 12 6 0.000331708 -0.000002551 -0.000172780 13 8 0.000355291 -0.000002154 -0.000169942 14 1 0.000059879 0.000002297 -0.000032418 15 1 0.000060081 -0.000002272 -0.000032460 16 1 -0.000013262 0.000001270 0.000018238 17 1 -0.000020776 0.000000226 -0.000002852 18 1 -0.000016463 0.000000338 0.000017247 19 1 -0.000023329 -0.000001341 0.000000481 20 1 -0.000036353 0.000000314 0.000019167 21 1 -0.000058837 0.000000940 0.000031610 22 1 -0.000057495 -0.000000705 0.000031096 23 1 -0.000035458 -0.000000315 0.000018546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000571358 RMS 0.000209765 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 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: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25891 NET REACTION COORDINATE UP TO THIS POINT = 13.20324 # OF POINTS ALONG THE PATH = 76 # 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 -1.297025 0.722747 1.624510 2 6 0 -1.298791 -0.725606 1.623878 3 6 0 -1.971533 -1.409366 0.685079 4 6 0 -2.748761 -0.759681 -0.396677 5 6 0 -2.750477 0.762102 -0.393439 6 6 0 -1.969345 1.408957 0.687195 7 8 0 2.206011 0.000148 0.232630 8 6 0 0.863914 -0.674393 -1.582701 9 6 0 0.863899 0.674374 -1.582802 10 6 0 1.704951 -1.136279 -0.433303 11 8 0 2.020895 -2.223093 0.013579 12 6 0 1.704853 1.136454 -0.433425 13 8 0 2.020624 2.223349 0.013385 14 1 0 0.366503 -1.380413 -2.248078 15 1 0 0.366512 1.380289 -2.248307 16 1 0 -2.347727 -1.124683 -1.383114 17 1 0 -3.810531 -1.127222 -0.331794 18 1 0 -2.355652 1.132049 -1.380487 19 1 0 -3.812690 1.127092 -0.321234 20 1 0 -1.983422 -2.510647 0.676563 21 1 0 -0.732081 -1.233780 2.418950 22 1 0 -0.728002 1.228847 2.419253 23 1 0 -1.978685 2.510272 0.679737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448354 0.000000 3 C 2.425572 1.342183 0.000000 4 C 2.896606 2.487211 1.482016 0.000000 5 C 2.487205 2.896590 2.546612 1.521788 0.000000 6 C 1.342184 2.425568 2.818326 2.546618 1.482012 7 O 3.838064 3.840043 4.432078 5.052042 5.053643 8 C 4.111917 3.868083 3.704426 3.803334 4.067147 9 C 3.867658 4.113389 4.186279 4.063830 3.806047 10 C 4.086860 3.663756 3.852516 4.469755 4.843168 11 O 4.720346 3.981940 4.129472 5.005946 5.642964 12 C 3.662993 4.089210 4.609562 4.840594 4.471208 13 O 3.981749 4.723192 5.439220 5.640359 5.006411 14 H 4.710366 4.265445 3.751088 3.676665 4.212555 15 H 4.265962 4.711884 4.674761 4.208674 3.679445 16 H 3.682767 3.209600 2.121318 1.125661 2.168322 17 H 3.683371 3.208549 2.120271 1.125456 2.167270 18 H 3.212199 3.687010 3.297408 2.168192 1.125615 19 H 3.205930 3.679082 3.291831 2.167384 1.125490 20 H 3.438689 2.133658 1.101378 2.191682 3.527629 21 H 2.185931 1.100700 2.138547 3.495644 3.995873 22 H 1.100700 2.185934 3.393214 3.995895 3.495639 23 H 2.133660 3.438687 3.919649 3.527645 2.191681 6 7 8 9 10 6 C 0.000000 7 O 4.430008 0.000000 8 C 4.185706 2.356196 0.000000 9 C 3.704021 2.356192 1.348767 0.000000 10 C 4.608057 1.409253 1.497264 2.303732 0.000000 11 O 5.437607 2.241662 2.507027 3.504623 1.216835 12 C 3.850945 1.409248 2.303732 1.497261 2.272732 13 O 4.127603 2.241665 3.504623 2.507021 3.403863 14 H 4.674677 3.382847 1.090233 2.216336 2.268139 15 H 3.751563 3.382839 2.216339 1.090232 3.379168 16 H 3.293734 4.961089 3.249190 3.686600 4.162508 17 H 3.295529 6.147220 4.860068 5.163435 5.516423 18 H 2.121608 4.969116 3.697260 3.258206 4.746679 19 H 2.119976 6.148295 5.167909 4.864873 5.964878 20 H 3.919644 4.904336 4.072275 4.832838 4.089594 21 H 3.393208 3.864577 4.344344 4.711923 3.752862 22 H 2.138551 3.859981 4.708732 4.342584 4.432849 23 H 1.101380 4.900236 4.831262 4.070613 5.301449 11 12 13 14 15 11 O 0.000000 12 C 3.403858 0.000000 13 O 4.446442 1.216837 0.000000 14 H 2.926126 3.379167 4.564804 0.000000 15 H 4.564808 2.268129 2.926104 2.760703 0.000000 16 H 4.716155 4.736882 5.678205 2.860176 3.793486 17 H 5.943546 5.962719 6.734081 4.602593 5.235296 18 H 5.688107 4.169490 4.720763 3.804643 2.867911 19 H 6.735470 5.518692 5.944855 5.240799 4.609062 20 H 4.069003 5.304412 6.235616 3.918303 5.405223 21 H 3.787272 4.437645 5.031487 4.796826 5.461094 22 H 5.025892 3.750345 3.785786 5.458036 4.796563 23 H 6.232588 4.085947 4.064581 5.404576 3.917940 16 17 18 19 20 16 H 0.000000 17 H 1.801410 0.000000 18 H 2.256747 2.884568 0.000000 19 H 2.888633 2.254340 1.801389 0.000000 20 H 2.509160 2.503792 4.199910 4.192251 0.000000 21 H 4.132543 4.129746 4.761181 4.751050 2.496429 22 H 4.756113 4.756186 4.134808 4.127460 4.312408 23 H 4.195765 4.196453 2.507214 2.505734 5.020923 21 22 23 21 H 0.000000 22 H 2.462630 0.000000 23 H 4.312402 2.496433 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): 1.1203100 0.6076292 0.5165384 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 442.0351157547 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=899243. SCF Done: E(RAM1) = -0.925819420899E-01 A.U. after 11 cycles Convg = 0.4764D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.23D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.34D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.99D-03 Max=3.64D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.37D-04 Max=8.28D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.29D-04 Max=1.59D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.36D-05 Max=1.52D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.99D-06 Max=3.96D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.48D-07 Max=7.89D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.03D-07 Max=7.84D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.13D-08 Max=7.54D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.25D-09 Max=1.03D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.50 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 -0.000527497 0.000002657 0.000292242 2 6 -0.000533086 -0.000002462 0.000296335 3 6 -0.000411281 0.000004329 0.000215334 4 6 -0.000274416 -0.000002461 0.000117695 5 6 -0.000288202 0.000000855 0.000126880 6 6 -0.000406849 -0.000004250 0.000212622 7 8 0.000245269 -0.000000086 -0.000094444 8 6 0.000514107 -0.000001758 -0.000296903 9 6 0.000515019 0.000002313 -0.000297318 10 6 0.000313197 0.000002495 -0.000160107 11 8 0.000337405 0.000002010 -0.000158419 12 6 0.000314245 -0.000002416 -0.000160414 13 8 0.000339340 -0.000002089 -0.000158770 14 1 0.000055859 0.000002204 -0.000029591 15 1 0.000056082 -0.000002180 -0.000029636 16 1 -0.000013538 0.000001328 0.000017098 17 1 -0.000020143 0.000000082 -0.000002063 18 1 -0.000017177 0.000000514 0.000015968 19 1 -0.000023055 -0.000001354 0.000001734 20 1 -0.000034363 0.000000283 0.000017763 21 1 -0.000054553 0.000000876 0.000028757 22 1 -0.000053022 -0.000000606 0.000028178 23 1 -0.000033343 -0.000000285 0.000017059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000533086 RMS 0.000196834 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 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: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25891 NET REACTION COORDINATE UP TO THIS POINT = 13.46215 # OF POINTS ALONG THE PATH = 77 # 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 -1.309375 0.722746 1.631370 2 6 0 -1.311287 -0.725597 1.630846 3 6 0 -1.981300 -1.409356 0.690110 4 6 0 -2.755374 -0.759685 -0.393902 5 6 0 -2.757451 0.762091 -0.390424 6 6 0 -1.979009 1.408944 0.692139 7 8 0 2.210546 0.000146 0.231109 8 6 0 0.875960 -0.674382 -1.589751 9 6 0 0.875969 0.674376 -1.589863 10 6 0 1.712421 -1.136274 -0.437017 11 8 0 2.026943 -2.223101 0.010811 12 6 0 1.712351 1.136451 -0.437148 13 8 0 2.026710 2.223356 0.010610 14 1 0 0.381454 -1.380429 -2.257259 15 1 0 0.381522 1.380326 -2.257515 16 1 0 -2.351393 -1.124484 -1.379186 17 1 0 -3.817273 -1.127432 -0.332261 18 1 0 -2.360605 1.132315 -1.376525 19 1 0 -3.819929 1.126795 -0.320532 20 1 0 -1.993128 -2.510630 0.681525 21 1 0 -0.746888 -1.233767 2.427544 22 1 0 -0.742408 1.228852 2.427559 23 1 0 -1.988089 2.510253 0.684461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448344 0.000000 3 C 2.425554 1.342173 0.000000 4 C 2.896591 2.487198 1.482007 0.000000 5 C 2.487191 2.896573 2.546595 1.521781 0.000000 6 C 1.342174 2.425549 2.818302 2.546602 1.482003 7 O 3.856518 3.858662 4.446228 5.062445 5.064371 8 C 4.135611 3.893446 3.728524 3.824124 4.086993 9 C 3.892866 4.137267 4.207636 4.083321 3.827282 10 C 4.106755 3.686126 3.871507 4.483846 4.856513 11 O 4.736587 4.001352 4.146039 5.017563 5.653564 12 C 3.685206 4.109283 4.625462 4.853635 4.485694 13 O 4.001020 4.739590 5.451831 5.650708 5.018398 14 H 4.733253 4.290867 3.777622 3.700961 4.234169 15 H 4.291266 4.734962 4.696141 4.229990 3.704240 16 H 3.682595 3.209552 2.121346 1.125639 2.168340 17 H 3.683553 3.208618 2.120265 1.125463 2.167234 18 H 3.212516 3.687436 3.297718 2.168192 1.125588 19 H 3.205629 3.678657 3.291507 2.167364 1.125502 20 H 3.438669 2.133649 1.101370 2.191659 3.527600 21 H 2.185916 1.100687 2.138523 3.495616 3.995842 22 H 1.100687 2.185920 3.393188 3.995867 3.495610 23 H 2.133651 3.438666 3.919619 3.527618 2.191658 6 7 8 9 10 6 C 0.000000 7 O 4.444056 0.000000 8 C 4.206913 2.356191 0.000000 9 C 3.728004 2.356188 1.348758 0.000000 10 C 4.623828 1.409245 1.497267 2.303728 0.000000 11 O 5.450102 2.241666 2.507009 3.504607 1.216826 12 C 3.869841 1.409239 2.303728 1.497265 2.272726 13 O 4.144096 2.241669 3.504606 2.507002 3.403860 14 H 4.695885 3.382830 1.090232 2.216345 2.268119 15 H 3.778012 3.382820 2.216349 1.090231 3.379169 16 H 3.293526 4.966802 3.265385 3.700830 4.171619 17 H 3.295727 6.158200 4.879854 5.182142 5.530694 18 H 2.121676 4.976114 3.712812 3.275764 4.755913 19 H 2.119929 6.159568 5.187151 4.885421 5.978457 20 H 3.919614 4.917087 4.094163 4.851307 4.107443 21 H 3.393181 3.885008 4.368663 4.734367 3.776694 22 H 2.138527 3.879955 4.730771 4.366494 4.452618 23 H 1.101373 4.912708 4.849404 4.092166 5.314946 11 12 13 14 15 11 O 0.000000 12 C 3.403855 0.000000 13 O 4.446458 1.216828 0.000000 14 H 2.926068 3.379168 4.564796 0.000000 15 H 4.564800 2.268109 2.926044 2.760755 0.000000 16 H 4.723228 4.744816 5.683956 2.881835 3.809771 17 H 5.955926 5.976028 6.745183 4.625899 5.255981 18 H 5.695094 4.179882 4.728958 3.822101 2.890832 19 H 6.746667 5.533517 5.957793 5.262006 4.633397 20 H 4.085769 5.318196 6.246587 3.943659 5.423694 21 H 3.809662 4.457830 5.048378 4.821001 5.482387 22 H 5.042416 3.773715 3.807716 5.478954 4.820382 23 H 6.243311 4.103485 4.081054 5.422717 3.942970 16 17 18 19 20 16 H 0.000000 17 H 1.801351 0.000000 18 H 2.256819 2.884238 0.000000 19 H 2.888876 2.254259 1.801327 0.000000 20 H 2.509239 2.503698 4.200197 4.191918 0.000000 21 H 4.132502 4.129782 4.761656 4.750553 2.496413 22 H 4.755873 4.756415 4.135086 4.127173 4.312384 23 H 4.195467 4.196712 2.507019 2.505914 5.020886 21 22 23 21 H 0.000000 22 H 2.462623 0.000000 23 H 4.312378 2.496417 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): 1.1187668 0.6029031 0.5134439 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 441.5260731905 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=899243. SCF Done: E(RAM1) = -0.927031708864E-01 A.U. after 11 cycles Convg = 0.4560D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.25D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.35D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.99D-03 Max=3.67D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.34D-04 Max=8.32D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.28D-04 Max=1.60D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.37D-05 Max=1.51D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.01D-06 Max=3.57D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.50D-07 Max=7.90D-06 LinEq1: Iter= 8 NonCon= 8 RMS=1.03D-07 Max=8.08D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.13D-08 Max=7.61D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.25D-09 Max=1.03D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.54 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 -0.000489932 0.000002406 0.000265437 2 6 -0.000496344 -0.000002168 0.000270117 3 6 -0.000388634 0.000003869 0.000198999 4 6 -0.000266689 -0.000002327 0.000112555 5 6 -0.000282488 0.000000526 0.000123082 6 6 -0.000383546 -0.000003754 0.000195907 7 8 0.000237254 -0.000000100 -0.000090022 8 6 0.000481215 -0.000001645 -0.000272606 9 6 0.000482238 0.000002241 -0.000273072 10 6 0.000296483 0.000002350 -0.000148350 11 8 0.000321576 0.000001950 -0.000147419 12 6 0.000297678 -0.000002270 -0.000148720 13 8 0.000323832 -0.000002051 -0.000147879 14 1 0.000052121 0.000002115 -0.000026991 15 1 0.000052370 -0.000002093 -0.000027038 16 1 -0.000013783 0.000001408 0.000016006 17 1 -0.000019573 -0.000000080 -0.000001332 18 1 -0.000017947 0.000000706 0.000014726 19 1 -0.000022898 -0.000001385 0.000003015 20 1 -0.000032510 0.000000249 0.000016456 21 1 -0.000050419 0.000000808 0.000026068 22 1 -0.000048664 -0.000000499 0.000025409 23 1 -0.000031341 -0.000000254 0.000015652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000496344 RMS 0.000184638 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 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: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25891 NET REACTION COORDINATE UP TO THIS POINT = 13.72106 # OF POINTS ALONG THE PATH = 78 # 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 -1.321603 0.722747 1.638003 2 6 0 -1.323694 -0.725587 1.637611 3 6 0 -1.991148 -1.409346 0.695072 4 6 0 -2.762235 -0.759690 -0.391066 5 6 0 -2.764753 0.762078 -0.387294 6 6 0 -1.988730 1.408931 0.696993 7 8 0 2.215223 0.000143 0.229566 8 6 0 0.887994 -0.674370 -1.596663 9 6 0 0.888031 0.674379 -1.596787 10 6 0 1.719968 -1.136270 -0.440685 11 8 0 2.033093 -2.223110 0.008067 12 6 0 1.719931 1.136449 -0.440827 13 8 0 2.032907 2.223363 0.007856 14 1 0 0.396337 -1.380443 -2.266243 15 1 0 0.396475 1.380365 -2.266531 16 1 0 -2.355410 -1.124232 -1.375251 17 1 0 -3.824227 -1.127699 -0.332551 18 1 0 -2.366198 1.132634 -1.372548 19 1 0 -3.827490 1.126438 -0.319388 20 1 0 -2.002934 -2.510613 0.686433 21 1 0 -0.761483 -1.233752 2.435840 22 1 0 -0.756510 1.228859 2.435502 23 1 0 -1.997522 2.510234 0.689078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448335 0.000000 3 C 2.425537 1.342163 0.000000 4 C 2.896577 2.487186 1.482000 0.000000 5 C 2.487178 2.896556 2.546578 1.521775 0.000000 6 C 1.342165 2.425532 2.818279 2.546586 1.481994 7 O 3.874918 3.877268 4.460596 5.073225 5.075551 8 C 4.159004 3.918509 3.752559 3.845116 4.107129 9 C 3.917741 4.160885 4.228972 4.103019 3.848818 10 C 4.126505 3.708350 3.890617 4.498268 4.870246 11 O 4.752762 4.020697 4.162776 5.029520 5.664537 12 C 3.707237 4.129253 4.641492 4.866994 4.500600 13 O 4.020195 4.755962 5.464601 5.661372 5.030809 14 H 4.755824 4.315950 3.803986 3.725346 4.255976 15 H 4.316206 4.757766 4.717448 4.251429 3.729232 16 H 3.682361 3.209469 2.121370 1.125618 2.168360 17 H 3.683797 3.208722 2.120262 1.125469 2.167196 18 H 3.212881 3.687934 3.298087 2.168189 1.125560 19 H 3.205279 3.678157 3.291122 2.167346 1.125514 20 H 3.438650 2.133641 1.101363 2.191637 3.527571 21 H 2.185902 1.100674 2.138501 3.495589 3.995812 22 H 1.100674 2.185906 3.393163 3.995841 3.495583 23 H 2.133643 3.438647 3.919589 3.527591 2.191636 6 7 8 9 10 6 C 0.000000 7 O 4.458295 0.000000 8 C 4.228066 2.356187 0.000000 9 C 3.751899 2.356183 1.348749 0.000000 10 C 4.639699 1.409237 1.497270 2.303724 0.000000 11 O 5.462728 2.241670 2.506992 3.504592 1.216818 12 C 3.888836 1.409231 2.303723 1.497268 2.272720 13 O 4.160742 2.241673 3.504591 2.506984 3.403858 14 H 4.716982 3.382813 1.090230 2.216354 2.268100 15 H 3.804272 3.382803 2.216359 1.090229 3.379171 16 H 3.293260 4.972961 3.281930 3.715372 4.181179 17 H 3.295983 6.169518 4.899848 5.201073 5.545256 18 H 2.121750 4.983847 3.728975 3.293978 4.765821 19 H 2.119875 6.171246 5.206739 4.906348 5.992400 20 H 3.919584 4.930058 4.116040 4.869800 4.125435 21 H 3.393155 3.905243 4.392581 4.756464 3.800198 22 H 2.138506 3.899627 4.752371 4.389911 4.472050 23 H 1.101366 4.925335 4.867495 4.113631 5.328516 11 12 13 14 15 11 O 0.000000 12 C 3.403853 0.000000 13 O 4.446472 1.216820 0.000000 14 H 2.926011 3.379170 4.564789 0.000000 15 H 4.564794 2.268088 2.925985 2.760807 0.000000 16 H 4.730756 4.753128 5.690052 2.903726 3.826258 17 H 5.968596 5.989639 6.756590 4.649323 5.276834 18 H 5.702708 4.191011 4.737861 3.840033 2.914264 19 H 6.758190 5.548759 5.971147 5.283504 4.658082 20 H 4.102725 5.332119 6.257716 3.968890 5.442138 21 H 3.831783 4.477776 5.065113 4.844755 5.503341 22 H 5.058697 3.796652 3.829276 5.499447 4.843701 23 H 6.254132 4.121095 4.097648 5.440758 3.967801 16 17 18 19 20 16 H 0.000000 17 H 1.801293 0.000000 18 H 2.256894 2.883843 0.000000 19 H 2.889184 2.254178 1.801266 0.000000 20 H 2.509349 2.503574 4.200549 4.191518 0.000000 21 H 4.132434 4.129847 4.762218 4.749967 2.496397 22 H 4.755560 4.756718 4.135408 4.126842 4.312362 23 H 4.195102 4.197039 2.506792 2.506128 5.020850 21 22 23 21 H 0.000000 22 H 2.462616 0.000000 23 H 4.312354 2.496403 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): 1.1173114 0.5981964 0.5103300 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 441.0188828178 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=899243. SCF Done: E(RAM1) = -0.928167627732E-01 A.U. after 11 cycles Convg = 0.4523D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.26D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.36D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.99D-03 Max=3.70D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.32D-04 Max=8.35D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.28D-04 Max=1.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.39D-05 Max=1.50D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.02D-06 Max=3.86D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.51D-07 Max=7.91D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.03D-07 Max=8.15D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.13D-08 Max=7.65D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.25D-09 Max=1.03D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.58 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 -0.000453804 0.000002122 0.000239933 2 6 -0.000461222 -0.000001838 0.000245327 3 6 -0.000367339 0.000003381 0.000183654 4 6 -0.000259500 -0.000002194 0.000107682 5 6 -0.000277714 0.000000176 0.000119828 6 6 -0.000361465 -0.000003227 0.000180090 7 8 0.000229201 -0.000000123 -0.000085399 8 6 0.000450620 -0.000001537 -0.000250186 9 6 0.000451780 0.000002184 -0.000250716 10 6 0.000280625 0.000002205 -0.000137236 11 8 0.000306186 0.000001908 -0.000136749 12 6 0.000281991 -0.000002118 -0.000137675 13 8 0.000308812 -0.000002030 -0.000137341 14 1 0.000048654 0.000002032 -0.000024606 15 1 0.000048932 -0.000002014 -0.000024654 16 1 -0.000013976 0.000001519 0.000014969 17 1 -0.000019045 -0.000000262 -0.000000681 18 1 -0.000018783 0.000000917 0.000013533 19 1 -0.000022842 -0.000001442 0.000004330 20 1 -0.000030790 0.000000212 0.000015246 21 1 -0.000046455 0.000000738 0.000023549 22 1 -0.000044427 -0.000000386 0.000022782 23 1 -0.000029438 -0.000000222 0.000014319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000461222 RMS 0.000173169 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 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: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25891 NET REACTION COORDINATE UP TO THIS POINT = 13.97996 # OF POINTS ALONG THE PATH = 79 # 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 -1.333678 0.722749 1.644382 2 6 0 -1.335990 -0.725576 1.644154 3 6 0 -2.001082 -1.409337 0.699960 4 6 0 -2.769358 -0.759697 -0.388168 5 6 0 -2.772420 0.762063 -0.384032 6 6 0 -1.998506 1.408919 0.701748 7 8 0 2.220040 0.000140 0.228011 8 6 0 0.900021 -0.674356 -1.603437 9 6 0 0.900094 0.674384 -1.603577 10 6 0 1.727591 -1.136266 -0.444302 11 8 0 2.039339 -2.223118 0.005357 12 6 0 1.727594 1.136448 -0.444457 13 8 0 2.039212 2.223368 0.005131 14 1 0 0.411161 -1.380454 -2.275034 15 1 0 0.411382 1.380405 -2.275360 16 1 0 -2.359786 -1.123911 -1.371310 17 1 0 -3.831402 -1.128039 -0.332668 18 1 0 -2.372520 1.133022 -1.368556 19 1 0 -3.835416 1.126007 -0.317732 20 1 0 -2.012851 -2.510596 0.691289 21 1 0 -0.775831 -1.233735 2.443811 22 1 0 -0.770248 1.228869 2.443036 23 1 0 -2.006976 2.510215 0.693575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448327 0.000000 3 C 2.425521 1.342155 0.000000 4 C 2.896564 2.487175 1.481992 0.000000 5 C 2.487165 2.896539 2.546561 1.521768 0.000000 6 C 1.342157 2.425515 2.818257 2.546571 1.481986 7 O 3.893222 3.895828 4.475180 5.084400 5.087218 8 C 4.182063 3.943250 3.776537 3.866330 4.127600 9 C 3.942247 4.184222 4.250293 4.122946 3.870702 10 C 4.146072 3.730395 3.909848 4.513038 4.884403 11 O 4.768834 4.039942 4.179679 5.041828 5.675910 12 C 3.729046 4.149093 4.657653 4.880687 4.515966 13 O 4.039231 4.772280 5.477528 5.672363 5.043676 14 H 4.778048 4.340672 3.830188 3.749840 4.278020 15 H 4.340751 4.780277 4.738688 4.273012 3.754473 16 H 3.682044 3.209338 2.121390 1.125598 2.168383 17 H 3.684124 3.208875 2.120264 1.125475 2.167156 18 H 3.213302 3.688522 3.298531 2.168184 1.125530 19 H 3.204872 3.677565 3.290660 2.167331 1.125527 20 H 3.438631 2.133633 1.101357 2.191615 3.527543 21 H 2.185889 1.100661 2.138479 3.495563 3.995782 22 H 1.100662 2.185893 3.393139 3.995816 3.495556 23 H 2.133635 3.438628 3.919561 3.527565 2.191615 6 7 8 9 10 6 C 0.000000 7 O 4.472719 0.000000 8 C 4.249161 2.356183 0.000000 9 C 3.775704 2.356179 1.348741 0.000000 10 C 4.655663 1.409230 1.497273 2.303720 0.000000 11 O 5.475476 2.241674 2.506975 3.504578 1.216810 12 C 3.907921 1.409224 2.303720 1.497270 2.272714 13 O 4.177532 2.241677 3.504576 2.506967 3.403857 14 H 4.737966 3.382797 1.090229 2.216364 2.268082 15 H 3.830345 3.382786 2.216369 1.090228 3.379173 16 H 3.292919 4.979570 3.298836 3.730231 4.191199 17 H 3.296313 6.181189 4.920066 5.220248 5.560120 18 H 2.121830 4.992400 3.745839 3.312942 4.776487 19 H 2.119815 6.183361 5.226731 4.927719 6.006742 20 H 3.919555 4.943257 4.137919 4.888329 4.143581 21 H 3.393131 3.925234 4.416062 4.778179 3.823326 22 H 2.138485 3.918920 4.773470 4.412774 4.491079 23 H 1.101359 4.938107 4.885530 4.135002 5.342152 11 12 13 14 15 11 O 0.000000 12 C 3.403850 0.000000 13 O 4.446486 1.216812 0.000000 14 H 2.925958 3.379172 4.564782 0.000000 15 H 4.564788 2.268068 2.925928 2.760859 0.000000 16 H 4.738751 4.761822 5.696494 2.925863 3.842951 17 H 5.981560 6.003569 6.768320 4.672883 5.297882 18 H 5.711025 4.202964 4.747552 3.858516 2.938300 19 H 6.770064 5.564463 5.984956 5.305355 4.683195 20 H 4.119878 5.346193 6.269007 3.994012 5.460568 21 H 3.853585 4.497443 5.081653 4.868056 5.523928 22 H 5.074670 3.819080 3.850387 5.519463 4.866464 23 H 6.265042 4.138765 4.114351 5.458693 3.992431 16 17 18 19 20 16 H 0.000000 17 H 1.801236 0.000000 18 H 2.256970 2.883365 0.000000 19 H 2.889575 2.254099 1.801206 0.000000 20 H 2.509497 2.503414 4.200985 4.191032 0.000000 21 H 4.132326 4.129954 4.762887 4.749270 2.496382 22 H 4.755148 4.757122 4.135782 4.126460 4.312340 23 H 4.194651 4.197451 2.506525 2.506385 5.020815 21 22 23 21 H 0.000000 22 H 2.462610 0.000000 23 H 4.312332 2.496389 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): 1.1159455 0.5935102 0.5071975 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 440.5136068484 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=899243. SCF Done: E(RAM1) = -0.929231977993E-01 A.U. after 11 cycles Convg = 0.4151D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.28D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.38D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=3.72D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.30D-04 Max=8.39D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.27D-04 Max=1.63D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.40D-05 Max=1.61D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.02D-06 Max=4.24D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.53D-07 Max=7.92D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.03D-07 Max=8.17D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.12D-08 Max=7.69D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.25D-09 Max=1.03D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.62 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 -0.000419146 0.000001816 0.000215726 2 6 -0.000427786 -0.000001479 0.000221994 3 6 -0.000347383 0.000002870 0.000169298 4 6 -0.000252698 -0.000002063 0.000103001 5 6 -0.000273834 -0.000000189 0.000117102 6 6 -0.000340547 -0.000002682 0.000165134 7 8 0.000221119 -0.000000125 -0.000080620 8 6 0.000422224 -0.000001434 -0.000229542 9 6 0.000423528 0.000002139 -0.000230145 10 6 0.000265587 0.000002051 -0.000126763 11 8 0.000291266 0.000001883 -0.000126461 12 6 0.000267166 -0.000001983 -0.000127275 13 8 0.000294322 -0.000002018 -0.000127196 14 1 0.000045444 0.000001956 -0.000022420 15 1 0.000045755 -0.000001942 -0.000022471 16 1 -0.000014100 0.000001670 0.000013998 17 1 -0.000018532 -0.000000462 -0.000000130 18 1 -0.000019696 0.000001146 0.000012404 19 1 -0.000022860 -0.000001535 0.000005685 20 1 -0.000029200 0.000000175 0.000014131 21 1 -0.000042675 0.000000667 0.000021200 22 1 -0.000040326 -0.000000270 0.000020295 23 1 -0.000027627 -0.000000191 0.000013055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427786 RMS 0.000162415 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 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: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25890 NET REACTION COORDINATE UP TO THIS POINT = 14.23887 # OF POINTS ALONG THE PATH = 80 # 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 -1.345565 0.722753 1.650480 2 6 0 -1.348153 -0.725563 1.650454 3 6 0 -2.011105 -1.409327 0.704770 4 6 0 -2.776755 -0.759705 -0.385207 5 6 0 -2.780494 0.762046 -0.380618 6 6 0 -2.008331 1.408906 0.706394 7 8 0 2.224994 0.000136 0.226452 8 6 0 0.912047 -0.674342 -1.610075 9 6 0 0.912162 0.674391 -1.610233 10 6 0 1.735290 -1.136263 -0.447862 11 8 0 2.045677 -2.223126 0.002688 12 6 0 1.735342 1.136446 -0.448034 13 8 0 2.045623 2.223372 0.002444 14 1 0 0.425931 -1.380462 -2.283635 15 1 0 0.426253 1.380447 -2.284007 16 1 0 -2.364516 -1.123501 -1.367366 17 1 0 -3.838806 -1.128471 -0.332623 18 1 0 -2.379668 1.133495 -1.364546 19 1 0 -3.843750 1.125482 -0.315484 20 1 0 -2.022894 -2.510580 0.696098 21 1 0 -0.789901 -1.233715 2.451432 22 1 0 -0.783557 1.228881 2.450113 23 1 0 -2.016442 2.510197 0.697938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448318 0.000000 3 C 2.425506 1.342147 0.000000 4 C 2.896551 2.487164 1.481985 0.000000 5 C 2.487152 2.896521 2.546544 1.521762 0.000000 6 C 1.342149 2.425499 2.818236 2.546555 1.481978 7 O 3.911384 3.914308 4.489979 5.095977 5.099407 8 C 4.204748 3.967641 3.800464 3.887782 4.148449 9 C 3.966348 4.207253 4.271605 4.143118 3.892986 10 C 4.165410 3.752230 3.929198 4.528164 4.899020 11 O 4.784761 4.059053 4.196745 5.054494 5.687715 12 C 3.750585 4.168774 4.673948 4.894728 4.531831 13 O 4.058083 4.788515 5.490612 5.683692 5.057037 14 H 4.799893 4.365012 3.856235 3.774463 4.300346 15 H 4.364870 4.802477 4.759868 4.294759 3.780018 16 H 3.681618 3.209142 2.121402 1.125578 2.168409 17 H 3.684560 3.209093 2.120272 1.125480 2.167113 18 H 3.213792 3.689220 3.299068 2.168176 1.125500 19 H 3.204393 3.676858 3.290101 2.167318 1.125541 20 H 3.438614 2.133626 1.101350 2.191595 3.527514 21 H 2.185876 1.100650 2.138459 3.495539 3.995751 22 H 1.100650 2.185881 3.393117 3.995792 3.495530 23 H 2.133628 3.438610 3.919534 3.527540 2.191595 6 7 8 9 10 6 C 0.000000 7 O 4.487317 0.000000 8 C 4.270194 2.356179 0.000000 9 C 3.799414 2.356175 1.348733 0.000000 10 C 4.671711 1.409224 1.497276 2.303717 0.000000 11 O 5.488336 2.241678 2.506960 3.504565 1.216802 12 C 3.927088 1.409217 2.303716 1.497273 2.272709 13 O 4.194454 2.241681 3.504563 2.506951 3.403856 14 H 4.758832 3.382782 1.090228 2.216373 2.268064 15 H 3.856229 3.382770 2.216380 1.090227 3.379176 16 H 3.292482 4.986625 3.316100 3.745400 4.201673 17 H 3.296737 6.193221 4.940518 5.239684 5.575292 18 H 2.121918 5.001869 3.763502 3.332759 4.788004 19 H 2.119747 6.195946 5.247184 4.949601 6.021519 20 H 3.919527 4.956694 4.159818 4.906909 4.161891 21 H 3.393107 3.944935 4.439072 4.799479 3.846035 22 H 2.138466 3.937749 4.794002 4.435012 4.509630 23 H 1.101353 4.951008 4.903494 4.156266 5.355839 11 12 13 14 15 11 O 0.000000 12 C 3.403848 0.000000 13 O 4.446498 1.216804 0.000000 14 H 2.925907 3.379174 4.564776 0.000000 15 H 4.564783 2.268049 2.925874 2.760909 0.000000 16 H 4.747213 4.770888 5.703269 2.948250 3.859842 17 H 5.994818 6.017831 6.780386 4.696587 5.319144 18 H 5.720132 4.215841 4.758120 3.877640 2.963038 19 H 6.782312 5.580677 5.999263 5.327621 4.708823 20 H 4.137236 5.360427 6.280470 4.019045 5.479000 21 H 3.875020 4.516793 5.097960 4.890873 5.544119 22 H 5.090266 3.840918 3.870964 5.538945 4.888610 23 H 6.276028 4.156479 4.131144 5.476512 4.016850 16 17 18 19 20 16 H 0.000000 17 H 1.801180 0.000000 18 H 2.257048 2.882782 0.000000 19 H 2.890071 2.254023 1.801147 0.000000 20 H 2.509697 2.503204 4.201526 4.190437 0.000000 21 H 4.132164 4.130116 4.763688 4.748434 2.496368 22 H 4.754607 4.757654 4.136217 4.126015 4.312320 23 H 4.194090 4.197972 2.506208 2.506694 5.020782 21 22 23 21 H 0.000000 22 H 2.462605 0.000000 23 H 4.312310 2.496376 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): 1.1146706 0.5888456 0.5040479 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 440.0103659201 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=899243. SCF Done: E(RAM1) = -0.930229472240E-01 A.U. after 11 cycles Convg = 0.4364D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.29D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.39D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=3.75D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.28D-04 Max=8.44D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.27D-04 Max=1.64D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.42D-05 Max=1.71D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.03D-06 Max=4.50D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.55D-07 Max=7.93D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.03D-07 Max=8.18D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.12D-08 Max=7.72D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.24D-09 Max=1.03D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.66 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 -0.000385974 0.000001502 0.000192803 2 6 -0.000396114 -0.000001107 0.000200136 3 6 -0.000328737 0.000002355 0.000155927 4 6 -0.000246125 -0.000001935 0.000098419 5 6 -0.000270813 -0.000000556 0.000114911 6 6 -0.000320717 -0.000002131 0.000150986 7 8 0.000213018 -0.000000134 -0.000075742 8 6 0.000395897 -0.000001331 -0.000210567 9 6 0.000397373 0.000002107 -0.000211253 10 6 0.000251357 0.000001917 -0.000116915 11 8 0.000276831 0.000001865 -0.000116587 12 6 0.000253172 -0.000001852 -0.000117511 13 8 0.000280396 -0.000002017 -0.000117494 14 1 0.000042475 0.000001885 -0.000020420 15 1 0.000042822 -0.000001876 -0.000020473 16 1 -0.000014131 0.000001872 0.000013103 17 1 -0.000017998 -0.000000686 0.000000298 18 1 -0.000020708 0.000001389 0.000011372 19 1 -0.000022918 -0.000001686 0.000007089 20 1 -0.000027745 0.000000140 0.000013117 21 1 -0.000039100 0.000000599 0.000019020 22 1 -0.000036366 -0.000000156 0.000017932 23 1 -0.000025897 -0.000000165 0.000011849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397373 RMS 0.000152360 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 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: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25890 NET REACTION COORDINATE UP TO THIS POINT = 14.49777 # OF POINTS ALONG THE PATH = 81 # 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 -1.357226 0.722759 1.656267 2 6 0 -1.360163 -0.725549 1.656496 3 6 0 -2.021221 -1.409319 0.709501 4 6 0 -2.784432 -0.759715 -0.382186 5 6 0 -2.789016 0.762025 -0.377031 6 6 0 -2.018195 1.408894 0.710918 7 8 0 2.230080 0.000131 0.224898 8 6 0 0.924075 -0.674326 -1.616574 9 6 0 0.924241 0.674400 -1.616755 10 6 0 1.743060 -1.136260 -0.451359 11 8 0 2.052100 -2.223134 0.000070 12 6 0 1.743173 1.136446 -0.451552 13 8 0 2.052137 2.223376 -0.000199 14 1 0 0.440654 -1.380467 -2.292049 15 1 0 0.441098 1.380491 -2.292476 16 1 0 -2.369580 -1.122976 -1.363422 17 1 0 -3.846436 -1.129020 -0.332445 18 1 0 -2.387755 1.134076 -1.360518 19 1 0 -3.852541 1.124835 -0.312549 20 1 0 -2.033080 -2.510565 0.700866 21 1 0 -0.803663 -1.233692 2.458682 22 1 0 -0.796365 1.228897 2.456682 23 1 0 -2.025899 2.510179 0.702146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448311 0.000000 3 C 2.425492 1.342139 0.000000 4 C 2.896539 2.487154 1.481978 0.000000 5 C 2.487139 2.896502 2.546526 1.521756 0.000000 6 C 1.342142 2.425483 2.818215 2.546539 1.481970 7 O 3.929348 3.932675 4.504992 5.107960 5.112155 8 C 4.227017 3.991661 3.824345 3.909480 4.169726 9 C 3.990001 4.229956 4.292913 4.163545 3.915721 10 C 4.184473 3.773822 3.948667 4.543650 4.914135 11 O 4.800497 4.077995 4.213968 5.067519 5.699980 12 C 3.771805 4.188267 4.690376 4.909119 4.548239 13 O 4.076701 4.804642 5.503852 5.695362 5.070928 14 H 4.821320 4.388948 3.882134 3.799222 4.323000 15 H 4.388525 4.824347 4.780996 4.316681 3.805925 16 H 3.681049 3.208859 2.121405 1.125560 2.168438 17 H 3.685136 3.209397 2.120290 1.125483 2.167067 18 H 3.214368 3.690057 3.299725 2.168163 1.125468 19 H 3.203825 3.676004 3.289416 2.167311 1.125556 20 H 3.438598 2.133619 1.101344 2.191576 3.527484 21 H 2.185864 1.100638 2.138440 3.495516 3.995720 22 H 1.100639 2.185870 3.393096 3.995769 3.495505 23 H 2.133622 3.438593 3.919507 3.527514 2.191577 6 7 8 9 10 6 C 0.000000 7 O 4.502074 0.000000 8 C 4.291152 2.356176 0.000000 9 C 3.823019 2.356171 1.348726 0.000000 10 C 4.687829 1.409219 1.497279 2.303714 0.000000 11 O 5.501293 2.241681 2.506947 3.504552 1.216794 12 C 3.946322 1.409210 2.303713 1.497276 2.272705 13 O 4.211493 2.241684 3.504550 2.506936 3.403855 14 H 4.779569 3.382768 1.090227 2.216383 2.268047 15 H 3.881920 3.382754 2.216390 1.090226 3.379179 16 H 3.291919 4.994098 3.333698 3.760851 4.212582 17 H 3.297284 6.205616 4.961201 5.259386 5.590766 18 H 2.122015 5.012362 3.782077 3.353547 4.800482 19 H 2.119670 6.209033 5.268162 4.972071 6.036768 20 H 3.919500 4.970380 4.181754 4.925557 4.180380 21 H 3.393085 3.964304 4.461579 4.820337 3.868285 22 H 2.138448 3.956020 4.813896 4.456550 4.527621 23 H 1.101347 4.964017 4.921370 4.177405 5.369557 11 12 13 14 15 11 O 0.000000 12 C 3.403846 0.000000 13 O 4.446510 1.216797 0.000000 14 H 2.925859 3.379176 4.564771 0.000000 15 H 4.564779 2.268030 2.925822 2.760958 0.000000 16 H 4.756124 4.780297 5.710345 2.970869 3.876906 17 H 6.008359 6.032434 6.792799 4.720425 5.340629 18 H 5.730128 4.229751 4.769662 3.897509 2.988591 19 H 6.794955 5.597453 6.014115 5.350372 4.735061 20 H 4.154807 5.374834 6.292113 4.044011 5.497451 21 H 3.896043 4.535790 5.114001 4.913177 5.563891 22 H 5.105410 3.862075 3.890914 5.557827 4.910071 23 H 6.287069 4.174215 4.148002 5.494198 4.041043 16 17 18 19 20 16 H 0.000000 17 H 1.801126 0.000000 18 H 2.257128 2.882064 0.000000 19 H 2.890703 2.253952 1.801089 0.000000 20 H 2.509964 2.502930 4.202203 4.189700 0.000000 21 H 4.131929 4.130353 4.764657 4.747423 2.496355 22 H 4.753895 4.758355 4.136729 4.125492 4.312300 23 H 4.193388 4.198631 2.505829 2.507070 5.020749 21 22 23 21 H 0.000000 22 H 2.462601 0.000000 23 H 4.312290 2.496365 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): 1.1134884 0.5842048 0.5008830 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 439.5093506804 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=899243. SCF Done: E(RAM1) = -0.931164716127E-01 A.U. after 11 cycles Convg = 0.4409D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.29D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.40D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=3.78D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.26D-04 Max=8.48D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.27D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.43D-05 Max=1.77D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.04D-06 Max=4.66D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.57D-07 Max=8.21D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.18D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.12D-08 Max=7.86D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.24D-09 Max=1.04D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.70 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 -0.000354276 0.000001192 0.000171113 2 6 -0.000366279 -0.000000723 0.000179781 3 6 -0.000311378 0.000001851 0.000143535 4 6 -0.000239608 -0.000001805 0.000093839 5 6 -0.000268639 -0.000000912 0.000113256 6 6 -0.000301914 -0.000001602 0.000137596 7 8 0.000204927 -0.000000147 -0.000070828 8 6 0.000371515 -0.000001225 -0.000193149 9 6 0.000373187 0.000002088 -0.000193934 10 6 0.000237892 0.000001792 -0.000107666 11 8 0.000262899 0.000001855 -0.000107161 12 6 0.000239982 -0.000001724 -0.000108366 13 8 0.000267060 -0.000002024 -0.000108262 14 1 0.000039732 0.000001819 -0.000018594 15 1 0.000040121 -0.000001817 -0.000018647 16 1 -0.000014045 0.000002142 0.000012308 17 1 -0.000017404 -0.000000931 0.000000568 18 1 -0.000021852 0.000001640 0.000010481 19 1 -0.000022965 -0.000001918 0.000008560 20 1 -0.000026419 0.000000109 0.000012197 21 1 -0.000035748 0.000000537 0.000017009 22 1 -0.000032554 -0.000000051 0.000015674 23 1 -0.000024235 -0.000000148 0.000010692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000373187 RMS 0.000142986 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 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: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25890 NET REACTION COORDINATE UP TO THIS POINT = 14.75667 # OF POINTS ALONG THE PATH = 82 # 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 -1.368622 0.722767 1.661712 2 6 0 -1.371999 -0.725532 1.662261 3 6 0 -2.031433 -1.409311 0.714152 4 6 0 -2.792386 -0.759728 -0.379115 5 6 0 -2.798031 0.762001 -0.373245 6 6 0 -2.028087 1.408882 0.715308 7 8 0 2.235292 0.000126 0.223360 8 6 0 0.936107 -0.674309 -1.622936 9 6 0 0.936335 0.674411 -1.623143 10 6 0 1.750899 -1.136256 -0.454786 11 8 0 2.058599 -2.223141 -0.002488 12 6 0 1.751087 1.136445 -0.455005 13 8 0 2.058749 2.223378 -0.002789 14 1 0 0.455332 -1.380467 -2.300276 15 1 0 0.455923 1.380539 -2.300770 16 1 0 -2.374931 -1.122303 -1.359482 17 1 0 -3.854280 -1.129721 -0.332184 18 1 0 -2.396909 1.134798 -1.356469 19 1 0 -3.861842 1.124032 -0.308814 20 1 0 -2.043430 -2.510550 0.705604 21 1 0 -0.817097 -1.233663 2.465547 22 1 0 -0.808591 1.228917 2.462687 23 1 0 -2.035324 2.510161 0.706176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448303 0.000000 3 C 2.425478 1.342132 0.000000 4 C 2.896527 2.487144 1.481972 0.000000 5 C 2.487126 2.896482 2.546507 1.521750 0.000000 6 C 1.342136 2.425468 2.818195 2.546523 1.481963 7 O 3.947057 3.950894 4.520213 5.120341 5.125498 8 C 4.248824 4.015283 3.848181 3.931418 4.191479 9 C 4.013158 4.252309 4.314220 4.184223 3.938960 10 C 4.203206 3.795139 3.968250 4.559488 4.929786 11 O 4.815992 4.096734 4.231342 5.080894 5.712739 12 C 3.792651 4.207546 4.706937 4.923858 4.565234 13 O 4.095030 4.820633 5.517248 5.707368 5.085388 14 H 4.842287 4.412457 3.907890 3.824114 4.346031 15 H 4.411676 4.845869 4.802078 4.338779 3.832252 16 H 3.680292 3.208463 2.121396 1.125544 2.168474 17 H 3.685896 3.209813 2.120321 1.125485 2.167016 18 H 3.215052 3.691070 3.300535 2.168144 1.125436 19 H 3.203144 3.674962 3.288569 2.167309 1.125572 20 H 3.438582 2.133612 1.101338 2.191559 3.527453 21 H 2.185852 1.100627 2.138422 3.495494 3.995686 22 H 1.100628 2.185859 3.393076 3.995746 3.495481 23 H 2.133616 3.438576 3.919482 3.527488 2.191560 6 7 8 9 10 6 C 0.000000 7 O 4.516968 0.000000 8 C 4.312019 2.356172 0.000000 9 C 3.846505 2.356167 1.348720 0.000000 10 C 4.703996 1.409214 1.497282 2.303712 0.000000 11 O 5.514329 2.241683 2.506934 3.504541 1.216787 12 C 3.965603 1.409204 2.303710 1.497278 2.272702 13 O 4.228628 2.241687 3.504538 2.506923 3.403854 14 H 4.800164 3.382755 1.090227 2.216392 2.268031 15 H 3.907407 3.382739 2.216401 1.090225 3.379183 16 H 3.291192 5.001939 3.351579 3.776531 4.223878 17 H 3.297988 6.218365 4.982093 5.279343 5.606523 18 H 2.122124 5.024005 3.801693 3.375439 4.814045 19 H 2.119580 6.222653 5.289732 4.995210 6.052526 20 H 3.919474 4.984326 4.203751 4.944294 4.199062 21 H 3.393063 3.983305 4.483558 4.840729 3.890043 22 H 2.138432 3.973630 4.833068 4.477304 4.544962 23 H 1.101341 4.977102 4.939131 4.198389 5.383278 11 12 13 14 15 11 O 0.000000 12 C 3.403844 0.000000 13 O 4.446519 1.216791 0.000000 14 H 2.925815 3.379179 4.564766 0.000000 15 H 4.564776 2.268012 2.925773 2.761006 0.000000 16 H 4.765445 4.789994 5.717668 2.993682 3.894095 17 H 6.022159 6.047374 6.805563 4.744366 5.362330 18 H 5.741130 4.244821 4.782295 3.918240 3.015086 19 H 6.808012 5.614846 6.029562 5.373679 4.762014 20 H 4.172606 5.389429 6.303949 4.068933 5.515942 21 H 3.916618 4.554405 5.129748 4.934946 5.583225 22 H 5.120017 3.882451 3.910136 5.576037 4.930771 23 H 6.298139 4.191938 4.164891 5.511724 4.064983 16 17 18 19 20 16 H 0.000000 17 H 1.801074 0.000000 18 H 2.257210 2.881169 0.000000 19 H 2.891510 2.253887 1.801035 0.000000 20 H 2.510319 2.502573 4.203053 4.188777 0.000000 21 H 4.131596 4.130688 4.765838 4.746185 2.496343 22 H 4.752960 4.759275 4.137337 4.124871 4.312282 23 H 4.192502 4.199468 2.505368 2.507533 5.020717 21 22 23 21 H 0.000000 22 H 2.462596 0.000000 23 H 4.312271 2.496355 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): 1.1124003 0.5795905 0.4977055 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 439.0108354131 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=899243. SCF Done: E(RAM1) = -0.932042193504E-01 A.U. after 11 cycles Convg = 0.4061D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.30D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.41D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=3.82D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.25D-04 Max=8.52D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.26D-04 Max=1.66D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.44D-05 Max=1.81D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.05D-06 Max=4.77D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.59D-07 Max=8.42D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.18D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.12D-08 Max=7.96D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.24D-09 Max=1.04D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.74 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 -0.000324033 0.000000900 0.000150605 2 6 -0.000338352 -0.000000344 0.000160929 3 6 -0.000295300 0.000001381 0.000132135 4 6 -0.000232943 -0.000001669 0.000089126 5 6 -0.000267327 -0.000001238 0.000112168 6 6 -0.000284051 -0.000001115 0.000124880 7 8 0.000196883 -0.000000156 -0.000065926 8 6 0.000348935 -0.000001117 -0.000177173 9 6 0.000350845 0.000002086 -0.000178075 10 6 0.000225142 0.000001670 -0.000099017 11 8 0.000249482 0.000001858 -0.000098192 12 6 0.000227561 -0.000001605 -0.000099832 13 8 0.000254338 -0.000002038 -0.000099524 14 1 0.000037199 0.000001759 -0.000016928 15 1 0.000037633 -0.000001764 -0.000016981 16 1 -0.000013815 0.000002506 0.000011637 17 1 -0.000016695 -0.000001195 0.000000646 18 1 -0.000023178 0.000001887 0.000009799 19 1 -0.000022929 -0.000002269 0.000010114 20 1 -0.000025229 0.000000086 0.000011381 21 1 -0.000032643 0.000000486 0.000015166 22 1 -0.000028896 0.000000037 0.000013493 23 1 -0.000022627 -0.000000144 0.000009571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350845 RMS 0.000134272 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 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: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25890 NET REACTION COORDINATE UP TO THIS POINT = 15.01557 # OF POINTS ALONG THE PATH = 83 # 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 -1.379706 0.722778 1.666781 2 6 0 -1.383645 -0.725513 1.667740 3 6 0 -2.041746 -1.409304 0.718721 4 6 0 -2.800601 -0.759742 -0.376007 5 6 0 -2.807589 0.761971 -0.369231 6 6 0 -2.037988 1.408869 0.719545 7 8 0 2.240620 0.000119 0.221846 8 6 0 0.948142 -0.674288 -1.629156 9 6 0 0.948445 0.674426 -1.629397 10 6 0 1.758798 -1.136253 -0.458137 11 8 0 2.065165 -2.223148 -0.004978 12 6 0 1.759078 1.136446 -0.458389 13 8 0 2.065455 2.223379 -0.005319 14 1 0 0.469963 -1.380461 -2.308316 15 1 0 0.470733 1.380590 -2.308891 16 1 0 -2.380490 -1.121436 -1.355549 17 1 0 -3.862310 -1.130617 -0.331919 18 1 0 -2.407284 1.135700 -1.352395 19 1 0 -3.871711 1.123026 -0.304142 20 1 0 -2.053970 -2.510536 0.710329 21 1 0 -0.830192 -1.233629 2.472019 22 1 0 -0.820147 1.228941 2.468064 23 1 0 -2.044681 2.510142 0.709999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448297 0.000000 3 C 2.425466 1.342126 0.000000 4 C 2.896514 2.487134 1.481966 0.000000 5 C 2.487113 2.896458 2.546486 1.521744 0.000000 6 C 1.342130 2.425454 2.818176 2.546505 1.481956 7 O 3.964446 3.968935 4.535638 5.133101 5.139475 8 C 4.270114 4.038487 3.871977 3.953575 4.213759 9 C 4.035767 4.274294 4.335531 4.205137 3.962761 10 C 4.221550 3.816151 3.987943 4.575656 4.946013 11 O 4.831190 4.115238 4.248858 5.094595 5.726023 12 C 3.813061 4.226585 4.723631 4.938926 4.582862 13 O 4.113011 4.836464 5.530798 5.719697 5.100461 14 H 4.862745 4.435520 3.933506 3.849117 4.369487 15 H 4.434276 4.867030 4.823120 4.361042 3.859062 16 H 3.679289 3.207916 2.121371 1.125530 2.168515 17 H 3.686895 3.210377 2.120369 1.125485 2.166960 18 H 3.215874 3.692312 3.301543 2.168118 1.125402 19 H 3.202316 3.673675 3.287509 2.167316 1.125590 20 H 3.438568 2.133607 1.101332 2.191543 3.527419 21 H 2.185841 1.100616 2.138405 3.495473 3.995649 22 H 1.100618 2.185849 3.393057 3.995723 3.495458 23 H 2.133611 3.438561 3.919457 3.527460 2.191545 6 7 8 9 10 6 C 0.000000 7 O 4.531971 0.000000 8 C 4.332772 2.356170 0.000000 9 C 3.869847 2.356164 1.348714 0.000000 10 C 4.720187 1.409210 1.497285 2.303710 0.000000 11 O 5.527418 2.241685 2.506923 3.504531 1.216780 12 C 3.984903 1.409198 2.303708 1.497280 2.272699 13 O 4.245834 2.241690 3.504527 2.506910 3.403853 14 H 4.820594 3.382743 1.090226 2.216402 2.268016 15 H 3.932671 3.382725 2.216412 1.090224 3.379187 16 H 3.290253 5.010061 3.369657 3.792350 4.235478 17 H 3.298896 6.231450 5.003149 5.299528 5.622528 18 H 2.122248 5.036943 3.822504 3.398591 4.828842 19 H 2.119477 6.236840 5.311966 5.019109 6.068830 20 H 3.919448 4.998550 4.225834 4.963144 4.217958 21 H 3.393041 4.001912 4.504994 4.860641 3.911287 22 H 2.138418 3.990463 4.851427 4.497176 4.561552 23 H 1.101335 4.990222 4.956736 4.219175 5.396962 11 12 13 14 15 11 O 0.000000 12 C 3.403842 0.000000 13 O 4.446528 1.216784 0.000000 14 H 2.925774 3.379182 4.564763 0.000000 15 H 4.564774 2.267994 2.925727 2.761051 0.000000 16 H 4.775108 4.799890 5.725149 3.016611 3.911325 17 H 6.036180 6.062637 6.818677 4.768350 5.384221 18 H 5.753277 4.261199 4.796150 3.939975 3.042669 19 H 6.821501 5.632918 6.045661 5.397620 4.789799 20 H 4.190647 5.404231 6.315993 4.093840 5.534498 21 H 3.936719 4.572621 5.145181 4.956164 5.602110 22 H 5.133993 3.901934 3.928516 5.593494 4.950623 23 H 6.309205 4.209603 4.181763 5.529056 4.088630 16 17 18 19 20 16 H 0.000000 17 H 1.801026 0.000000 18 H 2.257297 2.880046 0.000000 19 H 2.892543 2.253834 1.800984 0.000000 20 H 2.510789 2.502109 4.204129 4.187613 0.000000 21 H 4.131136 4.131152 4.767293 4.744653 2.496333 22 H 4.751732 4.760480 4.138068 4.124123 4.312266 23 H 4.191374 4.200535 2.504804 2.508110 5.020687 21 22 23 21 H 0.000000 22 H 2.462593 0.000000 23 H 4.312252 2.496348 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): 1.1114077 0.5750064 0.4945184 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 438.5151961326 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=899243. SCF Done: E(RAM1) = -0.932866259312E-01 A.U. after 11 cycles Convg = 0.4067D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.31D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.43D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=3.86D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.23D-04 Max=8.56D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.26D-04 Max=1.67D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.45D-05 Max=1.84D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.06D-06 Max=4.83D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.60D-07 Max=8.57D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.17D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.12D-08 Max=8.02D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.25D-09 Max=1.04D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.78 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 -0.000295193 0.000000635 0.000131191 2 6 -0.000312411 0.000000036 0.000143602 3 6 -0.000280495 0.000000960 0.000121728 4 6 -0.000225915 -0.000001504 0.000084121 5 6 -0.000266924 -0.000001507 0.000111669 6 6 -0.000267041 -0.000000701 0.000112734 7 8 0.000188924 -0.000000170 -0.000061100 8 6 0.000328022 -0.000001001 -0.000162536 9 6 0.000330190 0.000002097 -0.000163561 10 6 0.000213085 0.000001565 -0.000090916 11 8 0.000236568 0.000001861 -0.000089710 12 6 0.000215888 -0.000001493 -0.000091879 13 8 0.000242238 -0.000002049 -0.000091310 14 1 0.000034855 0.000001699 -0.000015409 15 1 0.000035342 -0.000001716 -0.000015459 16 1 -0.000013413 0.000003003 0.000011133 17 1 -0.000015794 -0.000001477 0.000000483 18 1 -0.000024761 0.000002103 0.000009436 19 1 -0.000022698 -0.000002794 0.000011781 20 1 -0.000024189 0.000000077 0.000010676 21 1 -0.000029810 0.000000447 0.000013494 22 1 -0.000025403 0.000000092 0.000011357 23 1 -0.000021064 -0.000000163 0.000008477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330190 RMS 0.000126196 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 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: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25889 NET REACTION COORDINATE UP TO THIS POINT = 15.27446 # OF POINTS ALONG THE PATH = 84 # 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 -1.390428 0.722792 1.671439 2 6 0 -1.395089 -0.725491 1.672922 3 6 0 -2.052165 -1.409298 0.723214 4 6 0 -2.809048 -0.759760 -0.372887 5 6 0 -2.817743 0.761934 -0.364953 6 6 0 -2.047874 1.408856 0.723609 7 8 0 2.246055 0.000112 0.220366 8 6 0 0.960173 -0.674264 -1.635233 9 6 0 0.960568 0.674444 -1.635514 10 6 0 1.766749 -1.136250 -0.461404 11 8 0 2.071784 -2.223155 -0.007391 12 6 0 1.767142 1.136447 -0.461696 13 8 0 2.072249 2.223379 -0.007784 14 1 0 0.484542 -1.380449 -2.316167 15 1 0 0.485527 1.380646 -2.316839 16 1 0 -2.386130 -1.120314 -1.351630 17 1 0 -3.870477 -1.131765 -0.331768 18 1 0 -2.419062 1.136836 -1.348291 19 1 0 -3.882213 1.121754 -0.298369 20 1 0 -2.064736 -2.510521 0.715062 21 1 0 -0.842951 -1.233586 2.478102 22 1 0 -0.830934 1.228969 2.472746 23 1 0 -2.053922 2.510123 0.713577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448291 0.000000 3 C 2.425455 1.342120 0.000000 4 C 2.896500 2.487124 1.481961 0.000000 5 C 2.487097 2.896430 2.546461 1.521739 0.000000 6 C 1.342125 2.425440 2.818157 2.546485 1.481950 7 O 3.981443 3.986771 4.551262 5.146204 5.154126 8 C 4.290824 4.061252 3.895732 3.975909 4.236617 9 C 4.057765 4.295892 4.356850 4.226248 3.987181 10 C 4.239437 3.836834 4.007740 4.592112 4.962859 11 O 4.846028 4.133480 4.266510 5.108584 5.739868 12 C 3.832965 4.245363 4.740457 4.954291 4.601172 13 O 4.130579 4.852117 5.544501 5.732319 5.116192 14 H 4.882636 4.458118 3.958984 3.874187 4.393418 15 H 4.456270 4.887813 4.844129 4.383435 3.886419 16 H 3.677962 3.207173 2.121325 1.125520 2.168566 17 H 3.688206 3.211134 2.120440 1.125482 2.166897 18 H 3.216876 3.693848 3.302809 2.168081 1.125367 19 H 3.201298 3.672068 3.286172 2.167332 1.125612 20 H 3.438555 2.133602 1.101326 2.191529 3.527381 21 H 2.185830 1.100606 2.138389 3.495453 3.995606 22 H 1.100609 2.185841 3.393039 3.995698 3.495435 23 H 2.133607 3.438546 3.919433 3.527428 2.191533 6 7 8 9 10 6 C 0.000000 7 O 4.547047 0.000000 8 C 4.353375 2.356167 0.000000 9 C 3.893013 2.356161 1.348709 0.000000 10 C 4.736367 1.409206 1.497287 2.303709 0.000000 11 O 5.540528 2.241687 2.506913 3.504522 1.216774 12 C 4.004185 1.409193 2.303706 1.497283 2.272697 13 O 4.263073 2.241691 3.504517 2.506899 3.403852 14 H 4.840826 3.382732 1.090226 2.216410 2.268002 15 H 3.957681 3.382712 2.216423 1.090224 3.379191 16 H 3.289033 5.018333 3.387792 3.808167 4.247253 17 H 3.300069 6.244834 5.024292 5.319882 5.638718 18 H 2.122392 5.051351 3.844692 3.423187 4.845050 19 H 2.119356 6.251627 5.334941 5.043865 6.085716 20 H 3.919423 5.013075 4.248035 4.982136 4.237095 21 H 3.393020 4.020117 4.525884 4.880072 3.932011 22 H 2.138406 4.006390 4.868865 4.516058 4.577276 23 H 1.101329 5.003320 4.974133 4.239705 5.410559 11 12 13 14 15 11 O 0.000000 12 C 3.403840 0.000000 13 O 4.446535 1.216779 0.000000 14 H 2.925737 3.379184 4.564759 0.000000 15 H 4.564772 2.267978 2.925683 2.761095 0.000000 16 H 4.785001 4.809846 5.732657 3.039533 3.928466 17 H 6.050357 6.078191 6.832126 4.792272 5.406245 18 H 5.766738 4.279060 4.811384 3.962882 3.071509 19 H 6.835435 5.651735 6.062478 5.422277 4.818548 20 H 4.208957 5.419264 6.328268 4.118766 5.553148 21 H 3.956337 4.590431 5.160294 4.976829 5.620545 22 H 5.147233 3.920397 3.945929 5.610100 4.969527 23 H 6.320219 4.227148 4.198556 5.546143 4.111926 16 17 18 19 20 16 H 0.000000 17 H 1.800981 0.000000 18 H 2.257393 2.878624 0.000000 19 H 2.893872 2.253797 1.800937 0.000000 20 H 2.511411 2.501504 4.205496 4.186130 0.000000 21 H 4.130506 4.131786 4.769101 4.742735 2.496324 22 H 4.750117 4.762056 4.138957 4.123211 4.312250 23 H 4.189930 4.201900 2.504105 2.508835 5.020656 21 22 23 21 H 0.000000 22 H 2.462590 0.000000 23 H 4.312234 2.496344 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): 1.1105120 0.5704571 0.4913261 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 438.0229362246 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=899243. SCF Done: E(RAM1) = -0.933641145012E-01 A.U. after 11 cycles Convg = 0.4119D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.31D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.44D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=3.89D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.21D-04 Max=8.60D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.25D-04 Max=1.67D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.46D-05 Max=1.86D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.07D-06 Max=4.88D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.62D-07 Max=8.67D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.17D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.12D-08 Max=8.06D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.25D-09 Max=1.04D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.83 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 -0.000267693 0.000000412 0.000112781 2 6 -0.000288558 0.000000406 0.000127826 3 6 -0.000266988 0.000000610 0.000112337 4 6 -0.000218283 -0.000001277 0.000078611 5 6 -0.000267534 -0.000001680 0.000111807 6 6 -0.000250806 -0.000000391 0.000101019 7 8 0.000181096 -0.000000173 -0.000056393 8 6 0.000308604 -0.000000881 -0.000149103 9 6 0.000311098 0.000002120 -0.000150296 10 6 0.000201667 0.000001458 -0.000083377 11 8 0.000224160 0.000001876 -0.000081707 12 6 0.000204920 -0.000001382 -0.000084493 13 8 0.000230787 -0.000002067 -0.000083623 14 1 0.000032685 0.000001643 -0.000014027 15 1 0.000033226 -0.000001671 -0.000014071 16 1 -0.000012812 0.000003685 0.000010871 17 1 -0.000014592 -0.000001752 0.000000016 18 1 -0.000026710 0.000002242 0.000009558 19 1 -0.000022097 -0.000003575 0.000013590 20 1 -0.000023296 0.000000093 0.000010084 21 1 -0.000027273 0.000000428 0.000011993 22 1 -0.000022081 0.000000095 0.000009213 23 1 -0.000019519 -0.000000217 0.000007383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311098 RMS 0.000118736 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 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: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25889 NET REACTION COORDINATE UP TO THIS POINT = 15.53335 # OF POINTS ALONG THE PATH = 85 # 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 -1.400731 0.722809 1.675647 2 6 0 -1.406325 -0.725464 1.677805 3 6 0 -2.062699 -1.409292 0.727635 4 6 0 -2.817673 -0.759778 -0.369791 5 6 0 -2.828552 0.761887 -0.360371 6 6 0 -2.057710 1.408842 0.727477 7 8 0 2.251585 0.000103 0.218929 8 6 0 0.972191 -0.674236 -1.641160 9 6 0 0.972697 0.674467 -1.641490 10 6 0 1.774739 -1.136246 -0.464580 11 8 0 2.078442 -2.223162 -0.009716 12 6 0 1.775270 1.136449 -0.464922 13 8 0 2.079124 2.223378 -0.010175 14 1 0 0.499055 -1.380429 -2.323822 15 1 0 0.500301 1.380707 -2.324611 16 1 0 -2.391669 -1.118858 -1.347730 17 1 0 -3.878705 -1.133237 -0.331902 18 1 0 -2.432466 1.138276 -1.344148 19 1 0 -3.893420 1.120133 -0.291286 20 1 0 -2.075774 -2.510507 0.719837 21 1 0 -0.855396 -1.233534 2.483817 22 1 0 -0.840838 1.229001 2.476653 23 1 0 -2.062980 2.510102 0.716858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448286 0.000000 3 C 2.425446 1.342115 0.000000 4 C 2.896482 2.487113 1.481957 0.000000 5 C 2.487080 2.896394 2.546429 1.521733 0.000000 6 C 1.342121 2.425426 2.818139 2.546460 1.481945 7 O 3.997967 4.004382 4.567080 5.159591 5.169496 8 C 4.310881 4.083564 3.919445 3.998345 4.260107 9 C 4.079080 4.317091 4.378178 4.247492 4.012281 10 C 4.256790 3.857165 4.027637 4.608791 4.980366 11 O 4.860436 4.151438 4.284288 5.122801 5.754308 12 C 3.852287 4.263866 4.757415 4.969895 4.620217 13 O 4.147661 4.867577 5.558359 5.745186 5.132628 14 H 4.901892 4.480231 3.984320 3.899247 4.417875 15 H 4.477590 4.908210 4.865108 4.405900 3.914389 16 H 3.676208 3.206170 2.121252 1.125514 2.168628 17 H 3.689921 3.212143 2.120543 1.125476 2.166824 18 H 3.218112 3.695766 3.304408 2.168032 1.125331 19 H 3.200030 3.670039 3.284468 2.167363 1.125636 20 H 3.438544 2.133598 1.101320 2.191519 3.527333 21 H 2.185820 1.100597 2.138375 3.495433 3.995554 22 H 1.100601 2.185834 3.393023 3.995668 3.495412 23 H 2.133604 3.438533 3.919409 3.527391 2.191524 6 7 8 9 10 6 C 0.000000 7 O 4.562148 0.000000 8 C 4.373780 2.356165 0.000000 9 C 3.915952 2.356158 1.348704 0.000000 10 C 4.752488 1.409204 1.497290 2.303708 0.000000 11 O 5.553618 2.241688 2.506905 3.504514 1.216768 12 C 4.023401 1.409188 2.303704 1.497285 2.272695 13 O 4.280303 2.241692 3.504508 2.506889 3.403852 14 H 4.860813 3.382722 1.090226 2.216419 2.267989 15 H 3.982393 3.382700 2.216434 1.090224 3.379196 16 H 3.287443 5.026559 3.405780 3.823777 4.259015 17 H 3.301587 6.258460 5.045397 5.340311 5.655001 18 H 2.122563 5.067442 3.868475 3.449444 4.862886 19 H 2.119212 6.267046 5.358739 5.069592 6.103220 20 H 3.919398 5.027932 4.270396 5.001310 4.256510 21 H 3.392999 4.037933 4.546242 4.899036 3.952230 22 H 2.138396 4.021267 4.885260 4.533820 4.592003 23 H 1.101324 5.016323 4.991244 4.259894 5.423997 11 12 13 14 15 11 O 0.000000 12 C 3.403838 0.000000 13 O 4.446540 1.216773 0.000000 14 H 2.925705 3.379187 4.564756 0.000000 15 H 4.564772 2.267962 2.925643 2.761137 0.000000 16 H 4.794962 4.819662 5.739998 3.062264 3.945328 17 H 6.064598 6.093981 6.845882 4.815977 5.428306 18 H 5.781718 4.298614 4.828185 3.987160 3.101807 19 H 6.849821 5.671372 6.080086 5.447738 4.848412 20 H 4.227567 5.434563 6.340801 4.143752 5.571927 21 H 3.975485 4.607851 5.175099 4.996950 5.638542 22 H 5.159618 3.937697 3.962231 5.625744 4.987365 23 H 6.331120 4.244490 4.215188 5.562912 4.134789 16 17 18 19 20 16 H 0.000000 17 H 1.800942 0.000000 18 H 2.257505 2.876808 0.000000 19 H 2.895585 2.253785 1.800898 0.000000 20 H 2.512232 2.500717 4.207241 4.184227 0.000000 21 H 4.129653 4.132642 4.771367 4.740310 2.496318 22 H 4.747992 4.764115 4.140052 4.122086 4.312237 23 H 4.188068 4.203651 2.503232 2.509756 5.020626 21 22 23 21 H 0.000000 22 H 2.462589 0.000000 23 H 4.312217 2.496344 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): 1.1097146 0.5659488 0.4881336 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 437.5347301540 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=899243. SCF Done: E(RAM1) = -0.934370986426E-01 A.U. after 11 cycles Convg = 0.3690D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.31D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.45D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=3.93D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.20D-04 Max=8.65D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.25D-04 Max=1.68D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.47D-05 Max=1.87D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.08D-06 Max=4.91D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.64D-07 Max=8.76D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.17D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.12D-08 Max=8.08D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.25D-09 Max=1.04D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.87 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 -0.000241421 0.000000225 0.000095253 2 6 -0.000266906 0.000000794 0.000113650 3 6 -0.000254824 0.000000348 0.000103968 4 6 -0.000209775 -0.000000930 0.000072306 5 6 -0.000269339 -0.000001712 0.000112618 6 6 -0.000235264 -0.000000226 0.000089541 7 8 0.000173448 -0.000000177 -0.000051855 8 6 0.000290554 -0.000000746 -0.000136790 9 6 0.000293389 0.000002156 -0.000138147 10 6 0.000190851 0.000001365 -0.000076346 11 8 0.000212247 0.000001890 -0.000074195 12 6 0.000194631 -0.000001277 -0.000077658 13 8 0.000219995 -0.000002079 -0.000076487 14 1 0.000030667 0.000001584 -0.000012769 15 1 0.000031265 -0.000001629 -0.000012803 16 1 -0.000012000 0.000004642 0.000010970 17 1 -0.000012919 -0.000001984 -0.000000831 18 1 -0.000029188 0.000002226 0.000010436 19 1 -0.000020854 -0.000004740 0.000015577 20 1 -0.000022574 0.000000149 0.000009623 21 1 -0.000025070 0.000000432 0.000010677 22 1 -0.000018937 0.000000017 0.000006996 23 1 -0.000017978 -0.000000328 0.000006266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293389 RMS 0.000111876 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 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: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25889 NET REACTION COORDINATE UP TO THIS POINT = 15.79224 # OF POINTS ALONG THE PATH = 86 # 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 -1.410549 0.722830 1.679361 2 6 0 -1.417356 -0.725433 1.682397 3 6 0 -2.073358 -1.409288 0.731995 4 6 0 -2.826397 -0.759798 -0.366770 5 6 0 -2.840080 0.761826 -0.355431 6 6 0 -2.067453 1.408827 0.731116 7 8 0 2.257195 0.000092 0.217543 8 6 0 0.984175 -0.674203 -1.646928 9 6 0 0.984817 0.674496 -1.647317 10 6 0 1.782749 -1.136242 -0.467655 11 8 0 2.085120 -2.223169 -0.011946 12 6 0 1.783451 1.136452 -0.468060 13 8 0 2.086069 2.223375 -0.012489 14 1 0 0.513477 -1.380399 -2.331270 15 1 0 0.515039 1.380776 -2.332201 16 1 0 -2.396842 -1.116959 -1.343858 17 1 0 -3.886882 -1.135130 -0.332560 18 1 0 -2.447766 1.140108 -1.339949 19 1 0 -3.905411 1.118053 -0.282637 20 1 0 -2.087143 -2.510491 0.724699 21 1 0 -0.867578 -1.233469 2.489202 22 1 0 -0.849726 1.229038 2.479695 23 1 0 -2.071767 2.510079 0.719777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448282 0.000000 3 C 2.425438 1.342111 0.000000 4 C 2.896457 2.487099 1.481955 0.000000 5 C 2.487058 2.896346 2.546388 1.521727 0.000000 6 C 1.342119 2.425413 2.818122 2.546426 1.481941 7 O 4.013927 4.021755 4.583089 5.173177 5.185629 8 C 4.330196 4.105409 3.943112 4.020770 4.284282 9 C 4.099622 4.337884 4.399513 4.268765 4.038123 10 C 4.273521 3.877133 4.047626 4.625594 4.998580 11 O 4.874334 4.169095 4.302185 5.137155 5.769383 12 C 3.870934 4.282084 4.774505 4.985652 4.640051 13 O 4.164172 4.882837 5.572372 5.758225 5.149823 14 H 4.920428 4.501846 4.009506 3.924177 4.442906 15 H 4.498156 4.928210 4.886057 4.428337 3.943037 16 H 3.673888 3.204825 2.121147 1.125515 2.168705 17 H 3.692163 3.213481 2.120686 1.125466 2.166739 18 H 3.219654 3.698183 3.306441 2.167967 1.125293 19 H 3.198432 3.667453 3.282277 2.167411 1.125667 20 H 3.438536 2.133596 1.101313 2.191513 3.527273 21 H 2.185811 1.100587 2.138363 3.495413 3.995485 22 H 1.100593 2.185828 3.393008 3.995630 3.495388 23 H 2.133604 3.438520 3.919386 3.527342 2.191522 6 7 8 9 10 6 C 0.000000 7 O 4.577212 0.000000 8 C 4.393921 2.356163 0.000000 9 C 3.938596 2.356155 1.348699 0.000000 10 C 4.768489 1.409202 1.497292 2.303708 0.000000 11 O 5.566633 2.241688 2.506898 3.504507 1.216762 12 C 4.042483 1.409183 2.303702 1.497287 2.272694 13 O 4.297462 2.241693 3.504500 2.506880 3.403852 14 H 4.880491 3.382714 1.090226 2.216426 2.267978 15 H 4.006739 3.382689 2.216444 1.090224 3.379201 16 H 3.285364 5.034465 3.423326 3.838882 4.270490 17 H 3.303551 6.272243 5.066282 5.360670 5.671241 18 H 2.122772 5.085477 3.894121 3.477628 4.882614 19 H 2.119041 6.283130 5.383449 5.096413 6.121375 20 H 3.919373 5.043164 4.292966 5.020711 4.276252 21 H 3.392978 4.055406 4.566108 4.917570 3.971989 22 H 2.138390 4.034922 4.900462 4.550307 4.605578 23 H 1.101318 5.029133 5.007966 4.279627 5.437182 11 12 13 14 15 11 O 0.000000 12 C 3.403835 0.000000 13 O 4.446544 1.216768 0.000000 14 H 2.925676 3.379190 4.564754 0.000000 15 H 4.564773 2.267947 2.925606 2.761176 0.000000 16 H 4.804755 4.829051 5.746901 3.084533 3.961635 17 H 6.078769 6.109920 6.859894 4.839232 5.450253 18 H 5.798472 4.320116 4.846780 4.013058 3.133799 19 H 6.864655 5.691912 6.098569 5.474096 4.879561 20 H 4.246525 5.450171 6.353631 4.168846 5.590880 21 H 3.994206 4.624920 5.189630 5.016558 5.656133 22 H 5.171008 3.953663 3.977257 5.640290 5.003993 23 H 6.341826 4.261515 4.231549 5.579265 4.157097 16 17 18 19 20 16 H 0.000000 17 H 1.800909 0.000000 18 H 2.257645 2.874473 0.000000 19 H 2.897801 2.253812 1.800868 0.000000 20 H 2.513319 2.499695 4.209477 4.181764 0.000000 21 H 4.128508 4.133789 4.774229 4.737211 2.496317 22 H 4.745191 4.766801 4.141416 4.120680 4.312226 23 H 4.185651 4.205901 2.502133 2.510940 5.020596 21 22 23 21 H 0.000000 22 H 2.462591 0.000000 23 H 4.312202 2.496349 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): 1.1090171 0.5614895 0.4849478 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 437.0514957891 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=899243. SCF Done: E(RAM1) = -0.935059889625E-01 A.U. after 11 cycles Convg = 0.3845D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.32D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.47D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=3.96D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.19D-04 Max=8.69D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.25D-04 Max=1.68D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.48D-05 Max=1.88D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.08D-06 Max=4.93D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.65D-07 Max=8.82D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.16D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.11D-08 Max=8.10D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.25D-09 Max=1.04D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.91 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 -0.000216250 0.000000069 0.000078472 2 6 -0.000247585 0.000001217 0.000101132 3 6 -0.000244109 0.000000190 0.000096641 4 6 -0.000200112 -0.000000373 0.000064804 5 6 -0.000272629 -0.000001534 0.000114124 6 6 -0.000220355 -0.000000245 0.000078020 7 8 0.000166035 -0.000000178 -0.000047531 8 6 0.000273675 -0.000000596 -0.000125460 9 6 0.000276944 0.000002202 -0.000127035 10 6 0.000180602 0.000001274 -0.000069809 11 8 0.000200826 0.000001906 -0.000067172 12 6 0.000184983 -0.000001173 -0.000071346 13 8 0.000209881 -0.000002081 -0.000069908 14 1 0.000028779 0.000001521 -0.000011626 15 1 0.000029442 -0.000001586 -0.000011650 16 1 -0.000010994 0.000006018 0.000011651 17 1 -0.000010484 -0.000002091 -0.000002158 18 1 -0.000032436 0.000001905 0.000012494 19 1 -0.000018524 -0.000006480 0.000017779 20 1 -0.000022042 0.000000277 0.000009307 21 1 -0.000023237 0.000000473 0.000009556 22 1 -0.000015994 -0.000000187 0.000004622 23 1 -0.000016415 -0.000000528 0.000005092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276944 RMS 0.000105610 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 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: 62 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25888 NET REACTION COORDINATE UP TO THIS POINT = 16.05112 # OF POINTS ALONG THE PATH = 87 # 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 -1.419805 0.722855 1.682531 2 6 0 -1.428195 -0.725395 1.686711 3 6 0 -2.084154 -1.409286 0.736309 4 6 0 -2.835103 -0.759815 -0.363896 5 6 0 -2.852400 0.761745 -0.350070 6 6 0 -2.077040 1.408811 0.734488 7 8 0 2.262868 0.000081 0.216213 8 6 0 0.996095 -0.674164 -1.652523 9 6 0 0.996901 0.674531 -1.652985 10 6 0 1.790755 -1.136237 -0.470620 11 8 0 2.091793 -2.223175 -0.014072 12 6 0 1.791666 1.136456 -0.471102 13 8 0 2.093071 2.223371 -0.014720 14 1 0 0.527769 -1.380359 -2.338493 15 1 0 0.529711 1.380852 -2.339594 16 1 0 -2.401287 -1.114475 -1.340023 17 1 0 -3.894846 -1.137563 -0.334073 18 1 0 -2.465298 1.142448 -1.335673 19 1 0 -3.918272 1.115365 -0.272097 20 1 0 -2.098921 -2.510473 0.729706 21 1 0 -0.879580 -1.233387 2.494324 22 1 0 -0.857441 1.229078 2.481765 23 1 0 -2.080162 2.510051 0.722250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448280 0.000000 3 C 2.425432 1.342108 0.000000 4 C 2.896419 2.487080 1.481954 0.000000 5 C 2.487028 2.896278 2.546331 1.521722 0.000000 6 C 1.342117 2.425400 2.818106 2.546379 1.481939 7 O 4.029215 4.038889 4.599284 5.186836 5.202574 8 C 4.348658 4.126778 3.966719 4.043015 4.309192 9 C 4.119281 4.358263 4.420851 4.289913 4.064765 10 C 4.289521 3.896731 4.067697 4.642375 5.017546 11 O 4.887625 4.186446 4.320188 5.151515 5.785127 12 C 3.888798 4.300018 4.791724 5.001432 4.660730 13 O 4.180014 4.897898 5.586542 5.771328 5.167833 14 H 4.938136 4.522946 4.034524 3.948799 4.468554 15 H 4.517861 4.947809 4.906969 4.450597 3.972427 16 H 3.670820 3.203031 2.121000 1.125523 2.168804 17 H 3.695088 3.215248 2.120886 1.125450 2.166638 18 H 3.221594 3.701247 3.309037 2.167882 1.125253 19 H 3.196400 3.664125 3.279441 2.167483 1.125704 20 H 3.438530 2.133598 1.101307 2.191514 3.527189 21 H 2.185803 1.100578 2.138353 3.495391 3.995391 22 H 1.100586 2.185826 3.392993 3.995576 3.495362 23 H 2.133607 3.438510 3.919363 3.527275 2.191528 6 7 8 9 10 6 C 0.000000 7 O 4.592159 0.000000 8 C 4.413702 2.356161 0.000000 9 C 3.960847 2.356153 1.348695 0.000000 10 C 4.784286 1.409201 1.497294 2.303708 0.000000 11 O 5.579501 2.241687 2.506893 3.504501 1.216756 12 C 4.061343 1.409178 2.303700 1.497289 2.272693 13 O 4.314470 2.241692 3.504492 2.506872 3.403852 14 H 4.899766 3.382706 1.090227 2.216433 2.267968 15 H 4.030622 3.382679 2.216455 1.090224 3.379206 16 H 3.282636 5.041670 3.440019 3.853072 4.281302 17 H 3.306094 6.286055 5.086684 5.380744 5.687241 18 H 2.123030 5.105771 3.921953 3.508056 4.904560 19 H 2.118835 6.299904 5.409159 5.124462 6.140205 20 H 3.919348 5.058830 4.315806 5.040396 4.296382 21 H 3.392955 4.072617 4.585545 4.935738 3.991368 22 H 2.138388 4.047157 4.914292 4.565333 4.617817 23 H 1.101312 5.041619 5.024154 4.298743 5.449986 11 12 13 14 15 11 O 0.000000 12 C 3.403832 0.000000 13 O 4.446546 1.216764 0.000000 14 H 2.925653 3.379192 4.564752 0.000000 15 H 4.564775 2.267933 2.925572 2.761212 0.000000 16 H 4.814056 4.837619 5.752990 3.105962 3.977002 17 H 6.092685 6.125876 6.874083 4.861705 5.471858 18 H 5.817313 4.343876 4.867447 4.040873 3.167771 19 H 6.879921 5.713444 6.118020 5.501446 4.912187 20 H 4.265892 5.466142 6.366809 4.194104 5.610056 21 H 4.012578 4.641709 5.203954 5.035707 5.673369 22 H 5.181238 3.968094 3.990811 5.653569 5.019236 23 H 6.352228 4.278072 4.247492 5.595063 4.178686 16 17 18 19 20 16 H 0.000000 17 H 1.800885 0.000000 18 H 2.257835 2.871456 0.000000 19 H 2.900671 2.253902 1.800850 0.000000 20 H 2.514759 2.498370 4.212346 4.178559 0.000000 21 H 4.126978 4.135316 4.777862 4.733220 2.496321 22 H 4.741493 4.770300 4.143131 4.118905 4.312219 23 H 4.182496 4.208798 2.500742 2.512474 5.020565 21 22 23 21 H 0.000000 22 H 2.462597 0.000000 23 H 4.312189 2.496363 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): 1.1084212 0.5570903 0.4817779 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 436.5745189545 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=899243. SCF Done: E(RAM1) = -0.935712057633E-01 A.U. after 11 cycles Convg = 0.4014D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.32D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.48D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=4.00D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.18D-04 Max=8.73D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.24D-04 Max=1.69D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.49D-05 Max=1.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.09D-06 Max=4.95D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.67D-07 Max=8.88D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.16D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.11D-08 Max=8.11D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.26D-09 Max=1.03D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.95 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 -0.000191995 -0.000000095 0.000062278 2 6 -0.000230785 0.000001743 0.000090398 3 6 -0.000234995 0.000000142 0.000090314 4 6 -0.000189034 0.000000537 0.000055543 5 6 -0.000277852 -0.000001070 0.000116309 6 6 -0.000206078 -0.000000498 0.000066066 7 8 0.000158919 -0.000000169 -0.000043447 8 6 0.000257849 -0.000000427 -0.000115037 9 6 0.000261570 0.000002252 -0.000116839 10 6 0.000170876 0.000001190 -0.000063735 11 8 0.000189886 0.000001913 -0.000060640 12 6 0.000175965 -0.000001073 -0.000065540 13 8 0.000200465 -0.000002065 -0.000063902 14 1 0.000027003 0.000001451 -0.000010591 15 1 0.000027728 -0.000001538 -0.000010597 16 1 -0.000009879 0.000008038 0.000013312 17 1 -0.000006808 -0.000001905 -0.000004092 18 1 -0.000036794 0.000001034 0.000016416 19 1 -0.000014401 -0.000009098 0.000020207 20 1 -0.000021734 0.000000527 0.000009152 21 1 -0.000021821 0.000000570 0.000008644 22 1 -0.000013276 -0.000000584 0.000001966 23 1 -0.000014808 -0.000000874 0.000003815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277852 RMS 0.000099956 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 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: 63 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25886 NET REACTION COORDINATE UP TO THIS POINT = 16.30998 # OF POINTS ALONG THE PATH = 88 # 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 -1.428407 0.722884 1.685102 2 6 0 -1.438864 -0.725349 1.690776 3 6 0 -2.095099 -1.409284 0.740599 4 6 0 -2.843624 -0.759824 -0.361268 5 6 0 -2.865585 0.761637 -0.344214 6 6 0 -2.086388 1.408792 0.737541 7 8 0 2.268580 0.000067 0.214947 8 6 0 1.007903 -0.674118 -1.657926 9 6 0 1.008906 0.674573 -1.658476 10 6 0 1.798723 -1.136231 -0.473463 11 8 0 2.098430 -2.223180 -0.016083 12 6 0 1.799887 1.136462 -0.474040 13 8 0 2.100112 2.223366 -0.016864 14 1 0 0.541868 -1.380305 -2.345463 15 1 0 0.544266 1.380938 -2.346769 16 1 0 -2.404517 -1.111217 -1.336231 17 1 0 -3.902370 -1.140681 -0.336874 18 1 0 -2.485461 1.145437 -1.331283 19 1 0 -3.932090 1.111879 -0.259274 20 1 0 -2.111206 -2.510451 0.734936 21 1 0 -0.891522 -1.233282 2.499277 22 1 0 -0.863798 1.229118 2.482736 23 1 0 -2.088007 2.510015 0.724164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448282 0.000000 3 C 2.425429 1.342106 0.000000 4 C 2.896358 2.487051 1.481957 0.000000 5 C 2.486987 2.896177 2.546246 1.521715 0.000000 6 C 1.342118 2.425387 2.818091 2.546307 1.481941 7 O 4.043703 4.055791 4.615655 5.200393 5.220373 8 C 4.366126 4.147662 3.990240 4.064841 4.334875 9 C 4.137915 4.378225 4.442169 4.310712 4.092254 10 C 4.304658 3.915958 4.087830 4.658933 5.037299 11 O 4.900195 4.203489 4.338281 5.165701 5.801573 12 C 3.905743 4.317671 4.809063 5.017052 4.682305 13 O 4.195067 4.912770 5.600865 5.784337 5.186709 14 H 4.954881 4.543512 4.059336 3.972856 4.494847 15 H 4.536569 4.966993 4.927821 4.472457 4.002604 16 H 3.666765 3.200649 2.120803 1.125543 2.168931 17 H 3.698885 3.217565 2.121161 1.125429 2.166516 18 H 3.224049 3.705138 3.312352 2.167771 1.125212 19 H 3.193797 3.659819 3.275751 2.167587 1.125751 20 H 3.438529 2.133603 1.101299 2.191527 3.527069 21 H 2.185798 1.100570 2.138346 3.495365 3.995256 22 H 1.100581 2.185828 3.392980 3.995492 3.495331 23 H 2.133615 3.438503 3.919340 3.527175 2.191548 6 7 8 9 10 6 C 0.000000 7 O 4.606881 0.000000 8 C 4.432992 2.356159 0.000000 9 C 3.982565 2.356151 1.348692 0.000000 10 C 4.799767 1.409201 1.497297 2.303710 0.000000 11 O 5.592126 2.241686 2.506889 3.504496 1.216750 12 C 4.079857 1.409173 2.303698 1.497290 2.272693 13 O 4.331217 2.241690 3.504485 2.506866 3.403852 14 H 4.918507 3.382700 1.090228 2.216439 2.267959 15 H 4.053897 3.382669 2.216465 1.090224 3.379212 16 H 3.279051 5.047667 3.455308 3.865792 4.290946 17 H 3.309376 6.299717 5.106236 5.400224 5.702731 18 H 2.123357 5.128704 3.952350 3.541098 4.929108 19 H 2.118587 6.317382 5.435949 5.153877 6.159715 20 H 3.919322 5.074999 4.338981 5.060425 4.316973 21 H 3.392930 4.089689 4.604652 4.953630 4.010489 22 H 2.138391 4.057736 4.926526 4.578666 4.628500 23 H 1.101306 5.053612 5.039615 4.317023 5.462243 11 12 13 14 15 11 O 0.000000 12 C 3.403829 0.000000 13 O 4.446547 1.216760 0.000000 14 H 2.925634 3.379194 4.564750 0.000000 15 H 4.564778 2.267921 2.925542 2.761245 0.000000 16 H 4.822425 4.844837 5.757764 3.126043 3.990907 17 H 6.106088 6.141655 6.888324 4.882940 5.492796 18 H 5.838613 4.370258 4.890512 4.070953 3.204047 19 H 6.895573 5.736052 6.138536 5.529870 4.946492 20 H 4.285743 5.482541 6.380394 4.219585 5.629507 21 H 4.030725 4.658325 5.218166 5.054476 5.690324 22 H 5.190112 3.980745 4.002661 5.665377 5.032873 23 H 6.362182 4.293957 4.262820 5.610120 4.199322 16 17 18 19 20 16 H 0.000000 17 H 1.800874 0.000000 18 H 2.258110 2.867546 0.000000 19 H 2.904388 2.254092 1.800851 0.000000 20 H 2.516669 2.496660 4.216023 4.174367 0.000000 21 H 4.124945 4.137333 4.782482 4.728048 2.496335 22 H 4.736612 4.774837 4.145303 4.116647 4.312216 23 H 4.178364 4.212516 2.498980 2.514473 5.020531 21 22 23 21 H 0.000000 22 H 2.462612 0.000000 23 H 4.312178 2.496390 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): 1.1079296 0.5527668 0.4786365 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 436.1056557464 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=899243. SCF Done: E(RAM1) = -0.936332008451E-01 A.U. after 11 cycles Convg = 0.4496D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.32D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.49D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=4.03D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.17D-04 Max=8.78D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.24D-04 Max=1.69D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.49D-05 Max=1.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.10D-06 Max=4.96D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.68D-07 Max=8.93D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.14D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.11D-08 Max=8.12D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.27D-09 Max=1.03D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.00 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 -0.000168453 -0.000000354 0.000046520 2 6 -0.000216684 0.000002489 0.000081589 3 6 -0.000227773 0.000000214 0.000084886 4 6 -0.000176329 0.000001980 0.000043737 5 6 -0.000285628 -0.000000233 0.000119037 6 6 -0.000192519 -0.000001036 0.000053138 7 8 0.000152178 -0.000000156 -0.000039635 8 6 0.000242883 -0.000000236 -0.000105409 9 6 0.000247156 0.000002304 -0.000107487 10 6 0.000161641 0.000001106 -0.000058102 11 8 0.000179445 0.000001911 -0.000054594 12 6 0.000167544 -0.000000970 -0.000060227 13 8 0.000191771 -0.000002023 -0.000058477 14 1 0.000025313 0.000001368 -0.000009658 15 1 0.000026105 -0.000001481 -0.000009647 16 1 -0.000008880 0.000011068 0.000016638 17 1 -0.000001086 -0.000001125 -0.000006772 18 1 -0.000042746 -0.000000806 0.000023250 19 1 -0.000007380 -0.000013034 0.000022829 20 1 -0.000021688 0.000000983 0.000009181 21 1 -0.000020895 0.000000759 0.000007953 22 1 -0.000010840 -0.000001274 -0.000001125 23 1 -0.000013138 -0.000001455 0.000002375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285628 RMS 0.000094980 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 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: 64 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 16.56882 # OF POINTS ALONG THE PATH = 89 # 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 -1.436245 0.722914 1.687008 2 6 0 -1.449395 -0.725293 1.694630 3 6 0 -2.106199 -1.409284 0.744885 4 6 0 -2.851736 -0.759816 -0.359010 5 6 0 -2.879698 0.761488 -0.337777 6 6 0 -2.095387 1.408769 0.740211 7 8 0 2.274300 0.000053 0.213749 8 6 0 1.019526 -0.674064 -1.663107 9 6 0 1.020765 0.674625 -1.663761 10 6 0 1.806603 -1.136224 -0.476169 11 8 0 2.104988 -2.223185 -0.017970 12 6 0 1.808074 1.136470 -0.476863 13 8 0 2.107160 2.223360 -0.018916 14 1 0 0.555682 -1.380238 -2.352139 15 1 0 0.558621 1.381034 -2.353688 16 1 0 -2.405914 -1.106948 -1.332490 17 1 0 -3.909148 -1.144652 -0.341512 18 1 0 -2.508710 1.149235 -1.326728 19 1 0 -3.946930 1.107352 -0.243708 20 1 0 -2.124108 -2.510420 0.740479 21 1 0 -0.903566 -1.233146 2.504191 22 1 0 -0.868584 1.229151 2.482467 23 1 0 -2.095102 2.509966 0.725378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448287 0.000000 3 C 2.425429 1.342106 0.000000 4 C 2.896256 2.487004 1.481966 0.000000 5 C 2.486925 2.896025 2.546117 1.521709 0.000000 6 C 1.342121 2.425374 2.818078 2.546195 1.481949 7 O 4.057235 4.072474 4.632182 5.213607 5.239051 8 C 4.382422 4.168044 4.013618 4.085914 4.361336 9 C 4.155343 4.397755 4.463424 4.330849 4.120605 10 C 4.318772 3.934814 4.107987 4.674990 5.057853 11 O 4.911902 4.220227 4.356429 5.179467 5.818732 12 C 3.921602 4.335048 4.826496 5.032257 4.704801 13 O 4.209184 4.927462 5.615326 5.797038 5.206485 14 H 4.970486 4.563511 4.083873 3.995997 4.521779 15 H 4.554101 4.985742 4.948566 4.493609 4.033581 16 H 3.661424 3.197506 2.120549 1.125576 2.169096 17 H 3.703776 3.220578 2.121537 1.125400 2.166369 18 H 3.227156 3.710069 3.316568 2.167630 1.125169 19 H 3.190454 3.654233 3.270943 2.167731 1.125813 20 H 3.438535 2.133616 1.101290 2.191560 3.526887 21 H 2.185796 1.100561 2.138342 3.495330 3.995052 22 H 1.100577 2.185836 3.392966 3.995357 3.495291 23 H 2.133630 3.438501 3.919315 3.527020 2.191590 6 7 8 9 10 6 C 0.000000 7 O 4.621235 0.000000 8 C 4.451607 2.356158 0.000000 9 C 4.003555 2.356150 1.348689 0.000000 10 C 4.814779 1.409203 1.497299 2.303712 0.000000 11 O 5.604380 2.241684 2.506887 3.504493 1.216744 12 C 4.097856 1.409168 2.303695 1.497292 2.272694 13 O 4.347555 2.241688 3.504479 2.506860 3.403853 14 H 4.936533 3.382696 1.090229 2.216444 2.267953 15 H 4.076364 3.382661 2.216475 1.090225 3.379219 16 H 3.274347 5.051802 3.468477 3.876321 4.298772 17 H 3.313580 6.312979 5.124441 5.418686 5.717344 18 H 2.123777 5.154695 3.985727 3.577155 4.956683 19 H 2.118291 6.335541 5.463864 5.184765 6.179871 20 H 3.919294 5.091750 4.362553 5.080857 4.338104 21 H 3.392901 4.106791 4.623551 4.971364 4.029511 22 H 2.138403 4.066385 4.936898 4.590027 4.637365 23 H 1.101298 5.064889 5.054089 4.334177 5.473730 11 12 13 14 15 11 O 0.000000 12 C 3.403825 0.000000 13 O 4.446546 1.216757 0.000000 14 H 2.925621 3.379195 4.564748 0.000000 15 H 4.564782 2.267910 2.925516 2.761274 0.000000 16 H 4.829305 4.850022 5.760578 3.144109 4.002670 17 H 6.118639 6.156985 6.902430 4.902330 5.512614 18 H 5.862788 4.399666 4.916337 4.103682 3.242977 19 H 6.911522 5.759798 6.160195 5.559415 4.982661 20 H 4.306159 5.499435 6.394449 4.245337 5.649277 21 H 4.048811 4.674906 5.232396 5.072967 5.707094 22 H 5.197397 3.991331 4.012533 5.675461 5.044639 23 H 6.371502 4.308904 4.277279 5.624185 4.218695 16 17 18 19 20 16 H 0.000000 17 H 1.800881 0.000000 18 H 2.258531 2.862481 0.000000 19 H 2.909175 2.254444 1.800878 0.000000 20 H 2.519197 2.494473 4.220704 4.168882 0.000000 21 H 4.122269 4.139974 4.788337 4.721329 2.496364 22 H 4.730184 4.780673 4.148056 4.113767 4.312221 23 H 4.172948 4.217257 2.496758 2.517086 5.020493 21 22 23 21 H 0.000000 22 H 2.462640 0.000000 23 H 4.312171 2.496437 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): 1.1075456 0.5485415 0.4755419 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 435.6476215308 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=899243. SCF Done: E(RAM1) = -0.936924906548E-01 A.U. after 11 cycles Convg = 0.5335D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.32D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.51D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=4.06D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.16D-04 Max=8.82D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.24D-04 Max=1.70D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.50D-05 Max=1.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.10D-06 Max=4.97D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.70D-07 Max=8.98D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.12D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.12D-08 Max=8.13D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.29D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.04 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 -0.000145420 -0.000000862 0.000031067 2 6 -0.000205509 0.000003642 0.000074921 3 6 -0.000222812 0.000000406 0.000080077 4 6 -0.000161938 0.000004191 0.000028354 5 6 -0.000296794 0.000001039 0.000121984 6 6 -0.000179913 -0.000001924 0.000038531 7 8 0.000145885 -0.000000137 -0.000036127 8 6 0.000228652 -0.000000016 -0.000096503 9 6 0.000233548 0.000002346 -0.000098897 10 6 0.000152894 0.000001017 -0.000052893 11 8 0.000169522 0.000001889 -0.000049025 12 6 0.000159702 -0.000000853 -0.000055376 13 8 0.000183840 -0.000001948 -0.000053658 14 1 0.000023692 0.000001267 -0.000008828 15 1 0.000024545 -0.000001407 -0.000008796 16 1 -0.000008463 0.000015641 0.000022752 17 1 0.000007951 0.000000774 -0.000010324 18 1 -0.000050888 -0.000004255 0.000034524 19 1 0.000004153 -0.000018900 0.000025497 20 1 -0.000021957 0.000001781 0.000009402 21 1 -0.000020544 0.000001111 0.000007464 22 1 -0.000008762 -0.000002396 -0.000004852 23 1 -0.000011385 -0.000002405 0.000000704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296794 RMS 0.000090844 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 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: 65 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 16.82763 # OF POINTS ALONG THE PATH = 90 # 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 -1.443192 0.722945 1.688182 2 6 0 -1.459821 -0.725224 1.698322 3 6 0 -2.117446 -1.409285 0.749191 4 6 0 -2.859156 -0.759772 -0.357276 5 6 0 -2.894771 0.761279 -0.330673 6 6 0 -2.103897 1.408741 0.742421 7 8 0 2.279983 0.000038 0.212622 8 6 0 1.030856 -0.674001 -1.668023 9 6 0 1.032374 0.674685 -1.668802 10 6 0 1.814326 -1.136215 -0.478720 11 8 0 2.111408 -2.223189 -0.019721 12 6 0 1.816161 1.136480 -0.479554 13 8 0 2.114168 2.223353 -0.020871 14 1 0 0.569078 -1.380155 -2.358464 15 1 0 0.572652 1.381142 -2.360298 16 1 0 -2.404754 -1.101390 -1.328798 17 1 0 -3.914795 -1.149641 -0.348622 18 1 0 -2.535499 1.154004 -1.321934 19 1 0 -3.962806 1.101503 -0.224923 20 1 0 -2.137738 -2.510373 0.746431 21 1 0 -0.915903 -1.232964 2.509227 22 1 0 -0.871571 1.229165 2.480807 23 1 0 -2.101204 2.509898 0.725728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448300 0.000000 3 C 2.425434 1.342110 0.000000 4 C 2.896084 2.486929 1.481982 0.000000 5 C 2.486831 2.895789 2.545916 1.521701 0.000000 6 C 1.342129 2.425363 2.818066 2.546016 1.481965 7 O 4.069631 4.088942 4.648815 5.226170 5.258587 8 C 4.397327 4.187885 4.036753 4.105802 4.388517 9 C 4.171342 4.416821 4.484528 4.349917 4.149765 10 C 4.331669 3.953285 4.128095 4.690191 5.079172 11 O 4.922582 4.236655 4.374572 5.192499 5.836572 12 C 3.936175 4.352143 4.843965 5.046714 4.728194 13 O 4.222190 4.941976 5.629886 5.809144 5.227150 14 H 4.984737 4.582890 4.108015 4.017763 4.549277 15 H 4.570234 5.004011 4.969108 4.513637 4.065296 16 H 3.654444 3.193407 2.120232 1.125628 2.169309 17 H 3.709983 3.224439 2.122044 1.125364 2.166191 18 H 3.231059 3.716251 3.321863 2.167454 1.125125 19 H 3.186178 3.647017 3.264706 2.167926 1.125892 20 H 3.438552 2.133641 1.101279 2.191624 3.526607 21 H 2.185802 1.100552 2.138346 3.495280 3.994741 22 H 1.100574 2.185854 3.392951 3.995132 3.495236 23 H 2.133658 3.438506 3.919287 3.526774 2.191666 6 7 8 9 10 6 C 0.000000 7 O 4.635033 0.000000 8 C 4.469310 2.356156 0.000000 9 C 4.023559 2.356148 1.348686 0.000000 10 C 4.829125 1.409205 1.497300 2.303715 0.000000 11 O 5.616099 2.241682 2.506886 3.504491 1.216738 12 C 4.115119 1.409162 2.303693 1.497294 2.272695 13 O 4.363287 2.241684 3.504473 2.506856 3.403855 14 H 4.953607 3.382692 1.090230 2.216448 2.267948 15 H 4.097749 3.382654 2.216485 1.090226 3.379227 16 H 3.268213 5.053303 3.478671 3.883798 4.304007 17 H 3.318892 6.325506 5.140673 5.435579 5.730613 18 H 2.124319 5.184146 4.022471 3.616598 4.987694 19 H 2.117945 6.354296 5.492869 5.217162 6.200568 20 H 3.919262 5.109146 4.386552 5.101720 4.359829 21 H 3.392865 4.124121 4.642384 4.989071 4.048621 22 H 2.138425 4.072801 4.945105 4.599099 4.644121 23 H 1.101287 5.075183 5.067254 4.349838 5.484178 11 12 13 14 15 11 O 0.000000 12 C 3.403820 0.000000 13 O 4.446543 1.216755 0.000000 14 H 2.925613 3.379196 4.564746 0.000000 15 H 4.564787 2.267901 2.925493 2.761299 0.000000 16 H 4.834029 4.852360 5.760663 3.159367 4.011471 17 H 6.129911 6.171495 6.916133 4.919118 5.530722 18 H 5.890241 4.432478 4.945268 4.139415 3.284874 19 H 6.927608 5.784680 6.183024 5.590044 5.020797 20 H 4.327205 5.516873 6.409026 4.271372 5.669380 21 H 4.067030 4.691615 5.246794 5.091292 5.723777 22 H 5.202841 3.999529 4.020129 5.683534 5.054224 23 H 6.379962 4.322584 4.290557 5.636946 4.236409 16 17 18 19 20 16 H 0.000000 17 H 1.800915 0.000000 18 H 2.259190 2.855971 0.000000 19 H 2.915270 2.255050 1.800942 0.000000 20 H 2.522519 2.491719 4.226583 4.161736 0.000000 21 H 4.118789 4.143380 4.795675 4.712635 2.496419 22 H 4.721782 4.788068 4.151523 4.110110 4.312237 23 H 4.165887 4.223217 2.493989 2.520491 5.020447 21 22 23 21 H 0.000000 22 H 2.462692 0.000000 23 H 4.312171 2.496513 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): 1.1072740 0.5444463 0.4725195 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 435.2042988697 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=899243. SCF Done: E(RAM1) = -0.937496976326E-01 A.U. after 11 cycles Convg = 0.7182D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.31D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=4.52D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=4.08D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.15D-04 Max=8.87D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.25D-04 Max=1.70D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.51D-05 Max=1.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.11D-06 Max=4.97D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.71D-07 Max=9.03D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.05D-07 Max=8.15D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.12D-08 Max=8.13D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.31D-09 Max=1.01D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.08 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 -0.000122722 -0.000001845 0.000015855 2 6 -0.000197406 0.000005446 0.000070570 3 6 -0.000220601 0.000000720 0.000075389 4 6 -0.000146078 0.000007384 0.000008226 5 6 -0.000312240 0.000002707 0.000124603 6 6 -0.000168714 -0.000003200 0.000021503 7 8 0.000140154 -0.000000117 -0.000032929 8 6 0.000215029 0.000000229 -0.000088268 9 6 0.000220621 0.000002368 -0.000091002 10 6 0.000144620 0.000000928 -0.000048072 11 8 0.000160160 0.000001830 -0.000043952 12 6 0.000152446 -0.000000724 -0.000051009 13 8 0.000176708 -0.000001826 -0.000049453 14 1 0.000022113 0.000001145 -0.000008092 15 1 0.000023033 -0.000001305 -0.000008050 16 1 -0.000009423 0.000022445 0.000033254 17 1 0.000022059 0.000004571 -0.000014787 18 1 -0.000061797 -0.000010188 0.000052128 19 1 0.000022224 -0.000027399 0.000027857 20 1 -0.000022590 0.000003109 0.000009805 21 1 -0.000020875 0.000001740 0.000007108 22 1 -0.000007157 -0.000004116 -0.000009412 23 1 -0.000009563 -0.000003903 -0.000001273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000312240 RMS 0.000087867 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 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: 66 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25877 NET REACTION COORDINATE UP TO THIS POINT = 17.08640 # OF POINTS ALONG THE PATH = 91 # 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 -1.449125 0.722971 1.688565 2 6 0 -1.470166 -0.725139 1.701905 3 6 0 -2.128804 -1.409285 0.753527 4 6 0 -2.865563 -0.759668 -0.356221 5 6 0 -2.910768 0.760983 -0.322840 6 6 0 -2.111759 1.408705 0.744092 7 8 0 2.285571 0.000022 0.211569 8 6 0 1.041756 -0.673929 -1.672623 9 6 0 1.043596 0.674754 -1.673547 10 6 0 1.821802 -1.136204 -0.481093 11 8 0 2.117619 -2.223192 -0.021325 12 6 0 1.824065 1.136492 -0.482095 13 8 0 2.121070 2.223346 -0.022722 14 1 0 0.581883 -1.380057 -2.364364 15 1 0 0.586188 1.381260 -2.366528 16 1 0 -2.400307 -1.094255 -1.325135 17 1 0 -3.918867 -1.155762 -0.358827 18 1 0 -2.566165 1.159855 -1.316799 19 1 0 -3.979626 1.094043 -0.202530 20 1 0 -2.152172 -2.510299 0.752865 21 1 0 -0.928723 -1.232719 2.514552 22 1 0 -0.872558 1.229142 2.477630 23 1 0 -2.106068 2.509798 0.725045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448324 0.000000 3 C 2.425444 1.342118 0.000000 4 C 2.895802 2.486806 1.482011 0.000000 5 C 2.486685 2.895425 2.545604 1.521689 0.000000 6 C 1.342142 2.425353 2.818057 2.545732 1.481993 7 O 4.080701 4.105182 4.665466 5.237718 5.278882 8 C 4.410601 4.207114 4.059483 4.124003 4.416257 9 C 4.185664 4.435356 4.505334 4.367429 4.179574 10 C 4.343145 3.971336 4.148029 4.704122 5.101135 11 O 4.932064 4.252750 4.392602 5.204436 5.854988 12 C 3.949245 4.368922 4.861370 5.060027 4.752369 13 O 4.233901 4.956297 5.644467 5.820318 5.248616 14 H 4.997395 4.601561 4.131577 4.037624 4.577170 15 H 4.584717 5.021719 4.989296 4.532052 4.097573 16 H 3.645469 3.188162 2.119857 1.125702 2.169579 17 H 3.717671 3.229270 2.122717 1.125320 2.165980 18 H 3.235871 3.723840 3.328365 2.167237 1.125079 19 H 3.180782 3.637813 3.256722 2.168179 1.125993 20 H 3.438583 2.133684 1.101263 2.191737 3.526174 21 H 2.185817 1.100543 2.138359 3.495206 3.994265 22 H 1.100573 2.185886 3.392931 3.994765 3.495155 23 H 2.133705 3.438524 3.919253 3.526383 2.191794 6 7 8 9 10 6 C 0.000000 7 O 4.648062 0.000000 8 C 4.485814 2.356154 0.000000 9 C 4.042268 2.356147 1.348684 0.000000 10 C 4.842576 1.409209 1.497302 2.303718 0.000000 11 O 5.627093 2.241679 2.506887 3.504490 1.216732 12 C 4.131385 1.409156 2.303690 1.497295 2.272697 13 O 4.378183 2.241679 3.504468 2.506853 3.403857 14 H 4.969446 3.382690 1.090231 2.216450 2.267944 15 H 4.117721 3.382648 2.216495 1.090227 3.379235 16 H 3.260332 5.051371 3.484999 3.887319 4.305853 17 H 3.325441 6.336894 5.154221 5.450258 5.742003 18 H 2.125013 5.217323 4.062815 3.659641 5.022404 19 H 2.117553 6.373464 5.522786 5.250948 6.221588 20 H 3.919223 5.127209 4.410943 5.122985 4.382152 21 H 3.392820 4.141868 4.661273 5.006862 4.067996 22 H 2.138462 4.076708 4.950845 4.605569 4.648491 23 H 1.101273 5.084204 5.078752 4.363601 5.493292 11 12 13 14 15 11 O 0.000000 12 C 3.403815 0.000000 13 O 4.446539 1.216753 0.000000 14 H 2.925609 3.379196 4.564744 0.000000 15 H 4.564793 2.267893 2.925475 2.761320 0.000000 16 H 4.835915 4.851007 5.757222 3.170984 4.016445 17 H 6.139419 6.184730 6.929082 4.932467 5.546428 18 H 5.921241 4.468937 4.977532 4.178367 3.329907 19 H 6.943578 5.810575 6.206943 5.621571 5.060833 20 H 4.348898 5.534860 6.424137 4.297630 5.689769 21 H 4.085573 4.708598 5.261500 5.109546 5.740452 22 H 5.206202 4.005038 4.025172 5.689307 5.061319 23 H 6.387315 4.334640 4.302314 5.648053 4.252019 16 17 18 19 20 16 H 0.000000 17 H 1.800987 0.000000 18 H 2.260219 2.847734 0.000000 19 H 2.922864 2.256046 1.801054 0.000000 20 H 2.526824 2.488341 4.233785 4.152548 0.000000 21 H 4.114356 4.147673 4.804672 4.701528 2.496514 22 H 4.710967 4.797213 4.155815 4.105531 4.312267 23 H 4.156803 4.230526 2.490615 2.524871 5.020387 21 22 23 21 H 0.000000 22 H 2.462778 0.000000 23 H 4.312182 2.496635 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): 1.1071207 0.5405225 0.4696025 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 434.7808074240 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=899243. SCF Done: E(RAM1) = -0.938055784417E-01 A.U. after 11 cycles Convg = 0.8109D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.22D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=4.53D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=4.11D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.14D-04 Max=8.91D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.26D-04 Max=1.70D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.51D-05 Max=1.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.12D-06 Max=4.98D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.72D-07 Max=9.07D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.05D-07 Max=8.15D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.12D-08 Max=8.12D-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 87.12 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 -0.000100396 -0.000003590 0.000000974 2 6 -0.000192352 0.000008163 0.000068627 3 6 -0.000221506 0.000001165 0.000070039 4 6 -0.000129270 0.000011654 -0.000017498 5 6 -0.000332497 0.000004525 0.000126168 6 6 -0.000159493 -0.000004865 0.000001583 7 8 0.000135074 -0.000000068 -0.000030081 8 6 0.000201920 0.000000497 -0.000080635 9 6 0.000208279 0.000002356 -0.000083756 10 6 0.000136835 0.000000817 -0.000043671 11 8 0.000151440 0.000001732 -0.000039368 12 6 0.000145777 -0.000000595 -0.000047074 13 8 0.000170416 -0.000001650 -0.000045898 14 1 0.000020568 0.000000998 -0.000007448 15 1 0.000021550 -0.000001169 -0.000007414 16 1 -0.000012856 0.000032076 0.000049845 17 1 0.000043033 0.000011168 -0.000019941 18 1 -0.000075640 -0.000019479 0.000077663 19 1 0.000048591 -0.000039015 0.000029290 20 1 -0.000023624 0.000005169 0.000010343 21 1 -0.000021996 0.000002797 0.000006745 22 1 -0.000006140 -0.000006568 -0.000014910 23 1 -0.000007713 -0.000006120 -0.000003583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332497 RMS 0.000086567 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 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: 67 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25872 NET REACTION COORDINATE UP TO THIS POINT = 17.34512 # OF POINTS ALONG THE PATH = 92 # 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 -1.453958 0.722986 1.688132 2 6 0 -1.480436 -0.725032 1.705425 3 6 0 -2.140201 -1.409282 0.757883 4 6 0 -2.870660 -0.759467 -0.355967 5 6 0 -2.927555 0.760568 -0.314266 6 6 0 -2.118833 1.408660 0.745160 7 8 0 2.290998 0.000007 0.210588 8 6 0 1.052070 -0.673850 -1.676851 9 6 0 1.054276 0.674831 -1.677943 10 6 0 1.828933 -1.136191 -0.483268 11 8 0 2.123542 -2.223193 -0.022774 12 6 0 1.831685 1.136506 -0.484467 13 8 0 2.127789 2.223339 -0.024464 14 1 0 0.593910 -1.379945 -2.369764 15 1 0 0.599035 1.381386 -2.372302 16 1 0 -2.392039 -1.085314 -1.321455 17 1 0 -3.920945 -1.163016 -0.372564 18 1 0 -2.600764 1.166792 -1.311201 19 1 0 -3.997147 1.084749 -0.176394 20 1 0 -2.167418 -2.510184 0.759807 21 1 0 -0.942171 -1.232388 2.520307 22 1 0 -0.871444 1.229055 2.472882 23 1 0 -2.109505 2.509653 0.723199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448364 0.000000 3 C 2.425461 1.342134 0.000000 4 C 2.895350 2.486613 1.482057 0.000000 5 C 2.486463 2.894876 2.545128 1.521671 0.000000 6 C 1.342164 2.425345 2.818052 2.545289 1.482038 7 O 4.090297 4.121157 4.682003 5.247905 5.299738 8 C 4.422040 4.225636 4.081591 4.140034 4.444278 9 C 4.198097 4.453264 4.525645 4.382916 4.209744 10 C 4.353033 3.988904 4.167621 4.716387 5.123518 11 O 4.940210 4.268468 4.410372 5.214937 5.873787 12 C 3.960635 4.385328 4.878561 5.071812 4.777098 13 O 4.244168 4.970383 5.658953 5.830225 5.270692 14 H 5.008253 4.619414 4.154323 4.055073 4.605169 15 H 4.597325 5.038755 5.008923 4.548367 4.130105 16 H 3.634221 3.181638 2.119440 1.125798 2.169905 17 H 3.726861 3.235112 2.123583 1.125266 2.165732 18 H 3.241624 3.732849 3.336073 2.166977 1.125029 19 H 3.174136 3.626345 3.246739 2.168490 1.126113 20 H 3.438634 2.133753 1.101240 2.191920 3.525516 21 H 2.185848 1.100533 2.138388 3.495093 3.993548 22 H 1.100572 2.185936 3.392902 3.994179 3.495034 23 H 2.133780 3.438558 3.919209 3.525777 2.191994 6 7 8 9 10 6 C 0.000000 7 O 4.660116 0.000000 8 C 4.500845 2.356152 0.000000 9 C 4.059378 2.356145 1.348683 0.000000 10 C 4.854911 1.409215 1.497303 2.303723 0.000000 11 O 5.637182 2.241677 2.506888 3.504491 1.216726 12 C 4.146401 1.409149 2.303686 1.497296 2.272699 13 O 4.392019 2.241672 3.504463 2.506851 3.403859 14 H 4.983778 3.382690 1.090233 2.216451 2.267942 15 H 4.135954 3.382643 2.216504 1.090229 3.379245 16 H 3.250453 5.045385 3.486760 3.886165 4.303690 17 H 3.333231 6.346725 5.164428 5.462098 5.751006 18 H 2.125882 5.254195 4.106685 3.706190 5.060773 19 H 2.117131 6.392745 5.553254 5.285788 6.242592 20 H 3.919172 5.145889 4.435598 5.144536 4.404987 21 H 3.392759 4.160166 4.680288 5.024797 4.087754 22 H 2.138518 4.077938 4.953911 4.609220 4.650296 23 H 1.101252 5.091712 5.088270 4.375108 5.500822 11 12 13 14 15 11 O 0.000000 12 C 3.403809 0.000000 13 O 4.446534 1.216752 0.000000 14 H 2.925611 3.379195 4.564742 0.000000 15 H 4.564800 2.267888 2.925460 2.761337 0.000000 16 H 4.834440 4.845295 5.749628 3.178309 4.016891 17 H 6.146719 6.196214 6.940876 4.941637 5.559060 18 H 5.955763 4.508992 5.013103 4.220470 3.377973 19 H 6.959089 5.837197 6.231719 5.653618 5.102440 20 H 4.371171 5.553323 6.439730 4.323955 5.710314 21 H 4.104577 4.725950 5.276606 5.127778 5.757148 22 H 5.207327 4.007666 4.027498 5.692570 5.065701 23 H 6.393356 4.344764 4.312267 5.657194 4.265127 16 17 18 19 20 16 H 0.000000 17 H 1.801106 0.000000 18 H 2.261781 2.837591 0.000000 19 H 2.932015 2.257595 1.801223 0.000000 20 H 2.532264 2.484347 4.242289 4.141005 0.000000 21 H 4.108878 4.152903 4.815334 4.687664 2.496668 22 H 4.697393 4.808120 4.160974 4.099939 4.312317 23 H 4.145386 4.239164 2.486643 2.530378 5.020305 21 22 23 21 H 0.000000 22 H 2.462915 0.000000 23 H 4.312208 2.496821 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): 1.1070919 0.5368145 0.4668272 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 434.3828260831 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=899243. SCF Done: E(RAM1) = -0.938609925918E-01 A.U. after 12 cycles Convg = 0.2629D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.48D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=4.54D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=4.13D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.13D-04 Max=8.95D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.26D-04 Max=1.70D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.52D-05 Max=1.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.12D-06 Max=4.97D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.74D-07 Max=9.11D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.05D-07 Max=8.16D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.13D-08 Max=8.11D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.40D-09 Max=9.64D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.16 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 -0.000078846 -0.000006266 -0.000013272 2 6 -0.000189964 0.000011888 0.000068853 3 6 -0.000225375 0.000001742 0.000063247 4 6 -0.000112291 0.000016833 -0.000048407 5 6 -0.000356875 0.000005937 0.000126170 6 6 -0.000152742 -0.000006826 -0.000020763 7 8 0.000130724 -0.000000047 -0.000027627 8 6 0.000189270 0.000000773 -0.000073569 9 6 0.000196459 0.000002308 -0.000077080 10 6 0.000129586 0.000000704 -0.000039647 11 8 0.000143441 0.000001588 -0.000035301 12 6 0.000139672 -0.000000446 -0.000043609 13 8 0.000164974 -0.000001423 -0.000043006 14 1 0.000019037 0.000000838 -0.000006878 15 1 0.000020107 -0.000000997 -0.000006883 16 1 -0.000019728 0.000044495 0.000073210 17 1 0.000071444 0.000021105 -0.000025159 18 1 -0.000091539 -0.000032412 0.000111013 19 1 0.000083239 -0.000053413 0.000028983 20 1 -0.000025009 0.000008045 0.000010910 21 1 -0.000023904 0.000004394 0.000006173 22 1 -0.000005764 -0.000009730 -0.000021185 23 1 -0.000005917 -0.000009091 -0.000006174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356875 RMS 0.000087491 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 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: 68 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25869 NET REACTION COORDINATE UP TO THIS POINT = 17.60381 # OF POINTS ALONG THE PATH = 93 # 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 -1.457694 0.722982 1.686909 2 6 0 -1.490620 -0.724899 1.708907 3 6 0 -2.151542 -1.409273 0.762226 4 6 0 -2.874276 -0.759128 -0.356552 5 6 0 -2.944902 0.759997 -0.305004 6 6 0 -2.125053 1.408602 0.745608 7 8 0 2.296213 -0.000008 0.209674 8 6 0 1.061675 -0.673765 -1.680673 9 6 0 1.064285 0.674914 -1.681952 10 6 0 1.835644 -1.136176 -0.485237 11 8 0 2.129122 -2.223191 -0.024069 12 6 0 1.838941 1.136523 -0.486659 13 8 0 2.134261 2.223333 -0.026100 14 1 0 0.605010 -1.379823 -2.374612 15 1 0 0.611032 1.381518 -2.377563 16 1 0 -2.379840 -1.074478 -1.317677 17 1 0 -3.920759 -1.171237 -0.389881 18 1 0 -2.638951 1.174657 -1.305005 19 1 0 -4.014985 1.073536 -0.146764 20 1 0 -2.183386 -2.510009 0.767200 21 1 0 -0.956297 -1.231945 2.526557 22 1 0 -0.868310 1.228872 2.466626 23 1 0 -2.111476 2.509446 0.720158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448423 0.000000 3 C 2.425485 1.342159 0.000000 4 C 2.894666 2.486322 1.482126 0.000000 5 C 2.486137 2.894079 2.544431 1.521639 0.000000 6 C 1.342195 2.425341 2.818048 2.544631 1.482103 7 O 4.098384 4.136819 4.698284 5.256504 5.320883 8 C 4.431561 4.243357 4.102865 4.153589 4.472225 9 C 4.208551 4.470452 4.545260 4.396069 4.239906 10 C 4.361280 4.005927 4.186694 4.726740 5.146026 11 O 4.946982 4.283762 4.427732 5.223794 5.892712 12 C 3.970292 4.401293 4.895381 5.081815 4.802076 13 O 4.252951 4.984184 5.673218 5.838641 5.293113 14 H 5.017219 4.636348 4.176028 4.069799 4.632924 15 H 4.607953 5.055015 5.027784 4.562262 4.162506 16 H 3.620601 3.173819 2.119011 1.125910 2.170276 17 H 3.737354 3.241867 2.124650 1.125198 2.165448 18 H 3.248219 3.743080 3.344803 2.166672 1.124967 19 H 3.166225 3.612520 3.234659 2.168845 1.126243 20 H 3.438710 2.133859 1.101208 2.192197 3.524552 21 H 2.185898 1.100521 2.138438 3.494927 3.992508 22 H 1.100571 2.186008 3.392856 3.993292 3.494855 23 H 2.133891 3.438615 3.919149 3.524875 2.192288 6 7 8 9 10 6 C 0.000000 7 O 4.671081 0.000000 8 C 4.514236 2.356151 0.000000 9 C 4.074705 2.356144 1.348682 0.000000 10 C 4.866004 1.409221 1.497304 2.303729 0.000000 11 O 5.646267 2.241674 2.506891 3.504493 1.216720 12 C 4.160019 1.409142 2.303683 1.497297 2.272702 13 O 4.404665 2.241665 3.504459 2.506850 3.403863 14 H 4.996432 3.382690 1.090235 2.216451 2.267942 15 H 4.152240 3.382640 2.216512 1.090231 3.379255 16 H 3.238479 5.035153 3.483728 3.880085 4.297333 17 H 3.342075 6.354682 5.170906 5.470684 5.757299 18 H 2.126932 5.294331 4.153604 3.755767 5.102350 19 H 2.116705 6.411768 5.583764 5.321154 6.263167 20 H 3.919104 5.165051 4.460302 5.166182 4.428162 21 H 3.392677 4.179047 4.699421 5.042857 4.107920 22 H 2.138599 4.076541 4.954287 4.610042 4.649550 23 H 1.101222 5.097615 5.095656 4.384187 5.506659 11 12 13 14 15 11 O 0.000000 12 C 3.403803 0.000000 13 O 4.446528 1.216752 0.000000 14 H 2.925618 3.379193 4.564740 0.000000 15 H 4.564807 2.267885 2.925451 2.761349 0.000000 16 H 4.829462 4.835001 5.737668 3.181144 4.012554 17 H 6.151543 6.205584 6.951166 4.946236 5.568175 18 H 5.993388 4.552216 5.051622 4.265292 3.428639 19 H 6.973774 5.864124 6.256982 5.685652 5.145032 20 H 4.393870 5.572116 6.455689 4.350110 5.730819 21 H 4.124085 4.743677 5.292122 5.145970 5.773829 22 H 5.206237 4.007447 4.027166 5.693290 5.067339 23 H 6.398000 4.352829 4.320306 5.664213 4.275529 16 17 18 19 20 16 H 0.000000 17 H 1.801277 0.000000 18 H 2.264046 2.825545 0.000000 19 H 2.942567 2.259866 1.801449 0.000000 20 H 2.538908 2.479841 4.251863 4.126970 0.000000 21 H 4.102365 4.159005 4.827414 4.670916 2.496904 22 H 4.680928 4.820539 4.166931 4.093348 4.312390 23 H 4.131501 4.248896 2.482172 2.537072 5.020190 21 22 23 21 H 0.000000 22 H 2.463119 0.000000 23 H 4.312252 2.497095 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): 1.1071918 0.5333553 0.4642216 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 434.0148886224 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=899243. SCF Done: E(RAM1) = -0.939167476557E-01 A.U. after 11 cycles Convg = 0.9069D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.09D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=4.54D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=4.15D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.12D-04 Max=8.99D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.27D-04 Max=1.70D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.53D-05 Max=1.88D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.13D-06 Max=4.97D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.75D-07 Max=9.16D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.05D-07 Max=8.17D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.15D-08 Max=8.08D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.47D-09 Max=1.46D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.19 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 -0.000058985 -0.000009751 -0.000026317 2 6 -0.000189336 0.000016370 0.000070505 3 6 -0.000231005 0.000002427 0.000054691 4 6 -0.000095937 0.000022498 -0.000081884 5 6 -0.000382700 0.000006206 0.000124744 6 6 -0.000148504 -0.000008880 -0.000043681 7 8 0.000127090 -0.000000015 -0.000025619 8 6 0.000177077 0.000001031 -0.000066988 9 6 0.000185094 0.000002221 -0.000070893 10 6 0.000122900 0.000000595 -0.000036044 11 8 0.000136204 0.000001407 -0.000031748 12 6 0.000134107 -0.000000297 -0.000040581 13 8 0.000160358 -0.000001182 -0.000040765 14 1 0.000017546 0.000000676 -0.000006355 15 1 0.000018718 -0.000000802 -0.000006432 16 1 -0.000030137 0.000058433 0.000101519 17 1 0.000105012 0.000033836 -0.000029383 18 1 -0.000107168 -0.000047998 0.000148952 19 1 0.000122886 -0.000068913 0.000026231 20 1 -0.000026562 0.000011533 0.000011351 21 1 -0.000026395 0.000006492 0.000005246 22 1 -0.000005955 -0.000013321 -0.000027699 23 1 -0.000004305 -0.000012569 -0.000008851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000382700 RMS 0.000090653 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 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: 69 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25870 NET REACTION COORDINATE UP TO THIS POINT = 17.86251 # OF POINTS ALONG THE PATH = 94 # 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 -1.460452 0.722952 1.684984 2 6 0 -1.500704 -0.724736 1.712354 3 6 0 -2.162745 -1.409253 0.766507 4 6 0 -2.876440 -0.758616 -0.357897 5 6 0 -2.962550 0.759238 -0.295169 6 6 0 -2.130476 1.408529 0.745485 7 8 0 2.301205 -0.000021 0.208814 8 6 0 1.070534 -0.673676 -1.684087 9 6 0 1.073579 0.675001 -1.685570 10 6 0 1.841916 -1.136161 -0.487007 11 8 0 2.134349 -2.223188 -0.025223 12 6 0 1.845809 1.136541 -0.488680 13 8 0 2.140469 2.223328 -0.027641 14 1 0 0.615140 -1.379693 -2.378906 15 1 0 0.622119 1.381653 -2.382303 16 1 0 -2.364147 -1.061837 -1.313694 17 1 0 -3.918294 -1.180110 -0.410358 18 1 0 -2.680023 1.183143 -1.298090 19 1 0 -4.032703 1.060505 -0.114274 20 1 0 -2.199912 -2.509757 0.774910 21 1 0 -0.971048 -1.231366 2.533271 22 1 0 -0.863437 1.228565 2.459048 23 1 0 -2.112146 2.509161 0.716011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448506 0.000000 3 C 2.425514 1.342196 0.000000 4 C 2.893688 2.485908 1.482219 0.000000 5 C 2.485683 2.892977 2.543462 1.521588 0.000000 6 C 1.342240 2.425339 2.818046 2.543705 1.482190 7 O 4.105098 4.152151 4.714214 5.263520 5.342058 8 C 4.439268 4.260244 4.123175 4.164685 4.499789 9 C 4.217137 4.486878 4.564054 4.406884 4.269736 10 C 4.368007 4.022383 4.205139 4.735198 5.168388 11 O 4.952489 4.298621 4.444586 5.231028 5.911524 12 C 3.978346 4.416792 4.911728 5.090026 4.827019 13 O 4.260381 4.997679 5.687175 5.845548 5.315630 14 H 5.024381 4.652330 4.196563 4.081832 4.660135 15 H 4.616688 5.070450 5.045753 4.573717 4.194446 16 H 3.604748 3.164828 2.118607 1.126026 2.170667 17 H 3.748744 3.249309 2.125904 1.125108 2.165130 18 H 3.255435 3.754140 3.354200 2.166326 1.124886 19 H 3.157173 3.596480 3.220593 2.169215 1.126371 20 H 3.438814 2.134008 1.101163 2.192587 3.523210 21 H 2.185970 1.100507 2.138515 3.494692 3.991072 22 H 1.100567 2.186103 3.392784 3.992023 3.494603 23 H 2.134047 3.438699 3.919067 3.523605 2.192693 6 7 8 9 10 6 C 0.000000 7 O 4.681007 0.000000 8 C 4.526020 2.356149 0.000000 9 C 4.088282 2.356143 1.348682 0.000000 10 C 4.875898 1.409229 1.497305 2.303737 0.000000 11 O 5.654387 2.241671 2.506894 3.504495 1.216713 12 C 4.172287 1.409133 2.303679 1.497299 2.272706 13 O 4.416173 2.241657 3.504455 2.506850 3.403867 14 H 5.007435 3.382692 1.090237 2.216450 2.267944 15 H 4.166599 3.382638 2.216520 1.090234 3.379266 16 H 3.224520 5.021055 3.476333 3.869477 4.287179 17 H 3.351614 6.360672 5.173709 5.475983 5.760888 18 H 2.128144 5.336972 4.202791 3.807608 5.146354 19 H 2.116311 6.430201 5.613797 5.356463 6.282947 20 H 3.919012 5.184525 4.484827 5.187715 4.451469 21 H 3.392566 4.198446 4.718599 5.060963 4.128427 22 H 2.138708 4.072828 4.952204 4.608288 4.646515 23 H 1.101179 5.102049 5.101017 4.390965 5.510919 11 12 13 14 15 11 O 0.000000 12 C 3.403796 0.000000 13 O 4.446520 1.216752 0.000000 14 H 2.925629 3.379191 4.564738 0.000000 15 H 4.564816 2.267885 2.925446 2.761357 0.000000 16 H 4.821345 4.820502 5.721696 3.179915 4.003792 17 H 6.153928 6.212719 6.959774 4.946417 5.573737 18 H 6.033363 4.597877 5.092462 4.312122 3.481245 19 H 6.987353 5.890913 6.282333 5.717129 5.187914 20 H 4.416804 5.591065 6.471868 4.375856 5.751080 21 H 4.144043 4.761707 5.307985 5.164056 5.790415 22 H 5.203164 4.004694 4.024502 5.691660 5.066457 23 H 6.401349 4.358987 4.326597 5.669196 4.283343 16 17 18 19 20 16 H 0.000000 17 H 1.801493 0.000000 18 H 2.267147 2.811823 0.000000 19 H 2.954153 2.262987 1.801722 0.000000 20 H 2.546706 2.475006 4.262082 4.110540 0.000000 21 H 4.094949 4.165794 4.840432 4.651441 2.497244 22 H 4.661722 4.833979 4.173504 4.085887 4.312486 23 H 4.115244 4.259296 2.477380 2.544900 5.020031 21 22 23 21 H 0.000000 22 H 2.463402 0.000000 23 H 4.312317 2.497474 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): 1.1074214 0.5301484 0.4617920 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 433.6782849334 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=899243. SCF Done: E(RAM1) = -0.939733154749E-01 A.U. after 12 cycles Convg = 0.2798D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.21D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.54D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=4.16D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.12D-04 Max=9.03D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.28D-04 Max=1.70D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.54D-05 Max=1.88D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.14D-06 Max=4.96D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.76D-07 Max=9.21D-06 LinEq1: Iter= 8 NonCon= 8 RMS=1.06D-07 Max=8.19D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.16D-08 Max=8.03D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.55D-09 Max=1.75D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.22 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 -0.000042133 -0.000013501 -0.000037434 2 6 -0.000188994 0.000020947 0.000072321 3 6 -0.000236012 0.000003168 0.000044794 4 6 -0.000081226 0.000028169 -0.000113212 5 6 -0.000405274 0.000004857 0.000122408 6 6 -0.000146448 -0.000010791 -0.000064124 7 8 0.000124115 -0.000000004 -0.000024143 8 6 0.000165351 0.000001247 -0.000060805 9 6 0.000174158 0.000002111 -0.000065080 10 6 0.000116724 0.000000490 -0.000032808 11 8 0.000129741 0.000001230 -0.000028703 12 6 0.000128991 -0.000000158 -0.000037954 13 8 0.000156456 -0.000000950 -0.000039130 14 1 0.000016101 0.000000536 -0.000005840 15 1 0.000017401 -0.000000611 -0.000006015 16 1 -0.000042897 0.000071457 0.000130230 17 1 0.000138438 0.000047561 -0.000031473 18 1 -0.000119386 -0.000064031 0.000185595 19 1 0.000161493 -0.000082790 0.000020830 20 1 -0.000027988 0.000015115 0.000011527 21 1 -0.000028976 0.000008821 0.000003952 22 1 -0.000006579 -0.000016843 -0.000033646 23 1 -0.000003056 -0.000016031 -0.000011291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000405274 RMS 0.000094998 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 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: 70 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25876 NET REACTION COORDINATE UP TO THIS POINT = 18.12127 # OF POINTS ALONG THE PATH = 95 # 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 -1.462461 0.722890 1.682491 2 6 0 -1.510694 -0.724539 1.715745 3 6 0 -2.173774 -1.409221 0.770673 4 6 0 -2.877399 -0.757906 -0.359825 5 6 0 -2.980291 0.758274 -0.284894 6 6 0 -2.135292 1.408441 0.744899 7 8 0 2.306019 -0.000032 0.207987 8 6 0 1.078714 -0.673586 -1.687133 9 6 0 1.082222 0.675090 -1.688837 10 6 0 1.847805 -1.136144 -0.488607 11 8 0 2.139276 -2.223183 -0.026260 12 6 0 1.852340 1.136560 -0.490558 13 8 0 2.146463 2.223322 -0.029117 14 1 0 0.624382 -1.379560 -2.382694 15 1 0 0.632368 1.381787 -2.386566 16 1 0 -2.345862 -1.047642 -1.309399 17 1 0 -3.913818 -1.189247 -0.433190 18 1 0 -2.723105 1.191874 -1.290362 19 1 0 -4.049940 1.045915 -0.079780 20 1 0 -2.216812 -2.509415 0.782765 21 1 0 -0.986290 -1.230634 2.540333 22 1 0 -0.857258 1.228113 2.450414 23 1 0 -2.111868 2.508790 0.710964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448613 0.000000 3 C 2.425545 1.342246 0.000000 4 C 2.892379 2.485354 1.482338 0.000000 5 C 2.485088 2.891540 2.542189 1.521513 0.000000 6 C 1.342297 2.425339 2.818042 2.542478 1.482299 7 O 4.110744 4.167198 4.729796 5.269213 5.363117 8 C 4.445456 4.276354 4.142541 4.173690 4.526811 9 C 4.224163 4.502594 4.582036 4.415694 4.299068 10 C 4.373504 4.038329 4.222968 4.742068 5.190456 11 O 4.956984 4.313096 4.460945 5.236921 5.930088 12 C 3.985119 4.431868 4.927605 5.096717 4.851775 13 O 4.266759 5.010910 5.700831 5.851178 5.338107 14 H 5.030004 4.667419 4.215956 4.091568 4.686659 15 H 4.623817 5.085103 5.062837 4.583059 4.225766 16 H 3.587002 3.154901 2.118267 1.126131 2.171047 17 H 3.760522 3.257128 2.127306 1.124990 2.164787 18 H 3.262978 3.765536 3.363826 2.165952 1.124776 19 H 3.147219 3.578573 3.204834 2.169573 1.126481 20 H 3.438946 2.134207 1.101103 2.193097 3.521447 21 H 2.186066 1.100489 2.138622 3.494378 3.989197 22 H 1.100558 2.186222 3.392679 3.990324 3.494270 23 H 2.134253 3.438809 3.918955 3.521921 2.193216 6 7 8 9 10 6 C 0.000000 7 O 4.690129 0.000000 8 C 4.536458 2.356147 0.000000 9 C 4.100399 2.356143 1.348682 0.000000 10 C 4.884825 1.409238 1.497306 2.303744 0.000000 11 O 5.661741 2.241668 2.506899 3.504499 1.216706 12 C 4.183477 1.409125 2.303675 1.497300 2.272710 13 O 4.426800 2.241647 3.504452 2.506851 3.403872 14 H 5.017030 3.382696 1.090240 2.216448 2.267947 15 H 4.179321 3.382638 2.216527 1.090237 3.379277 16 H 3.208866 5.003993 3.465591 3.855327 4.274153 17 H 3.361403 6.364881 5.173361 5.478396 5.762135 18 H 2.129486 5.381243 4.253375 3.860876 5.191888 19 H 2.115986 6.447870 5.642992 5.391259 6.301740 20 H 3.918887 5.204169 4.509009 5.208985 4.474749 21 H 3.392419 4.218236 4.737722 5.079016 4.149157 22 H 2.138848 4.067326 4.948104 4.604434 4.641651 23 H 1.101122 5.105380 5.104724 4.395875 5.513940 11 12 13 14 15 11 O 0.000000 12 C 3.403789 0.000000 13 O 4.446513 1.216753 0.000000 14 H 2.925643 3.379189 4.564737 0.000000 15 H 4.564825 2.267888 2.925445 2.761362 0.000000 16 H 4.810905 4.802722 5.702571 3.175607 3.991525 17 H 6.154232 6.217817 6.966772 4.942879 5.576173 18 H 6.074810 4.645153 5.134911 4.360176 3.535099 19 H 6.999733 5.917252 6.307477 5.747663 5.230496 20 H 4.439815 5.610035 6.488153 4.401033 5.770957 21 H 4.164338 4.779930 5.324099 5.181953 5.806817 22 H 5.198516 3.999952 4.020056 5.688071 5.063494 23 H 6.403694 4.363670 4.331581 5.672483 4.289016 16 17 18 19 20 16 H 0.000000 17 H 1.801744 0.000000 18 H 2.271147 2.796834 0.000000 19 H 2.966282 2.267019 1.802028 0.000000 20 H 2.555502 2.470065 4.272439 4.092031 0.000000 21 H 4.086852 4.173005 4.853792 4.629645 2.497701 22 H 4.640172 4.847820 4.180443 4.077781 4.312605 23 H 4.096930 4.269847 2.472486 2.553704 5.019816 21 22 23 21 H 0.000000 22 H 2.463772 0.000000 23 H 4.312401 2.497972 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): 1.1077775 0.5271603 0.4595160 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 433.3699145090 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=899243. SCF Done: E(RAM1) = -0.940305289989E-01 A.U. after 12 cycles Convg = 0.2765D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.24D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.55D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=4.18D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.11D-04 Max=9.06D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.28D-04 Max=1.70D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.55D-05 Max=1.87D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.14D-06 Max=4.95D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.78D-07 Max=9.26D-06 LinEq1: Iter= 8 NonCon= 8 RMS=1.06D-07 Max=8.22D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.18D-08 Max=8.35D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.64D-09 Max=2.01D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.24 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 -0.000029789 -0.000016775 -0.000045698 2 6 -0.000187093 0.000024856 0.000072820 3 6 -0.000237527 0.000003863 0.000034476 4 6 -0.000069656 0.000033475 -0.000137251 5 6 -0.000419450 0.000002075 0.000119325 6 6 -0.000146115 -0.000012391 -0.000079119 7 8 0.000121635 0.000000009 -0.000023159 8 6 0.000154103 0.000001396 -0.000054929 9 6 0.000163546 0.000001984 -0.000059504 10 6 0.000111029 0.000000415 -0.000029955 11 8 0.000123952 0.000001069 -0.000026105 12 6 0.000124225 -0.000000068 -0.000035659 13 8 0.000153106 -0.000000747 -0.000038011 14 1 0.000014737 0.000000423 -0.000005316 15 1 0.000016167 -0.000000449 -0.000005597 16 1 -0.000056106 0.000080978 0.000153912 17 1 0.000165509 0.000059947 -0.000030600 18 1 -0.000125501 -0.000078062 0.000215025 19 1 0.000192983 -0.000092442 0.000013041 20 1 -0.000028842 0.000018167 0.000011291 21 1 -0.000030975 0.000010965 0.000002422 22 1 -0.000007572 -0.000019809 -0.000038272 23 1 -0.000002366 -0.000018879 -0.000013140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419450 RMS 0.000098726 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 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: 71 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 18.38010 # OF POINTS ALONG THE PATH = 96 # 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 -1.464021 0.722795 1.679582 2 6 0 -1.520615 -0.724307 1.719046 3 6 0 -2.184647 -1.409172 0.774687 4 6 0 -2.877572 -0.756993 -0.362093 5 6 0 -2.998020 0.757102 -0.274306 6 6 0 -2.139799 1.408336 0.744003 7 8 0 2.310758 -0.000043 0.207166 8 6 0 1.086383 -0.673495 -1.689883 9 6 0 1.090382 0.675179 -1.691825 10 6 0 1.853438 -1.136128 -0.490080 11 8 0 2.144014 -2.223177 -0.027213 12 6 0 1.858664 1.136579 -0.492340 13 8 0 2.152366 2.223317 -0.030570 14 1 0 0.632932 -1.379425 -2.386069 15 1 0 0.641971 1.381920 -2.390444 16 1 0 -2.326174 -1.032259 -1.304718 17 1 0 -3.907845 -1.198277 -0.457358 18 1 0 -2.767332 1.200484 -1.281778 19 1 0 -4.066496 1.030135 -0.044186 20 1 0 -2.233913 -2.508982 0.790586 21 1 0 -1.001848 -1.229745 2.547562 22 1 0 -0.850287 1.227513 2.441020 23 1 0 -2.111133 2.508331 0.705298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448745 0.000000 3 C 2.425576 1.342309 0.000000 4 C 2.890733 2.484661 1.482482 0.000000 5 C 2.484353 2.889766 2.540611 1.521413 0.000000 6 C 1.342367 2.425337 2.818032 2.540946 1.482432 7 O 4.115757 4.182076 4.745143 5.274068 5.384070 8 C 4.450560 4.291832 4.161125 4.181260 4.553330 9 C 4.230086 4.517733 4.599349 4.423117 4.327944 10 C 4.378191 4.053896 4.240320 4.747902 5.212247 11 O 4.960828 4.327302 4.476935 5.241962 5.948414 12 C 3.991077 4.446645 4.943134 5.102403 4.876364 13 O 4.272522 5.023986 5.714289 5.855974 5.360566 14 H 5.034487 4.681764 4.234385 4.099700 4.712547 15 H 4.629770 5.099106 5.079176 4.590898 4.256522 16 H 3.567852 3.144345 2.118022 1.126212 2.171391 17 H 3.772175 3.265004 2.128808 1.124841 2.164439 18 H 3.270545 3.776780 3.373259 2.165569 1.124636 19 H 3.136672 3.559292 3.187809 2.169892 1.126562 20 H 3.439103 2.134455 1.101027 2.193725 3.519255 21 H 2.186185 1.100466 2.138760 3.493985 3.986879 22 H 1.100544 2.186363 3.392534 3.988181 3.493857 23 H 2.134508 3.438945 3.918808 3.519815 2.193854 6 7 8 9 10 6 C 0.000000 7 O 4.698849 0.000000 8 C 4.545995 2.356146 0.000000 9 C 4.111550 2.356142 1.348682 0.000000 10 C 4.893178 1.409248 1.497307 2.303753 0.000000 11 O 5.668660 2.241665 2.506904 3.504503 1.216699 12 C 4.194055 1.409116 2.303671 1.497301 2.272714 13 O 4.436985 2.241638 3.504449 2.506852 3.403877 14 H 5.025634 3.382700 1.090243 2.216447 2.267951 15 H 4.190907 3.382639 2.216533 1.090240 3.379290 16 H 3.191942 4.985218 3.452913 3.839017 4.259528 17 H 3.371007 6.367760 5.170766 5.478687 5.761711 18 H 2.130913 5.426344 4.304586 3.914848 5.238134 19 H 2.115761 6.464813 5.671229 5.425320 6.319583 20 H 3.918725 5.223905 4.532780 5.229931 4.497918 21 H 3.392230 4.238275 4.756686 5.096917 4.169975 22 H 2.139019 4.060689 4.942558 4.599094 4.635544 23 H 1.101049 5.108149 5.107349 4.399584 5.516233 11 12 13 14 15 11 O 0.000000 12 C 3.403782 0.000000 13 O 4.446504 1.216755 0.000000 14 H 2.925660 3.379188 4.564736 0.000000 15 H 4.564835 2.267892 2.925449 2.761364 0.000000 16 H 4.799259 4.782958 5.681509 3.169567 3.977053 17 H 6.153083 6.221367 6.972489 4.936739 5.576295 18 H 6.116919 4.693308 5.178333 4.408762 3.589625 19 H 7.011046 5.943038 6.332307 5.777111 5.272414 20 H 4.462815 5.628961 6.504490 4.425588 5.790404 21 H 4.184832 4.798231 5.340362 5.199579 5.822958 22 H 5.192810 3.993906 4.014512 5.683032 5.059024 23 H 6.405468 4.367531 4.335914 5.674600 4.293251 16 17 18 19 20 16 H 0.000000 17 H 1.802016 0.000000 18 H 2.276024 2.781095 0.000000 19 H 2.978444 2.271937 1.802354 0.000000 20 H 2.565058 2.465231 4.282448 4.071923 0.000000 21 H 4.078346 4.180354 4.866908 4.606114 2.498279 22 H 4.616856 4.861451 4.187483 4.069301 4.312742 23 H 4.077031 4.280057 2.467698 2.563248 5.019540 21 22 23 21 H 0.000000 22 H 2.464231 0.000000 23 H 4.312501 2.498591 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): 1.1082535 0.5243239 0.4573451 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 433.0825477827 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=899243. SCF Done: E(RAM1) = -0.940874280849E-01 A.U. after 12 cycles Convg = 0.2741D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.25D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.54D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=4.19D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.10D-04 Max=9.10D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.29D-04 Max=1.69D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.56D-05 Max=1.87D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.15D-06 Max=4.94D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.79D-07 Max=9.32D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.07D-07 Max=8.25D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.20D-08 Max=9.49D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.74D-09 Max=2.25D-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 -0.000023219 -0.000018838 -0.000050143 2 6 -0.000181660 0.000027419 0.000070627 3 6 -0.000232972 0.000004397 0.000024627 4 6 -0.000063495 0.000038112 -0.000149913 5 6 -0.000420843 -0.000001257 0.000114588 6 6 -0.000147305 -0.000013612 -0.000086526 7 8 0.000119489 0.000000025 -0.000022598 8 6 0.000143339 0.000001473 -0.000049308 9 6 0.000153183 0.000001841 -0.000054087 10 6 0.000105712 0.000000336 -0.000027384 11 8 0.000118721 0.000000957 -0.000023888 12 6 0.000119642 -0.000000005 -0.000033596 13 8 0.000150094 -0.000000597 -0.000037265 14 1 0.000013463 0.000000339 -0.000004775 15 1 0.000015000 -0.000000330 -0.000005145 16 1 -0.000067890 0.000085150 0.000168308 17 1 0.000181350 0.000069026 -0.000026548 18 1 -0.000124181 -0.000088309 0.000233286 19 1 0.000213389 -0.000096245 0.000003471 20 1 -0.000028711 0.000020155 0.000010568 21 1 -0.000031687 0.000012492 0.000000824 22 1 -0.000008996 -0.000021871 -0.000041047 23 1 -0.000002424 -0.000020658 -0.000014076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420843 RMS 0.000100113 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 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: 72 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25888 NET REACTION COORDINATE UP TO THIS POINT = 18.63898 # OF POINTS ALONG THE PATH = 97 # 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 -1.465479 0.722672 1.676421 2 6 0 -1.530504 -0.724043 1.722206 3 6 0 -2.195431 -1.409109 0.778517 4 6 0 -2.877520 -0.755897 -0.364419 5 6 0 -3.015735 0.755740 -0.263519 6 6 0 -2.144371 1.408217 0.742985 7 8 0 2.315576 -0.000054 0.206316 8 6 0 1.093774 -0.673404 -1.692427 9 6 0 1.098295 0.675269 -1.694623 10 6 0 1.858994 -1.136111 -0.491479 11 8 0 2.148719 -2.223171 -0.028120 12 6 0 1.864973 1.136599 -0.494083 13 8 0 2.158364 2.223312 -0.032054 14 1 0 0.641059 -1.379289 -2.389141 15 1 0 0.651201 1.382052 -2.394051 16 1 0 -2.306468 -1.016149 -1.299634 17 1 0 -3.901107 -1.206875 -0.481705 18 1 0 -2.811899 1.208651 -1.272354 19 1 0 -4.082342 1.013629 -0.008388 20 1 0 -2.251050 -2.508465 0.798194 21 1 0 -1.017487 -1.228711 2.554725 22 1 0 -0.843083 1.226779 2.431173 23 1 0 -2.110524 2.507794 0.699355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448898 0.000000 3 C 2.425603 1.342383 0.000000 4 C 2.888780 2.483842 1.482645 0.000000 5 C 2.483497 2.887694 2.538762 1.521292 0.000000 6 C 1.342449 2.425332 2.818013 2.539141 1.482583 7 O 4.120670 4.196953 4.760466 5.278758 5.405076 8 C 4.455103 4.306869 4.179198 4.188268 4.579552 9 C 4.235460 4.532480 4.616241 4.429987 4.356578 10 C 4.382577 4.069263 4.257438 4.753449 5.233933 11 O 4.964461 4.341395 4.492772 5.246815 5.966650 12 C 3.996791 4.461299 4.958530 5.107798 4.900972 13 O 4.278206 5.037070 5.727743 5.860570 5.383182 14 H 5.038307 4.695553 4.252132 4.107131 4.738013 15 H 4.635069 5.112636 5.095006 4.598055 4.286940 16 H 3.547910 3.133523 2.117891 1.126260 2.171678 17 H 3.783245 3.272630 2.130350 1.124663 2.164104 18 H 3.277849 3.787435 3.382125 2.165202 1.124466 19 H 3.125893 3.539256 3.170065 2.170156 1.126609 20 H 3.439280 2.134748 1.100938 2.194454 3.516677 21 H 2.186323 1.100438 2.138927 3.493519 3.984161 22 H 1.100523 2.186524 3.392347 3.985633 3.493374 23 H 2.134808 3.439101 3.918623 3.517325 2.194591 6 7 8 9 10 6 C 0.000000 7 O 4.707692 0.000000 8 C 4.555212 2.356146 0.000000 9 C 4.122381 2.356142 1.348683 0.000000 10 C 4.901472 1.409259 1.497309 2.303761 0.000000 11 O 5.675579 2.241662 2.506910 3.504508 1.216692 12 C 4.204634 1.409107 2.303667 1.497303 2.272719 13 O 4.447313 2.241627 3.504448 2.506855 3.403883 14 H 5.033788 3.382705 1.090246 2.216446 2.267956 15 H 4.202012 3.382642 2.216539 1.090245 3.379303 16 H 3.174291 4.966248 3.439972 3.822214 4.244829 17 H 3.380044 6.370003 5.167135 5.477924 5.760544 18 H 2.132372 5.471602 4.355786 3.968932 5.284402 19 H 2.115654 6.481281 5.698618 5.458651 6.336736 20 H 3.918524 5.243712 4.556149 5.250563 4.520959 21 H 3.391999 4.258395 4.775362 5.114551 4.190713 22 H 2.139217 4.053669 4.936212 4.592962 4.628862 23 H 1.100963 5.111042 5.109616 4.402931 5.518442 11 12 13 14 15 11 O 0.000000 12 C 3.403775 0.000000 13 O 4.446495 1.216756 0.000000 14 H 2.925679 3.379187 4.564736 0.000000 15 H 4.564845 2.267899 2.925455 2.761364 0.000000 16 H 4.787728 4.762788 5.659999 3.163354 3.961934 17 H 6.151340 6.224123 6.977504 4.929433 5.575224 18 H 6.158997 4.741732 5.222202 4.457305 3.644357 19 H 7.021637 5.968381 6.356910 5.805563 5.313526 20 H 4.485773 5.647842 6.520887 4.449544 5.809442 21 H 4.205342 4.816482 5.356670 5.216825 5.838748 22 H 5.186632 3.987333 4.008647 5.677121 5.053690 23 H 6.407215 4.371390 4.340426 5.676217 4.296928 16 17 18 19 20 16 H 0.000000 17 H 1.802293 0.000000 18 H 2.281653 2.765188 0.000000 19 H 2.990158 2.277612 1.802684 0.000000 20 H 2.575065 2.460683 4.291698 4.050846 0.000000 21 H 4.069734 4.187558 4.879260 4.581590 2.498970 22 H 4.592509 4.874324 4.194362 4.060749 4.312892 23 H 4.056172 4.289506 2.463197 2.573226 5.019201 21 22 23 21 H 0.000000 22 H 2.464774 0.000000 23 H 4.312609 2.499320 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): 1.1088392 0.5215467 0.4552097 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 432.8056253981 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=899243. SCF Done: E(RAM1) = -0.941423550274E-01 A.U. after 12 cycles Convg = 0.2564D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.26D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.54D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=4.19D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.09D-04 Max=9.13D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.30D-04 Max=1.69D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.57D-05 Max=1.86D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.16D-06 Max=4.93D-05 LinEq1: Iter= 7 NonCon= 45 RMS=7.80D-07 Max=9.37D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.08D-07 Max=8.89D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.23D-08 Max=1.06D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.84D-09 Max=2.46D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.28 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 -0.000023212 -0.000019056 -0.000049986 2 6 -0.000171019 0.000028096 0.000064716 3 6 -0.000220592 0.000004643 0.000016153 4 6 -0.000064984 0.000041649 -0.000148571 5 6 -0.000406512 -0.000003887 0.000106901 6 6 -0.000149610 -0.000014421 -0.000085175 7 8 0.000117475 0.000000044 -0.000022308 8 6 0.000133073 0.000001474 -0.000043925 9 6 0.000142977 0.000001668 -0.000048763 10 6 0.000100700 0.000000269 -0.000025045 11 8 0.000113914 0.000000887 -0.000021942 12 6 0.000115082 0.000000022 -0.000031647 13 8 0.000147148 -0.000000490 -0.000036715 14 1 0.000012293 0.000000277 -0.000004233 15 1 0.000013884 -0.000000257 -0.000004655 16 1 -0.000076403 0.000083015 0.000170544 17 1 0.000182702 0.000073233 -0.000019765 18 1 -0.000115332 -0.000093514 0.000238057 19 1 0.000220409 -0.000093517 -0.000006896 20 1 -0.000027253 0.000020663 0.000009349 21 1 -0.000030512 0.000013001 -0.000000622 22 1 -0.000010902 -0.000022775 -0.000041622 23 1 -0.000003324 -0.000021024 -0.000013848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000406512 RMS 0.000097962 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 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: 73 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25890 NET REACTION COORDINATE UP TO THIS POINT = 18.89787 # OF POINTS ALONG THE PATH = 98 # 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 -1.467240 0.722530 1.673189 2 6 0 -1.540373 -0.723755 1.725139 3 6 0 -2.206210 -1.409035 0.782131 4 6 0 -2.877971 -0.754664 -0.366472 5 6 0 -3.033497 0.754235 -0.252668 6 6 0 -2.149462 1.408088 0.742068 7 8 0 2.320678 -0.000066 0.205399 8 6 0 1.101177 -0.673312 -1.694857 9 6 0 1.106251 0.675359 -1.697328 10 6 0 1.864702 -1.136094 -0.492859 11 8 0 2.153592 -2.223163 -0.029020 12 6 0 1.871511 1.136618 -0.495856 13 8 0 2.164702 2.223306 -0.033635 14 1 0 0.649089 -1.379153 -2.392030 15 1 0 0.660386 1.382182 -2.397506 16 1 0 -2.288403 -0.999934 -1.294228 17 1 0 -3.894620 -1.214752 -0.504854 18 1 0 -2.855947 1.216083 -1.262202 19 1 0 -4.097596 0.997020 0.026639 20 1 0 -2.268013 -2.507891 0.805389 21 1 0 -1.032858 -1.227571 2.561492 22 1 0 -0.836293 1.225953 2.421230 23 1 0 -2.110748 2.507204 0.693570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449065 0.000000 3 C 2.425620 1.342464 0.000000 4 C 2.886604 2.482933 1.482820 0.000000 5 C 2.482558 2.885411 2.536721 1.521157 0.000000 6 C 1.342537 2.425320 2.817980 2.537141 1.482748 7 O 4.126122 4.212013 4.776038 5.284166 5.426416 8 C 4.459695 4.321655 4.197091 4.195812 4.605793 9 C 4.240928 4.547024 4.633014 4.437360 4.385291 10 C 4.387265 4.084615 4.274626 4.759665 5.255796 11 O 4.968405 4.355534 4.508730 5.252331 5.985049 12 C 4.002935 4.476021 4.974075 5.113831 4.925898 13 O 4.284458 5.050350 5.741450 5.865802 5.406239 14 H 5.042016 4.708967 4.269535 4.114975 4.763366 15 H 4.640312 5.125867 5.110613 4.605560 4.317340 16 H 3.527996 3.122883 2.117873 1.126267 2.171894 17 H 3.793298 3.279699 2.131855 1.124458 2.163802 18 H 3.284604 3.797093 3.390089 2.164870 1.124271 19 H 3.115324 3.519284 3.152334 2.170351 1.126616 20 H 3.439467 2.135073 1.100838 2.195248 3.513818 21 H 2.186473 1.100404 2.139114 3.493002 3.981157 22 H 1.100497 2.186695 3.392120 3.982785 3.492844 23 H 2.135138 3.439267 3.918403 3.514556 2.195389 6 7 8 9 10 6 C 0.000000 7 O 4.717316 0.000000 8 C 4.564810 2.356145 0.000000 9 C 4.133668 2.356142 1.348684 0.000000 10 C 4.910339 1.409269 1.497310 2.303770 0.000000 11 O 5.683031 2.241659 2.506916 3.504513 1.216686 12 C 4.215967 1.409099 2.303664 1.497304 2.272725 13 O 4.458510 2.241617 3.504446 2.506857 3.403888 14 H 5.042139 3.382711 1.090250 2.216445 2.267960 15 H 4.213412 3.382646 2.216545 1.090249 3.379315 16 H 3.156640 4.948964 3.428766 3.806937 4.231904 17 H 3.388168 6.372587 5.164035 5.477520 5.759872 18 H 2.133795 5.516369 4.406340 4.022528 5.330024 19 H 2.115666 6.497721 5.725452 5.491408 6.353665 20 H 3.918285 5.263579 4.579121 5.270895 4.543854 21 H 3.391727 4.278335 4.793518 5.131713 4.211091 22 H 2.139433 4.047159 4.929825 4.586846 4.622398 23 H 1.100866 5.114905 5.112409 4.406941 5.521362 11 12 13 14 15 11 O 0.000000 12 C 3.403768 0.000000 13 O 4.446485 1.216757 0.000000 14 H 2.925696 3.379186 4.564737 0.000000 15 H 4.564856 2.267906 2.925465 2.761364 0.000000 16 H 4.777903 4.744169 5.639904 3.158771 3.948045 17 H 6.150137 6.227142 6.982670 4.922779 5.574431 18 H 6.200374 4.789829 5.266004 4.505223 3.698798 19 H 7.032071 5.993558 6.381519 5.833282 5.353805 20 H 4.508647 5.666688 6.537365 4.472921 5.828099 21 H 4.225567 4.834473 5.372860 5.233479 5.854020 22 H 5.180689 3.981153 4.003379 5.671015 5.048235 23 H 6.409610 4.376257 4.346136 5.678151 4.301117 16 17 18 19 20 16 H 0.000000 17 H 1.802552 0.000000 18 H 2.287764 2.749796 0.000000 19 H 3.000949 2.283773 1.802995 0.000000 20 H 2.585100 2.456583 4.299835 4.029669 0.000000 21 H 4.061378 4.194321 4.890372 4.557073 2.499745 22 H 4.568131 4.885936 4.200806 4.052478 4.313044 23 H 4.035210 4.297834 2.459138 2.583219 5.018806 21 22 23 21 H 0.000000 22 H 2.465378 0.000000 23 H 4.312717 2.500130 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): 1.1095197 0.5187161 0.4530237 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 432.5256560414 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=899243. SCF Done: E(RAM1) = -0.941933162675E-01 A.U. after 12 cycles Convg = 0.2530D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.27D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.53D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.96D-03 Max=4.20D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.08D-04 Max=9.16D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.30D-04 Max=1.68D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.58D-05 Max=1.85D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.17D-06 Max=4.92D-05 LinEq1: Iter= 7 NonCon= 45 RMS=7.82D-07 Max=9.43D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.09D-07 Max=9.61D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.25D-08 Max=1.15D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.93D-09 Max=2.64D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.30 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 -0.000029764 -0.000016781 -0.000045125 2 6 -0.000154317 0.000026315 0.000054522 3 6 -0.000199698 0.000004478 0.000010429 4 6 -0.000075000 0.000043459 -0.000131601 5 6 -0.000374982 -0.000004605 0.000095990 6 6 -0.000151701 -0.000014761 -0.000074543 7 8 0.000115351 0.000000075 -0.000022100 8 6 0.000123379 0.000001397 -0.000038816 9 6 0.000132897 0.000001448 -0.000043519 10 6 0.000095943 0.000000209 -0.000022856 11 8 0.000109419 0.000000863 -0.000020172 12 6 0.000110374 0.000000005 -0.000029687 13 8 0.000143908 -0.000000410 -0.000036132 14 1 0.000011235 0.000000227 -0.000003706 15 1 0.000012804 -0.000000224 -0.000004132 16 1 -0.000079012 0.000074145 0.000158021 17 1 0.000166779 0.000070794 -0.000011530 18 1 -0.000099726 -0.000092136 0.000226939 19 1 0.000211467 -0.000084022 -0.000016206 20 1 -0.000024306 0.000019249 0.000007757 21 1 -0.000027015 0.000012071 -0.000001553 22 1 -0.000013055 -0.000022183 -0.000039673 23 1 -0.000004978 -0.000019613 -0.000012308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374982 RMS 0.000091532 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 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: 74 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25885 NET REACTION COORDINATE UP TO THIS POINT = 19.15672 # OF POINTS ALONG THE PATH = 99 # 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 -1.469777 0.722391 1.670117 2 6 0 -1.550145 -0.723464 1.727693 3 6 0 -2.217039 -1.408960 0.785473 4 6 0 -2.879880 -0.753388 -0.367840 5 6 0 -3.051349 0.752680 -0.241971 6 6 0 -2.155606 1.407961 0.741530 7 8 0 2.326309 -0.000078 0.204372 8 6 0 1.108909 -0.673221 -1.697267 9 6 0 1.114569 0.675448 -1.700032 10 6 0 1.870828 -1.136077 -0.494277 11 8 0 2.158866 -2.223155 -0.029948 12 6 0 1.878560 1.136638 -0.497724 13 8 0 2.171667 2.223298 -0.035383 14 1 0 0.657378 -1.379020 -2.394849 15 1 0 0.669874 1.382310 -2.400921 16 1 0 -2.274133 -0.984535 -1.288725 17 1 0 -3.889823 -1.221597 -0.524995 18 1 0 -2.898294 1.222475 -1.251609 19 1 0 -4.112476 0.981231 0.059607 20 1 0 -2.284427 -2.507311 0.811901 21 1 0 -1.047347 -1.226407 2.567364 22 1 0 -0.830728 1.225118 2.411673 23 1 0 -2.112669 2.506611 0.688532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449231 0.000000 3 C 2.425625 1.342547 0.000000 4 C 2.884369 2.482005 1.482992 0.000000 5 C 2.481606 2.883087 2.534640 1.521014 0.000000 6 C 1.342625 2.425298 2.817933 2.535094 1.482910 7 O 4.132872 4.227374 4.792144 5.291437 5.448400 8 C 4.465045 4.336294 4.215120 4.205263 4.632367 9 C 4.247229 4.561465 4.649958 4.446564 4.414383 10 C 4.392965 4.100056 4.292189 4.767773 5.278151 11 O 4.973280 4.369799 4.525083 5.259596 6.003906 12 C 4.010298 4.490933 4.990050 5.121701 4.951447 13 O 4.292035 5.063964 5.755679 5.872760 5.430035 14 H 5.046253 4.722104 4.286913 4.124606 4.788912 15 H 4.646176 5.138894 5.126262 4.614692 4.347988 16 H 3.509321 3.113052 2.117945 1.126227 2.172020 17 H 3.801872 3.285853 2.133222 1.124234 2.163541 18 H 3.290475 3.805315 3.396801 2.164583 1.124056 19 H 3.105576 3.500576 3.135693 2.170462 1.126577 20 H 3.439647 2.135406 1.100734 2.196042 3.510891 21 H 2.186622 1.100366 2.139309 3.492471 3.978087 22 H 1.100465 2.186862 3.391866 3.979850 3.492304 23 H 2.135476 3.439429 3.918161 3.511713 2.196185 6 7 8 9 10 6 C 0.000000 7 O 4.728495 0.000000 8 C 4.575599 2.356144 0.000000 9 C 4.146305 2.356141 1.348684 0.000000 10 C 4.920520 1.409279 1.497311 2.303778 0.000000 11 O 5.691647 2.241655 2.506922 3.504517 1.216679 12 C 4.228931 1.409092 2.303662 1.497305 2.272731 13 O 4.471427 2.241606 3.504445 2.506860 3.403893 14 H 5.051437 3.382715 1.090253 2.216446 2.267963 15 H 4.225990 3.382650 2.216549 1.090254 3.379327 16 H 3.140067 4.935844 3.421811 3.795790 4.223129 17 H 3.395021 6.376863 5.163550 5.479364 5.761368 18 H 2.135086 5.559765 4.455328 4.074726 5.374090 19 H 2.115764 6.514743 5.752102 5.523752 6.371005 20 H 3.918023 5.283389 4.601579 5.290835 4.566457 21 H 3.391431 4.297577 4.810668 5.147971 4.230550 22 H 2.139652 4.042297 4.924355 4.581751 4.617163 23 H 1.100765 5.120783 5.116828 4.412874 5.525980 11 12 13 14 15 11 O 0.000000 12 C 3.403763 0.000000 13 O 4.446475 1.216758 0.000000 14 H 2.925712 3.379187 4.564739 0.000000 15 H 4.564865 2.267914 2.925476 2.761365 0.000000 16 H 4.771811 4.729685 5.623717 3.157988 3.937780 17 H 6.151002 6.231874 6.989183 4.919164 5.575864 18 H 6.240168 4.836739 5.308988 4.551657 3.752105 19 H 7.043141 6.018910 6.406419 5.860601 5.393138 20 H 4.531259 5.685415 6.553879 4.495610 5.846304 21 H 4.244919 4.851771 5.388581 5.249089 5.868400 22 H 5.175884 3.976514 3.999853 5.665567 5.043568 23 H 6.413494 4.383370 4.354291 5.681419 4.307124 16 17 18 19 20 16 H 0.000000 17 H 1.802757 0.000000 18 H 2.293872 2.735797 0.000000 19 H 3.010272 2.289931 1.803254 0.000000 20 H 2.594529 2.453090 4.306531 4.009693 0.000000 21 H 4.053755 4.200284 4.899754 4.534041 2.500547 22 H 4.545210 4.895763 4.206480 4.044943 4.313183 23 H 4.015434 4.304701 2.455678 2.592597 5.018380 21 22 23 21 H 0.000000 22 H 2.465997 0.000000 23 H 4.312812 2.500962 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): 1.1102703 0.5157068 0.4506895 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 432.2267346291 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=899243. SCF Done: E(RAM1) = -0.942386127880E-01 A.U. after 11 cycles Convg = 0.9849D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.27D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.53D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.96D-03 Max=4.20D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.07D-04 Max=9.20D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.31D-04 Max=1.67D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.60D-05 Max=1.84D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.18D-06 Max=4.90D-05 LinEq1: Iter= 7 NonCon= 45 RMS=7.83D-07 Max=9.49D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.10D-07 Max=1.02D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.27D-08 Max=1.22D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.00D-09 Max=2.78D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.31 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 -0.000041545 -0.000011460 -0.000036835 2 6 -0.000132337 0.000021496 0.000040194 3 6 -0.000171267 0.000003867 0.000009463 4 6 -0.000091391 0.000042637 -0.000098421 5 6 -0.000326817 -0.000002780 0.000084135 6 6 -0.000150704 -0.000014502 -0.000054862 7 8 0.000112850 0.000000140 -0.000021728 8 6 0.000114421 0.000001222 -0.000034064 9 6 0.000123032 0.000001169 -0.000038417 10 6 0.000091416 0.000000141 -0.000020779 11 8 0.000105191 0.000000886 -0.000018491 12 6 0.000105349 -0.000000044 -0.000027585 13 8 0.000139934 -0.000000354 -0.000035222 14 1 0.000010307 0.000000183 -0.000003216 15 1 0.000011763 -0.000000224 -0.000003597 16 1 -0.000071818 0.000058609 0.000128029 17 1 0.000131032 0.000059454 -0.000004114 18 1 -0.000079036 -0.000081768 0.000196398 19 1 0.000182423 -0.000067844 -0.000021162 20 1 -0.000020033 0.000015454 0.000006071 21 1 -0.000021131 0.000009324 -0.000001448 22 1 -0.000014646 -0.000019584 -0.000034864 23 1 -0.000006990 -0.000016020 -0.000009486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326817 RMS 0.000080587 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 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: 75 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25866 NET REACTION COORDINATE UP TO THIS POINT = 19.41538 # OF POINTS ALONG THE PATH = 100 # 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 -1.473553 0.722287 1.667483 2 6 0 -1.559548 -0.723201 1.729627 3 6 0 -2.227843 -1.408897 0.788440 4 6 0 -2.884376 -0.752217 -0.368037 5 6 0 -3.069153 0.751235 -0.231818 6 6 0 -2.163296 1.407853 0.741684 7 8 0 2.332674 -0.000090 0.203209 8 6 0 1.117234 -0.673137 -1.699716 9 6 0 1.123496 0.675530 -1.702788 10 6 0 1.877599 -1.136060 -0.495768 11 8 0 2.164751 -2.223147 -0.030925 12 6 0 1.886340 1.136657 -0.499728 13 8 0 2.179485 2.223288 -0.037345 14 1 0 0.666230 -1.378899 -2.397680 15 1 0 0.679922 1.382426 -2.404360 16 1 0 -2.266304 -0.971284 -1.283564 17 1 0 -3.888576 -1.227059 -0.539805 18 1 0 -2.937145 1.227495 -1.241150 19 1 0 -4.127178 0.967608 0.088738 20 1 0 -2.299633 -2.506811 0.817352 21 1 0 -1.059946 -1.225363 2.571622 22 1 0 -0.827333 1.224410 2.403157 23 1 0 -2.117205 2.506097 0.684989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449377 0.000000 3 C 2.425616 1.342620 0.000000 4 C 2.882347 2.481170 1.483140 0.000000 5 C 2.480750 2.880996 2.532765 1.520877 0.000000 6 C 1.342703 2.425271 2.817878 2.533247 1.483048 7 O 4.141653 4.242904 4.808903 5.301852 5.471150 8 C 4.471847 4.350639 4.233415 4.218117 4.659335 9 C 4.255064 4.575658 4.667175 4.459042 4.443849 10 C 4.400378 4.115436 4.310253 4.779127 5.301123 11 O 4.979701 4.384037 4.541942 5.269816 6.023376 12 C 4.019625 4.505911 5.006568 5.132730 4.977674 13 O 4.301642 5.077830 5.770548 5.882659 5.454628 14 H 5.051654 4.734838 4.304408 4.137510 4.814719 15 H 4.653294 5.151577 5.142038 4.626828 4.378802 16 H 3.493611 3.104895 2.118062 1.126141 2.172051 17 H 3.808465 3.290679 2.134323 1.124009 2.163320 18 H 3.295069 3.811628 3.401898 2.164341 1.123833 19 H 3.097474 3.484835 3.121672 2.170483 1.126494 20 H 3.439797 2.135705 1.100638 2.196741 3.508244 21 H 2.186750 1.100328 2.139487 3.491991 3.975314 22 H 1.100429 2.187000 3.391613 3.977184 3.491811 23 H 2.135781 3.439567 3.917923 3.509135 2.196880 6 7 8 9 10 6 C 0.000000 7 O 4.741941 0.000000 8 C 4.588336 2.356143 0.000000 9 C 4.161098 2.356141 1.348685 0.000000 10 C 4.932708 1.409287 1.497312 2.303785 0.000000 11 O 5.702024 2.241651 2.506927 3.504521 1.216673 12 C 4.244314 1.409087 2.303660 1.497305 2.272737 13 O 4.486821 2.241594 3.504445 2.506865 3.403896 14 H 5.062392 3.382717 1.090256 2.216448 2.267963 15 H 4.240533 3.382655 2.216553 1.090259 3.379338 16 H 3.126105 4.929941 3.422047 3.791898 4.221339 17 H 3.400231 6.384472 5.168207 5.485730 5.767061 18 H 2.136118 5.600369 4.501186 4.123903 5.415140 19 H 2.115889 6.532934 5.778795 5.555578 6.389398 20 H 3.917768 5.302743 4.623091 5.310010 4.588301 21 H 3.391147 4.315154 4.825909 5.162499 4.248062 22 H 2.139846 4.040399 4.920934 4.578842 4.614352 23 H 1.100671 5.129768 5.124056 4.422058 5.533349 11 12 13 14 15 11 O 0.000000 12 C 3.403758 0.000000 13 O 4.446465 1.216758 0.000000 14 H 2.925722 3.379188 4.564742 0.000000 15 H 4.564874 2.267922 2.925491 2.761367 0.000000 16 H 4.771846 4.722528 5.614570 3.163410 3.934004 17 H 6.155803 6.240065 6.998480 4.921485 5.581859 18 H 6.277015 4.880980 5.349827 4.595124 3.802662 19 H 7.055749 6.044606 6.431689 5.887710 5.431005 20 H 4.553104 5.703676 6.570147 4.517185 5.863731 21 H 4.262335 4.867538 5.403130 5.262816 5.881165 22 H 5.173294 3.974729 3.999346 5.661801 5.040735 23 H 6.419769 4.394007 4.366153 5.687140 4.316322 16 17 18 19 20 16 H 0.000000 17 H 1.802876 0.000000 18 H 2.299230 2.724324 0.000000 19 H 3.017509 2.295334 1.803419 0.000000 20 H 2.602460 2.450384 4.311484 3.992791 0.000000 21 H 4.047507 4.205012 4.906895 4.514614 2.501279 22 H 4.525884 4.903257 4.210973 4.038745 4.313288 23 H 3.998701 4.309794 2.452985 2.600472 5.017972 21 22 23 21 H 0.000000 22 H 2.466551 0.000000 23 H 4.312884 2.501718 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): 1.1110495 0.5124201 0.4481277 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 431.8943904988 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=899243. SCF Done: E(RAM1) = -0.942776750140E-01 A.U. after 11 cycles Convg = 0.8830D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.28D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.53D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.96D-03 Max=4.21D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.06D-04 Max=9.24D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.32D-04 Max=1.67D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.61D-05 Max=1.84D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.19D-06 Max=4.89D-05 LinEq1: Iter= 7 NonCon= 45 RMS=7.85D-07 Max=9.54D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.11D-07 Max=1.06D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.28D-08 Max=1.28D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.04D-09 Max=2.86D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.33 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 -0.000055180 -0.000003569 -0.000028141 2 6 -0.000108245 0.000013771 0.000023193 3 6 -0.000139435 0.000003106 0.000014086 4 6 -0.000108334 0.000037804 -0.000052191 5 6 -0.000267232 0.000000836 0.000075798 6 6 -0.000143106 -0.000013498 -0.000028502 7 8 0.000109709 0.000000223 -0.000020947 8 6 0.000106437 0.000000946 -0.000029832 9 6 0.000113715 0.000000829 -0.000033657 10 6 0.000087170 0.000000056 -0.000018763 11 8 0.000101304 0.000000957 -0.000016842 12 6 0.000099959 -0.000000115 -0.000025268 13 8 0.000134740 -0.000000300 -0.000033673 14 1 0.000009511 0.000000140 -0.000002781 15 1 0.000010787 -0.000000242 -0.000003093 16 1 -0.000052588 0.000038246 0.000082092 17 1 0.000078030 0.000038778 0.000000012 18 1 -0.000056526 -0.000060885 0.000145314 19 1 0.000131346 -0.000046536 -0.000018067 20 1 -0.000015177 0.000009501 0.000004618 21 1 -0.000013792 0.000005060 -0.000000283 22 1 -0.000014408 -0.000014701 -0.000027296 23 1 -0.000008686 -0.000010409 -0.000005776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267232 RMS 0.000066609 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 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: 76 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25833 NET REACTION COORDINATE UP TO THIS POINT = 19.67372 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001394 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.051505 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04277 -19.67372 2 -0.04273 -19.41538 3 -0.04269 -19.15672 4 -0.04264 -18.89787 5 -0.04258 -18.63898 6 -0.04253 -18.38010 7 -0.04247 -18.12127 8 -0.04241 -17.86251 9 -0.04236 -17.60381 10 -0.04230 -17.34512 11 -0.04225 -17.08640 12 -0.04219 -16.82763 13 -0.04213 -16.56882 14 -0.04207 -16.30998 15 -0.04200 -16.05112 16 -0.04193 -15.79224 17 -0.04186 -15.53335 18 -0.04178 -15.27446 19 -0.04170 -15.01557 20 -0.04161 -14.75667 21 -0.04152 -14.49777 22 -0.04142 -14.23887 23 -0.04131 -13.97996 24 -0.04120 -13.72106 25 -0.04108 -13.46215 26 -0.04095 -13.20324 27 -0.04081 -12.94433 28 -0.04066 -12.68542 29 -0.04051 -12.42651 30 -0.04034 -12.16760 31 -0.04016 -11.90869 32 -0.03997 -11.64978 33 -0.03977 -11.39086 34 -0.03956 -11.13195 35 -0.03934 -10.87304 36 -0.03910 -10.61413 37 -0.03885 -10.35522 38 -0.03859 -10.09631 39 -0.03831 -9.83739 40 -0.03802 -9.57848 41 -0.03771 -9.31957 42 -0.03739 -9.06067 43 -0.03705 -8.80176 44 -0.03670 -8.54285 45 -0.03633 -8.28394 46 -0.03595 -8.02504 47 -0.03555 -7.76614 48 -0.03513 -7.50723 49 -0.03469 -7.24833 50 -0.03423 -6.98944 51 -0.03375 -6.73054 52 -0.03324 -6.47165 53 -0.03272 -6.21275 54 -0.03216 -5.95386 55 -0.03158 -5.69497 56 -0.03097 -5.43609 57 -0.03032 -5.17720 58 -0.02963 -4.91831 59 -0.02890 -4.65943 60 -0.02811 -4.40054 61 -0.02727 -4.14166 62 -0.02636 -3.88278 63 -0.02537 -3.62389 64 -0.02428 -3.36501 65 -0.02308 -3.10613 66 -0.02176 -2.84724 67 -0.02029 -2.58835 68 -0.01865 -2.32947 69 -0.01683 -2.07059 70 -0.01481 -1.81173 71 -0.01258 -1.55289 72 -0.01016 -1.29407 73 -0.00759 -1.03527 74 -0.00499 -0.77647 75 -0.00257 -0.51768 76 -0.00073 -0.25888 77 0.00000 0.00000 78 -0.00089 0.25893 79 -0.00361 0.51779 80 -0.00800 0.77665 81 -0.01369 1.03552 82 -0.02036 1.29438 83 -0.02778 1.55325 84 -0.03578 1.81212 85 -0.04422 2.07101 86 -0.05297 2.32989 87 -0.06185 2.58879 88 -0.07068 2.84768 89 -0.07919 3.10657 90 -0.08706 3.36545 91 -0.09396 3.62428 92 -0.09950 3.88298 93 -0.10342 4.14113 94 -0.10569 4.39711 95 -0.10680 4.64946 96 -0.10740 4.90294 97 -0.10780 5.15990 98 -0.10812 5.41820 99 -0.10836 5.67700 100 -0.10853 5.93588 101 -0.10863 6.19469 102 -0.10866 6.32371 -------------------------------------------------------------------------- Total number of points: 101 Total number of gradient calculations: 103 Total number of Hessian calculations: 102 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 -1.473553 0.722287 1.667483 2 6 0 -1.559548 -0.723201 1.729627 3 6 0 -2.227843 -1.408897 0.788440 4 6 0 -2.884376 -0.752217 -0.368037 5 6 0 -3.069153 0.751235 -0.231818 6 6 0 -2.163296 1.407853 0.741684 7 8 0 2.332674 -0.000090 0.203209 8 6 0 1.117234 -0.673137 -1.699716 9 6 0 1.123496 0.675530 -1.702788 10 6 0 1.877599 -1.136060 -0.495768 11 8 0 2.164751 -2.223147 -0.030925 12 6 0 1.886340 1.136657 -0.499728 13 8 0 2.179485 2.223288 -0.037345 14 1 0 0.666230 -1.378899 -2.397680 15 1 0 0.679922 1.382426 -2.404360 16 1 0 -2.266304 -0.971284 -1.283564 17 1 0 -3.888576 -1.227059 -0.539805 18 1 0 -2.937145 1.227495 -1.241150 19 1 0 -4.127178 0.967608 0.088738 20 1 0 -2.299633 -2.506811 0.817352 21 1 0 -1.059946 -1.225363 2.571622 22 1 0 -0.827333 1.224410 2.403157 23 1 0 -2.117205 2.506097 0.684989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449377 0.000000 3 C 2.425616 1.342620 0.000000 4 C 2.882347 2.481170 1.483140 0.000000 5 C 2.480750 2.880996 2.532765 1.520877 0.000000 6 C 1.342703 2.425271 2.817878 2.533247 1.483048 7 O 4.141653 4.242904 4.808903 5.301852 5.471150 8 C 4.471847 4.350639 4.233415 4.218117 4.659335 9 C 4.255064 4.575658 4.667175 4.459042 4.443849 10 C 4.400378 4.115436 4.310253 4.779127 5.301123 11 O 4.979701 4.384037 4.541942 5.269816 6.023376 12 C 4.019625 4.505911 5.006568 5.132730 4.977674 13 O 4.301642 5.077830 5.770548 5.882659 5.454628 14 H 5.051654 4.734838 4.304408 4.137510 4.814719 15 H 4.653294 5.151577 5.142038 4.626828 4.378802 16 H 3.493611 3.104895 2.118062 1.126141 2.172051 17 H 3.808465 3.290679 2.134323 1.124009 2.163320 18 H 3.295069 3.811628 3.401898 2.164341 1.123833 19 H 3.097474 3.484835 3.121672 2.170483 1.126494 20 H 3.439797 2.135705 1.100638 2.196741 3.508244 21 H 2.186750 1.100328 2.139487 3.491991 3.975314 22 H 1.100429 2.187000 3.391613 3.977184 3.491811 23 H 2.135781 3.439567 3.917923 3.509135 2.196880 6 7 8 9 10 6 C 0.000000 7 O 4.741941 0.000000 8 C 4.588336 2.356143 0.000000 9 C 4.161098 2.356141 1.348685 0.000000 10 C 4.932708 1.409287 1.497312 2.303785 0.000000 11 O 5.702024 2.241651 2.506927 3.504521 1.216673 12 C 4.244314 1.409087 2.303660 1.497305 2.272737 13 O 4.486821 2.241594 3.504445 2.506865 3.403896 14 H 5.062392 3.382717 1.090256 2.216448 2.267963 15 H 4.240533 3.382655 2.216553 1.090259 3.379338 16 H 3.126105 4.929941 3.422047 3.791898 4.221339 17 H 3.400231 6.384472 5.168207 5.485730 5.767061 18 H 2.136118 5.600369 4.501186 4.123903 5.415140 19 H 2.115889 6.532934 5.778795 5.555578 6.389398 20 H 3.917768 5.302743 4.623091 5.310010 4.588301 21 H 3.391147 4.315154 4.825909 5.162499 4.248062 22 H 2.139846 4.040399 4.920934 4.578842 4.614352 23 H 1.100671 5.129768 5.124056 4.422058 5.533349 11 12 13 14 15 11 O 0.000000 12 C 3.403758 0.000000 13 O 4.446465 1.216758 0.000000 14 H 2.925722 3.379188 4.564742 0.000000 15 H 4.564874 2.267922 2.925491 2.761367 0.000000 16 H 4.771846 4.722528 5.614570 3.163410 3.934004 17 H 6.155803 6.240065 6.998480 4.921485 5.581859 18 H 6.277015 4.880980 5.349827 4.595124 3.802662 19 H 7.055749 6.044606 6.431689 5.887710 5.431005 20 H 4.553104 5.703676 6.570147 4.517185 5.863731 21 H 4.262335 4.867538 5.403130 5.262816 5.881165 22 H 5.173294 3.974729 3.999346 5.661801 5.040735 23 H 6.419769 4.394007 4.366153 5.687140 4.316322 16 17 18 19 20 16 H 0.000000 17 H 1.802876 0.000000 18 H 2.299230 2.724324 0.000000 19 H 3.017509 2.295334 1.803419 0.000000 20 H 2.602460 2.450384 4.311484 3.992791 0.000000 21 H 4.047507 4.205012 4.906895 4.514614 2.501279 22 H 4.525884 4.903257 4.210973 4.038745 4.313288 23 H 3.998701 4.309794 2.452985 2.600472 5.017972 21 22 23 21 H 0.000000 22 H 2.466551 0.000000 23 H 4.312884 2.501718 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): 1.1110495 0.5124201 0.4481277 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.55754 -1.46052 -1.42692 -1.39078 -1.27760 Alpha occ. eigenvalues -- -1.16481 -1.16417 -0.98722 -0.88499 -0.84729 Alpha occ. eigenvalues -- -0.83785 -0.83650 -0.69093 -0.65216 -0.65044 Alpha occ. eigenvalues -- -0.64392 -0.62260 -0.60957 -0.57607 -0.57038 Alpha occ. eigenvalues -- -0.56566 -0.56044 -0.55627 -0.51913 -0.49775 Alpha occ. eigenvalues -- -0.47324 -0.46913 -0.44851 -0.43984 -0.43765 Alpha occ. eigenvalues -- -0.43712 -0.42601 -0.42360 -0.32877 Alpha virt. eigenvalues -- -0.05534 0.00987 0.03872 0.03906 0.04823 Alpha virt. eigenvalues -- 0.06685 0.07622 0.08512 0.12302 0.12904 Alpha virt. eigenvalues -- 0.13310 0.13612 0.13697 0.13908 0.15119 Alpha virt. eigenvalues -- 0.15552 0.15703 0.16605 0.16911 0.17264 Alpha virt. eigenvalues -- 0.18052 0.18586 0.18610 0.20764 0.20862 Alpha virt. eigenvalues -- 0.21153 0.21402 0.21988 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140436 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.137585 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.162923 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.127227 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.130503 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.162932 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 O 6.251972 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.151517 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.150576 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.684192 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.227480 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.684287 13 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.228307 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.810962 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.810739 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.924283 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.910554 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.918597 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.907987 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.873660 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.864969 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.864367 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.873947 Mulliken atomic charges: 1 1 C -0.140436 2 C -0.137585 3 C -0.162923 4 C -0.127227 5 C -0.130503 6 C -0.162932 7 O -0.251972 8 C -0.151517 9 C -0.150576 10 C 0.315808 11 O -0.227480 12 C 0.315713 13 O -0.228307 14 H 0.189038 15 H 0.189261 16 H 0.075717 17 H 0.089446 18 H 0.081403 19 H 0.092013 20 H 0.126340 21 H 0.135031 22 H 0.135633 23 H 0.126053 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004803 2 C -0.002553 3 C -0.036582 4 C 0.037936 5 C 0.042913 6 C -0.036879 7 O -0.251972 8 C 0.037521 9 C 0.038685 10 C 0.315808 11 O -0.227480 12 C 0.315713 13 O -0.228307 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.122667 2 C -0.115501 3 C -0.118918 4 C -0.033944 5 C -0.044971 6 C -0.115145 7 O -0.828995 8 C -0.220205 9 C -0.217471 10 C 1.097904 11 O -0.667445 12 C 1.097078 13 O -0.667981 14 H 0.196809 15 H 0.196040 16 H 0.012472 17 H 0.037367 18 H 0.027427 19 H 0.036939 20 H 0.106428 21 H 0.119269 22 H 0.119754 23 H 0.105770 Sum of APT charges= 0.00001 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.002913 2 C 0.003768 3 C -0.012490 4 C 0.015894 5 C 0.019395 6 C -0.009375 7 O -0.828995 8 C -0.023396 9 C -0.021431 10 C 1.097904 11 O -0.667445 12 C 1.097078 13 O -0.667981 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00001 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7315 Y= 0.0060 Z= -3.9704 Tot= 4.8193 N-N= 4.318943904988D+02 E-N=-7.667027291364D+02 KE=-4.640383335330D+01 Exact polarizability: 54.118 0.517 132.321 30.701 -0.479 75.541 Approx polarizability: 39.578 0.672 113.435 25.576 -0.440 59.133 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055180 -0.000003569 -0.000028141 2 6 -0.000108245 0.000013771 0.000023193 3 6 -0.000139435 0.000003106 0.000014086 4 6 -0.000108334 0.000037804 -0.000052191 5 6 -0.000267232 0.000000836 0.000075798 6 6 -0.000143106 -0.000013498 -0.000028502 7 8 0.000109709 0.000000223 -0.000020947 8 6 0.000106437 0.000000946 -0.000029832 9 6 0.000113715 0.000000829 -0.000033657 10 6 0.000087170 0.000000056 -0.000018763 11 8 0.000101304 0.000000957 -0.000016842 12 6 0.000099959 -0.000000115 -0.000025268 13 8 0.000134740 -0.000000300 -0.000033673 14 1 0.000009511 0.000000140 -0.000002781 15 1 0.000010787 -0.000000242 -0.000003093 16 1 -0.000052588 0.000038246 0.000082092 17 1 0.000078030 0.000038778 0.000000012 18 1 -0.000056526 -0.000060885 0.000145314 19 1 0.000131346 -0.000046536 -0.000018067 20 1 -0.000015177 0.000009501 0.000004618 21 1 -0.000013792 0.000005060 -0.000000283 22 1 -0.000014408 -0.000014701 -0.000027296 23 1 -0.000008686 -0.000010409 -0.000005776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267232 RMS 0.000066609 This type of calculation cannot be archived. I DON'T EXACTLY UNDERSTAND WHAT YOU ARE SAYING, BUT YOU ARE ABSOLUTELY RIGHT. M.S.GORDON, IN A NDSU FACULTY MEETING Job cpu time: 0 days 0 hours 3 minutes 56.0 seconds. File lengths (MBytes): RWF= 43 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 05 18:55:47 2013.