Entering Link 1 = C:\G09W\l1.exe PID= 4132. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 15-Dec-2011 ****************************************** %chk=\\icfs18.cc.ic.ac.uk\sjn09\Chem\3rd year comp lab\Module 3\Diels-Alder\male ic\TS_optim2_unfrozen_IRC.chk ------------------------------------------------- # irc=(maxpoints=50,calcfc) am1 geom=connectivity ------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=50,44=3,57=2/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=10,42=50,44=3/23(3); 2/29=1/2; 7/9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=700000,71=2,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 7/10=1,18=20,25=1/1,2,3,16; 1/14=-1,18=10,42=50,44=3/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 7/9=1,25=1,44=-1/16; 99/5=20,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.42508 -1.13981 -0.23843 C -0.29208 -0.70506 -1.09983 H 0.06609 -1.34698 -1.90815 C -1.42505 1.13983 -0.23844 C -0.29205 0.70504 -1.09984 H 0.06613 1.34694 -1.90817 O -1.88587 2.2188 0.09795 O -1.88595 -2.21876 0.09797 O -2.07722 0.00003 0.27399 C 1.37064 1.35547 0.13421 C 2.3066 0.69832 -0.66353 C 2.30657 -0.69844 -0.66349 C 1.37057 -1.3555 0.13427 H 1.21184 2.44131 0.03072 H 2.915 1.25457 -1.39107 H 2.91494 -1.25477 -1.39099 H 1.21171 -2.44133 0.03084 C 0.96588 0.76107 1.43891 H 1.69287 1.13062 2.21555 H -0.04489 1.14603 1.74484 C 0.96581 -0.76101 1.43895 H -0.04498 -1.14587 1.74487 H 1.69276 -1.13059 2.21561 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes Max correction cycles = 20 Initial Hessian = CalcFC Hessian eveluation = All updating Hessian updating method = Bofill ------------------------------------------------------------------------ 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 -1.425085 -1.139806 -0.238430 2 6 0 -0.292075 -0.705058 -1.099827 3 1 0 0.066095 -1.346977 -1.908151 4 6 0 -1.425047 1.139832 -0.238443 5 6 0 -0.292055 0.705040 -1.099840 6 1 0 0.066128 1.346935 -1.908175 7 8 0 -1.885873 2.218803 0.097954 8 8 0 -1.885948 -2.218759 0.097973 9 8 0 -2.077217 0.000028 0.273986 10 6 0 1.370644 1.355472 0.134207 11 6 0 2.306602 0.698318 -0.663533 12 6 0 2.306566 -0.698441 -0.663493 13 6 0 1.370565 -1.355502 0.134275 14 1 0 1.211843 2.441305 0.030716 15 1 0 2.914999 1.254573 -1.391068 16 1 0 2.914941 -1.254770 -1.390989 17 1 0 1.211711 -2.441334 0.030845 18 6 0 0.965875 0.761072 1.438913 19 1 0 1.692873 1.130616 2.215547 20 1 0 -0.044885 1.146029 1.744844 21 6 0 0.965814 -0.761010 1.438945 22 1 0 -0.044985 -1.145867 1.744871 23 1 0 1.692759 -1.130586 2.215613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488194 0.000000 3 H 2.248222 1.092581 0.000000 4 C 2.279638 2.330071 3.345990 0.000000 5 C 2.330073 1.410098 2.234370 1.488194 0.000000 6 H 3.345990 2.234371 2.693912 2.248222 1.092580 7 O 3.406718 3.538903 4.533147 1.220533 2.503287 8 O 1.220534 2.503287 2.931725 3.406720 3.538906 9 O 1.409634 2.360348 3.342144 1.409633 2.360348 10 C 3.765817 2.921175 3.629918 2.828649 2.170369 11 C 4.181495 2.985455 3.279051 3.781645 2.635038 12 C 3.781626 2.635027 2.643763 4.181489 2.985462 13 C 2.828620 2.170359 2.423472 3.765775 2.921160 14 H 4.455354 3.665992 4.407156 2.952874 2.560172 15 H 5.089003 3.769655 3.892517 4.491960 3.266802 16 H 4.491930 3.266789 2.896874 5.089005 3.769674 17 H 2.952825 2.560164 2.503948 4.455306 3.665982 18 C 3.484754 3.190169 4.056638 2.945079 2.833866 19 H 4.571486 4.278016 5.078362 3.967817 3.887524 20 H 3.326164 3.402907 4.423999 2.416259 2.889254 21 C 2.945076 2.833863 3.515097 3.484687 3.190135 22 H 2.416236 2.889233 3.660239 3.326037 3.402833 23 H 3.967791 3.887516 4.438275 4.571422 4.277994 6 7 8 9 10 6 H 0.000000 7 O 2.931725 0.000000 8 O 4.533146 4.437562 0.000000 9 O 3.342143 2.233957 2.233961 0.000000 10 C 2.423460 3.369207 4.835478 3.707360 0.000000 11 C 2.643777 4.524221 5.163982 4.537006 1.394367 12 C 3.279079 5.163976 4.524199 4.536990 2.393916 13 C 3.629921 4.835428 3.369186 3.707315 2.710975 14 H 2.503918 3.106424 5.596162 4.103283 1.102253 15 H 2.896894 5.118134 6.109859 5.410038 2.172942 16 H 3.892568 6.109867 5.118088 5.410019 3.394767 17 H 4.407169 5.596105 3.106370 4.103219 3.801536 18 C 3.515079 3.472120 4.337098 3.346141 1.489768 19 H 4.438262 4.298345 5.339513 4.388790 2.118105 20 H 3.660223 2.693014 4.174146 2.758100 2.154470 21 C 4.056609 4.337010 3.472145 3.346094 2.519072 22 H 4.423929 4.173991 2.693050 2.757997 3.294684 23 H 5.078352 5.339428 4.298333 4.388727 3.258296 11 12 13 14 15 11 C 0.000000 12 C 1.396759 0.000000 13 C 2.393917 1.394367 0.000000 14 H 2.172207 3.396815 3.801535 0.000000 15 H 1.099488 2.171133 3.394767 2.516058 0.000000 16 H 2.171134 1.099488 2.172941 4.310773 2.509343 17 H 3.396816 2.172208 1.102253 4.882639 4.310772 18 C 2.494347 2.889246 2.519076 2.206060 3.471516 19 H 2.975340 3.465680 3.258276 2.592833 3.810069 20 H 3.395617 3.838160 3.294706 2.489044 4.313542 21 C 2.889250 2.494349 1.489769 3.506916 3.983826 22 H 3.838149 3.395614 2.154472 4.169621 4.935355 23 H 3.465714 2.975358 2.118104 4.214672 4.493440 16 17 18 19 20 16 H 0.000000 17 H 2.516056 0.000000 18 C 3.983821 3.506921 0.000000 19 H 4.493397 4.214649 1.126165 0.000000 20 H 4.935368 4.169651 1.124020 1.800445 0.000000 21 C 3.471516 2.206060 1.522082 2.170247 2.179881 22 H 4.313541 2.489057 2.179877 2.902423 2.291895 23 H 3.810082 2.592813 2.170252 2.261202 2.902414 21 22 23 21 C 0.000000 22 H 1.124019 0.000000 23 H 1.126165 1.800440 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): 1.2200759 0.8808776 0.6754293 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5616621647 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.504198503028E-01 A.U. after 16 cycles Convg = 0.8310D-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 nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.99D-02 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.84D-02 LinEq1: Iter= 2 NonCon= 69 RMS=6.43D-04 Max=6.67D-03 LinEq1: Iter= 3 NonCon= 69 RMS=1.27D-04 Max=1.87D-03 LinEq1: Iter= 4 NonCon= 69 RMS=2.82D-05 Max=4.44D-04 LinEq1: Iter= 5 NonCon= 51 RMS=6.39D-06 Max=9.45D-05 LinEq1: Iter= 6 NonCon= 12 RMS=1.68D-06 Max=1.64D-05 LinEq1: Iter= 7 NonCon= 0 RMS=4.04D-07 Max=5.32D-06 Linear equations converged to 1.000D-06 1.000D-05 after 7 iterations. 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 -- -1.55556 -1.45667 -1.44457 -1.36912 -1.23239 Alpha occ. eigenvalues -- -1.19013 -1.18108 -0.97164 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.677297 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.205187 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.829380 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.677297 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.205192 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829380 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.263258 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.263258 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.264538 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.080708 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.148969 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148966 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 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 H 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 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 C 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 C 4.080710 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861889 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.859924 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.859924 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861888 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151514 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 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.897098 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.892504 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.151515 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.892505 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.897098 Mulliken atomic charges: 1 1 C 0.322703 2 C -0.205187 3 H 0.170620 4 C 0.322703 5 C -0.205192 6 H 0.170620 7 O -0.263258 8 O -0.263258 9 O -0.264538 10 C -0.080708 11 C -0.148969 12 C -0.148966 13 C -0.080710 14 H 0.138111 15 H 0.140076 16 H 0.140076 17 H 0.138112 18 C -0.151514 19 H 0.102902 20 H 0.107496 21 C -0.151515 22 H 0.107495 23 H 0.102902 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.322703 2 C -0.034567 4 C 0.322703 5 C -0.034572 7 O -0.263258 8 O -0.263258 9 O -0.264538 10 C 0.057403 11 C -0.008892 12 C -0.008890 13 C 0.057402 18 C 0.058883 21 C 0.058882 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.322703 2 C -0.205187 3 H 0.170620 4 C 0.322703 5 C -0.205192 6 H 0.170620 7 O -0.263258 8 O -0.263258 9 O -0.264538 10 C -0.080708 11 C -0.148969 12 C -0.148966 13 C -0.080710 14 H 0.138111 15 H 0.140076 16 H 0.140076 17 H 0.138112 18 C -0.151514 19 H 0.102902 20 H 0.107496 21 C -0.151515 22 H 0.107495 23 H 0.102902 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.322703 2 C -0.034567 3 H 0.000000 4 C 0.322703 5 C -0.034572 6 H 0.000000 7 O -0.263258 8 O -0.263258 9 O -0.264538 10 C 0.057403 11 C -0.008892 12 C -0.008890 13 C 0.057402 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 C 0.058883 19 H 0.000000 20 H 0.000000 21 C 0.058882 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= 5.2719 Y= -0.0001 Z= -1.7787 Tot= 5.5639 N-N= 4.705616621647D+02 E-N=-8.432747090147D+02 KE=-4.715052694726D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 87.611 0.000 117.864 -8.107 -0.001 51.676 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000105 0.000003139 -0.000002752 2 6 -0.000000447 -0.000020935 0.000002062 3 1 -0.000000194 0.000000615 0.000000460 4 6 0.000001522 -0.000004544 -0.000003495 5 6 -0.000000493 0.000020795 0.000002359 6 1 -0.000000197 -0.000000538 -0.000000009 7 8 -0.000001434 0.000004175 0.000001605 8 8 -0.000000396 -0.000001165 0.000000958 9 8 -0.000001316 -0.000001168 0.000002040 10 6 -0.000008597 0.000011005 0.000009483 11 6 0.000010772 -0.000006644 -0.000008766 12 6 0.000010932 0.000006322 -0.000009028 13 6 -0.000008216 -0.000010691 0.000009856 14 1 -0.000000762 -0.000001852 0.000000902 15 1 0.000000874 0.000000076 0.000000684 16 1 0.000000777 -0.000000011 0.000000485 17 1 -0.000000791 0.000001978 0.000000873 18 6 -0.000002288 -0.000000583 -0.000002778 19 1 0.000000537 -0.000000098 -0.000001192 20 1 0.000000941 -0.000000871 0.000000050 21 6 -0.000002472 -0.000000083 -0.000002742 22 1 0.000000183 0.000000295 0.000000111 23 1 0.000000959 0.000000782 -0.000001167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020935 RMS 0.000005456 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 0.2654 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.359205 -1.139795 -0.231144 2 6 0 -0.214088 -0.711673 -1.079881 3 1 0 0.116113 -1.340844 -1.911538 4 6 0 -1.359167 1.139821 -0.231156 5 6 0 -0.214067 0.711653 -1.079895 6 1 0 0.116145 1.340802 -1.911562 7 8 0 -1.821269 2.218592 0.105619 8 8 0 -1.821345 -2.218549 0.105638 9 8 0 -2.011688 0.000027 0.280346 10 6 0 1.418780 1.351541 0.133720 11 6 0 2.374311 0.693412 -0.658237 12 6 0 2.374275 -0.693536 -0.658197 13 6 0 1.418701 -1.351571 0.133787 14 1 0 1.274842 2.440306 0.035814 15 1 0 2.989471 1.257330 -1.374086 16 1 0 2.989413 -1.257528 -1.374007 17 1 0 1.274710 -2.440335 0.035943 18 6 0 1.031036 0.761137 1.446865 19 1 0 1.761331 1.132015 2.219018 20 1 0 0.020947 1.145357 1.756845 21 6 0 1.030974 -0.761075 1.446897 22 1 0 0.020847 -1.145196 1.756872 23 1 0 1.761217 -1.131986 2.219085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488267 0.000000 3 H 2.245152 1.093865 0.000000 4 C 2.279616 2.336572 3.339735 0.000000 5 C 2.336574 1.423326 2.239061 1.488267 0.000000 6 H 3.339735 2.239062 2.681646 2.245151 1.093865 7 O 3.406710 3.546110 4.526804 1.220943 2.501881 8 O 1.220945 2.501881 2.931400 3.406712 3.546113 9 O 1.409450 2.363917 3.336140 1.409450 2.363918 10 C 3.749278 2.897574 3.623391 2.809795 2.132723 11 C 4.181172 2.975206 3.287616 3.784248 2.622561 12 C 3.784229 2.622549 2.662549 4.181166 2.975214 13 C 2.809766 2.132712 2.424913 3.749236 2.897559 14 H 4.452706 3.660145 4.408167 2.949667 2.539665 15 H 5.095441 3.771779 3.910953 4.497861 3.262970 16 H 4.497830 3.262956 2.924335 5.095443 3.771798 17 H 2.949619 2.539657 2.518712 4.452659 3.660134 18 C 3.484610 3.178670 4.066236 2.944864 2.817311 19 H 4.571888 4.264294 5.087560 3.967483 3.868040 20 H 3.328489 3.398650 4.432526 2.420102 2.879310 21 C 2.944861 2.817308 3.528765 3.484543 3.178637 22 H 2.420078 2.879289 3.674858 3.328362 3.398576 23 H 3.967456 3.868031 4.451070 4.571824 4.264272 6 7 8 9 10 6 H 0.000000 7 O 2.931401 0.000000 8 O 4.526803 4.437141 0.000000 9 O 3.336138 2.233566 2.233570 0.000000 10 C 2.424902 3.354174 4.821280 3.690013 0.000000 11 C 2.662564 4.529077 5.163967 4.538579 1.404767 12 C 3.287644 5.163961 4.529055 4.538564 2.392163 13 C 3.623394 4.821231 3.354153 3.689968 2.703113 14 H 2.518683 3.104824 5.594299 4.100736 1.102594 15 H 2.924355 5.124137 6.116803 5.415676 2.179318 16 H 3.911004 6.116810 5.124091 5.415657 3.398142 17 H 4.408180 5.594242 3.104772 4.100672 3.795872 18 C 3.528749 3.472572 4.337453 3.346374 1.491064 19 H 4.451059 4.299085 5.341182 4.390389 2.124618 20 H 3.674844 2.696690 4.175691 2.761057 2.151972 21 C 4.066208 4.337365 3.472597 3.346328 2.517533 22 H 4.432457 4.175535 2.696726 2.760953 3.289762 23 H 5.087552 5.341097 4.299073 4.390327 3.260969 11 12 13 14 15 11 C 0.000000 12 C 1.386948 0.000000 13 C 2.392164 1.404767 0.000000 14 H 2.177654 3.392841 3.795870 0.000000 15 H 1.099484 2.167220 3.398142 2.515394 0.000000 16 H 2.167221 1.099484 2.179317 4.312926 2.514858 17 H 3.392843 2.177655 1.102594 4.880642 4.312925 18 C 2.498085 2.889922 2.517537 2.206833 3.469790 19 H 2.974343 3.462183 3.260949 2.591269 3.799267 20 H 3.402235 3.840848 3.289785 2.492206 4.315948 21 C 2.889926 2.498087 1.491065 3.507060 3.983417 22 H 3.840836 3.402231 2.151974 4.170176 4.938397 23 H 3.462217 2.974362 2.124618 4.214796 4.486459 16 17 18 19 20 16 H 0.000000 17 H 2.515392 0.000000 18 C 3.983412 3.507065 0.000000 19 H 4.486417 4.214773 1.125657 0.000000 20 H 4.938409 4.170206 1.124274 1.800755 0.000000 21 C 3.469790 2.206833 1.522213 2.171033 2.179612 22 H 4.315948 2.492219 2.179608 2.903197 2.290553 23 H 3.799281 2.591249 2.171038 2.264002 2.903188 21 22 23 21 C 0.000000 22 H 1.124273 0.000000 23 H 1.125657 1.800750 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): 1.2225175 0.8831588 0.6764701 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7824023608 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.513521066329E-01 A.U. after 14 cycles Convg = 0.3089D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000328677 -0.000044459 -0.000189971 2 6 0.008070079 -0.004829866 0.006985339 3 1 -0.000841571 0.000569367 -0.000241849 4 6 0.000330172 0.000043070 -0.000190699 5 6 0.008070185 0.004829631 0.006985256 6 1 -0.000841644 -0.000569301 -0.000242333 7 8 -0.000205752 -0.000229228 -0.000066545 8 8 -0.000204719 0.000232248 -0.000067195 9 8 0.000485123 -0.000001161 -0.001036054 10 6 -0.010360535 -0.002178789 -0.004924153 11 6 0.001900669 -0.002718619 -0.001668106 12 6 0.001900998 0.002718129 -0.001668520 13 6 -0.010360022 0.002179373 -0.004924103 14 1 -0.000010947 -0.000091419 -0.000070649 15 1 0.000450748 0.000108899 0.000562430 16 1 0.000450630 -0.000108821 0.000562224 17 1 -0.000010953 0.000091544 -0.000070673 18 6 0.000224696 0.000071291 0.000154224 19 1 0.000142253 0.000054332 -0.000202302 20 1 0.000057751 -0.000037599 0.000180813 21 6 0.000224495 -0.000071983 0.000154260 22 1 0.000056991 0.000037030 0.000180878 23 1 0.000142676 -0.000053668 -0.000202272 ------------------------------------------------------------------- Cartesian Forces: Max 0.010360535 RMS 0.002899686 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 = 0.26542 NET REACTION COORDINATE UP TO THIS POINT = 0.26542 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.358562 -1.139765 -0.231612 2 6 0 -0.201053 -0.718765 -1.067857 3 1 0 0.101581 -1.334153 -1.921843 4 6 0 -1.358523 1.139791 -0.231625 5 6 0 -0.201032 0.718745 -1.067871 6 1 0 0.101610 1.334109 -1.921872 7 8 0 -1.821581 2.218395 0.105585 8 8 0 -1.821657 -2.218352 0.105603 9 8 0 -2.011107 0.000026 0.279101 10 6 0 1.401913 1.347798 0.125553 11 6 0 2.377282 0.688649 -0.660804 12 6 0 2.377246 -0.688773 -0.660765 13 6 0 1.401835 -1.347827 0.125621 14 1 0 1.274325 2.439626 0.034227 15 1 0 2.999448 1.260331 -1.364202 16 1 0 2.999387 -1.260528 -1.364126 17 1 0 1.274194 -2.439655 0.034355 18 6 0 1.031376 0.761212 1.447090 19 1 0 1.764425 1.133337 2.215188 20 1 0 0.021788 1.144608 1.760598 21 6 0 1.031315 -0.761151 1.447123 22 1 0 0.021689 -1.144451 1.760626 23 1 0 1.764315 -1.133301 2.215254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488749 0.000000 3 H 2.242027 1.095254 0.000000 4 C 2.279555 2.343768 3.333037 0.000000 5 C 2.343771 1.437510 2.243933 1.488749 0.000000 6 H 3.333036 2.243933 2.668261 2.242027 1.095255 7 O 3.406659 3.553870 4.519913 1.221279 2.500426 8 O 1.221279 2.500425 2.931073 3.406661 3.553872 9 O 1.409172 2.367964 3.329811 1.409173 2.367966 10 C 3.733062 2.874788 3.616013 2.791209 2.095089 11 C 4.181367 2.965521 3.295567 3.787342 2.610423 12 C 3.787324 2.610411 2.680576 4.181361 2.965529 13 C 2.791182 2.095079 2.425481 3.733021 2.874774 14 H 4.451382 3.656059 4.409416 2.948244 2.520462 15 H 5.102497 3.774632 3.929369 4.504351 3.259479 16 H 4.504319 3.259463 2.951906 5.102497 3.774649 17 H 2.948196 2.520454 2.534536 4.451334 3.656048 18 C 3.484761 3.167676 4.074897 2.945000 2.801011 19 H 4.572403 4.251090 5.095938 3.967334 3.848815 20 H 3.330560 3.394403 4.439707 2.423682 2.869015 21 C 2.944998 2.801008 3.541563 3.484695 3.167643 22 H 2.423660 2.868995 3.688218 3.330436 3.394333 23 H 3.967311 3.848809 4.463250 4.572339 4.251067 6 7 8 9 10 6 H 0.000000 7 O 2.931076 0.000000 8 O 4.519910 4.436747 0.000000 9 O 3.329809 2.233201 2.233203 0.000000 10 C 2.425474 3.339050 4.807205 3.672706 0.000000 11 C 2.680595 4.534085 5.164215 4.540438 1.415690 12 C 3.295597 5.164211 4.534062 4.540423 2.391065 13 C 3.616018 4.807157 3.339028 3.672661 2.695625 14 H 2.534512 3.104621 5.593475 4.099473 1.103045 15 H 2.951932 5.130349 6.124101 5.421668 2.186125 16 H 3.929418 6.124108 5.130302 5.421646 3.402122 17 H 4.409430 5.593419 3.104568 4.099409 3.790703 18 C 3.541550 3.473095 4.337878 3.346687 1.492594 19 H 4.463241 4.299676 5.342672 4.391750 2.131661 20 H 3.688207 2.700019 4.176936 2.763615 2.149279 21 C 4.074873 4.337792 3.473119 3.346641 2.516258 22 H 4.439643 4.176786 2.700053 2.763514 3.284780 23 H 5.095931 5.342586 4.299669 4.391690 3.264052 11 12 13 14 15 11 C 0.000000 12 C 1.377422 0.000000 13 C 2.391066 1.415691 0.000000 14 H 2.183003 3.389149 3.790701 0.000000 15 H 1.099400 2.163554 3.402121 2.514436 0.000000 16 H 2.163554 1.099400 2.186124 4.315364 2.520859 17 H 3.389150 2.183003 1.103046 4.879281 4.315363 18 C 2.501988 2.890826 2.516261 2.207324 3.467822 19 H 2.973999 3.459297 3.264037 2.589050 3.788593 20 H 3.408729 3.843497 3.284800 2.495252 4.317896 21 C 2.890830 2.501991 1.492595 3.507179 3.982899 22 H 3.843487 3.408727 2.149280 4.170751 4.941111 23 H 3.459327 2.974016 2.131662 4.214592 4.479680 16 17 18 19 20 16 H 0.000000 17 H 2.514435 0.000000 18 C 3.982893 3.507183 0.000000 19 H 4.479643 4.214573 1.125082 0.000000 20 H 4.941121 4.170776 1.124521 1.800989 0.000000 21 C 3.467824 2.207323 1.522364 2.171741 2.179296 22 H 4.317897 2.495262 2.179295 2.903803 2.289059 23 H 3.788608 2.589034 2.171741 2.266638 2.903787 21 22 23 21 C 0.000000 22 H 1.124521 0.000000 23 H 1.125082 1.800988 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): 1.2248074 0.8853063 0.6774067 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9864207155 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.541904919514E-01 A.U. after 14 cycles Convg = 0.2694D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000645058 -0.000163874 -0.000227190 2 6 0.016167619 -0.008892011 0.014051009 3 1 -0.001567376 0.001135735 -0.000377650 4 6 0.000645188 0.000164041 -0.000227032 5 6 0.016167947 0.008891935 0.014050093 6 1 -0.001567580 -0.001135858 -0.000377596 7 8 -0.000457172 -0.000515629 -0.000173848 8 8 -0.000457160 0.000515958 -0.000173829 9 8 0.000939933 -0.000000026 -0.002179660 10 6 -0.020294060 -0.004628133 -0.010357206 11 6 0.003345711 -0.004171299 -0.002982944 12 6 0.003345933 0.004170979 -0.002983334 13 6 -0.020293417 0.004628548 -0.010357614 14 1 -0.000012784 -0.000232516 -0.000141981 15 1 0.000916840 0.000224822 0.001164499 16 1 0.000916792 -0.000224814 0.001164380 17 1 -0.000012729 0.000232492 -0.000141981 18 6 0.000366151 0.000114259 0.000192967 19 1 0.000302396 0.000136438 -0.000445196 20 1 0.000116844 -0.000092625 0.000388027 21 6 0.000366469 -0.000114558 0.000193193 22 1 0.000116899 0.000092539 0.000388077 23 1 0.000302495 -0.000136401 -0.000445185 ------------------------------------------------------------------- Cartesian Forces: Max 0.020294060 RMS 0.005714465 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 = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 0.53074 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.357943 -1.139777 -0.231817 2 6 0 -0.187836 -0.725714 -1.055746 3 1 0 0.088200 -1.326587 -1.930100 4 6 0 -1.357904 1.139803 -0.231829 5 6 0 -0.187815 0.725694 -1.055761 6 1 0 0.088228 1.326542 -1.930129 7 8 0 -1.821918 2.218149 0.105492 8 8 0 -1.821994 -2.218105 0.105511 9 8 0 -2.010561 0.000026 0.277735 10 6 0 1.385037 1.343945 0.117006 11 6 0 2.380047 0.684772 -0.663232 12 6 0 2.380012 -0.684897 -0.663193 13 6 0 1.384960 -1.343974 0.117073 14 1 0 1.273918 2.438604 0.032778 15 1 0 3.009750 1.263512 -1.353519 16 1 0 3.009688 -1.263709 -1.353444 17 1 0 1.273788 -2.438633 0.032906 18 6 0 1.031667 0.761275 1.447150 19 1 0 1.767718 1.134839 2.210752 20 1 0 0.022750 1.143756 1.764527 21 6 0 1.031606 -0.761215 1.447182 22 1 0 0.022651 -1.143600 1.764555 23 1 0 1.767609 -1.134804 2.210819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489785 0.000000 3 H 2.238390 1.096238 0.000000 4 C 2.279581 2.351181 3.325420 0.000000 5 C 2.351184 1.451408 2.247779 1.489785 0.000000 6 H 3.325418 2.247779 2.653129 2.238390 1.096238 7 O 3.406570 3.561605 4.511911 1.221443 2.499245 8 O 1.221443 2.499244 2.930419 3.406571 3.561607 9 O 1.408796 2.372171 3.322534 1.408797 2.372174 10 C 3.716785 2.851800 3.606130 2.772559 2.057056 11 C 4.181826 2.955937 3.301982 3.790177 2.598013 12 C 3.790159 2.598000 2.696150 4.181820 2.955945 13 C 2.772532 2.057046 2.423387 3.716744 2.851786 14 H 4.449889 3.651646 4.408568 2.946759 2.501128 15 H 5.109869 3.777598 3.946709 4.511085 3.256122 16 H 4.511054 3.256105 2.978520 5.109868 3.777614 17 H 2.946712 2.501119 2.548658 4.449842 3.651635 18 C 3.484705 3.156392 4.081068 2.944877 2.784414 19 H 4.572722 4.237436 5.101574 3.966830 3.829049 20 H 3.332601 3.390164 4.444902 2.427274 2.858870 21 C 2.944876 2.784412 3.551858 3.484639 3.156360 22 H 2.427253 2.858852 3.699765 3.332479 3.390094 23 H 3.966809 3.829043 4.472629 4.572658 4.237414 6 7 8 9 10 6 H 0.000000 7 O 2.930423 0.000000 8 O 4.511907 4.436254 0.000000 9 O 3.322532 2.232783 2.232784 0.000000 10 C 2.423382 3.323993 4.793055 3.655412 0.000000 11 C 2.696170 4.538579 5.164766 4.542217 1.425947 12 C 3.302013 5.164762 4.538555 4.542201 2.390583 13 C 3.606135 4.793007 3.323972 3.655367 2.687919 14 H 2.548636 3.104528 5.592397 4.098105 1.103503 15 H 2.978547 5.136639 6.131572 5.427790 2.192854 16 H 3.946758 6.131578 5.136592 5.427769 3.406108 17 H 4.408583 5.592341 3.104475 4.098042 3.785148 18 C 3.551847 3.473539 4.338212 3.346966 1.494542 19 H 4.472621 4.300136 5.344184 4.393148 2.138678 20 H 3.699755 2.703612 4.178221 2.766410 2.147144 21 C 4.081044 4.338126 3.473563 3.346920 2.515150 22 H 4.444839 4.178072 2.703646 2.766310 3.279999 23 H 5.101568 5.344099 4.300129 4.393088 3.267202 11 12 13 14 15 11 C 0.000000 12 C 1.369669 0.000000 13 C 2.390583 1.425948 0.000000 14 H 2.187207 3.385864 3.785146 0.000000 15 H 1.099073 2.160884 3.406108 2.513119 0.000000 16 H 2.160884 1.099073 2.192853 4.317595 2.527221 17 H 3.385864 2.187207 1.103504 4.877237 4.317594 18 C 2.505532 2.891884 2.515153 2.207388 3.465371 19 H 2.972758 3.456285 3.267187 2.585965 3.776669 20 H 3.414898 3.846360 3.280019 2.498201 4.319574 21 C 2.891888 2.505535 1.494543 3.506864 3.982022 22 H 3.846350 3.414896 2.147145 4.170960 4.943616 23 H 3.456314 2.972776 2.138678 4.213886 4.472062 16 17 18 19 20 16 H 0.000000 17 H 2.513118 0.000000 18 C 3.982016 3.506867 0.000000 19 H 4.472026 4.213868 1.124460 0.000000 20 H 4.943625 4.170986 1.124693 1.801141 0.000000 21 C 3.465374 2.207388 1.522490 2.172538 2.178856 22 H 4.319575 2.498211 2.178855 2.904417 2.287357 23 H 3.776684 2.585949 2.172537 2.269643 2.904401 21 22 23 21 C 0.000000 22 H 1.124693 0.000000 23 H 1.124460 1.801140 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): 1.2272063 0.8875132 0.6783264 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.2083520489 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.587073842156E-01 A.U. after 13 cycles Convg = 0.7160D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001145085 -0.000192674 -0.000024477 2 6 0.022754977 -0.011154374 0.020323926 3 1 -0.001919148 0.001422847 -0.000577967 4 6 0.001145254 0.000192843 -0.000024331 5 6 0.022755316 0.011154143 0.020322887 6 1 -0.001919346 -0.001422878 -0.000578072 7 8 -0.000779649 -0.000718727 -0.000319656 8 8 -0.000779670 0.000718987 -0.000319636 9 8 0.001246871 0.000000058 -0.003336737 10 6 -0.028097000 -0.006972224 -0.015326049 11 6 0.004017929 -0.004709515 -0.003644581 12 6 0.004018244 0.004709123 -0.003645029 13 6 -0.028096203 0.006972726 -0.015326788 14 1 -0.000078739 -0.000320886 -0.000223355 15 1 0.001343185 0.000376061 0.001653210 16 1 0.001343093 -0.000376012 0.001653152 17 1 -0.000078662 0.000320877 -0.000223350 18 6 0.000345744 0.000119467 -0.000068967 19 1 0.000473805 0.000221080 -0.000709316 20 1 0.000169424 -0.000133180 0.000586577 21 6 0.000346111 -0.000119766 -0.000068774 22 1 0.000169488 0.000133130 0.000586631 23 1 0.000473887 -0.000221106 -0.000709297 ------------------------------------------------------------------- Cartesian Forces: Max 0.028097000 RMS 0.007987130 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 = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 0.79606 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.357157 -1.139830 -0.231727 2 6 0 -0.174408 -0.732041 -1.043353 3 1 0 0.076219 -1.318503 -1.936442 4 6 0 -1.357118 1.139856 -0.231739 5 6 0 -0.174387 0.732021 -1.043368 6 1 0 0.076246 1.318459 -1.936472 7 8 0 -1.822304 2.217850 0.105329 8 8 0 -1.822379 -2.217806 0.105347 9 8 0 -2.010041 0.000027 0.276183 10 6 0 1.368307 1.339787 0.107899 11 6 0 2.382384 0.681815 -0.665344 12 6 0 2.382349 -0.681940 -0.665305 13 6 0 1.368230 -1.339816 0.107965 14 1 0 1.272925 2.437039 0.031012 15 1 0 3.020136 1.266844 -1.342197 16 1 0 3.020073 -1.267040 -1.342122 17 1 0 1.272795 -2.437068 0.031140 18 6 0 1.031825 0.761320 1.446954 19 1 0 1.771416 1.136545 2.205398 20 1 0 0.023877 1.142896 1.768821 21 6 0 1.031765 -0.761260 1.446987 22 1 0 0.023778 -1.142740 1.768849 23 1 0 1.771307 -1.136510 2.205465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491283 0.000000 3 H 2.234400 1.097433 0.000000 4 C 2.279686 2.358287 3.317228 0.000000 5 C 2.358290 1.464062 2.250563 1.491283 0.000000 6 H 3.317225 2.250564 2.636962 2.234400 1.097433 7 O 3.406462 3.568877 4.503222 1.221508 2.498564 8 O 1.221509 2.498564 2.929561 3.406463 3.568880 9 O 1.408369 2.376267 3.314621 1.408370 2.376270 10 C 3.700270 2.828042 3.593790 2.753773 2.018588 11 C 4.182174 2.946025 3.306865 3.792319 2.585053 12 C 3.792302 2.585041 2.709102 4.182168 2.946033 13 C 2.753746 2.018578 2.418542 3.700229 2.828028 14 H 4.447511 3.645833 4.405346 2.944291 2.481147 15 H 5.117217 3.780206 3.962801 4.517698 3.252739 16 H 4.517666 3.252722 3.003688 5.117216 3.780221 17 H 2.944244 2.481139 2.560148 4.447464 3.645823 18 C 3.484190 3.144321 4.084877 2.944206 2.767221 19 H 4.572683 4.222823 5.104488 3.965775 3.808448 20 H 3.334709 3.385709 4.448617 2.430924 2.848953 21 C 2.944205 2.767219 3.559660 3.484124 3.144290 22 H 2.430904 2.848935 3.709828 3.334587 3.385640 23 H 3.965754 3.808441 4.479044 4.572620 4.222802 6 7 8 9 10 6 H 0.000000 7 O 2.929564 0.000000 8 O 4.503218 4.435656 0.000000 9 O 3.314619 2.232303 2.232304 0.000000 10 C 2.418538 3.309229 4.778802 3.638202 0.000000 11 C 2.709124 4.542327 5.165443 4.543645 1.434986 12 C 3.306897 5.165439 4.542304 4.543629 2.390294 13 C 3.593796 4.778755 3.309208 3.638157 2.679603 14 H 2.560128 3.103870 5.590529 4.095975 1.104071 15 H 3.003716 5.142856 6.139065 5.433844 2.199236 16 H 3.962849 6.139071 5.142808 5.433822 3.409757 17 H 4.405361 5.590474 3.103818 4.095911 3.778842 18 C 3.559650 3.473830 4.338385 3.347122 1.496967 19 H 4.479038 4.300504 5.345770 4.394652 2.145532 20 H 3.709819 2.707603 4.179727 2.769646 2.145907 21 C 4.084854 4.338300 3.473854 3.347077 2.514123 22 H 4.448556 4.179579 2.707638 2.769547 3.275584 23 H 5.104483 5.345685 4.300498 4.394593 3.270205 11 12 13 14 15 11 C 0.000000 12 C 1.363755 0.000000 13 C 2.390294 1.434986 0.000000 14 H 2.190119 3.382855 3.778841 0.000000 15 H 1.098689 2.159331 3.409756 2.511534 0.000000 16 H 2.159332 1.098689 2.199236 4.319517 2.533884 17 H 3.382855 2.190119 1.104071 4.874107 4.319516 18 C 2.508412 2.892845 2.514126 2.207047 3.462412 19 H 2.970054 3.452690 3.270191 2.582196 3.763205 20 H 3.420571 3.849335 3.275604 2.500981 4.321037 21 C 2.892849 2.508415 1.496968 3.506032 3.980750 22 H 3.849326 3.420569 2.145908 4.170763 4.945994 23 H 3.452718 2.970072 2.145532 4.212706 4.463361 16 17 18 19 20 16 H 0.000000 17 H 2.511533 0.000000 18 C 3.980744 3.506035 0.000000 19 H 4.463325 4.212687 1.123844 0.000000 20 H 4.946003 4.170788 1.124792 1.801259 0.000000 21 C 3.462415 2.207046 1.522580 2.173462 2.178353 22 H 4.321039 2.500991 2.178353 2.905160 2.285636 23 H 3.763221 2.582180 2.173461 2.273056 2.905145 21 22 23 21 C 0.000000 22 H 1.124793 0.000000 23 H 1.123844 1.801258 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): 1.2298712 0.8898704 0.6792874 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.4631357381 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.645214534583E-01 A.U. after 13 cycles Convg = 0.6101D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001780925 -0.000193895 0.000483714 2 6 0.027746581 -0.012281484 0.025270911 3 1 -0.001995778 0.001646680 -0.000540533 4 6 0.001781157 0.000194057 0.000483849 5 6 0.027746948 0.012281227 0.025269591 6 1 -0.001996007 -0.001646751 -0.000540592 7 8 -0.001095310 -0.000917566 -0.000547984 8 8 -0.001095336 0.000917834 -0.000547973 9 8 0.001396951 0.000000090 -0.004473363 10 6 -0.033801518 -0.008956553 -0.019432530 11 6 0.004163114 -0.004637173 -0.003861806 12 6 0.004163448 0.004636793 -0.003862249 13 6 -0.033800579 0.008957133 -0.019433500 14 1 -0.000199575 -0.000400400 -0.000317845 15 1 0.001650937 0.000498215 0.002059932 16 1 0.001650854 -0.000498165 0.002059875 17 1 -0.000199482 0.000400387 -0.000317843 18 6 0.000189621 0.000107467 -0.000632382 19 1 0.000634898 0.000293311 -0.000996894 20 1 0.000226565 -0.000150505 0.000753331 21 6 0.000189990 -0.000107799 -0.000632217 22 1 0.000226618 0.000150466 0.000753384 23 1 0.000634978 -0.000293372 -0.000996876 ------------------------------------------------------------------- Cartesian Forces: Max 0.033801518 RMS 0.009701744 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 = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 1.06139 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.356171 -1.139897 -0.231351 2 6 0 -0.160865 -0.737765 -1.030719 3 1 0 0.065932 -1.310162 -1.940771 4 6 0 -1.356131 1.139924 -0.231363 5 6 0 -0.160844 0.737745 -1.030735 6 1 0 0.065957 1.310117 -1.940801 7 8 0 -1.822734 2.217509 0.105093 8 8 0 -1.822810 -2.217465 0.105112 9 8 0 -2.009560 0.000027 0.274460 10 6 0 1.351748 1.335354 0.098324 11 6 0 2.384322 0.679532 -0.667149 12 6 0 2.384287 -0.679657 -0.667111 13 6 0 1.351671 -1.335383 0.098390 14 1 0 1.271298 2.435024 0.028908 15 1 0 3.030411 1.270255 -1.330376 16 1 0 3.030348 -1.270451 -1.330301 17 1 0 1.271169 -2.435054 0.029037 18 6 0 1.031857 0.761351 1.446475 19 1 0 1.775477 1.138390 2.199164 20 1 0 0.025175 1.142104 1.773382 21 6 0 1.031797 -0.761291 1.446508 22 1 0 0.025077 -1.141949 1.773410 23 1 0 1.775369 -1.138355 2.199231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493136 0.000000 3 H 2.230130 1.098758 0.000000 4 C 2.279821 2.365026 3.308664 0.000000 5 C 2.365029 1.475510 2.252446 1.493136 0.000000 6 H 3.308661 2.252447 2.620278 2.230130 1.098758 7 O 3.406326 3.575685 4.494116 1.221520 2.498337 8 O 1.221520 2.498336 2.928512 3.406327 3.575688 9 O 1.407903 2.380232 3.306283 1.407904 2.380234 10 C 3.683528 2.803669 3.579104 2.734867 1.979860 11 C 4.182288 2.935795 3.309974 3.793792 2.571663 12 C 3.793775 2.571651 2.719286 4.182282 2.935804 13 C 2.734840 1.979849 2.410796 3.683487 2.803656 14 H 4.444254 3.638749 4.399882 2.940819 2.460616 15 H 5.124333 3.782351 3.977344 4.523999 3.249224 16 H 4.523968 3.249207 3.026882 5.124332 3.782367 17 H 2.940773 2.460608 2.568681 4.444207 3.638740 18 C 3.483178 3.131522 4.086271 2.942949 2.749484 19 H 4.572222 4.207318 5.104607 3.964144 3.787097 20 H 3.336855 3.381051 4.450865 2.434546 2.839222 21 C 2.942948 2.749482 3.564802 3.483112 3.131490 22 H 2.434526 2.839204 3.718213 3.336734 3.380983 23 H 3.964123 3.787090 4.482333 4.572159 4.207298 6 7 8 9 10 6 H 0.000000 7 O 2.928515 0.000000 8 O 4.494111 4.434975 0.000000 9 O 3.306281 2.231775 2.231776 0.000000 10 C 2.410793 3.294780 4.764492 3.621121 0.000000 11 C 2.719309 4.545443 5.166134 4.544729 1.443005 12 C 3.310006 5.166130 4.545420 4.544713 2.390042 13 C 3.579110 4.764445 3.294760 3.621077 2.670737 14 H 2.568661 3.102604 5.587931 4.093109 1.104792 15 H 3.026911 5.148872 6.146427 5.439696 2.205297 16 H 3.977393 6.146433 5.148824 5.439674 3.413047 17 H 4.399897 5.587876 3.102553 4.093047 3.771905 18 C 3.564792 3.473959 4.338402 3.347157 1.499773 19 H 4.482328 4.300786 5.347381 4.396233 2.152178 20 H 3.718205 2.711909 4.181493 2.773312 2.145451 21 C 4.086250 4.338317 3.473984 3.347111 2.513143 22 H 4.450805 4.181345 2.711944 2.773213 3.271544 23 H 5.104603 5.347297 4.300780 4.396174 3.272996 11 12 13 14 15 11 C 0.000000 12 C 1.359189 0.000000 13 C 2.390042 1.443005 0.000000 14 H 2.192047 3.380004 3.771904 0.000000 15 H 1.098296 2.158600 3.413047 2.509745 0.000000 16 H 2.158600 1.098296 2.205297 4.321140 2.540705 17 H 3.380004 2.192047 1.104792 4.870078 4.321139 18 C 2.510630 2.893582 2.513147 2.206356 3.458916 19 H 2.965973 3.448402 3.272982 2.577881 3.748320 20 H 3.425747 3.852302 3.271564 2.503528 4.322173 21 C 2.893586 2.510633 1.499774 3.504766 3.979035 22 H 3.852293 3.425745 2.145451 4.170263 4.948156 23 H 3.448431 2.965991 2.152179 4.211108 4.453612 16 17 18 19 20 16 H 0.000000 17 H 2.509744 0.000000 18 C 3.979029 3.504769 0.000000 19 H 4.453576 4.211090 1.123241 0.000000 20 H 4.948165 4.170288 1.124834 1.801350 0.000000 21 C 3.458919 2.206355 1.522642 2.174474 2.177854 22 H 4.322175 2.503538 2.177853 2.906047 2.284053 23 H 3.748336 2.577865 2.174474 2.276745 2.906032 21 22 23 21 C 0.000000 22 H 1.124834 0.000000 23 H 1.123241 1.801349 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): 1.2328108 0.8923750 0.6802925 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.7510922156 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.713046636886E-01 A.U. after 13 cycles Convg = 0.4338D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002516098 -0.000196124 0.001195018 2 6 0.031505984 -0.012635871 0.029228982 3 1 -0.001880500 0.001802708 -0.000370074 4 6 0.002516376 0.000196285 0.001195136 5 6 0.031506338 0.012635555 0.029227517 6 1 -0.001880736 -0.001802777 -0.000370165 7 8 -0.001379503 -0.001127589 -0.000842315 8 8 -0.001379537 0.001127865 -0.000842316 9 8 0.001438167 0.000000121 -0.005570289 10 6 -0.037915440 -0.010633890 -0.022828446 11 6 0.003930492 -0.004127163 -0.003763979 12 6 0.003930841 0.004126823 -0.003764400 13 6 -0.037914385 0.010634505 -0.022829611 14 1 -0.000355125 -0.000499309 -0.000424893 15 1 0.001850396 0.000587299 0.002401886 16 1 0.001850316 -0.000587236 0.002401836 17 1 -0.000355018 0.000499299 -0.000424898 18 6 -0.000063973 0.000084641 -0.001408513 19 1 0.000784674 0.000353134 -0.001293027 20 1 0.000286671 -0.000148554 0.000891939 21 6 -0.000063606 -0.000085016 -0.001408373 22 1 0.000286717 0.000148520 0.000891992 23 1 0.000784753 -0.000353227 -0.001293007 ------------------------------------------------------------------- Cartesian Forces: Max 0.037915440 RMS 0.011001433 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 = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 1.32673 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.354967 -1.139969 -0.230691 2 6 0 -0.147274 -0.742962 -1.017875 3 1 0 0.057420 -1.301731 -1.943227 4 6 0 -1.354927 1.139995 -0.230703 5 6 0 -0.147253 0.742942 -1.017891 6 1 0 0.057444 1.301686 -1.943258 7 8 0 -1.823203 2.217132 0.104782 8 8 0 -1.823278 -2.217088 0.104800 9 8 0 -2.009124 0.000027 0.272573 10 6 0 1.335378 1.330702 0.088382 11 6 0 2.385897 0.677786 -0.668676 12 6 0 2.385863 -0.677911 -0.668638 13 6 0 1.335302 -1.330731 0.088447 14 1 0 1.269029 2.432611 0.026465 15 1 0 3.040416 1.273696 -1.318178 16 1 0 3.040352 -1.273892 -1.318103 17 1 0 1.268900 -2.432640 0.026594 18 6 0 1.031766 0.761369 1.445695 19 1 0 1.779850 1.140321 2.192101 20 1 0 0.026641 1.141433 1.778124 21 6 0 1.031706 -0.761309 1.445728 22 1 0 0.026543 -1.141277 1.778153 23 1 0 1.779742 -1.140287 2.192168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495257 0.000000 3 H 2.225709 1.100182 0.000000 4 C 2.279965 2.371412 3.299923 0.000000 5 C 2.371415 1.485904 2.253625 1.495258 0.000000 6 H 3.299919 2.253625 2.603417 2.225709 1.100181 7 O 3.406158 3.582074 4.484805 1.221497 2.498488 8 O 1.221497 2.498487 2.927340 3.406160 3.582077 9 O 1.407404 2.384067 3.297719 1.407405 2.384069 10 C 3.666603 2.778874 3.562347 2.715866 1.941004 11 C 4.182120 2.925307 3.311310 3.794632 2.557938 12 C 3.794615 2.557925 2.726789 4.182115 2.925316 13 C 2.715839 1.940992 2.400317 3.666562 2.778861 14 H 4.440136 3.630540 4.392379 2.936348 2.439573 15 H 5.131062 3.783974 3.990210 4.529847 3.245474 16 H 4.529816 3.245456 3.047858 5.131060 3.783989 17 H 2.936302 2.439564 2.574264 4.440090 3.630531 18 C 3.481645 3.118065 4.085404 2.941084 2.731242 19 H 4.571293 4.191003 5.102090 3.961920 3.765061 20 H 3.339008 3.376211 4.451792 2.438056 2.829617 21 C 2.941083 2.731240 3.567395 3.481580 3.118034 22 H 2.438037 2.829600 3.724965 3.338887 3.376144 23 H 3.961900 3.765054 4.482628 4.571231 4.190983 6 7 8 9 10 6 H 0.000000 7 O 2.927344 0.000000 8 O 4.484800 4.434220 0.000000 9 O 3.297716 2.231205 2.231207 0.000000 10 C 2.400316 3.280649 4.750178 3.604208 0.000000 11 C 2.726812 4.548005 5.166790 4.545495 1.450182 12 C 3.311343 5.166787 4.547982 4.545480 2.389796 13 C 3.562353 4.750131 3.280628 3.604164 2.661433 14 H 2.574245 3.100720 5.584639 4.089538 1.105639 15 H 3.047889 5.154577 6.153532 5.445234 2.211066 16 H 3.990258 6.153537 5.154530 5.445212 3.415999 17 H 4.392394 5.584585 3.100669 4.089476 3.764436 18 C 3.567387 3.473923 4.338258 3.347069 1.502870 19 H 4.482624 4.300979 5.348977 4.397861 2.158573 20 H 3.724958 2.716455 4.183524 2.777378 2.145657 21 C 4.085384 4.338174 3.473948 3.347024 2.512194 22 H 4.451732 4.183377 2.716489 2.777279 3.267882 23 H 5.102087 5.348893 4.300972 4.397802 3.275540 11 12 13 14 15 11 C 0.000000 12 C 1.355697 0.000000 13 C 2.389796 1.450183 0.000000 14 H 2.193177 3.377252 3.764435 0.000000 15 H 1.097887 2.158498 3.415998 2.507780 0.000000 16 H 2.158498 1.097887 2.211066 4.322454 2.547588 17 H 3.377252 2.193177 1.105640 4.865250 4.322453 18 C 2.512215 2.894047 2.512198 2.205347 3.454873 19 H 2.960621 3.443406 3.275527 2.573117 3.732140 20 H 3.430436 3.855202 3.267903 2.505789 4.322895 21 C 2.894052 2.512218 1.502872 3.503106 3.976850 22 H 3.855193 3.430434 2.145658 4.169515 4.950029 23 H 3.443434 2.960639 2.158573 4.209120 4.442875 16 17 18 19 20 16 H 0.000000 17 H 2.507778 0.000000 18 C 3.976844 3.503110 0.000000 19 H 4.442840 4.209102 1.122656 0.000000 20 H 4.950038 4.169539 1.124826 1.801422 0.000000 21 C 3.454876 2.205346 1.522679 2.175544 2.177400 22 H 4.322897 2.505799 2.177399 2.907083 2.282710 23 H 3.732157 2.573101 2.175543 2.280608 2.907068 21 22 23 21 C 0.000000 22 H 1.124826 0.000000 23 H 1.122656 1.801421 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): 1.2360078 0.8950202 0.6813384 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.0705551532 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.788294606288E-01 A.U. after 13 cycles Convg = 0.2965D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003316393 -0.000191061 0.002003529 2 6 0.034371429 -0.012558702 0.032476271 3 1 -0.001655832 0.001905825 -0.000131240 4 6 0.003316710 0.000191227 0.002003628 5 6 0.034371780 0.012558358 0.032474666 6 1 -0.001656071 -0.001905913 -0.000131318 7 8 -0.001628428 -0.001331639 -0.001174524 8 8 -0.001628471 0.001331925 -0.001174537 9 8 0.001413156 0.000000144 -0.006609746 10 6 -0.040936118 -0.012059338 -0.025646645 11 6 0.003479229 -0.003515288 -0.003480316 12 6 0.003479587 0.003515013 -0.003480710 13 6 -0.040934937 0.012059958 -0.025647953 14 1 -0.000526377 -0.000596308 -0.000538102 15 1 0.001972327 0.000656075 0.002685492 16 1 0.001972251 -0.000655998 0.002685449 17 1 -0.000526260 0.000596302 -0.000538116 18 6 -0.000368049 0.000056735 -0.002308036 19 1 0.000920181 0.000399931 -0.001584471 20 1 0.000347441 -0.000131908 0.001004493 21 6 -0.000367680 -0.000057158 -0.002307914 22 1 0.000347480 0.000131875 0.001004549 23 1 0.000920259 -0.000400054 -0.001584449 ------------------------------------------------------------------- Cartesian Forces: Max 0.040936118 RMS 0.012016856 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 = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 1.59209 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.353541 -1.140038 -0.229761 2 6 0 -0.133688 -0.747709 -1.004847 3 1 0 0.050617 -1.293330 -1.944019 4 6 0 -1.353501 1.140065 -0.229773 5 6 0 -0.133667 0.747689 -1.004864 6 1 0 0.050641 1.293284 -1.944050 7 8 0 -1.823702 2.216723 0.104394 8 8 0 -1.823778 -2.216678 0.104412 9 8 0 -2.008731 0.000027 0.270535 10 6 0 1.319202 1.325876 0.078156 11 6 0 2.387148 0.676439 -0.669952 12 6 0 2.387113 -0.676564 -0.669914 13 6 0 1.319127 -1.325904 0.078221 14 1 0 1.266159 2.429865 0.023692 15 1 0 3.050058 1.277139 -1.305683 16 1 0 3.049995 -1.277334 -1.305608 17 1 0 1.266030 -2.429894 0.023820 18 6 0 1.031560 0.761376 1.444617 19 1 0 1.784486 1.142298 2.184273 20 1 0 0.028269 1.140910 1.782978 21 6 0 1.031499 -0.761316 1.444650 22 1 0 0.028171 -1.140755 1.783007 23 1 0 1.784379 -1.142265 2.184340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497572 0.000000 3 H 2.221224 1.101687 0.000000 4 C 2.280103 2.377472 3.291139 0.000000 5 C 2.377476 1.495398 2.254269 1.497572 0.000000 6 H 3.291135 2.254270 2.586614 2.221224 1.101687 7 O 3.405959 3.588094 4.475437 1.221453 2.498947 8 O 1.221453 2.498946 2.926089 3.405960 3.588097 9 O 1.406882 2.387780 3.289063 1.406883 2.387783 10 C 3.649534 2.753823 3.543831 2.696793 1.902120 11 C 4.181639 2.914613 3.310983 3.794886 2.543963 12 C 3.794870 2.543950 2.731841 4.181634 2.914621 13 C 2.696767 1.902108 2.387390 3.649493 2.753810 14 H 4.435231 3.621386 4.383104 2.930946 2.418089 15 H 5.137318 3.785070 4.001428 4.535163 3.241437 16 H 4.535132 3.241419 3.066608 5.137316 3.785084 17 H 2.930901 2.418080 2.577091 4.435184 3.621377 18 C 3.479601 3.104032 4.082513 2.938622 2.712544 19 H 4.569883 4.173967 5.097193 3.959114 3.742408 20 H 3.341144 3.371213 4.451576 2.441404 2.820090 21 C 2.938622 2.712541 3.567666 3.479536 3.104001 22 H 2.441385 2.820073 3.730215 3.341024 3.371147 23 H 3.959094 3.742401 4.480189 4.569821 4.173948 6 7 8 9 10 6 H 0.000000 7 O 2.926093 0.000000 8 O 4.475431 4.433401 0.000000 9 O 3.289059 2.230601 2.230602 0.000000 10 C 2.387389 3.266825 4.735895 3.587481 0.000000 11 C 2.731865 4.550093 5.167365 4.545965 1.456689 12 C 3.311016 5.167362 4.550070 4.545950 2.389520 13 C 3.543837 4.735849 3.266805 3.587438 2.651780 14 H 2.577073 3.098255 5.580734 4.085333 1.106604 15 H 3.066639 5.159910 6.160309 5.450396 2.216584 16 H 4.001476 6.160313 5.159863 5.450374 3.418647 17 H 4.383120 5.580680 3.098204 4.085271 3.756539 18 C 3.567659 3.473723 4.337961 3.346862 1.506192 19 H 4.480186 4.301083 5.350525 4.399508 2.164698 20 H 3.730208 2.721179 4.185816 2.781810 2.146425 21 C 4.082493 4.337877 3.473748 3.346817 2.511264 22 H 4.451517 4.185670 2.721214 2.781712 3.264589 23 H 5.097190 5.350441 4.301077 4.399450 3.277822 11 12 13 14 15 11 C 0.000000 12 C 1.353003 0.000000 13 C 2.389520 1.456689 0.000000 14 H 2.193687 3.374541 3.756538 0.000000 15 H 1.097472 2.158854 3.418646 2.505656 0.000000 16 H 2.158855 1.097472 2.216584 4.323474 2.554473 17 H 3.374541 2.193686 1.106604 4.859758 4.323474 18 C 2.513212 2.894207 2.511269 2.204069 3.450289 19 H 2.954120 3.437703 3.277809 2.567995 3.714787 20 H 3.434663 3.857984 3.264611 2.507761 4.323146 21 C 2.894212 2.513215 1.506193 3.501117 3.974192 22 H 3.857975 3.434662 2.146426 4.168588 4.951567 23 H 3.437731 2.954138 2.164699 4.206787 4.431220 16 17 18 19 20 16 H 0.000000 17 H 2.505654 0.000000 18 C 3.974186 3.501120 0.000000 19 H 4.431185 4.206769 1.122092 0.000000 20 H 4.951575 4.168612 1.124779 1.801483 0.000000 21 C 3.450292 2.204067 1.522692 2.176644 2.177017 22 H 4.323149 2.507771 2.177016 2.908262 2.281665 23 H 3.714803 2.567979 2.176643 2.284563 2.908247 21 22 23 21 C 0.000000 22 H 1.124779 0.000000 23 H 1.122092 1.801482 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): 1.2394405 0.8977950 0.6824214 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.4191739057 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.869386115094E-01 A.U. after 12 cycles Convg = 0.7695D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004139392 -0.000179188 0.002843629 2 6 0.036536971 -0.012275083 0.035159140 3 1 -0.001381219 0.001971903 0.000131898 4 6 0.004139739 0.000179357 0.002843700 5 6 0.036537338 0.012274720 0.035157476 6 1 -0.001381448 -0.001971994 0.000131807 7 8 -0.001839040 -0.001523170 -0.001525671 8 8 -0.001839094 0.001523469 -0.001525701 9 8 0.001355828 0.000000166 -0.007583921 10 6 -0.043159117 -0.013240637 -0.027950322 11 6 0.002926032 -0.002924243 -0.003106185 12 6 0.002926402 0.002924042 -0.003106548 13 6 -0.043157788 0.013241235 -0.027951718 14 1 -0.000697175 -0.000685918 -0.000650858 15 1 0.002035565 0.000708828 0.002923918 16 1 0.002035494 -0.000708739 0.002923880 17 1 -0.000697048 0.000685913 -0.000650880 18 6 -0.000687705 0.000027290 -0.003262438 19 1 0.001039826 0.000434700 -0.001862398 20 1 0.000407221 -0.000104898 0.001092920 21 6 -0.000687335 -0.000027768 -0.003262333 22 1 0.000407254 0.000104864 0.001092977 23 1 0.001039906 -0.000434850 -0.001862372 ------------------------------------------------------------------- Cartesian Forces: Max 0.043159117 RMS 0.012817920 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 = 0.26536 NET REACTION COORDINATE UP TO THIS POINT = 1.85744 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.351896 -1.140102 -0.228577 2 6 0 -0.120149 -0.752082 -0.991657 3 1 0 0.045354 -1.285011 -1.943392 4 6 0 -1.351856 1.140128 -0.228589 5 6 0 -0.120127 0.752062 -0.991674 6 1 0 0.045376 1.284965 -1.943424 7 8 0 -1.824226 2.216285 0.103930 8 8 0 -1.824302 -2.216240 0.103949 9 8 0 -2.008376 0.000027 0.268352 10 6 0 1.303220 1.320918 0.067718 11 6 0 2.388112 0.675391 -0.671008 12 6 0 2.388078 -0.675517 -0.670970 13 6 0 1.303145 -1.320946 0.067783 14 1 0 1.262745 2.426849 0.020604 15 1 0 3.059311 1.280575 -1.292919 16 1 0 3.059248 -1.280771 -1.292845 17 1 0 1.262617 -2.426878 0.020732 18 6 0 1.031249 0.761372 1.443249 19 1 0 1.789351 1.144294 2.175732 20 1 0 0.030057 1.140549 1.787899 21 6 0 1.031189 -0.761312 1.443282 22 1 0 0.029959 -1.140394 1.787928 23 1 0 1.789244 -1.144261 2.175799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500017 0.000000 3 H 2.216731 1.103270 0.000000 4 C 2.280230 2.383241 3.282385 0.000000 5 C 2.383245 1.504144 2.254510 1.500017 0.000000 6 H 3.282380 2.254511 2.569977 2.216731 1.103270 7 O 3.405729 3.593799 4.466087 1.221399 2.499651 8 O 1.221399 2.499650 2.924792 3.405730 3.593803 9 O 1.406342 2.391378 3.280387 1.406343 2.391381 10 C 3.632362 2.728660 3.523871 2.677670 1.863284 11 C 4.180840 2.903768 3.309178 3.794612 2.529816 12 C 3.794596 2.529803 2.734758 4.180834 2.903777 13 C 2.677644 1.863272 2.372373 3.632321 2.728647 14 H 4.429625 3.611464 4.372325 2.924703 2.396238 15 H 5.143078 3.785687 4.011146 4.539926 3.237114 16 H 4.539894 3.237095 3.083308 5.143076 3.785701 17 H 2.924658 2.396229 2.577474 4.429579 3.611455 18 C 3.477066 3.089503 4.077869 2.935591 2.693438 19 H 4.567997 4.156294 5.090210 3.955750 3.719195 20 H 3.343253 3.366088 4.450406 2.444567 2.810606 21 C 2.935590 2.693435 3.565907 3.477001 3.089473 22 H 2.444549 2.810589 3.734154 3.343133 3.366022 23 H 3.955730 3.719188 4.475344 4.567935 4.156275 6 7 8 9 10 6 H 0.000000 7 O 2.924796 0.000000 8 O 4.466080 4.432525 0.000000 9 O 3.280383 2.229965 2.229966 0.000000 10 C 2.372374 3.253293 4.721673 3.570949 0.000000 11 C 2.734782 4.551778 5.167836 4.546165 1.462673 12 C 3.309211 5.167832 4.551755 4.546151 2.389211 13 C 3.523877 4.721627 3.253273 3.570905 2.641865 14 H 2.577458 3.095266 5.576296 4.080573 1.107673 15 H 3.083339 5.164851 6.166737 5.455165 2.221895 16 H 4.011193 6.166741 5.164803 5.455143 3.421045 17 H 4.372341 5.576243 3.095216 4.080511 3.748311 18 C 3.565901 3.473368 4.337520 3.346543 1.509684 19 H 4.475341 4.301101 5.352005 4.401156 2.170539 20 H 3.734148 2.726046 4.188361 2.786579 2.147673 21 C 4.077850 4.337435 3.473393 3.346499 2.510351 22 H 4.450348 4.188215 2.726081 2.786482 3.261652 23 H 5.090207 5.351923 4.301095 4.401098 3.279837 11 12 13 14 15 11 C 0.000000 12 C 1.350908 0.000000 13 C 2.389211 1.462674 0.000000 14 H 2.193715 3.371842 3.748310 0.000000 15 H 1.097055 2.159553 3.421045 2.503385 0.000000 16 H 2.159554 1.097055 2.221895 4.324235 2.561346 17 H 3.371842 2.193714 1.107674 4.853727 4.324235 18 C 2.513673 2.894055 2.510356 2.202572 3.445174 19 H 2.946576 3.431311 3.279826 2.562584 3.696337 20 H 3.438462 3.860621 3.261674 2.509466 4.322896 21 C 2.894060 2.513676 1.509685 3.498858 3.971068 22 H 3.860613 3.438461 2.147674 4.167544 4.952746 23 H 3.431339 2.946594 2.170540 4.204152 4.418700 16 17 18 19 20 16 H 0.000000 17 H 2.503384 0.000000 18 C 3.971062 3.498861 0.000000 19 H 4.418665 4.204134 1.121551 0.000000 20 H 4.952754 4.167568 1.124698 1.801539 0.000000 21 C 3.445177 2.202570 1.522685 2.177757 2.176719 22 H 4.322899 2.509476 2.176718 2.909579 2.280943 23 H 3.696354 2.562568 2.177757 2.288555 2.909564 21 22 23 21 C 0.000000 22 H 1.124698 0.000000 23 H 1.121551 1.801539 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): 1.2430830 0.9006858 0.6835359 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.7941350918 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.955033220778E-01 A.U. after 12 cycles Convg = 0.6284D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004948577 -0.000162425 0.003674484 2 6 0.038040215 -0.011883548 0.037290313 3 1 -0.001095412 0.002014339 0.000396921 4 6 0.004948962 0.000162600 0.003674540 5 6 0.038040663 0.011883202 0.037288639 6 1 -0.001095632 -0.002014440 0.000396837 7 8 -0.002011780 -0.001697349 -0.001881671 8 8 -0.002011841 0.001697661 -0.001881712 9 8 0.001287737 0.000000187 -0.008487709 10 6 -0.044671621 -0.014152435 -0.029727320 11 6 0.002338703 -0.002410026 -0.002693151 12 6 0.002339092 0.002409903 -0.002693490 13 6 -0.044670094 0.014152976 -0.029728730 14 1 -0.000856746 -0.000762262 -0.000757641 15 1 0.002053358 0.000748878 0.003125330 16 1 0.002053294 -0.000748774 0.003125297 17 1 -0.000856610 0.000762258 -0.000757671 18 6 -0.000998475 -0.000001836 -0.004220179 19 1 0.001142729 0.000458388 -0.002120443 20 1 0.000465070 -0.000070956 0.001158893 21 6 -0.000998097 0.000001303 -0.004220074 22 1 0.000465097 0.000070918 0.001158951 23 1 0.001142810 -0.000458561 -0.002120415 ------------------------------------------------------------------- Cartesian Forces: Max 0.044671621 RMS 0.013416880 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 = 0.26537 NET REACTION COORDINATE UP TO THIS POINT = 2.12281 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.350038 -1.140159 -0.227153 2 6 0 -0.106693 -0.756146 -0.978319 3 1 0 0.041426 -1.276775 -1.941568 4 6 0 -1.349998 1.140185 -0.227165 5 6 0 -0.106671 0.756126 -0.978337 6 1 0 0.041447 1.276728 -1.941600 7 8 0 -1.824772 2.215820 0.103392 8 8 0 -1.824847 -2.215775 0.103410 9 8 0 -2.008052 0.000027 0.266023 10 6 0 1.287426 1.315871 0.057129 11 6 0 2.388829 0.674566 -0.671871 12 6 0 2.388794 -0.674691 -0.671833 13 6 0 1.287351 -1.315899 0.057193 14 1 0 1.258844 2.423621 0.017216 15 1 0 3.068193 1.284016 -1.279864 16 1 0 3.068129 -1.284210 -1.279790 17 1 0 1.258717 -2.423650 0.017345 18 6 0 1.030846 0.761359 1.441603 19 1 0 1.794428 1.146292 2.166507 20 1 0 0.032008 1.140354 1.792866 21 6 0 1.030786 -0.761299 1.441637 22 1 0 0.031910 -1.140199 1.792895 23 1 0 1.794322 -1.146260 2.166575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502539 0.000000 3 H 2.212250 1.104917 0.000000 4 C 2.280344 2.388747 3.273673 0.000000 5 C 2.388752 1.512272 2.254425 1.502539 0.000000 6 H 3.273668 2.254426 2.553504 2.212250 1.104916 7 O 3.405470 3.599233 4.456767 1.221338 2.500543 8 O 1.221338 2.500542 2.923462 3.405471 3.599236 9 O 1.405784 2.394860 3.271703 1.405785 2.394863 10 C 3.615123 2.703512 3.502730 2.658513 1.824558 11 C 4.179727 2.892832 3.306079 3.793862 2.515570 12 C 3.793846 2.515556 2.735849 4.179722 2.892841 13 C 2.658488 1.824546 2.355611 3.615083 2.703499 14 H 4.423405 3.600931 4.360261 2.917703 2.374089 15 H 5.148357 3.785907 4.019555 4.544147 3.232545 16 H 4.544116 3.232526 3.098215 5.148355 3.785921 17 H 2.917658 2.374081 2.575744 4.423359 3.600922 18 C 3.474065 3.074548 4.071706 2.932016 2.673965 19 H 4.565647 4.138051 5.081393 3.951851 3.695464 20 H 3.345335 3.360866 4.448437 2.447543 2.801148 21 C 2.932016 2.673962 3.562390 3.474000 3.074518 22 H 2.447524 2.801131 3.736971 3.345216 3.360801 23 H 3.951831 3.695457 4.468390 4.565585 4.138033 6 7 8 9 10 6 H 0.000000 7 O 2.923466 0.000000 8 O 4.456759 4.431595 0.000000 9 O 3.271699 2.229300 2.229302 0.000000 10 C 2.355612 3.240034 4.707538 3.554611 0.000000 11 C 2.735875 4.553122 5.168191 4.546120 1.468265 12 C 3.306113 5.168187 4.553100 4.546105 2.388877 13 C 3.502737 4.707492 3.240014 3.554568 2.631770 14 H 2.575729 3.091811 5.571407 4.075331 1.108837 15 H 3.098247 5.169406 6.172830 5.459547 2.227037 16 H 4.019602 6.172834 5.169359 5.459525 3.423256 17 H 4.360276 5.571354 3.091761 4.075270 3.739843 18 C 3.562384 3.472869 4.336943 3.346120 1.513303 19 H 4.468389 4.301040 5.353412 4.402797 2.176071 20 H 3.736966 2.731040 4.191154 2.791673 2.149340 21 C 4.071687 4.336859 3.472894 3.346076 2.509455 22 H 4.448380 4.191009 2.731075 2.791576 3.259062 23 H 5.081391 5.353330 4.301034 4.402739 3.281585 11 12 13 14 15 11 C 0.000000 12 C 1.349257 0.000000 13 C 2.388877 1.468265 0.000000 14 H 2.193376 3.369141 3.739842 0.000000 15 H 1.096641 2.160513 3.423255 2.500972 0.000000 16 H 2.160513 1.096641 2.227037 4.324783 2.568226 17 H 3.369141 2.193376 1.108837 4.847271 4.324782 18 C 2.513647 2.893592 2.509460 2.200903 3.439526 19 H 2.938065 3.424241 3.281573 2.556926 3.676808 20 H 3.441873 3.863104 3.259084 2.510942 4.322120 21 C 2.893596 2.513651 1.513305 3.496384 3.967481 22 H 3.863095 3.441872 2.149341 4.166439 4.953552 23 H 3.424269 2.938083 2.176072 4.201253 4.405330 16 17 18 19 20 16 H 0.000000 17 H 2.500970 0.000000 18 C 3.967475 3.496387 0.000000 19 H 4.405295 4.201235 1.121034 0.000000 20 H 4.953560 4.166463 1.124589 1.801602 0.000000 21 C 3.439529 2.200902 1.522659 2.178874 2.176513 22 H 4.322124 2.510952 2.176512 2.911031 2.280554 23 H 3.676825 2.556910 2.178873 2.292552 2.911016 21 22 23 21 C 0.000000 22 H 1.124589 0.000000 23 H 1.121034 1.801601 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): 1.2469127 0.9036802 0.6846761 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1929615330 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.104388577878 A.U. after 12 cycles Convg = 0.6277D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005710250 -0.000144029 0.004470678 2 6 0.038786317 -0.011387181 0.038782341 3 1 -0.000821890 0.002037589 0.000643307 4 6 0.005710672 0.000144212 0.004470717 5 6 0.038786908 0.011386892 0.038780754 6 1 -0.000822094 -0.002037694 0.000643228 7 8 -0.002148814 -0.001849917 -0.002231444 8 8 -0.002148885 0.001850243 -0.002231497 9 8 0.001219244 0.000000208 -0.009314204 10 6 -0.045394691 -0.014734481 -0.030891208 11 6 0.001754690 -0.001973562 -0.002265083 12 6 0.001755108 0.001973517 -0.002265393 13 6 -0.045392897 0.014734917 -0.030892537 14 1 -0.000997756 -0.000820166 -0.000854203 15 1 0.002033562 0.000777137 0.003294199 16 1 0.002033508 -0.000777019 0.003294168 17 1 -0.000997610 0.000820161 -0.000854239 18 6 -0.001281770 -0.000029359 -0.005140352 19 1 0.001228159 0.000471314 -0.002353031 20 1 0.000520553 -0.000032712 0.001203491 21 6 -0.001281380 0.000028769 -0.005140244 22 1 0.000520575 0.000032669 0.001203551 23 1 0.001228242 -0.000471507 -0.002352998 ------------------------------------------------------------------- Cartesian Forces: Max 0.045394691 RMS 0.013781144 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 = 0.26537 NET REACTION COORDINATE UP TO THIS POINT = 2.38818 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.347965 -1.140210 -0.225490 2 6 0 -0.093360 -0.759949 -0.964839 3 1 0 0.038616 -1.268572 -1.938738 4 6 0 -1.347925 1.140236 -0.225502 5 6 0 -0.093338 0.759928 -0.964858 6 1 0 0.038637 1.268525 -1.938771 7 8 0 -1.825338 2.215327 0.102775 8 8 0 -1.825414 -2.215283 0.102794 9 8 0 -2.007752 0.000027 0.263537 10 6 0 1.271820 1.310774 0.046435 11 6 0 2.389328 0.673907 -0.672563 12 6 0 2.389294 -0.674032 -0.672525 13 6 0 1.271746 -1.310802 0.046499 14 1 0 1.254496 2.420228 0.013530 15 1 0 3.076764 1.287487 -1.266430 16 1 0 3.076700 -1.287681 -1.266356 17 1 0 1.254369 -2.420257 0.013658 18 6 0 1.030360 0.761337 1.439683 19 1 0 1.799734 1.148286 2.156582 20 1 0 0.034138 1.140327 1.797883 21 6 0 1.030301 -0.761278 1.439716 22 1 0 0.034040 -1.140172 1.797913 23 1 0 1.799628 -1.148255 2.156649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505081 0.000000 3 H 2.207782 1.106614 0.000000 4 C 2.280446 2.394005 3.264971 0.000000 5 C 2.394009 1.519878 2.254034 1.505082 0.000000 6 H 3.264965 2.254035 2.537097 2.207782 1.106613 7 O 3.405183 3.604417 4.447433 1.221274 2.501570 8 O 1.221274 2.501569 2.922109 3.405185 3.604421 9 O 1.405207 2.398201 3.262971 1.405208 2.398205 10 C 3.597852 2.678486 3.480623 2.639337 1.786001 11 C 4.178308 2.881859 3.301859 3.792676 2.501293 12 C 3.792660 2.501280 2.735409 4.178302 2.881868 13 C 2.639312 1.785989 2.337426 3.597812 2.678474 14 H 4.416633 3.589909 4.347064 2.910002 2.351700 15 H 5.153202 3.785847 4.026882 4.547867 3.227818 16 H 4.547836 3.227800 3.111658 5.153199 3.785861 17 H 2.909958 2.351692 2.572214 4.416588 3.589901 18 C 3.470607 3.059214 4.064212 2.927909 2.654151 19 H 4.562838 4.119277 5.070936 3.947423 3.671230 20 H 3.347401 3.355583 4.445802 2.450344 2.791718 21 C 2.927909 2.654148 3.557350 3.470543 3.059184 22 H 2.450326 2.791702 3.738859 3.347282 3.355519 23 H 3.947404 3.671223 4.459578 4.562777 4.119259 6 7 8 9 10 6 H 0.000000 7 O 2.922113 0.000000 8 O 4.447425 4.430610 0.000000 9 O 3.262967 2.228604 2.228606 0.000000 10 C 2.337428 3.227038 4.693518 3.538472 0.000000 11 C 2.735435 4.554179 5.168428 4.545846 1.473562 12 C 3.301893 5.168425 4.554156 4.545832 2.388538 13 C 3.480629 4.693473 3.227019 3.538430 2.621576 14 H 2.572200 3.087932 5.566127 4.069661 1.110076 15 H 3.111691 5.173608 6.178634 5.463575 2.232035 16 H 4.026929 6.178637 5.173561 5.463553 3.425344 17 H 4.347079 5.566074 3.087883 4.069601 3.731216 18 C 3.557345 3.472236 4.336241 3.345600 1.517011 19 H 4.459578 4.300913 5.354749 4.404438 2.181241 20 H 3.738855 2.736178 4.194207 2.797109 2.151390 21 C 4.064194 4.336158 3.472261 3.345556 2.508578 22 H 4.445745 4.194062 2.736213 2.797012 3.256825 23 H 5.070935 5.354668 4.300907 4.404381 3.283049 11 12 13 14 15 11 C 0.000000 12 C 1.347939 0.000000 13 C 2.388537 1.473562 0.000000 14 H 2.192762 3.366435 3.731215 0.000000 15 H 1.096232 2.161688 3.425343 2.498412 0.000000 16 H 2.161688 1.096232 2.232035 4.325173 2.575167 17 H 3.366435 2.192762 1.110077 4.840485 4.325172 18 C 2.513170 2.892821 2.508583 2.199106 3.433314 19 H 2.928604 3.416471 3.283038 2.551037 3.656117 20 H 3.444935 3.865434 3.256847 2.512237 4.320792 21 C 2.892825 2.513173 1.517012 3.493744 3.963417 22 H 3.865426 3.444934 2.151390 4.165331 4.953977 23 H 3.416499 2.928622 2.181242 4.198119 4.391057 16 17 18 19 20 16 H 0.000000 17 H 2.498410 0.000000 18 C 3.963411 3.493747 0.000000 19 H 4.391022 4.198100 1.120540 0.000000 20 H 4.953985 4.165355 1.124456 1.801682 0.000000 21 C 3.433318 2.199104 1.522615 2.179991 2.176402 22 H 4.320796 2.512247 2.176401 2.912621 2.280498 23 H 3.656134 2.551021 2.179990 2.296542 2.912606 21 22 23 21 C 0.000000 22 H 1.124456 0.000000 23 H 1.120540 1.801682 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): 1.2509143 0.9067682 0.6858359 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.6138343131 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.113427738955 A.U. after 12 cycles Convg = 0.5003D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006389795 -0.000127571 0.005214005 2 6 0.038579675 -0.010732087 0.039462825 3 1 -0.000575016 0.002041042 0.000855887 4 6 0.006390256 0.000127767 0.005214036 5 6 0.038580482 0.010731904 0.039461426 6 1 -0.000575201 -0.002041150 0.000855822 7 8 -0.002253332 -0.001974802 -0.002564612 8 8 -0.002253411 0.001975142 -0.002564675 9 8 0.001149694 0.000000232 -0.010050381 10 6 -0.045131242 -0.014894865 -0.031292823 11 6 0.001198809 -0.001605786 -0.001830088 12 6 0.001199268 0.001605818 -0.001830371 13 6 -0.045129108 0.014895139 -0.031293956 14 1 -0.001114262 -0.000851424 -0.000936643 15 1 0.001979895 0.000792243 0.003430554 16 1 0.001979851 -0.000792111 0.003430526 17 1 -0.001114106 0.000851411 -0.000936681 18 6 -0.001519434 -0.000053804 -0.005985933 19 1 0.001294707 0.000472416 -0.002553023 20 1 0.000573447 0.000008011 0.001226414 21 6 -0.001519022 0.000053158 -0.005985803 22 1 0.000573465 -0.000008061 0.001226475 23 1 0.001294791 -0.000472625 -0.002552980 ------------------------------------------------------------------- Cartesian Forces: Max 0.045131242 RMS 0.013845557 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26537 NET REACTION COORDINATE UP TO THIS POINT = 2.65356 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.345666 -1.140257 -0.223572 2 6 0 -0.080203 -0.763517 -0.951212 3 1 0 0.036720 -1.260316 -1.935053 4 6 0 -1.345626 1.140284 -0.223584 5 6 0 -0.080180 0.763496 -0.951232 6 1 0 0.036740 1.260268 -1.935085 7 8 0 -1.825932 2.214805 0.102072 8 8 0 -1.826007 -2.214761 0.102091 9 8 0 -2.007471 0.000027 0.260861 10 6 0 1.256411 1.305672 0.035680 11 6 0 2.389639 0.673374 -0.673100 12 6 0 2.389605 -0.673499 -0.673063 13 6 0 1.256338 -1.305699 0.035743 14 1 0 1.249711 2.416715 0.009524 15 1 0 3.085127 1.291029 -1.252451 16 1 0 3.085062 -1.291222 -1.252377 17 1 0 1.249585 -2.416744 0.009652 18 6 0 1.029800 0.761308 1.437476 19 1 0 1.805321 1.150275 2.145879 20 1 0 0.036480 1.140472 1.802985 21 6 0 1.029740 -0.761248 1.437509 22 1 0 0.036383 -1.140317 1.803015 23 1 0 1.805215 -1.150245 2.145946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507578 0.000000 3 H 2.203309 1.108342 0.000000 4 C 2.280541 2.398999 3.256207 0.000000 5 C 2.399004 1.527012 2.253305 1.507579 0.000000 6 H 3.256201 2.253306 2.520584 2.203309 1.108342 7 O 3.404870 3.609346 4.437997 1.221205 2.502678 8 O 1.221205 2.502677 2.920732 3.404872 3.609351 9 O 1.404603 2.401350 3.254108 1.404604 2.401354 10 C 3.580584 2.653683 3.457705 2.620146 1.747691 11 C 4.176583 2.870910 3.296651 3.791079 2.487064 12 C 3.791063 2.487051 2.733687 4.176577 2.870919 13 C 2.620122 1.747679 2.318095 3.580545 2.653671 14 H 4.409350 3.578485 4.332814 2.901619 2.329119 15 H 5.157681 3.785659 4.033372 4.551139 3.223072 16 H 4.551108 3.223054 3.124002 5.157678 3.785672 17 H 2.901576 2.329111 2.567147 4.409305 3.578477 18 C 3.466680 3.043522 4.055505 2.923251 2.634006 19 H 4.559557 4.099972 5.058943 3.942451 3.646478 20 H 3.349476 3.350282 4.442601 2.452998 2.782342 21 C 2.923251 2.634003 3.550962 3.466615 3.043493 22 H 2.452981 2.782326 3.739993 3.349357 3.350219 23 H 3.942432 3.646471 4.449072 4.559495 4.099955 6 7 8 9 10 6 H 0.000000 7 O 2.920736 0.000000 8 O 4.437989 4.429566 0.000000 9 O 3.254103 2.227872 2.227874 0.000000 10 C 2.318097 3.214306 4.679653 3.522547 0.000000 11 C 2.733713 4.554991 5.168551 4.545356 1.478640 12 C 3.296685 5.168548 4.554968 4.545342 2.388214 13 C 3.457712 4.679608 3.214287 3.522506 2.611371 14 H 2.567133 3.083652 5.560501 4.063593 1.111371 15 H 3.124035 5.177508 6.184220 5.467299 2.236895 16 H 4.033418 6.184224 5.177462 5.467276 3.427378 17 H 4.332830 5.560449 3.083603 4.063533 3.722514 18 C 3.550958 3.471478 4.335420 3.344994 1.520762 19 H 4.449072 4.300739 5.356032 4.406103 2.185953 20 H 3.739989 2.741509 4.197557 2.802945 2.153808 21 C 4.055487 4.335337 3.471503 3.344951 2.507721 22 H 4.442545 4.197412 2.741544 2.802849 3.254966 23 H 5.058942 5.355951 4.300734 4.406047 3.284195 11 12 13 14 15 11 C 0.000000 12 C 1.346874 0.000000 13 C 2.388214 1.478641 0.000000 14 H 2.191951 3.363735 3.722513 0.000000 15 H 1.095832 2.163056 3.427377 2.495697 0.000000 16 H 2.163057 1.095832 2.236895 4.325472 2.582251 17 H 3.363734 2.191951 1.111372 4.833460 4.325471 18 C 2.512256 2.891732 2.507727 2.197222 3.426468 19 H 2.918134 3.407928 3.284184 2.544913 3.634056 20 H 3.447686 3.867622 3.254988 2.513410 4.318866 21 C 2.891737 2.512259 1.520764 3.490986 3.958831 22 H 3.867614 3.447685 2.153809 4.164283 4.954004 23 H 3.407956 2.918152 2.185953 4.194769 4.375740 16 17 18 19 20 16 H 0.000000 17 H 2.495695 0.000000 18 C 3.958825 3.490989 0.000000 19 H 4.375705 4.194751 1.120073 0.000000 20 H 4.954011 4.164307 1.124298 1.801796 0.000000 21 C 3.426472 2.197220 1.522556 2.181109 2.176391 22 H 4.318870 2.513419 2.176390 2.914363 2.280789 23 H 3.634073 2.544897 2.181108 2.300520 2.914349 21 22 23 21 C 0.000000 22 H 1.124298 0.000000 23 H 1.120073 1.801796 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): 1.2550835 0.9099439 0.6870093 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.0558758507 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.122405215908 A.U. after 12 cycles Convg = 0.4201D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006945864 -0.000117676 0.005887679 2 6 0.037158460 -0.009831153 0.039100248 3 1 -0.000364595 0.002018403 0.001017923 4 6 0.006946366 0.000117893 0.005887714 5 6 0.037159539 0.009831123 0.039099144 6 1 -0.000364760 -0.002018509 0.001017876 7 8 -0.002328695 -0.002063289 -0.002869757 8 8 -0.002328783 0.002063645 -0.002869829 9 8 0.001067703 0.000000259 -0.010673484 10 6 -0.043605332 -0.014516338 -0.030738247 11 6 0.000691706 -0.001289422 -0.001387151 12 6 0.000692217 0.001289526 -0.001387405 13 6 -0.043602801 0.014516391 -0.030739064 14 1 -0.001199857 -0.000846540 -0.001000739 15 1 0.001892913 0.000790353 0.003530144 16 1 0.001892882 -0.000790205 0.003530117 17 1 -0.001199690 0.000846517 -0.001000777 18 6 -0.001690024 -0.000072586 -0.006717844 19 1 0.001339686 0.000459058 -0.002710295 20 1 0.000623499 0.000049796 0.001225800 21 6 -0.001689580 0.000071884 -0.006717674 22 1 0.000623512 -0.000049856 0.001225860 23 1 0.001339771 -0.000459276 -0.002710239 ------------------------------------------------------------------- Cartesian Forces: Max 0.043605332 RMS 0.013523870 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 = 0.26537 NET REACTION COORDINATE UP TO THIS POINT = 2.91893 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.343112 -1.140305 -0.221356 2 6 0 -0.067299 -0.766847 -0.937422 3 1 0 0.035545 -1.251876 -1.930624 4 6 0 -1.343072 1.140332 -0.221368 5 6 0 -0.067276 0.766826 -0.937441 6 1 0 0.035565 1.251828 -1.930657 7 8 0 -1.826565 2.214247 0.101267 8 8 0 -1.826640 -2.214202 0.101286 9 8 0 -2.007208 0.000027 0.257938 10 6 0 1.241227 1.300619 0.024900 11 6 0 2.389782 0.672939 -0.673486 12 6 0 2.389748 -0.673064 -0.673449 13 6 0 1.241155 -1.300647 0.024963 14 1 0 1.244462 2.413131 0.005142 15 1 0 3.093433 1.294702 -1.237657 16 1 0 3.093368 -1.294895 -1.237583 17 1 0 1.244336 -2.413161 0.005269 18 6 0 1.029171 0.761271 1.434948 19 1 0 1.811293 1.152258 2.134236 20 1 0 0.039098 1.140806 1.808237 21 6 0 1.029112 -0.761212 1.434982 22 1 0 0.039001 -1.140651 1.808267 23 1 0 1.811187 -1.152229 2.134304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509940 0.000000 3 H 2.198804 1.110081 0.000000 4 C 2.280638 2.403677 3.247276 0.000000 5 C 2.403682 1.533673 2.252141 1.509941 0.000000 6 H 3.247270 2.252142 2.503703 2.198804 1.110081 7 O 3.404531 3.613974 4.428322 1.221127 2.503805 8 O 1.221127 2.503804 2.919326 3.404533 3.613979 9 O 1.403960 2.404210 3.244981 1.403961 2.404215 10 C 3.563364 2.629205 3.434090 2.600950 1.709742 11 C 4.174539 2.860051 3.290553 3.789071 2.472978 12 C 3.789056 2.472965 2.730894 4.174533 2.860060 13 C 2.600927 1.709730 2.297867 3.563325 2.629193 14 H 4.401563 3.566708 4.317516 2.892517 2.306391 15 H 5.161885 3.785545 4.039299 4.554036 3.218519 16 H 4.554006 3.218501 3.135672 5.161882 3.785558 17 H 2.892475 2.306383 2.560750 4.401518 3.566700 18 C 3.462234 3.027462 4.045631 2.917980 2.613515 19 H 4.555758 4.080092 5.045416 3.936881 3.621157 20 H 3.351600 3.345011 4.438921 2.455543 2.773071 21 C 2.917981 2.613512 3.543336 3.462170 3.027434 22 H 2.455526 2.773055 3.740547 3.351482 3.344948 23 H 3.936862 3.621150 4.436944 4.555697 4.080075 6 7 8 9 10 6 H 0.000000 7 O 2.919331 0.000000 8 O 4.428314 4.428449 0.000000 9 O 3.244976 2.227094 2.227096 0.000000 10 C 2.297870 3.201858 4.666006 3.506876 0.000000 11 C 2.730921 4.555595 5.168566 4.544654 1.483544 12 C 3.290587 5.168563 4.555573 4.544640 2.387931 13 C 3.434097 4.665962 3.201840 3.506835 2.601266 14 H 2.560737 3.078961 5.554559 4.057134 1.112692 15 H 3.135705 5.181183 6.189693 5.470788 2.241595 16 H 4.039345 6.189696 5.181137 5.470766 3.429429 17 H 4.317532 5.554507 3.078912 4.057075 3.713833 18 C 3.543332 3.470601 4.334484 3.344315 1.524500 19 H 4.436945 4.300557 5.357285 4.407843 2.190042 20 H 3.740544 2.747129 4.201278 2.809301 2.156605 21 C 4.045613 4.334401 3.470626 3.344272 2.506884 22 H 4.438865 4.201134 2.747165 2.809206 3.253544 23 H 5.045417 5.357204 4.300551 4.407787 3.284951 11 12 13 14 15 11 C 0.000000 12 C 1.346004 0.000000 13 C 2.387931 1.483544 0.000000 14 H 2.191019 3.361067 3.713832 0.000000 15 H 1.095446 2.164627 3.429428 2.492815 0.000000 16 H 2.164627 1.095446 2.241595 4.325769 2.589597 17 H 3.361067 2.191018 1.112693 4.826292 4.325768 18 C 2.510888 2.890298 2.506891 2.195300 3.418851 19 H 2.906493 3.398456 3.284940 2.538531 3.610240 20 H 3.450154 3.869682 3.253567 2.514531 4.316262 21 C 2.890302 2.510892 1.524502 3.488162 3.953631 22 H 3.869675 3.450154 2.156606 4.163384 4.953600 23 H 3.398484 2.906511 2.190042 4.191217 4.359099 16 17 18 19 20 16 H 0.000000 17 H 2.492814 0.000000 18 C 3.953625 3.488165 0.000000 19 H 4.359064 4.191199 1.119638 0.000000 20 H 4.953607 4.163408 1.124116 1.801966 0.000000 21 C 3.418856 2.195298 1.522482 2.182230 2.176491 22 H 4.316266 2.514541 2.176490 2.916283 2.281457 23 H 3.610258 2.538515 2.182230 2.304487 2.916269 21 22 23 21 C 0.000000 22 H 1.124116 0.000000 23 H 1.119638 1.801965 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): 1.2594296 0.9132065 0.6881894 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.5192683779 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.131046904120 A.U. after 12 cycles Convg = 0.3960D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007324254 -0.000119563 0.006470360 2 6 0.034235204 -0.008587966 0.037424177 3 1 -0.000199078 0.001959112 0.001113029 4 6 0.007324805 0.000119808 0.006470412 5 6 0.034236550 0.008588121 0.037423452 6 1 -0.000199219 -0.001959211 0.001113008 7 8 -0.002378499 -0.002101458 -0.003131871 8 8 -0.002378594 0.002101835 -0.003131948 9 8 0.000949295 0.000000287 -0.011145649 10 6 -0.040506643 -0.013469116 -0.029014065 11 6 0.000259552 -0.001011830 -0.000930881 12 6 0.000260127 0.001012003 -0.000931098 13 6 -0.040503708 0.013468899 -0.029014470 14 1 -0.001245952 -0.000792617 -0.001040951 15 1 0.001769283 0.000763611 0.003584058 16 1 0.001769272 -0.000763448 0.003584029 17 1 -0.001245773 0.000792579 -0.001040982 18 6 -0.001764020 -0.000081070 -0.007288326 19 1 0.001357933 0.000426401 -0.002809641 20 1 0.000670358 0.000091325 0.001197482 21 6 -0.001763533 0.000080313 -0.007288098 22 1 0.000670367 -0.000091395 0.001197537 23 1 0.001358018 -0.000426620 -0.002809566 ------------------------------------------------------------------- Cartesian Forces: Max 0.040506643 RMS 0.012721342 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 = 0.26537 NET REACTION COORDINATE UP TO THIS POINT = 3.18430 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.340246 -1.140363 -0.218754 2 6 0 -0.054777 -0.769902 -0.923437 3 1 0 0.034901 -1.243066 -1.925524 4 6 0 -1.340206 1.140390 -0.218765 5 6 0 -0.054753 0.769881 -0.923457 6 1 0 0.034920 1.243018 -1.925557 7 8 0 -1.827262 2.213643 0.100329 8 8 0 -1.827338 -2.213598 0.100348 9 8 0 -2.006971 0.000027 0.254670 10 6 0 1.226336 1.295698 0.014137 11 6 0 2.389772 0.672584 -0.673707 12 6 0 2.389738 -0.672709 -0.673669 13 6 0 1.226265 -1.295725 0.014199 14 1 0 1.238676 2.409543 0.000275 15 1 0 3.101912 1.298587 -1.221607 16 1 0 3.101847 -1.298779 -1.221533 17 1 0 1.238552 -2.409572 0.000403 18 6 0 1.028484 0.761228 1.432027 19 1 0 1.817837 1.154225 2.121367 20 1 0 0.042106 1.141364 1.813751 21 6 0 1.028425 -0.761169 1.432060 22 1 0 0.042008 -1.141210 1.813781 23 1 0 1.817732 -1.154197 2.121435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512036 0.000000 3 H 2.194230 1.111803 0.000000 4 C 2.280752 2.407925 3.238025 0.000000 5 C 2.407931 1.539783 2.250363 1.512037 0.000000 6 H 3.238019 2.250364 2.486084 2.194229 1.111802 7 O 3.404167 3.618196 4.418209 1.221032 2.504870 8 O 1.221032 2.504869 2.917880 3.404169 3.618202 9 O 1.403261 2.406614 3.235393 1.403262 2.406618 10 C 3.546262 2.605186 3.409857 2.581763 1.672350 11 C 4.172145 2.849377 3.283623 3.786627 2.459175 12 C 3.786612 2.459163 2.727216 4.172139 2.849385 13 C 2.581741 1.672340 2.276982 3.546224 2.605175 14 H 4.393250 3.554593 4.301085 2.882596 2.283579 15 H 5.165942 3.785794 4.045004 4.556658 3.214492 16 H 4.556628 3.214475 3.147200 5.165939 3.785806 17 H 2.882555 2.283572 2.553176 4.393206 3.554586 18 C 3.457168 3.010984 4.034545 2.911971 2.592640 19 H 4.551350 4.059530 5.030228 3.930604 3.595173 20 H 3.353841 3.339839 4.434832 2.458029 2.763999 21 C 2.911972 2.592638 3.534500 3.457104 3.010956 22 H 2.458013 2.763983 3.740699 3.353723 3.339776 23 H 3.930585 3.595166 4.423151 4.551290 4.059513 6 7 8 9 10 6 H 0.000000 7 O 2.917885 0.000000 8 O 4.418200 4.427242 0.000000 9 O 3.235388 2.226255 2.226257 0.000000 10 C 2.276985 3.189751 4.652689 3.491546 0.000000 11 C 2.727242 4.556026 5.168483 4.543739 1.488282 12 C 3.283657 5.168480 4.556004 4.543725 2.387720 13 C 3.409865 4.652646 3.189734 3.491506 2.591423 14 H 2.553163 3.073819 5.548323 4.050273 1.114000 15 H 3.147233 5.184747 6.195201 5.474151 2.246076 16 H 4.045049 6.195204 5.184701 5.474130 3.431579 17 H 4.301101 5.548272 3.073772 4.050215 3.705316 18 C 3.534496 3.469613 4.333438 3.343589 1.528142 19 H 4.423152 4.300431 5.358550 4.409749 2.193241 20 H 3.740696 2.753204 4.205513 2.816398 2.159822 21 C 4.034528 4.333355 3.469638 3.343546 2.506068 22 H 4.434777 4.205369 2.753239 2.816304 3.252672 23 H 5.030229 5.358470 4.300425 4.409694 3.285185 11 12 13 14 15 11 C 0.000000 12 C 1.345292 0.000000 13 C 2.387719 1.488282 0.000000 14 H 2.190046 3.358485 3.705315 0.000000 15 H 1.095088 2.166433 3.431577 2.489752 0.000000 16 H 2.166434 1.095088 2.246075 4.326184 2.597366 17 H 3.358484 2.190045 1.114000 4.819115 4.326184 18 C 2.508999 2.888450 2.506075 2.193407 3.410224 19 H 2.893358 3.387770 3.285174 2.531853 3.584014 20 H 3.452352 3.871627 3.252695 2.515701 4.312833 21 C 2.888454 2.509003 1.528143 3.485345 3.947644 22 H 3.871619 3.452352 2.159823 4.162771 4.952696 23 H 3.387798 2.893377 2.193241 4.187465 4.340645 16 17 18 19 20 16 H 0.000000 17 H 2.489751 0.000000 18 C 3.947638 3.485348 0.000000 19 H 4.340609 4.187447 1.119247 0.000000 20 H 4.952703 4.162795 1.123904 1.802225 0.000000 21 C 3.410229 2.193406 1.522398 2.183358 2.176729 22 H 4.312838 2.515710 2.176728 2.918424 2.282575 23 H 3.584033 2.531836 2.183357 2.308422 2.918411 21 22 23 21 C 0.000000 22 H 1.123904 0.000000 23 H 1.119247 1.802225 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): 1.2639808 0.9165601 0.6893657 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.0053023874 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.139019801927 A.U. after 12 cycles Convg = 0.3379D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007447706 -0.000139540 0.006928886 2 6 0.029554603 -0.006921218 0.034158339 3 1 -0.000087843 0.001846053 0.001120720 4 6 0.007448297 0.000139825 0.006928971 5 6 0.029556120 0.006921545 0.034158025 6 1 -0.000087959 -0.001846137 0.001120722 7 8 -0.002406614 -0.002067253 -0.003328703 8 8 -0.002406717 0.002067655 -0.003328782 9 8 0.000753360 0.000000321 -0.011404663 10 6 -0.035545233 -0.011632001 -0.025925180 11 6 -0.000058787 -0.000762127 -0.000453336 12 6 -0.000058133 0.000762361 -0.000453505 13 6 -0.035541990 0.011631496 -0.025925129 14 1 -0.001239910 -0.000673975 -0.001049318 15 1 0.001600384 0.000697920 0.003577280 16 1 0.001600396 -0.000697738 0.003577247 17 1 -0.001239720 0.000673921 -0.001049338 18 6 -0.001697943 -0.000071255 -0.007632653 19 1 0.001340145 0.000366779 -0.002827703 20 1 0.000713503 0.000130801 0.001134011 21 6 -0.001697403 0.000070443 -0.007632348 22 1 0.000713511 -0.000130883 0.001134061 23 1 0.001340228 -0.000366991 -0.002827605 ------------------------------------------------------------------- Cartesian Forces: Max 0.035545233 RMS 0.011352344 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 = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 3.44966 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.336974 -1.140443 -0.215596 2 6 0 -0.042870 -0.772587 -0.909223 3 1 0 0.034551 -1.233611 -1.919802 4 6 0 -1.336933 1.140470 -0.215607 5 6 0 -0.042846 0.772567 -0.909243 6 1 0 0.034570 1.233562 -1.919835 7 8 0 -1.828073 2.212982 0.099202 8 8 0 -1.828148 -2.212937 0.099221 9 8 0 -2.006793 0.000027 0.250884 10 6 0 1.211881 1.291049 0.003447 11 6 0 2.389622 0.672300 -0.673711 12 6 0 2.389589 -0.672425 -0.673673 13 6 0 1.211812 -1.291077 0.003510 14 1 0 1.232218 2.406060 -0.005274 15 1 0 3.110941 1.302795 -1.203565 16 1 0 3.110876 -1.302986 -1.203491 17 1 0 1.232094 -2.406090 -0.005146 18 6 0 1.027760 0.761185 1.428572 19 1 0 1.825285 1.156138 2.106777 20 1 0 0.045710 1.142224 1.819710 21 6 0 1.027701 -0.761127 1.428606 22 1 0 0.045613 -1.142071 1.819740 23 1 0 1.825181 -1.156110 2.106846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513652 0.000000 3 H 2.189539 1.113466 0.000000 4 C 2.280914 2.411533 3.228236 0.000000 5 C 2.411539 1.545154 2.247658 1.513653 0.000000 6 H 3.228230 2.247658 2.467173 2.189538 1.113466 7 O 3.403783 3.621808 4.407351 1.220903 2.505752 8 O 1.220903 2.505750 2.916364 3.403785 3.621814 9 O 1.402474 2.408272 3.225031 1.402475 2.408277 10 C 3.529419 2.581852 3.385099 2.562638 1.635899 11 C 4.169344 2.839046 3.275912 3.783683 2.445901 12 C 3.783669 2.445889 2.722860 4.169338 2.839055 13 C 2.562617 1.635891 2.255742 3.529382 2.581842 14 H 4.384367 3.542142 4.283343 2.871671 2.260807 15 H 5.170053 3.786869 4.050990 4.559166 3.211564 16 H 4.559137 3.211547 3.159381 5.170049 3.786881 17 H 2.871631 2.260801 2.544548 4.384323 3.542135 18 C 3.451297 2.993993 4.022099 2.904989 2.571324 19 H 4.546161 4.038098 5.013079 3.923435 3.568391 20 H 3.356315 3.334879 4.430424 2.460533 2.755298 21 C 2.904990 2.571322 3.524404 3.451232 2.993964 22 H 2.460516 2.755283 3.740679 3.356198 3.334818 23 H 3.923417 3.568385 4.407522 4.546101 4.038082 6 7 8 9 10 6 H 0.000000 7 O 2.916369 0.000000 8 O 4.407341 4.425919 0.000000 9 O 3.225026 2.225335 2.225337 0.000000 10 C 2.255744 3.178120 4.639921 3.476755 0.000000 11 C 2.722887 4.556319 5.168327 4.542609 1.492805 12 C 3.275946 5.168325 4.556298 4.542596 2.387617 13 C 3.385108 4.639879 3.178104 3.476717 2.582125 14 H 2.544534 3.068154 5.541831 4.042994 1.115231 15 H 3.159414 5.188400 6.200986 5.477575 2.250210 16 H 4.051036 6.200988 5.188355 5.477554 3.433933 17 H 4.283359 5.541781 3.068108 4.042938 3.697204 18 C 3.524400 3.468533 4.332296 3.342877 1.531548 19 H 4.407523 4.300500 5.359900 4.412002 2.195100 20 H 3.740676 2.760024 4.210526 2.824641 2.163542 21 C 4.022083 4.332214 3.468558 3.342834 2.505279 22 H 4.430369 4.210383 2.760059 2.824548 3.252564 23 H 5.013081 5.359821 4.300495 4.411947 3.284663 11 12 13 14 15 11 C 0.000000 12 C 1.344725 0.000000 13 C 2.387617 1.492805 0.000000 14 H 2.189137 3.356090 3.697204 0.000000 15 H 1.094792 2.168554 3.433932 2.486503 0.000000 16 H 2.168555 1.094792 2.250209 4.326905 2.605781 17 H 3.356089 2.189136 1.115232 4.812150 4.326904 18 C 2.506425 2.886045 2.505286 2.191651 3.400166 19 H 2.878140 3.375349 3.284652 2.524835 3.554262 20 H 3.454258 3.873458 3.252588 2.517071 4.308319 21 C 2.886049 2.506429 1.531549 3.482659 3.940556 22 H 3.873451 3.454259 2.163542 4.162684 4.951159 23 H 3.375378 2.878158 2.195099 4.183505 4.319515 16 17 18 19 20 16 H 0.000000 17 H 2.486502 0.000000 18 C 3.940550 3.482662 0.000000 19 H 4.319480 4.183487 1.118926 0.000000 20 H 4.951165 4.162708 1.123655 1.802634 0.000000 21 C 3.400171 2.191649 1.522312 2.184481 2.177157 22 H 4.308325 2.517081 2.177156 2.920854 2.284295 23 H 3.554281 2.524819 2.184481 2.312248 2.920840 21 22 23 21 C 0.000000 22 H 1.123655 0.000000 23 H 1.118926 1.802634 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): 1.2687901 0.9200105 0.6905175 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.5159415544 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.145946070217 A.U. after 12 cycles Convg = 0.3193D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007197835 -0.000184772 0.007204602 2 6 0.022996612 -0.004808456 0.029069591 3 1 -0.000042551 0.001652569 0.001017448 4 6 0.007198451 0.000185102 0.007204732 5 6 0.022998064 0.004808885 0.029069622 6 1 -0.000042644 -0.001652636 0.001017478 7 8 -0.002417720 -0.001924265 -0.003423363 8 8 -0.002417831 0.001924705 -0.003423442 9 8 0.000411305 0.000000360 -0.011344587 10 6 -0.028549107 -0.008935727 -0.021363418 11 6 -0.000195886 -0.000536295 0.000052964 12 6 -0.000195152 0.000536583 0.000052853 13 6 -0.028545811 0.008934974 -0.021362967 14 1 -0.001162137 -0.000470067 -0.001013382 15 1 0.001365845 0.000566186 0.003486334 16 1 0.001365889 -0.000565989 0.003486293 17 1 -0.001161939 0.000469997 -0.001013382 18 6 -0.001423399 -0.000029630 -0.007653904 19 1 0.001268802 0.000268219 -0.002727177 20 1 0.000752640 0.000164879 0.001022113 21 6 -0.001422797 0.000028766 -0.007653512 22 1 0.000752646 -0.000164977 0.001022156 23 1 0.001268885 -0.000268412 -0.002727053 ------------------------------------------------------------------- Cartesian Forces: Max 0.029069622 RMS 0.009371686 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 = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 3.71496 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.333142 -1.140578 -0.211549 2 6 0 -0.032059 -0.774702 -0.894770 3 1 0 0.034084 -1.223079 -1.913506 4 6 0 -1.333101 1.140605 -0.211560 5 6 0 -0.032034 0.774682 -0.894789 6 1 0 0.034101 1.223030 -1.913539 7 8 0 -1.829101 2.212254 0.097781 8 8 0 -1.829176 -2.212209 0.097799 9 8 0 -2.006782 0.000027 0.246264 10 6 0 1.198208 1.286960 -0.007060 11 6 0 2.389360 0.672099 -0.673362 12 6 0 2.389328 -0.672224 -0.673324 13 6 0 1.198141 -1.286989 -0.006996 14 1 0 1.224875 2.402915 -0.011874 15 1 0 3.121216 1.307465 -1.182225 16 1 0 3.121151 -1.307655 -1.182152 17 1 0 1.224753 -2.402946 -0.011747 18 6 0 1.027068 0.761156 1.424318 19 1 0 1.834264 1.157863 2.089610 20 1 0 0.050325 1.143544 1.826425 21 6 0 1.027009 -0.761098 1.424351 22 1 0 0.050228 -1.143392 1.826456 23 1 0 1.834160 -1.157838 2.089680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514422 0.000000 3 H 2.184667 1.115006 0.000000 4 C 2.281182 2.414102 3.217579 0.000000 5 C 2.414109 1.549384 2.243480 1.514423 0.000000 6 H 3.217571 2.243480 2.446109 2.184666 1.115007 7 O 3.403401 3.624421 4.395252 1.220713 2.506244 8 O 1.220713 2.506242 2.914698 3.403403 3.624427 9 O 1.401557 2.408671 3.213367 1.401559 2.408677 10 C 3.513188 2.559695 3.360063 2.543770 1.601246 11 C 4.166064 2.829404 3.267566 3.780142 2.433660 12 C 3.780128 2.433650 2.718210 4.166059 2.829412 13 C 2.543751 1.601240 2.234702 3.513153 2.559686 14 H 4.374890 3.529396 4.264038 2.859466 2.238415 15 H 5.174594 3.789616 4.058178 4.561904 3.210834 16 H 4.561876 3.210819 3.173644 5.174590 3.789628 17 H 2.859427 2.238410 2.535048 4.374848 3.529390 18 C 3.444305 2.976369 4.008026 2.896631 2.549536 19 H 4.539893 4.015532 4.993443 3.915084 3.540697 20 H 3.359245 3.330369 4.425861 2.463181 2.747335 21 C 2.896633 2.549536 3.512922 3.444241 2.976341 22 H 2.463165 2.747321 3.740845 3.359129 3.330307 23 H 3.915067 3.540693 4.389764 4.539833 4.015516 6 7 8 9 10 6 H 0.000000 7 O 2.914703 0.000000 8 O 4.395242 4.424463 0.000000 9 O 3.213361 2.224312 2.224315 0.000000 10 C 2.234702 3.167295 4.628200 3.462994 0.000000 11 C 2.718236 4.556550 5.168170 4.541306 1.496949 12 C 3.267600 5.168167 4.556529 4.541293 2.387693 13 C 3.360072 4.628160 3.167280 3.462958 2.573949 14 H 2.535034 3.061886 5.535217 4.035358 1.116284 15 H 3.173676 5.192561 6.207491 5.481453 2.253751 16 H 4.058222 6.207494 5.192517 5.481432 3.436652 17 H 4.264055 5.535168 3.061840 4.035303 3.690004 18 C 3.512918 3.467432 4.331129 3.342360 1.534471 19 H 4.389765 4.301089 5.361483 4.414991 2.194825 20 H 3.740843 2.768139 4.216842 2.834824 2.167918 21 C 4.008009 4.331048 3.467457 3.342318 2.504554 22 H 4.425807 4.216699 2.768173 2.834731 3.253651 23 H 4.993446 5.361404 4.301084 4.414937 3.282954 11 12 13 14 15 11 C 0.000000 12 C 1.344324 0.000000 13 C 2.387692 1.496949 0.000000 14 H 2.188450 3.354094 3.690004 0.000000 15 H 1.094643 2.171131 3.436651 2.483111 0.000000 16 H 2.171131 1.094643 2.253749 4.328249 2.615119 17 H 3.354094 2.188450 1.116284 4.805861 4.328248 18 C 2.502805 2.882782 2.504560 2.190240 3.387916 19 H 2.859740 3.360227 3.282943 2.517488 3.519024 20 H 3.455760 3.875138 3.253676 2.518914 4.302234 21 C 2.882786 2.502809 1.534472 3.480355 3.931780 22 H 3.875131 3.455761 2.167918 4.163598 4.948719 23 H 3.360256 2.859760 2.194824 4.179320 4.294135 16 17 18 19 20 16 H 0.000000 17 H 2.483110 0.000000 18 C 3.931774 3.480359 0.000000 19 H 4.294099 4.179302 1.118730 0.000000 20 H 4.948725 4.163622 1.123360 1.803305 0.000000 21 C 3.387922 2.190238 1.522254 2.185553 2.177897 22 H 4.302240 2.518923 2.177896 2.923664 2.286936 23 H 3.519045 2.517472 2.185553 2.315701 2.923650 21 22 23 21 C 0.000000 22 H 1.123360 0.000000 23 H 1.118730 1.803305 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): 1.2739394 0.9235449 0.6915903 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.0510983637 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.151444865620 A.U. after 12 cycles Convg = 0.3089D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006377666 -0.000263330 0.007182817 2 6 0.014813443 -0.002381154 0.022091142 3 1 -0.000076738 0.001333717 0.000775290 4 6 0.006378254 0.000263710 0.007183002 5 6 0.014814463 0.002381519 0.022091334 6 1 -0.000076811 -0.001333754 0.000775324 7 8 -0.002416884 -0.001612871 -0.003348341 8 8 -0.002417014 0.001613362 -0.003348419 9 8 -0.000191944 0.000000399 -0.010773730 10 6 -0.019686704 -0.005467521 -0.015461698 11 6 -0.000024137 -0.000342493 0.000586806 12 6 -0.000023332 0.000342821 0.000586769 13 6 -0.019683775 0.005466634 -0.015461031 14 1 -0.000982023 -0.000155950 -0.000912659 15 1 0.001017902 0.000314197 0.003274495 16 1 0.001017985 -0.000313985 0.003274446 17 1 -0.000981831 0.000155882 -0.000912638 18 6 -0.000827956 0.000065586 -0.007193318 19 1 0.001109470 0.000112905 -0.002445732 20 1 0.000788850 0.000185907 0.000837272 21 6 -0.000827297 -0.000066494 -0.007192848 22 1 0.000788858 -0.000186022 0.000837305 23 1 0.001109555 -0.000113065 -0.002445589 ------------------------------------------------------------------- Cartesian Forces: Max 0.022091334 RMS 0.006846537 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 = 0.26510 NET REACTION COORDINATE UP TO THIS POINT = 3.98006 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.328576 -1.140833 -0.205938 2 6 0 -0.023462 -0.775841 -0.880320 3 1 0 0.032476 -1.210908 -1.906857 4 6 0 -1.328535 1.140861 -0.205949 5 6 0 -0.023436 0.775820 -0.880340 6 1 0 0.032493 1.210859 -1.906889 7 8 0 -1.830606 2.211499 0.095866 8 8 0 -1.830681 -2.211453 0.095884 9 8 0 -2.007307 0.000028 0.240224 10 6 0 1.186260 1.284129 -0.017092 11 6 0 2.389112 0.672036 -0.672278 12 6 0 2.389080 -0.672160 -0.672241 13 6 0 1.186194 -1.284159 -0.017028 14 1 0 1.216504 2.400691 -0.020181 15 1 0 3.134085 1.312609 -1.155345 16 1 0 3.134021 -1.312797 -1.155272 17 1 0 1.216384 -2.400722 -0.020053 18 6 0 1.026676 0.761185 1.418761 19 1 0 1.845964 1.158957 2.068534 20 1 0 0.056828 1.145655 1.834357 21 6 0 1.026618 -0.761128 1.418796 22 1 0 0.056731 -1.145503 1.834388 23 1 0 1.845861 -1.158933 2.068605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513716 0.000000 3 H 2.179564 1.116329 0.000000 4 C 2.281694 2.414899 3.205660 0.000000 5 C 2.414906 1.551661 2.236952 1.513717 0.000000 6 H 3.205652 2.236951 2.421767 2.179563 1.116329 7 O 3.403123 3.625314 4.381192 1.220423 2.505995 8 O 1.220424 2.505993 2.912631 3.403126 3.625321 9 O 1.400464 2.406914 3.199538 1.400465 2.406920 10 C 3.498644 2.540092 3.335812 2.525942 1.570649 11 C 4.162352 2.821372 3.259355 3.775997 2.423726 12 C 3.775984 2.423717 2.714425 4.162347 2.821380 13 C 2.525926 1.570646 2.215375 3.498610 2.540084 14 H 4.365127 3.516775 4.243244 2.845858 2.217550 15 H 5.180357 3.795703 4.068523 4.565723 3.214608 16 H 4.565696 3.214594 3.192936 5.180353 3.795714 17 H 2.845821 2.217547 2.525336 4.365086 3.516770 18 C 3.435773 2.958211 3.992158 2.886322 2.527611 19 H 4.532104 3.991733 4.970788 3.905259 3.512450 20 H 3.363060 3.326870 4.421613 2.466192 2.740948 21 C 2.886325 2.527611 3.500083 3.435710 2.958183 22 H 2.466177 2.740934 3.741895 3.362945 3.326809 23 H 3.905243 3.512447 4.369824 4.532045 3.991718 6 7 8 9 10 6 H 0.000000 7 O 2.912636 0.000000 8 O 4.381181 4.422952 0.000000 9 O 3.199531 2.223211 2.223214 0.000000 10 C 2.215374 3.158203 4.618852 3.451666 0.000000 11 C 2.714451 4.556973 5.168292 4.540128 1.500260 12 C 3.259389 5.168290 4.556953 4.540115 2.388109 13 C 3.335823 4.618815 3.158190 3.451632 2.568288 14 H 2.525322 3.055182 5.529076 4.027897 1.116975 15 H 3.192967 5.198238 6.215584 5.486747 2.256203 16 H 4.068567 6.215587 5.198196 5.486727 3.439950 17 H 4.243261 5.529029 3.055139 4.027844 3.684976 18 C 3.500080 3.466630 4.330251 3.342659 1.536428 19 H 4.369824 4.303072 5.363650 4.419676 2.191053 20 H 3.741893 2.778629 4.225536 2.848574 2.173166 21 C 3.992142 4.330171 3.466655 3.342617 2.504064 22 H 4.421559 4.225395 2.778664 2.848483 3.256828 23 H 4.970792 5.363573 4.303067 4.419623 3.279293 11 12 13 14 15 11 C 0.000000 12 C 1.344196 0.000000 13 C 2.388108 1.500260 0.000000 14 H 2.188261 3.352988 3.684975 0.000000 15 H 1.094839 2.174334 3.439948 2.479845 0.000000 16 H 2.174335 1.094838 2.256202 4.330738 2.625406 17 H 3.352988 2.188261 1.116975 4.801413 4.330737 18 C 2.497324 2.878005 2.504071 2.189650 3.372130 19 H 2.836222 3.340631 3.279281 2.510150 3.475091 20 H 3.456455 3.876452 3.256852 2.521760 4.293681 21 C 2.878010 2.497329 1.536429 3.479053 3.920204 22 H 3.876445 3.456456 2.173166 4.166532 4.944787 23 H 3.340660 2.836243 2.191052 4.174930 4.261678 16 17 18 19 20 16 H 0.000000 17 H 2.479845 0.000000 18 C 3.920198 3.479057 0.000000 19 H 4.261641 4.174911 1.118776 0.000000 20 H 4.944793 4.166557 1.123005 1.804445 0.000000 21 C 3.372137 2.189649 1.522314 2.186371 2.179221 22 H 4.293689 2.521769 2.179220 2.926896 2.291158 23 H 3.475113 2.510134 2.186370 2.317891 2.926881 21 22 23 21 C 0.000000 22 H 1.123005 0.000000 23 H 1.118776 1.804445 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): 1.2794838 0.9270176 0.6924068 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.5927324951 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.155238643161 A.U. after 12 cycles Convg = 0.3474D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004653583 -0.000382240 0.006622300 2 6 0.006281681 -0.000175862 0.013708001 3 1 -0.000193616 0.000823031 0.000392588 4 6 0.004654043 0.000382669 0.006622509 5 6 0.006281909 0.000175938 0.013708058 6 1 -0.000193674 -0.000823046 0.000392613 7 8 -0.002400758 -0.001055591 -0.002974015 8 8 -0.002400931 0.001056148 -0.002974095 9 8 -0.001226569 0.000000420 -0.009340019 10 6 -0.010101800 -0.001777862 -0.009018656 11 6 0.000694949 -0.000239175 0.001102966 12 6 0.000695770 0.000239524 0.001103011 13 6 -0.010099730 0.001777046 -0.009018057 14 1 -0.000659677 0.000280848 -0.000715703 15 1 0.000455063 -0.000155324 0.002884145 16 1 0.000455192 0.000155547 0.002884085 17 1 -0.000659513 -0.000280896 -0.000715661 18 6 0.000257115 0.000239364 -0.005986900 19 1 0.000799024 -0.000115546 -0.001881827 20 1 0.000825499 0.000174843 0.000536359 21 6 0.000257805 -0.000240295 -0.005986401 22 1 0.000825514 -0.000174979 0.000536385 23 1 0.000799119 0.000115440 -0.001881687 ------------------------------------------------------------------- Cartesian Forces: Max 0.013708058 RMS 0.004145997 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 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 -1.328490 -1.140831 -0.205784 2 6 0 -0.023331 -0.775912 -0.880013 3 1 0 0.032537 -1.211861 -1.906699 4 6 0 -1.328449 1.140859 -0.205795 5 6 0 -0.023305 0.775892 -0.880033 6 1 0 0.032554 1.211812 -1.906731 7 8 0 -1.830637 2.211461 0.095804 8 8 0 -1.830713 -2.211415 0.095822 9 8 0 -2.007295 0.000028 0.239964 10 6 0 1.186058 1.284212 -0.017114 11 6 0 2.389263 0.671744 -0.672360 12 6 0 2.389231 -0.671868 -0.672322 13 6 0 1.185993 -1.284241 -0.017051 14 1 0 1.217247 2.401505 -0.019674 15 1 0 3.131494 1.311356 -1.156791 16 1 0 3.131430 -1.311544 -1.156718 17 1 0 1.217127 -2.401536 -0.019546 18 6 0 1.026788 0.761218 1.418712 19 1 0 1.844643 1.158411 2.069657 20 1 0 0.056841 1.145653 1.833272 21 6 0 1.026730 -0.761161 1.418746 22 1 0 0.056744 -1.145501 1.833304 23 1 0 1.844540 -1.158386 2.069728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513669 0.000000 3 H 2.179576 1.116806 0.000000 4 C 2.281690 2.414935 3.206344 0.000000 5 C 2.414942 1.551803 2.237928 1.513670 0.000000 6 H 3.206336 2.237927 2.423672 2.179575 1.116806 7 O 3.403082 3.625323 4.381845 1.220387 2.505906 8 O 1.220387 2.505904 2.912199 3.403084 3.625330 9 O 1.400366 2.406770 3.199648 1.400367 2.406776 10 C 3.498484 2.539946 3.336393 2.525648 1.570216 11 C 4.162309 2.821247 3.259711 3.776127 2.423729 12 C 3.776114 2.423719 2.714642 4.162304 2.821256 13 C 2.525631 1.570212 2.215055 3.498450 2.539939 14 H 4.366184 3.517839 4.245093 2.846829 2.218514 15 H 5.177750 3.792916 4.066020 4.563392 3.211865 16 H 4.563366 3.211850 3.189913 5.177746 3.792927 17 H 2.846793 2.218511 2.525852 4.366143 3.517834 18 C 3.435712 2.957982 3.992484 2.886225 2.527279 19 H 4.531327 3.991427 4.971249 3.904677 3.512296 20 H 3.362277 3.325772 4.421068 2.465127 2.739557 21 C 2.886228 2.527279 3.500019 3.435649 2.957954 22 H 2.465111 2.739543 3.740669 3.362161 3.325711 23 H 3.904662 3.512293 4.370147 4.531268 3.991412 6 7 8 9 10 6 H 0.000000 7 O 2.912203 0.000000 8 O 4.381834 4.422876 0.000000 9 O 3.199641 2.223157 2.223159 0.000000 10 C 2.215054 3.158005 4.618774 3.451481 0.000000 11 C 2.714668 4.557232 5.168260 4.540183 1.500722 12 C 3.259745 5.168258 4.557212 4.540170 2.388131 13 C 3.336404 4.618736 3.157991 3.451447 2.568453 14 H 2.525837 3.055986 5.530138 4.028917 1.117731 15 H 3.189944 5.196338 6.213087 5.484310 2.254843 16 H 4.066064 6.213090 5.196296 5.484290 3.438185 17 H 4.245110 5.530091 3.055943 4.028864 3.685880 18 C 3.500015 3.466723 4.330346 3.342831 1.536388 19 H 4.370147 4.302638 5.362835 4.418943 2.191843 20 H 3.740667 2.778006 4.225103 2.848113 2.172156 21 C 3.992469 4.330266 3.466749 3.342790 2.504123 22 H 4.421014 4.224962 2.778040 2.848021 3.256210 23 H 4.971253 5.362758 4.302634 4.418890 3.279451 11 12 13 14 15 11 C 0.000000 12 C 1.343612 0.000000 13 C 2.388130 1.500721 0.000000 14 H 2.188994 3.353374 3.685879 0.000000 15 H 1.093016 2.172290 3.438184 2.479073 0.000000 16 H 2.172290 1.093016 2.254842 4.329400 2.622901 17 H 3.353374 2.188994 1.117731 4.803040 4.329399 18 C 2.497384 2.877918 2.504129 2.189924 3.371299 19 H 2.837624 3.341399 3.279439 2.510819 3.476974 20 H 3.455861 3.875749 3.256235 2.521332 4.292019 21 C 2.877922 2.497388 1.536389 3.479627 3.919024 22 H 3.875742 3.455863 2.172156 4.166718 4.942763 23 H 3.341429 2.837645 2.191842 4.175155 4.262195 16 17 18 19 20 16 H 0.000000 17 H 2.479072 0.000000 18 C 3.919018 3.479630 0.000000 19 H 4.262159 4.175137 1.118203 0.000000 20 H 4.942768 4.166743 1.122697 1.803407 0.000000 21 C 3.371305 2.189923 1.522379 2.185732 2.179095 22 H 4.292027 2.521341 2.179094 2.925826 2.291154 23 H 3.476996 2.510803 2.185731 2.316797 2.925812 21 22 23 21 C 0.000000 22 H 1.122697 0.000000 23 H 1.118203 1.803407 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): 1.2795282 0.9270872 0.6924377 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.6082736724 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.155231291231 A.U. after 10 cycles Convg = 0.4676D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004669648 -0.000360693 0.006546890 2 6 0.006257984 -0.000271205 0.013357213 3 1 -0.000214662 0.001016774 0.000623544 4 6 0.004670101 0.000361095 0.006547094 5 6 0.006258363 0.000271323 0.013357381 6 1 -0.000214732 -0.001016779 0.000623518 7 8 -0.002435824 -0.000980648 -0.002941139 8 8 -0.002435996 0.000981218 -0.002941223 9 8 -0.001347472 0.000000418 -0.009233231 10 6 -0.009586127 -0.001480142 -0.008863521 11 6 -0.000431557 0.000039840 0.001559659 12 6 -0.000430745 -0.000039450 0.001559714 13 6 -0.009583957 0.001479308 -0.008862847 14 1 -0.000727739 -0.000213405 -0.000770709 15 1 0.001392730 0.000618917 0.002414312 16 1 0.001392784 -0.000618739 0.002414315 17 1 -0.000727542 0.000213333 -0.000770694 18 6 0.000020761 0.000073929 -0.006190421 19 1 0.001122847 0.000061683 -0.001799504 20 1 0.000603379 0.000214692 0.000679465 21 6 0.000021438 -0.000074847 -0.006189952 22 1 0.000603392 -0.000214811 0.000679492 23 1 0.001122926 -0.000061811 -0.001799357 ------------------------------------------------------------------- Cartesian Forces: Max 0.013357381 RMS 0.004069200 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000062814 Magnitude of corrector gradient = 0.0347990859 Magnitude of analytic gradient = 0.0338013104 Magnitude of difference = 0.0021458387 Angle between gradients (degrees)= 3.1741 Pt 16 Step number 2 out of a maximum of 20 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 -1.328428 -1.140863 -0.205484 2 6 0 -0.024016 -0.775596 -0.880274 3 1 0 0.032197 -1.211367 -1.906631 4 6 0 -1.328387 1.140891 -0.205495 5 6 0 -0.023990 0.775576 -0.880294 6 1 0 0.032214 1.211318 -1.906664 7 8 0 -1.830741 2.211471 0.095717 8 8 0 -1.830817 -2.211425 0.095736 9 8 0 -2.007451 0.000028 0.239717 10 6 0 1.186713 1.284513 -0.016891 11 6 0 2.389194 0.671938 -0.672187 12 6 0 2.389162 -0.672062 -0.672150 13 6 0 1.186648 -1.284542 -0.016827 14 1 0 1.216686 2.401353 -0.020257 15 1 0 3.133586 1.312215 -1.154559 16 1 0 3.133523 -1.312403 -1.154486 17 1 0 1.216566 -2.401384 -0.020129 18 6 0 1.026883 0.761225 1.418482 19 1 0 1.845710 1.158487 2.068637 20 1 0 0.057272 1.145763 1.833913 21 6 0 1.026825 -0.761168 1.418516 22 1 0 0.057175 -1.145612 1.833944 23 1 0 1.845607 -1.158463 2.068708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513359 0.000000 3 H 2.179490 1.116452 0.000000 4 C 2.281754 2.414463 3.205959 0.000000 5 C 2.414470 1.551172 2.237067 1.513360 0.000000 6 H 3.205951 2.237066 2.422686 2.179488 1.116452 7 O 3.403114 3.624829 4.381297 1.220341 2.505742 8 O 1.220341 2.505740 2.912115 3.403116 3.624836 9 O 1.400324 2.406240 3.199133 1.400325 2.406246 10 C 3.499136 2.540737 3.336682 2.526247 1.571714 11 C 4.162304 2.821743 3.259774 3.775993 2.424357 12 C 3.775980 2.424348 2.714789 4.162299 2.821752 13 C 2.526231 1.571710 2.215733 3.499103 2.540730 14 H 4.365686 3.517382 4.244193 2.846133 2.218579 15 H 5.179567 3.795344 4.068500 4.565006 3.214575 16 H 4.564979 3.214561 3.192828 5.179562 3.795356 17 H 2.846097 2.218576 2.525423 4.365645 3.517377 18 C 3.435505 2.958122 3.992104 2.885956 2.527629 19 H 4.531423 3.991570 4.970694 3.904725 3.512634 20 H 3.362732 3.326416 4.421353 2.465615 2.740540 21 C 2.885959 2.527629 3.499795 3.435442 2.958094 22 H 2.465600 2.740527 3.741237 3.362616 3.326355 23 H 3.904710 3.512631 4.369734 4.531364 3.991555 6 7 8 9 10 6 H 0.000000 7 O 2.912119 0.000000 8 O 4.381286 4.422896 0.000000 9 O 3.199127 2.223161 2.223163 0.000000 10 C 2.215732 3.158633 4.619498 3.452309 0.000000 11 C 2.714815 4.557158 5.168363 4.540212 1.500207 12 C 3.259808 5.168362 4.557138 4.540200 2.388186 13 C 3.336693 4.619460 3.158619 3.452275 2.569055 14 H 2.525409 3.055539 5.529779 4.028525 1.117247 15 H 3.192859 5.197730 6.214867 5.485992 2.255077 16 H 4.068545 6.214870 5.197688 5.485972 3.439209 17 H 4.244211 5.529732 3.055496 4.028472 3.686020 18 C 3.499792 3.466833 4.330445 3.343066 1.536122 19 H 4.369734 4.303194 5.363348 4.419710 2.190796 20 H 3.741235 2.778785 4.225737 2.849079 2.172640 21 C 3.992089 4.330365 3.466858 3.343025 2.504150 22 H 4.421300 4.225596 2.778820 2.848988 3.256832 23 H 4.970698 5.363272 4.303190 4.419657 3.279024 11 12 13 14 15 11 C 0.000000 12 C 1.344000 0.000000 13 C 2.388185 1.500206 0.000000 14 H 2.188759 3.353438 3.686019 0.000000 15 H 1.093964 2.173532 3.439208 2.479389 0.000000 16 H 2.173533 1.093964 2.255076 4.330441 2.624618 17 H 3.353437 2.188759 1.117248 4.802737 4.330441 18 C 2.496950 2.877648 2.504157 2.189980 3.370805 19 H 2.836234 3.340384 3.279012 2.510750 3.474370 20 H 3.455851 3.875893 3.256856 2.521645 4.292130 21 C 2.877652 2.496955 1.536123 3.479606 3.918938 22 H 3.875886 3.455853 2.172640 4.166952 4.943316 23 H 3.340413 2.836255 2.190794 4.175118 4.260586 16 17 18 19 20 16 H 0.000000 17 H 2.479389 0.000000 18 C 3.918932 3.479609 0.000000 19 H 4.260549 4.175099 1.118480 0.000000 20 H 4.943322 4.166976 1.122764 1.803821 0.000000 21 C 3.370812 2.189979 1.522394 2.185935 2.179215 22 H 4.292138 2.521654 2.179213 2.926229 2.291375 23 H 3.474393 2.510734 2.185934 2.316951 2.926214 21 22 23 21 C 0.000000 22 H 1.122764 0.000000 23 H 1.118480 1.803821 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): 1.2795598 0.9269950 0.6923427 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.5963102334 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.155237625177 A.U. after 9 cycles Convg = 0.6093D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004547351 -0.000332213 0.006407360 2 6 0.006973804 -0.000596270 0.013790226 3 1 -0.000216156 0.000893684 0.000454526 4 6 0.004547801 0.000332613 0.006407555 5 6 0.006974170 0.000596385 0.013790289 6 1 -0.000216219 -0.000893714 0.000454568 7 8 -0.002453384 -0.000892600 -0.002861033 8 8 -0.002453559 0.000893174 -0.002861117 9 8 -0.001466147 0.000000413 -0.009023271 10 6 -0.010486498 -0.001926150 -0.009348800 11 6 0.000281143 -0.000186255 0.001351355 12 6 0.000281922 0.000186629 0.001351409 13 6 -0.010484339 0.001925343 -0.009348168 14 1 -0.000663168 0.000052153 -0.000723175 15 1 0.000894657 0.000180372 0.002581387 16 1 0.000894767 -0.000180190 0.002581351 17 1 -0.000662992 -0.000052213 -0.000723146 18 6 0.000218941 0.000137273 -0.005968777 19 1 0.000970719 -0.000023778 -0.001779912 20 1 0.000663375 0.000202886 0.000607717 21 6 0.000219622 -0.000138196 -0.005968302 22 1 0.000663396 -0.000203009 0.000607741 23 1 0.000970795 0.000023665 -0.001779782 ------------------------------------------------------------------- Cartesian Forces: Max 0.013790289 RMS 0.004208168 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000059391 Magnitude of corrector gradient = 0.0338475058 Magnitude of analytic gradient = 0.0349556714 Magnitude of difference = 0.0022924494 Angle between gradients (degrees)= 3.3432 Pt 16 Step number 3 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 = 0.26220 NET REACTION COORDINATE UP TO THIS POINT = 4.24226 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 3 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 -1.323824 -1.141183 -0.199086 2 6 0 -0.016149 -0.776577 -0.865788 3 1 0 0.029413 -1.199929 -1.900133 4 6 0 -1.323782 1.141211 -0.199097 5 6 0 -0.016123 0.776557 -0.865808 6 1 0 0.029430 1.199879 -1.900165 7 8 0 -1.832638 2.210812 0.093551 8 8 0 -1.832714 -2.210766 0.093570 9 8 0 -2.008643 0.000028 0.232876 10 6 0 1.175318 1.282403 -0.026875 11 6 0 2.389404 0.671611 -0.670559 12 6 0 2.389372 -0.671735 -0.670521 13 6 0 1.175255 -1.282433 -0.026811 14 1 0 1.209108 2.400374 -0.028805 15 1 0 3.145862 1.316098 -1.126899 16 1 0 3.145800 -1.316284 -1.126825 17 1 0 1.208990 -2.400406 -0.028677 18 6 0 1.027144 0.761345 1.412415 19 1 0 1.857868 1.158467 2.047605 20 1 0 0.064805 1.148339 1.841311 21 6 0 1.027087 -0.761289 1.412450 22 1 0 0.064708 -1.148188 1.841343 23 1 0 1.857765 -1.158444 2.047678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512430 0.000000 3 H 2.174457 1.118558 0.000000 4 C 2.282395 2.415014 3.194620 0.000000 5 C 2.415022 1.553134 2.231233 1.512431 0.000000 6 H 3.194611 2.231232 2.399808 2.174456 1.118558 7 O 3.402999 3.625529 4.367512 1.220091 2.505431 8 O 1.220092 2.505429 2.909323 3.403001 3.625536 9 O 1.399261 2.404206 3.184854 1.399262 2.404212 10 C 3.485561 2.522453 3.314236 2.509003 1.542472 11 C 4.158915 2.814613 3.253316 3.772341 2.415719 12 C 3.772329 2.415710 2.712995 4.158910 2.814622 13 C 2.508989 1.542471 2.197520 3.485530 2.522447 14 H 4.357450 3.506396 4.225604 2.833729 2.199669 15 H 5.184319 3.800761 4.079281 4.568273 3.218295 16 H 4.568249 3.218283 3.213006 5.184315 3.800773 17 H 2.833695 2.199668 2.516921 4.357411 3.506392 18 C 3.426894 2.940047 3.976812 2.875435 2.505781 19 H 4.523182 3.967895 4.948728 3.894980 3.485064 20 H 3.366515 3.322686 4.417467 2.468095 2.733727 21 C 2.875439 2.505782 3.487257 3.426832 2.940019 22 H 2.468081 2.733714 3.742000 3.366401 3.322626 23 H 3.894966 3.485062 4.350839 4.523125 3.967882 6 7 8 9 10 6 H 0.000000 7 O 2.909328 0.000000 8 O 4.367501 4.421578 0.000000 9 O 3.184846 2.222151 2.222154 0.000000 10 C 2.197518 3.150277 4.611398 3.442319 0.000000 11 C 2.713020 4.558360 5.168972 4.539827 1.503795 12 C 3.253351 5.168971 4.558341 4.539816 2.388904 13 C 3.314249 4.611363 3.150265 3.442288 2.564836 14 H 2.516906 3.050102 5.525420 4.022941 1.118484 15 H 3.213035 5.203410 6.222101 5.490897 2.257040 16 H 4.079325 6.222103 5.203370 5.490878 3.441782 17 H 4.225622 5.525376 3.050061 4.022891 3.682963 18 C 3.487253 3.466801 4.330311 3.344685 1.537860 19 H 4.350837 4.306459 5.365667 4.425509 2.187396 20 H 3.741998 2.789948 4.235418 2.864414 2.177460 21 C 3.976797 4.330232 3.466827 3.344645 2.504058 22 H 4.417414 4.235279 2.789981 2.864324 3.260593 23 H 4.948733 5.365592 4.306456 4.425458 3.275246 11 12 13 14 15 11 C 0.000000 12 C 1.343346 0.000000 13 C 2.388903 1.503794 0.000000 14 H 2.189422 3.353010 3.682963 0.000000 15 H 1.093544 2.175324 3.441780 2.476385 0.000000 16 H 2.175325 1.093544 2.257039 4.332433 2.632382 17 H 3.353010 2.189423 1.118484 4.800780 4.332432 18 C 2.490498 2.871934 2.504064 2.190124 3.353331 19 H 2.812112 3.319690 3.275233 2.504935 3.429467 20 H 3.455505 3.876285 3.260618 2.524749 4.281509 21 C 2.871939 2.490504 1.537860 3.479434 3.905513 22 H 3.876277 3.455507 2.177460 4.171259 4.937274 23 H 3.319721 2.812134 2.187395 4.171058 4.226167 16 17 18 19 20 16 H 0.000000 17 H 2.476385 0.000000 18 C 3.905507 3.479438 0.000000 19 H 4.226129 4.171039 1.118603 0.000000 20 H 4.937279 4.171283 1.122413 1.804919 0.000000 21 C 3.353339 2.190123 1.522635 2.186112 2.180960 22 H 4.281518 2.524758 2.180959 2.928929 2.296527 23 H 3.429492 2.504921 2.186111 2.316912 2.928914 21 22 23 21 C 0.000000 22 H 1.122414 0.000000 23 H 1.118603 1.804919 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): 1.2851108 0.9302098 0.6929066 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.1115223761 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.157248862532 A.U. after 12 cycles Convg = 0.3700D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002498946 -0.000459161 0.005588225 2 6 -0.003101867 0.002010144 0.003766617 3 1 -0.000353786 0.000609919 0.000473957 4 6 0.002499201 0.000459587 0.005588406 5 6 -0.003102482 -0.002010427 0.003766521 6 1 -0.000353864 -0.000609911 0.000473879 7 8 -0.002365130 -0.000403063 -0.002403295 8 8 -0.002365365 0.000403692 -0.002403385 9 8 -0.002480580 0.000000413 -0.007379069 10 6 0.001235694 0.002546445 -0.001772261 11 6 0.000411242 0.000571297 0.001976355 12 6 0.000412017 -0.000570906 0.001976514 13 6 0.001236651 -0.002547086 -0.001771845 14 1 -0.000383225 0.000085235 -0.000554375 15 1 0.000671708 0.000041909 0.001997687 16 1 0.000671784 -0.000041700 0.001997688 17 1 -0.000383065 -0.000085273 -0.000554353 18 6 0.001285747 0.000275645 -0.004456661 19 1 0.000657556 -0.000171604 -0.001267486 20 1 0.000682364 0.000148051 0.000340220 21 6 0.001286407 -0.000276544 -0.004456221 22 1 0.000682388 -0.000148194 0.000340246 23 1 0.000657661 0.000171531 -0.001267363 ------------------------------------------------------------------- Cartesian Forces: Max 0.007379069 RMS 0.002104635 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 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 -1.323946 -1.141320 -0.197943 2 6 0 -0.020439 -0.775024 -0.868239 3 1 0 0.027169 -1.198052 -1.900464 4 6 0 -1.323904 1.141348 -0.197954 5 6 0 -0.020414 0.775004 -0.868259 6 1 0 0.027185 1.198003 -1.900496 7 8 0 -1.833101 2.210961 0.093286 8 8 0 -1.833177 -2.210915 0.093305 9 8 0 -2.009519 0.000028 0.232111 10 6 0 1.179552 1.284337 -0.025051 11 6 0 2.389557 0.672274 -0.669500 12 6 0 2.389525 -0.672398 -0.669463 13 6 0 1.179489 -1.284367 -0.024987 14 1 0 1.207577 2.400822 -0.031261 15 1 0 3.152622 1.317547 -1.118173 16 1 0 3.152560 -1.317733 -1.118100 17 1 0 1.207460 -2.400854 -0.031133 18 6 0 1.027930 0.761422 1.411674 19 1 0 1.862376 1.158023 2.043051 20 1 0 0.067446 1.149106 1.843703 21 6 0 1.027872 -0.761366 1.411709 22 1 0 0.067349 -1.148956 1.843734 23 1 0 1.862274 -1.158000 2.043124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510827 0.000000 3 H 2.174237 1.116560 0.000000 4 C 2.282668 2.412630 3.193232 0.000000 5 C 2.412636 1.550028 2.227254 1.510828 0.000000 6 H 3.193223 2.227253 2.396055 2.174235 1.116561 7 O 3.403210 3.623034 4.365434 1.219908 2.504471 8 O 1.219908 2.504469 2.908933 3.403212 3.623041 9 O 1.399154 2.401648 3.182981 1.399155 2.401653 10 C 3.490158 2.528223 3.317743 2.513490 1.552526 11 C 4.159518 2.818200 3.254883 3.772555 2.420334 12 C 3.772544 2.420325 2.715217 4.159513 2.818208 13 C 2.513476 1.552525 2.202886 3.490127 2.528217 14 H 4.356966 3.506359 4.223645 2.832394 2.202683 15 H 5.189654 3.809152 4.087625 4.573525 3.228772 16 H 4.573501 3.228760 3.224048 5.189650 3.809164 17 H 2.832360 2.202682 2.516787 4.356928 3.506355 18 C 3.426749 2.942405 3.976345 2.875129 2.509443 19 H 4.523458 3.969543 4.946755 3.895479 3.488169 20 H 3.369026 3.326353 4.419225 2.470683 2.739052 21 C 2.875133 2.509444 3.487490 3.426687 2.942378 22 H 2.470669 2.739039 3.744735 3.368912 3.326294 23 H 3.895466 3.488168 4.349839 4.523401 3.969530 6 7 8 9 10 6 H 0.000000 7 O 2.908937 0.000000 8 O 4.365422 4.421875 0.000000 9 O 3.182973 2.222300 2.222303 0.000000 10 C 2.202884 3.154158 4.615986 3.447572 0.000000 11 C 2.715242 4.558535 5.169732 4.540560 1.501348 12 C 3.254918 5.169731 4.558516 4.540549 2.389166 13 C 3.317755 4.615951 3.154146 3.447541 2.568704 14 H 2.516772 3.049144 5.525379 4.022795 1.116854 15 H 3.224078 5.207999 6.227031 5.496074 2.255887 16 H 4.087669 6.227034 5.207960 5.496055 3.443586 17 H 4.223664 5.525335 3.049104 4.022746 3.685302 18 C 3.487487 3.467680 4.331144 3.346219 1.536427 19 H 4.349838 4.308922 5.367342 4.428546 2.181570 20 H 3.744735 2.793487 4.238631 2.869040 2.178832 21 C 3.976330 4.331066 3.467706 3.346179 2.504433 22 H 4.419173 4.238492 2.793521 2.868950 3.263475 23 H 4.946761 5.367267 4.308919 4.428496 3.272380 11 12 13 14 15 11 C 0.000000 12 C 1.344671 0.000000 13 C 2.389164 1.501348 0.000000 14 H 2.189133 3.353950 3.685301 0.000000 15 H 1.095424 2.177967 3.443584 2.477512 0.000000 16 H 2.177967 1.095424 2.255885 4.334954 2.635280 17 H 3.353950 2.189134 1.116854 4.801676 4.334954 18 C 2.488627 2.870699 2.504440 2.191339 3.350182 19 H 2.805674 3.314522 3.272367 2.505211 3.418117 20 H 3.454817 3.876329 3.263500 2.526298 4.280116 21 C 2.870704 2.488632 1.536428 3.480501 3.903428 22 H 3.876322 3.454819 2.178832 4.173326 4.937150 23 H 3.314553 2.805696 2.181570 4.170961 4.217480 16 17 18 19 20 16 H 0.000000 17 H 2.477512 0.000000 18 C 3.903421 3.480505 0.000000 19 H 4.217442 4.170942 1.119031 0.000000 20 H 4.937155 4.173350 1.122264 1.805988 0.000000 21 C 3.350190 2.191338 1.522788 2.186102 2.181500 22 H 4.280126 2.526307 2.181499 2.929847 2.298062 23 H 3.418142 2.505196 2.186102 2.316023 2.929832 21 22 23 21 C 0.000000 22 H 1.122264 0.000000 23 H 1.119031 1.805988 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): 1.2848648 0.9294039 0.6923060 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.0128852397 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.157352038825 A.U. after 11 cycles Convg = 0.4764D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001976448 -0.000378925 0.004979689 2 6 0.002127105 0.000026487 0.007213683 3 1 -0.000313124 -0.000018478 -0.000374691 4 6 0.001976659 0.000379313 0.004979822 5 6 0.002126971 -0.000026684 0.007213469 6 1 -0.000313168 0.000018420 -0.000374622 7 8 -0.002449250 -0.000051805 -0.002033202 8 8 -0.002449507 0.000052436 -0.002033291 9 8 -0.002989910 0.000000388 -0.006441179 10 6 -0.004661357 -0.000076339 -0.005264348 11 6 0.002268518 -0.000561934 0.001663485 12 6 0.002269208 0.000562311 0.001663594 13 6 -0.004659942 0.000075697 -0.005263897 14 1 -0.000138076 0.000796939 -0.000337289 15 1 -0.000356518 -0.000859492 0.002036094 16 1 -0.000356347 0.000859668 0.002036025 17 1 -0.000137999 -0.000796915 -0.000337239 18 6 0.001986940 0.000383916 -0.004000016 19 1 0.000370911 -0.000334059 -0.000817629 20 1 0.000681896 0.000148844 0.000154356 21 6 0.001987627 -0.000384858 -0.003999586 22 1 0.000681947 -0.000148968 0.000154365 23 1 0.000370970 0.000334038 -0.000817592 ------------------------------------------------------------------- Cartesian Forces: Max 0.007213683 RMS 0.002443396 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0002334560 Magnitude of corrector gradient = 0.0193085833 Magnitude of analytic gradient = 0.0202963713 Magnitude of difference = 0.0132500251 Angle between gradients (degrees)= 38.9904 Pt 17 Step number 2 out of a maximum of 20 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 -1.324396 -1.141288 -0.198256 2 6 0 -0.019418 -0.775696 -0.868022 3 1 0 0.026295 -1.199836 -1.901593 4 6 0 -1.324354 1.141316 -0.198267 5 6 0 -0.019393 0.775676 -0.868042 6 1 0 0.026311 1.199787 -1.901626 7 8 0 -1.833149 2.211068 0.093392 8 8 0 -1.833225 -2.211022 0.093411 9 8 0 -2.009767 0.000028 0.232351 10 6 0 1.178460 1.284092 -0.025572 11 6 0 2.390211 0.671648 -0.669317 12 6 0 2.390179 -0.671772 -0.669279 13 6 0 1.178397 -1.284122 -0.025508 14 1 0 1.209466 2.402144 -0.030236 15 1 0 3.149126 1.314924 -1.120451 16 1 0 3.149064 -1.315109 -1.120378 17 1 0 1.209349 -2.402177 -0.030108 18 6 0 1.028517 0.761493 1.411991 19 1 0 1.861240 1.156787 2.045172 20 1 0 0.067867 1.149463 1.842460 21 6 0 1.028460 -0.761437 1.412026 22 1 0 0.067770 -1.149313 1.842491 23 1 0 1.861138 -1.156764 2.045246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511691 0.000000 3 H 2.174661 1.118148 0.000000 4 C 2.282605 2.413786 3.194772 0.000000 5 C 2.413793 1.551372 2.230015 1.511692 0.000000 6 H 3.194763 2.230014 2.399623 2.174659 1.118148 7 O 3.403260 3.624182 4.367123 1.219961 2.504879 8 O 1.219962 2.504877 2.908668 3.403263 3.624188 9 O 1.399200 2.402927 3.184170 1.399201 2.402932 10 C 3.489495 2.527323 3.319163 2.512824 1.550191 11 C 4.160161 2.817907 3.257155 3.773654 2.420021 12 C 3.773642 2.420012 2.717609 4.160156 2.817916 13 C 2.512810 1.550190 2.203211 3.489464 2.527317 14 H 4.359427 3.508662 4.228018 2.835166 2.203954 15 H 5.186117 3.804482 4.084883 4.570840 3.223974 16 H 4.570816 3.223961 3.221067 5.186114 3.804493 17 H 2.835132 2.203952 2.519464 4.359389 3.508658 18 C 3.427779 2.942716 3.978832 2.876317 2.509355 19 H 4.523539 3.969643 4.949511 3.896315 3.488387 20 H 3.369044 3.325743 4.420279 2.470407 2.737544 21 C 2.876321 2.509356 3.489498 3.427717 2.942689 22 H 2.470393 2.737531 3.744655 3.368930 3.325683 23 H 3.896302 3.488385 4.352705 4.523482 3.969630 6 7 8 9 10 6 H 0.000000 7 O 2.908673 0.000000 8 O 4.367111 4.422090 0.000000 9 O 3.184163 2.222431 2.222434 0.000000 10 C 2.203209 3.153288 4.615217 3.446758 0.000000 11 C 2.717634 4.559419 5.170005 4.541353 1.502609 12 C 3.257190 5.170004 4.559400 4.541341 2.389148 13 C 3.319175 4.615181 3.153276 3.446726 2.568215 14 H 2.519448 3.051114 5.527618 4.025242 1.118492 15 H 3.221096 5.205723 6.223308 5.493013 2.254602 16 H 4.084928 6.223311 5.205684 5.492995 3.440599 17 H 4.228037 5.527573 3.051074 4.025193 3.686401 18 C 3.489495 3.468299 4.331751 3.347021 1.536939 19 H 4.352704 4.309230 5.366618 4.428218 2.184120 20 H 3.744654 2.792866 4.238653 2.868835 2.177404 21 C 3.978817 4.331672 3.468325 3.346981 2.504671 22 H 4.420227 4.238514 2.792900 2.868745 3.262630 23 H 4.949517 5.366543 4.309227 4.428167 3.272937 11 12 13 14 15 11 C 0.000000 12 C 1.343421 0.000000 13 C 2.389147 1.502608 0.000000 14 H 2.190251 3.354315 3.686401 0.000000 15 H 1.092372 2.174055 3.440598 2.476469 0.000000 16 H 2.174056 1.092372 2.254601 4.332254 2.630032 17 H 3.354314 2.190251 1.118492 4.804321 4.332253 18 C 2.488800 2.870550 2.504678 2.191916 3.349109 19 H 2.807779 3.315366 3.272924 2.506600 3.421232 20 H 3.454071 3.875418 3.262655 2.525757 4.277894 21 C 2.870555 2.488805 1.536940 3.481541 3.901530 22 H 3.875411 3.454073 2.177404 4.174138 4.934191 23 H 3.315397 2.807801 2.184119 4.171107 4.217794 16 17 18 19 20 16 H 0.000000 17 H 2.476469 0.000000 18 C 3.901523 3.481545 0.000000 19 H 4.217756 4.171088 1.118304 0.000000 20 H 4.934196 4.174162 1.121906 1.804809 0.000000 21 C 3.349116 2.191916 1.522930 2.184945 2.181640 22 H 4.277903 2.525766 2.181639 2.928432 2.298776 23 H 3.421256 2.506586 2.184944 2.313552 2.928417 21 22 23 21 C 0.000000 22 H 1.121906 0.000000 23 H 1.118304 1.804809 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): 1.2847067 0.9292546 0.6922517 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.9963815192 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.157349100299 A.U. after 10 cycles Convg = 0.8532D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002420925 -0.000315071 0.005049305 2 6 0.000762704 0.000522762 0.006152653 3 1 -0.000230903 0.000473215 0.000525517 4 6 0.002421169 0.000315442 0.005049435 5 6 0.000762505 -0.000522956 0.006152589 6 1 -0.000230961 -0.000473220 0.000525452 7 8 -0.002441416 -0.000199552 -0.002130344 8 8 -0.002441664 0.000200175 -0.002130430 9 8 -0.002729410 0.000000381 -0.006767934 10 6 -0.002808766 0.000918250 -0.004453945 11 6 0.000138732 0.000220744 0.002361265 12 6 0.000139498 -0.000220310 0.002361386 13 6 -0.002807430 -0.000918884 -0.004453493 14 1 -0.000334988 -0.000219063 -0.000450879 15 1 0.001190695 0.000512110 0.001380421 16 1 0.001190699 -0.000511965 0.001380469 17 1 -0.000334846 0.000219021 -0.000450881 18 6 0.001469008 0.000140199 -0.004555740 19 1 0.000767462 -0.000035144 -0.000863793 20 1 0.000429873 0.000163183 0.000368985 21 6 0.001469685 -0.000141108 -0.004555342 22 1 0.000429895 -0.000163286 0.000369009 23 1 0.000767536 0.000035077 -0.000863708 ------------------------------------------------------------------- Cartesian Forces: Max 0.006767934 RMS 0.002224112 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000162821 Magnitude of corrector gradient = 0.0197591246 Magnitude of analytic gradient = 0.0184748647 Magnitude of difference = 0.0039543481 Angle between gradients (degrees)= 11.2335 Pt 17 Step number 3 out of a maximum of 20 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 -1.324184 -1.141288 -0.198117 2 6 0 -0.019112 -0.775811 -0.867627 3 1 0 0.027945 -1.201238 -1.899810 4 6 0 -1.324142 1.141316 -0.198128 5 6 0 -0.019087 0.775791 -0.867646 6 1 0 0.027961 1.201188 -1.899843 7 8 0 -1.833234 2.211040 0.093305 8 8 0 -1.833310 -2.210994 0.093324 9 8 0 -2.009817 0.000028 0.232063 10 6 0 1.178404 1.284122 -0.025544 11 6 0 2.389865 0.671631 -0.669811 12 6 0 2.389834 -0.671755 -0.669773 13 6 0 1.178341 -1.284152 -0.025480 14 1 0 1.209511 2.401841 -0.029673 15 1 0 3.147928 1.315580 -1.123098 16 1 0 3.147866 -1.315765 -1.123025 17 1 0 1.209393 -2.401873 -0.029545 18 6 0 1.028261 0.761455 1.411851 19 1 0 1.859010 1.157101 2.047285 20 1 0 0.066615 1.148849 1.840937 21 6 0 1.028204 -0.761399 1.411886 22 1 0 0.066519 -1.148699 1.840969 23 1 0 1.858908 -1.157078 2.047358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511631 0.000000 3 H 2.174306 1.117410 0.000000 4 C 2.282604 2.413858 3.195531 0.000000 5 C 2.413864 1.551602 2.230744 1.511632 0.000000 6 H 3.195522 2.230743 2.402426 2.174305 1.117410 7 O 3.403258 3.624322 4.368082 1.220007 2.504895 8 O 1.220007 2.504893 2.908000 3.403260 3.624328 9 O 1.399196 2.402946 3.184399 1.399197 2.402951 10 C 3.489318 2.527147 3.318651 2.512551 1.549684 11 C 4.159727 2.817337 3.255642 3.773187 2.419305 12 C 3.773175 2.419296 2.715118 4.159723 2.817346 13 C 2.512537 1.549682 2.200773 3.489287 2.527141 14 H 4.359099 3.508441 4.227965 2.834907 2.203563 15 H 5.185709 3.803857 4.083130 4.570049 3.222826 16 H 4.570025 3.222814 3.217207 5.185705 3.803868 17 H 2.834873 2.203562 2.516990 4.359061 3.508437 18 C 3.427306 2.942141 3.977423 2.875783 2.508635 19 H 4.522958 3.969912 4.949153 3.895457 3.488476 20 H 3.367015 3.323850 4.417872 2.468208 2.735496 21 C 2.875787 2.508636 3.487306 3.427244 2.942114 22 H 2.468193 2.735483 3.741347 3.366901 3.323791 23 H 3.895443 3.488475 4.351380 4.522900 3.969898 6 7 8 9 10 6 H 0.000000 7 O 2.908004 0.000000 8 O 4.368070 4.422034 0.000000 9 O 3.184391 2.222388 2.222391 0.000000 10 C 2.200771 3.153294 4.615234 3.446739 0.000000 11 C 2.715143 4.559243 5.169827 4.541104 1.502619 12 C 3.255677 5.169826 4.559224 4.541093 2.389152 13 C 3.318664 4.615199 3.153283 3.446708 2.568274 14 H 2.516975 3.051201 5.527399 4.025082 1.118160 15 H 3.217237 5.205138 6.223274 5.492674 2.254915 16 H 4.083174 6.223277 5.205099 5.492656 3.441316 17 H 4.227984 5.527354 3.051160 4.025032 3.686128 18 C 3.487303 3.468143 4.331577 3.346878 1.536824 19 H 4.351379 4.308305 5.366121 4.427377 2.185401 20 H 3.741345 2.791397 4.237029 2.867026 2.176723 21 C 3.977409 4.331499 3.468169 3.346838 2.504580 22 H 4.417819 4.236890 2.791430 2.866936 3.261714 23 H 4.949159 5.366046 4.308302 4.427327 3.274060 11 12 13 14 15 11 C 0.000000 12 C 1.343385 0.000000 13 C 2.389151 1.502618 0.000000 14 H 2.190124 3.354084 3.686128 0.000000 15 H 1.093069 2.174789 3.441315 2.476491 0.000000 16 H 2.174790 1.093069 2.254913 4.332809 2.631345 17 H 3.354084 2.190124 1.118160 4.803714 4.332809 18 C 2.489046 2.870737 2.504586 2.191280 3.350523 19 H 2.810711 3.317965 3.274047 2.506986 3.426040 20 H 3.453850 3.874997 3.261738 2.524952 4.278760 21 C 2.870741 2.489051 1.536825 3.480956 3.902975 22 H 3.874990 3.453852 2.176723 4.172777 4.934921 23 H 3.317996 2.810733 2.185401 4.171532 4.222250 16 17 18 19 20 16 H 0.000000 17 H 2.476491 0.000000 18 C 3.902968 3.480959 0.000000 19 H 4.222212 4.171513 1.118238 0.000000 20 H 4.934926 4.172801 1.122030 1.804252 0.000000 21 C 3.350531 2.191279 1.522855 2.185089 2.181235 22 H 4.278769 2.524961 2.181234 2.927850 2.297548 23 H 3.426065 2.506972 2.185089 2.314179 2.927835 21 22 23 21 C 0.000000 22 H 1.122030 0.000000 23 H 1.118238 1.804252 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): 1.2847297 0.9294214 0.6923259 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.0177802115 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.157324033344 A.U. after 10 cycles Convg = 0.5621D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002262485 -0.000379526 0.005033577 2 6 0.000578584 0.000748079 0.006327086 3 1 -0.000355980 0.000457561 -0.000011336 4 6 0.002262714 0.000379908 0.005033703 5 6 0.000578303 -0.000748262 0.006326908 6 1 -0.000356046 -0.000457603 -0.000011320 7 8 -0.002382676 -0.000270389 -0.002145652 8 8 -0.002382931 0.000271007 -0.002145744 9 8 -0.002688017 0.000000383 -0.006747433 10 6 -0.002432747 0.000783682 -0.004113021 11 6 0.000479400 0.000496952 0.002103867 12 6 0.000480033 -0.000496483 0.002104032 13 6 -0.002431518 -0.000784272 -0.004112607 14 1 -0.000316902 0.000010283 -0.000488285 15 1 0.000911888 0.000197310 0.001630258 16 1 0.000912023 -0.000197212 0.001630242 17 1 -0.000316751 -0.000010350 -0.000488272 18 6 0.001293442 0.000145127 -0.004379031 19 1 0.000865304 -0.000026557 -0.000994937 20 1 0.000439945 0.000169206 0.000410709 21 6 0.001294093 -0.000145998 -0.004378645 22 1 0.000439968 -0.000169325 0.000410736 23 1 0.000865386 0.000026477 -0.000994833 ------------------------------------------------------------------- Cartesian Forces: Max 0.006747433 RMS 0.002179014 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000025515 Magnitude of corrector gradient = 0.0178331913 Magnitude of analytic gradient = 0.0181002497 Magnitude of difference = 0.0013495641 Angle between gradients (degrees)= 4.2197 Pt 17 Step number 4 out of a maximum of 20 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 -1.324160 -1.141312 -0.198051 2 6 0 -0.019578 -0.775590 -0.867950 3 1 0 0.027042 -1.200462 -1.901221 4 6 0 -1.324118 1.141340 -0.198062 5 6 0 -0.019552 0.775569 -0.867970 6 1 0 0.027058 1.200413 -1.901253 7 8 0 -1.833186 2.211010 0.093297 8 8 0 -1.833262 -2.210964 0.093316 9 8 0 -2.009707 0.000028 0.232068 10 6 0 1.178911 1.284162 -0.025265 11 6 0 2.389739 0.671906 -0.669772 12 6 0 2.389708 -0.672030 -0.669735 13 6 0 1.178848 -1.284192 -0.025200 14 1 0 1.209475 2.401690 -0.029569 15 1 0 3.148237 1.315675 -1.123022 16 1 0 3.148175 -1.315860 -1.122949 17 1 0 1.209358 -2.401722 -0.029441 18 6 0 1.028105 0.761444 1.411861 19 1 0 1.859259 1.157422 2.047202 20 1 0 0.066376 1.148714 1.841282 21 6 0 1.028048 -0.761388 1.411896 22 1 0 0.066280 -1.148564 1.841313 23 1 0 1.859157 -1.157399 2.047275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511440 0.000000 3 H 2.174864 1.118185 0.000000 4 C 2.282653 2.413544 3.195375 0.000000 5 C 2.413551 1.551159 2.230354 1.511442 0.000000 6 H 3.195366 2.230353 2.400875 2.174862 1.118186 7 O 3.403242 3.623941 4.367688 1.219932 2.504754 8 O 1.219932 2.504752 2.908611 3.403245 3.623947 9 O 1.399155 2.402548 3.184406 1.399157 2.402554 10 C 3.489720 2.527661 3.319544 2.513048 1.550849 11 C 4.159727 2.817681 3.256466 3.773011 2.419652 12 C 3.773000 2.419643 2.716246 4.159722 2.817690 13 C 2.513034 1.550847 2.202980 3.489688 2.527655 14 H 4.358963 3.508356 4.228088 2.834778 2.204018 15 H 5.186009 3.804405 4.083920 4.570328 3.223609 16 H 4.570304 3.223597 3.218773 5.186006 3.804417 17 H 2.834744 2.204016 2.518821 4.358924 3.508352 18 C 3.427164 2.942389 3.978406 2.875609 2.509067 19 H 4.523217 3.970475 4.950423 3.895556 3.489122 20 H 3.367000 3.324195 4.418880 2.468289 2.736177 21 C 2.875614 2.509068 3.488774 3.427102 2.942362 22 H 2.468275 2.736163 3.743100 3.366886 3.324135 23 H 3.895543 3.489121 4.353059 4.523160 3.970462 6 7 8 9 10 6 H 0.000000 7 O 2.908616 0.000000 8 O 4.367675 4.421975 0.000000 9 O 3.184399 2.222355 2.222357 0.000000 10 C 2.202978 3.153702 4.615534 3.447101 0.000000 11 C 2.716271 4.558971 5.169815 4.540910 1.502116 12 C 3.256501 5.169814 4.558952 4.540899 2.389154 13 C 3.319556 4.615499 3.153690 3.447070 2.568354 14 H 2.518805 3.051105 5.527199 4.024869 1.117954 15 H 3.218803 5.205347 6.223503 5.492867 2.254841 16 H 4.083964 6.223506 5.205307 5.492848 3.441370 17 H 4.228107 5.527155 3.051064 4.024819 3.686012 18 C 3.488770 3.467974 4.331420 3.346636 1.536655 19 H 4.353058 4.308358 5.366415 4.427547 2.184962 20 H 3.743098 2.791462 4.236915 2.866910 2.177172 21 C 3.978392 4.331341 3.468000 3.346596 2.504489 22 H 4.418827 4.236776 2.791496 2.866820 3.261935 23 H 4.950428 5.366340 4.308354 4.427496 3.274046 11 12 13 14 15 11 C 0.000000 12 C 1.343936 0.000000 13 C 2.389153 1.502115 0.000000 14 H 2.189757 3.354179 3.686012 0.000000 15 H 1.093248 2.175271 3.441368 2.476664 0.000000 16 H 2.175272 1.093248 2.254840 4.332922 2.631535 17 H 3.354179 2.189757 1.117954 4.803412 4.332922 18 C 2.489028 2.870862 2.504495 2.191123 3.350785 19 H 2.810531 3.318135 3.274033 2.506671 3.425906 20 H 3.454093 3.875330 3.261959 2.525214 4.279350 21 C 2.870867 2.489034 1.536655 3.480776 3.903229 22 H 3.875323 3.454094 2.177172 4.172697 4.935405 23 H 3.318165 2.810554 2.184961 4.171628 4.222393 16 17 18 19 20 16 H 0.000000 17 H 2.476665 0.000000 18 C 3.903223 3.480779 0.000000 19 H 4.222355 4.171609 1.118603 0.000000 20 H 4.935410 4.172721 1.122187 1.804690 0.000000 21 C 3.350793 2.191123 1.522832 2.185488 2.181210 22 H 4.279359 2.525223 2.181208 2.928265 2.297278 23 H 3.425930 2.506657 2.185487 2.314820 2.928250 21 22 23 21 C 0.000000 22 H 1.122187 0.000000 23 H 1.118603 1.804690 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): 1.2846600 0.9293829 0.6923324 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.0068178652 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.157308553317 A.U. after 9 cycles Convg = 0.9813D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002299585 -0.000304149 0.004936300 2 6 0.001143250 0.000327143 0.006185278 3 1 -0.000302814 0.000537915 0.000530282 4 6 0.002299818 0.000304521 0.004936431 5 6 0.001143092 -0.000327325 0.006185180 6 1 -0.000302879 -0.000537932 0.000530254 7 8 -0.002448754 -0.000124901 -0.002083827 8 8 -0.002449006 0.000125529 -0.002083913 9 8 -0.002824401 0.000000382 -0.006621537 10 6 -0.003213686 0.000653016 -0.004524086 11 6 0.000768624 -0.000234834 0.002007687 12 6 0.000769357 0.000235211 0.002007802 13 6 -0.003212343 -0.000653628 -0.004523635 14 1 -0.000310370 0.000125288 -0.000486087 15 1 0.000806578 0.000114679 0.001659920 16 1 0.000806641 -0.000114510 0.001659930 17 1 -0.000310229 -0.000125332 -0.000486070 18 6 0.001442917 0.000213350 -0.004183000 19 1 0.000683127 -0.000135183 -0.001064577 20 1 0.000542342 0.000158533 0.000332372 21 6 0.001443566 -0.000214235 -0.004182602 22 1 0.000542383 -0.000158659 0.000332389 23 1 0.000683200 0.000135120 -0.001064491 ------------------------------------------------------------------- Cartesian Forces: Max 0.006621537 RMS 0.002204616 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000034113 Magnitude of corrector gradient = 0.0177421128 Magnitude of analytic gradient = 0.0183129167 Magnitude of difference = 0.0018289651 Angle between gradients (degrees)= 5.5254 Pt 17 Step number 5 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 = 0.23982 NET REACTION COORDINATE UP TO THIS POINT = 4.48208 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 5 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 -1.320155 -1.141806 -0.189567 2 6 0 -0.016056 -0.775355 -0.855184 3 1 0 0.023328 -1.191300 -1.891749 4 6 0 -1.320112 1.141835 -0.189578 5 6 0 -0.016031 0.775335 -0.855203 6 1 0 0.023343 1.191250 -1.891782 7 8 0 -1.836478 2.210763 0.090543 8 8 0 -1.836555 -2.210716 0.090561 9 8 0 -2.013575 0.000028 0.223231 10 6 0 1.171497 1.284667 -0.034377 11 6 0 2.391412 0.671546 -0.666172 12 6 0 2.391382 -0.671670 -0.666134 13 6 0 1.171436 -1.284698 -0.034312 14 1 0 1.202644 2.402803 -0.040197 15 1 0 3.165796 1.318652 -1.088955 16 1 0 3.165735 -1.318834 -1.088882 17 1 0 1.202529 -2.402836 -0.040069 18 6 0 1.030750 0.761791 1.404327 19 1 0 1.874766 1.155455 2.024604 20 1 0 0.077407 1.151988 1.848736 21 6 0 1.030694 -0.761736 1.404363 22 1 0 0.077311 -1.151841 1.848768 23 1 0 1.874665 -1.155434 2.024679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509306 0.000000 3 H 2.169059 1.117600 0.000000 4 C 2.283641 2.412304 3.185237 0.000000 5 C 2.412310 1.550690 2.223428 1.509307 0.000000 6 H 3.185227 2.223426 2.382551 2.169057 1.117600 7 O 3.403641 3.622877 4.354583 1.219717 2.503781 8 O 1.219717 2.503779 2.903089 3.403643 3.622883 9 O 1.398220 2.398808 3.168813 1.398221 2.398813 10 C 3.481405 2.515491 3.301293 2.500521 1.530816 11 C 4.158260 2.815165 3.252700 3.771436 2.417082 12 C 3.771425 2.417075 2.716584 4.158256 2.815174 13 C 2.500510 1.530817 2.185623 3.481377 2.515487 14 H 4.353284 3.500018 4.211486 2.824297 2.190447 15 H 5.194854 3.816241 4.101151 4.578593 3.236334 16 H 4.578572 3.236322 3.245857 5.194850 3.816253 17 H 2.824267 2.190447 2.507400 4.353248 3.500015 18 C 3.419200 2.926433 3.961513 2.865575 2.490264 19 H 4.515250 3.949230 4.926754 3.887163 3.465963 20 H 3.371847 3.321832 4.414199 2.471414 2.731645 21 C 2.865581 2.490265 3.473278 3.419140 2.926407 22 H 2.471400 2.731632 3.741114 3.371735 3.321774 23 H 3.887152 3.465963 4.332107 4.515195 3.949218 6 7 8 9 10 6 H 0.000000 7 O 2.903093 0.000000 8 O 4.354570 4.421480 0.000000 9 O 3.168804 2.221783 2.221785 0.000000 10 C 2.185620 3.149790 4.613208 3.444030 0.000000 11 C 2.716609 4.562550 5.172599 4.543774 1.504418 12 C 3.252736 5.172599 4.562532 4.543765 2.390500 13 C 3.301308 4.613175 3.149780 3.444002 2.569365 14 H 2.507385 3.047989 5.526155 4.023280 1.118585 15 H 3.245886 5.216304 6.234678 5.503316 2.256218 16 H 4.101196 6.234681 5.216267 5.503299 3.444878 17 H 4.211506 5.526113 3.047951 4.023234 3.687638 18 C 3.473275 3.470814 4.333961 3.353086 1.537231 19 H 4.332104 4.315971 5.370804 4.438373 2.179607 20 H 3.741114 2.806279 4.249966 2.888162 2.181915 21 C 3.961500 4.333884 3.470840 3.353048 2.505507 22 H 4.414148 4.249830 2.806312 2.888075 3.268034 23 H 4.926762 5.370731 4.315969 4.438324 3.269289 11 12 13 14 15 11 C 0.000000 12 C 1.343216 0.000000 13 C 2.390498 1.504417 0.000000 14 H 2.191407 3.355187 3.687638 0.000000 15 H 1.094149 2.177125 3.444876 2.475731 0.000000 16 H 2.177125 1.094148 2.256216 4.336364 2.637486 17 H 3.355186 2.191408 1.118585 4.805640 4.336364 18 C 2.479216 2.862331 2.505512 2.192971 3.329410 19 H 2.782331 3.293228 3.269274 2.504202 3.374558 20 H 3.451117 3.873601 3.268059 2.529578 4.265671 21 C 2.862336 2.479222 1.537232 3.482905 3.886297 22 H 3.873594 3.451119 2.181914 4.179720 4.926692 23 H 3.293261 2.782355 2.179607 4.168498 4.181248 16 17 18 19 20 16 H 0.000000 17 H 2.475732 0.000000 18 C 3.886291 3.482909 0.000000 19 H 4.181209 4.168479 1.118963 0.000000 20 H 4.926696 4.179744 1.121881 1.805946 0.000000 21 C 3.329419 2.192970 1.523527 2.184670 2.183705 22 H 4.265681 2.529587 2.183703 2.930082 2.303829 23 H 3.374585 2.504189 2.184669 2.310889 2.930067 21 22 23 21 C 0.000000 22 H 1.121881 0.000000 23 H 1.118963 1.805946 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): 1.2900431 0.9311969 0.6917730 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.3729818001 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158254650652 A.U. after 12 cycles Convg = 0.3893D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000575684 -0.000463902 0.003336085 2 6 -0.005012019 0.001705828 -0.000820875 3 1 -0.000659873 -0.000110809 -0.000969317 4 6 -0.000575721 0.000464258 0.003336106 5 6 -0.005013154 -0.001706404 -0.000821545 6 1 -0.000659936 0.000110714 -0.000969231 7 8 -0.002204382 0.000271650 -0.001285550 8 8 -0.002204728 -0.000271006 -0.001285643 9 8 -0.003843062 0.000000323 -0.004138785 10 6 0.005422468 0.003062317 0.001259264 11 6 0.001544686 0.001240696 0.002116703 12 6 0.001545074 -0.001240179 0.002116963 13 6 0.005422401 -0.003062578 0.001259269 14 1 0.000030928 0.000161863 -0.000260614 15 1 -0.000053071 -0.000491398 0.001156808 16 1 -0.000052828 0.000491467 0.001156770 17 1 0.000031040 -0.000161902 -0.000260609 18 6 0.002572597 0.000331671 -0.002022344 19 1 0.000290598 -0.000218390 -0.000433065 20 1 0.000565371 0.000033906 -0.000007664 21 6 0.002573159 -0.000332437 -0.002022093 22 1 0.000565411 -0.000034053 -0.000007628 23 1 0.000290727 0.000218365 -0.000433004 ------------------------------------------------------------------- Cartesian Forces: Max 0.005422468 RMS 0.001912745 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 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 -1.321480 -1.141934 -0.188973 2 6 0 -0.020713 -0.774123 -0.859040 3 1 0 0.016534 -1.190506 -1.897355 4 6 0 -1.321438 1.141963 -0.188984 5 6 0 -0.020689 0.774102 -0.859061 6 1 0 0.016548 1.190456 -1.897388 7 8 0 -1.837224 2.211184 0.090510 8 8 0 -1.837300 -2.211137 0.090529 9 8 0 -2.015395 0.000029 0.223063 10 6 0 1.177080 1.286786 -0.031914 11 6 0 2.392247 0.672529 -0.664626 12 6 0 2.392218 -0.672652 -0.664588 13 6 0 1.177019 -1.286818 -0.031849 14 1 0 1.203987 2.403753 -0.040979 15 1 0 3.169579 1.317599 -1.086146 16 1 0 3.169519 -1.317781 -1.086073 17 1 0 1.203873 -2.403786 -0.040851 18 6 0 1.032470 0.761889 1.404280 19 1 0 1.877544 1.154561 2.024315 20 1 0 0.079655 1.152218 1.849184 21 6 0 1.032414 -0.761835 1.404315 22 1 0 0.079560 -1.152072 1.849216 23 1 0 1.877444 -1.154540 2.024390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508731 0.000000 3 H 2.170533 1.119312 0.000000 4 C 2.283897 2.410860 3.185768 0.000000 5 C 2.410866 1.548226 2.222415 1.508732 0.000000 6 H 3.185757 2.222415 2.380962 2.170531 1.119313 7 O 3.404042 3.621245 4.354254 1.219584 2.503335 8 O 1.219584 2.503333 2.903458 3.404044 3.621250 9 O 1.398346 2.397711 3.168957 1.398347 2.397715 10 C 3.488001 2.523132 3.311151 2.507636 1.543265 11 C 4.160564 2.820103 3.261064 3.773336 2.422887 12 C 3.773325 2.422879 2.726126 4.160561 2.820113 13 C 2.507624 1.543264 2.199117 3.487973 2.523128 14 H 4.355661 3.502572 4.216026 2.826975 2.196553 15 H 5.198445 3.821628 4.109786 4.583119 3.244189 16 H 4.583098 3.244178 3.258173 5.198442 3.821640 17 H 2.826945 2.196553 2.515637 4.355626 3.502569 18 C 3.421122 2.931066 3.967968 2.867722 2.496398 19 H 4.517332 3.954358 4.933782 3.890031 3.473023 20 H 3.373485 3.324958 4.419151 2.473317 2.736353 21 C 2.867728 2.496399 3.480919 3.421063 2.931041 22 H 2.473304 2.736340 3.747299 3.373374 3.324900 23 H 3.890020 3.473023 4.341010 4.517278 3.954347 6 7 8 9 10 6 H 0.000000 7 O 2.903463 0.000000 8 O 4.354239 4.422320 0.000000 9 O 3.168947 2.222279 2.222281 0.000000 10 C 2.199115 3.155238 4.619193 3.451472 0.000000 11 C 2.726151 4.563564 5.174443 4.546159 1.501422 12 C 3.261100 5.174443 4.563546 4.546150 2.390865 13 C 3.311165 4.619160 3.155228 3.451443 2.573604 14 H 2.515622 3.050137 5.528465 4.026417 1.117327 15 H 3.258202 5.220257 6.237417 5.507629 2.254419 16 H 4.109831 6.237420 5.220222 5.507613 3.444537 17 H 4.216046 5.528424 3.050100 4.026371 3.690680 18 C 3.480916 3.472980 4.335944 3.356365 1.535930 19 H 4.341008 4.319207 5.372850 4.442120 2.176284 20 H 3.747299 2.808695 4.252028 2.891548 2.181967 21 C 3.967955 4.335867 3.473006 3.356328 2.506099 22 H 4.419101 4.251893 2.808728 2.891461 3.269745 23 H 4.933790 5.372778 4.319207 4.442072 3.267869 11 12 13 14 15 11 C 0.000000 12 C 1.345182 0.000000 13 C 2.390863 1.501421 0.000000 14 H 2.190441 3.356344 3.690680 0.000000 15 H 1.094549 2.177866 3.444535 2.477025 0.000000 16 H 2.177867 1.094549 2.254419 4.336513 2.635380 17 H 3.356344 2.190441 1.117327 4.807538 4.336513 18 C 2.477367 2.861299 2.506104 2.194062 3.328403 19 H 2.779870 3.291473 3.267855 2.505913 3.372077 20 H 3.449264 3.872615 3.269768 2.530450 4.265107 21 C 2.861305 2.477373 1.535931 3.484144 3.885089 22 H 3.872608 3.449266 2.181967 4.181036 4.925834 23 H 3.291506 2.779894 2.176284 4.169021 4.178100 16 17 18 19 20 16 H 0.000000 17 H 2.477026 0.000000 18 C 3.885082 3.484147 0.000000 19 H 4.178060 4.169002 1.119279 0.000000 20 H 4.925838 4.181060 1.121674 1.806400 0.000000 21 C 3.328412 2.194062 1.523724 2.184312 2.183863 22 H 4.265118 2.530459 2.183862 2.929840 2.304290 23 H 3.372104 2.505900 2.184311 2.309101 2.929824 21 22 23 21 C 0.000000 22 H 1.121674 0.000000 23 H 1.119279 1.806399 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): 1.2889571 0.9294982 0.6908002 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.1477096574 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158426439141 A.U. after 11 cycles Convg = 0.3803D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000307593 -0.000222349 0.002742906 2 6 0.000860159 -0.000898840 0.002120878 3 1 -0.000242206 0.000060192 0.000660371 4 6 -0.000307626 0.000222624 0.002742848 5 6 0.000860213 0.000898542 0.002120743 6 1 -0.000242237 -0.000060222 0.000660331 7 8 -0.002292136 0.000450752 -0.000999145 8 8 -0.002292502 -0.000450145 -0.000999229 9 8 -0.003903865 0.000000284 -0.003611009 10 6 -0.001819812 0.000261080 -0.003066726 11 6 0.002566899 -0.001356742 0.001642173 12 6 0.002567532 0.001357015 0.001642214 13 6 -0.001818750 -0.000261573 -0.003066369 14 1 0.000066513 0.000574812 -0.000152162 15 1 -0.000284856 -0.000632081 0.001049168 16 1 -0.000284873 0.000632309 0.001049219 17 1 0.000066558 -0.000574761 -0.000152143 18 6 0.002793862 0.000309945 -0.001899932 19 1 0.000133391 -0.000263958 -0.000235706 20 1 0.000476669 0.000061751 -0.000056505 21 6 0.002794480 -0.000310761 -0.001899675 22 1 0.000476763 -0.000061853 -0.000056501 23 1 0.000133418 0.000263980 -0.000235750 ------------------------------------------------------------------- Cartesian Forces: Max 0.003903865 RMS 0.001450109 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0001535130 Magnitude of corrector gradient = 0.0125034575 Magnitude of analytic gradient = 0.0120455141 Magnitude of difference = 0.0092927795 Angle between gradients (degrees)= 44.4378 Pt 18 Step number 2 out of a maximum of 20 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 -1.322200 -1.141800 -0.189780 2 6 0 -0.018688 -0.775259 -0.858345 3 1 0 0.018964 -1.193831 -1.894042 4 6 0 -1.322157 1.141829 -0.189791 5 6 0 -0.018663 0.775238 -0.858365 6 1 0 0.018978 1.193780 -1.894075 7 8 0 -1.837268 2.211217 0.090708 8 8 0 -1.837345 -2.211169 0.090726 9 8 0 -2.015618 0.000029 0.223357 10 6 0 1.174771 1.285927 -0.033040 11 6 0 2.393028 0.671308 -0.664711 12 6 0 2.392998 -0.671431 -0.664673 13 6 0 1.174710 -1.285958 -0.032975 14 1 0 1.205545 2.404362 -0.040392 15 1 0 3.166657 1.315837 -1.088218 16 1 0 3.166597 -1.316019 -1.088144 17 1 0 1.205432 -2.404395 -0.040264 18 6 0 1.033255 0.761945 1.404880 19 1 0 1.876732 1.153654 2.026333 20 1 0 0.080179 1.152597 1.847976 21 6 0 1.033199 -0.761891 1.404915 22 1 0 0.080083 -1.152452 1.848008 23 1 0 1.876632 -1.153632 2.026408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510124 0.000000 3 H 2.169317 1.117715 0.000000 4 C 2.283629 2.412721 3.187222 0.000000 5 C 2.412726 1.550497 2.225146 1.510125 0.000000 6 H 3.187211 2.225145 2.387611 2.169315 1.117716 7 O 3.403923 3.623116 4.356510 1.219676 2.504016 8 O 1.219676 2.504014 2.901752 3.403925 3.623121 9 O 1.398314 2.399766 3.169889 1.398316 2.399771 10 C 3.486156 2.520706 3.308839 2.505990 1.538261 11 C 4.161230 2.818940 3.259782 3.774856 2.421685 12 C 3.774846 2.421677 2.724021 4.161226 2.818950 13 C 2.505978 1.538262 2.192671 3.486128 2.520702 14 H 4.357416 3.503967 4.217936 2.829415 2.195862 15 H 5.195864 3.817322 4.105576 4.581146 3.239034 16 H 4.581125 3.239023 3.251461 5.195861 3.817334 17 H 2.829385 2.195862 2.511904 4.357381 3.503964 18 C 3.422769 2.931171 3.966954 2.869713 2.495794 19 H 4.518122 3.954072 4.932679 3.891560 3.472349 20 H 3.373926 3.324241 4.417258 2.473693 2.734310 21 C 2.869719 2.495795 3.478270 3.422709 2.931146 22 H 2.473680 2.734297 3.742778 3.373815 3.324184 23 H 3.891549 3.472349 4.338487 4.518067 3.954061 6 7 8 9 10 6 H 0.000000 7 O 2.901756 0.000000 8 O 4.356495 4.422386 0.000000 9 O 3.169880 2.222331 2.222334 0.000000 10 C 2.192669 3.153388 4.617124 3.449326 0.000000 11 C 2.724045 4.564798 5.174496 4.547025 1.503634 12 C 3.259818 5.174496 4.564781 4.547015 2.390457 13 C 3.308853 4.617092 3.153378 3.449298 2.571885 14 H 2.511889 3.051755 5.529873 4.028185 1.118883 15 H 3.251489 5.218317 6.234558 5.505229 2.254308 16 H 4.105621 6.234561 5.218282 5.505213 3.442490 17 H 4.217956 5.529832 3.051718 4.028140 3.690456 18 C 3.478267 3.473807 4.336675 3.357400 1.536944 19 H 4.338485 4.319592 5.372427 4.442067 2.179739 20 H 3.742778 2.808072 4.252029 2.891395 2.180397 21 C 3.966942 4.336599 3.473834 3.357363 2.506255 22 H 4.417208 4.251894 2.808105 2.891309 3.268390 23 H 4.932687 5.372354 4.319592 4.442019 3.268850 11 12 13 14 15 11 C 0.000000 12 C 1.342739 0.000000 13 C 2.390456 1.503633 0.000000 14 H 2.191658 3.355633 3.690456 0.000000 15 H 1.092373 2.174206 3.442489 2.475638 0.000000 16 H 2.174207 1.092373 2.254307 4.334137 2.631857 17 H 3.355632 2.191658 1.118883 4.808757 4.334137 18 C 2.477984 2.861209 2.506260 2.194545 3.327723 19 H 2.782254 3.292260 3.268836 2.507213 3.375002 20 H 3.448841 3.871643 3.268414 2.529684 4.263125 21 C 2.861214 2.477989 1.536945 3.484792 3.883852 22 H 3.871636 3.448843 2.180397 4.181345 4.923496 23 H 3.292293 2.782277 2.179739 4.169093 4.178916 16 17 18 19 20 16 H 0.000000 17 H 2.475638 0.000000 18 C 3.883845 3.484794 0.000000 19 H 4.178876 4.169074 1.118523 0.000000 20 H 4.923500 4.181368 1.121293 1.805385 0.000000 21 C 3.327731 2.194545 1.523836 2.183350 2.183991 22 H 4.263135 2.529692 2.183990 2.928799 2.305049 23 H 3.375029 2.507200 2.183350 2.307286 2.928784 21 22 23 21 C 0.000000 22 H 1.121293 0.000000 23 H 1.118523 1.805385 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): 1.2890415 0.9294231 0.6908117 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.1647763858 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158415512376 A.U. after 10 cycles Convg = 0.8159D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000353003 -0.000212780 0.002990892 2 6 -0.001988600 0.000895968 0.002022610 3 1 -0.000353449 0.000060661 -0.000523704 4 6 0.000353071 0.000213062 0.002990864 5 6 -0.001989314 -0.000896353 0.002022120 6 1 -0.000353491 -0.000060736 -0.000523649 7 8 -0.002270766 0.000225341 -0.001198331 8 8 -0.002271110 -0.000224748 -0.001198401 9 8 -0.003548950 0.000000291 -0.004166473 10 6 0.001809264 0.001610634 -0.001084831 11 6 0.000507698 0.001348541 0.002255824 12 6 0.000508152 -0.001348002 0.002256037 13 6 0.001809689 -0.001610971 -0.001084746 14 1 -0.000110760 -0.000308361 -0.000237028 15 1 0.000856548 0.000376801 0.000680107 16 1 0.000856642 -0.000376774 0.000680144 17 1 -0.000110654 0.000308325 -0.000237048 18 6 0.002220541 0.000096738 -0.002687082 19 1 0.000517214 0.000030643 -0.000346070 20 1 0.000233396 0.000076773 0.000210799 21 6 0.002221152 -0.000097519 -0.002686832 22 1 0.000233432 -0.000076856 0.000210828 23 1 0.000517294 -0.000030677 -0.000346029 ------------------------------------------------------------------- Cartesian Forces: Max 0.004166473 RMS 0.001407591 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000405297 Magnitude of corrector gradient = 0.0112575904 Magnitude of analytic gradient = 0.0116923283 Magnitude of difference = 0.0062833137 Angle between gradients (degrees)= 31.7068 Pt 18 Step number 3 out of a maximum of 20 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 -1.321895 -1.141900 -0.189438 2 6 0 -0.019702 -0.774828 -0.858988 3 1 0 0.017380 -1.192490 -1.896807 4 6 0 -1.321853 1.141929 -0.189449 5 6 0 -0.019677 0.774807 -0.859008 6 1 0 0.017395 1.192439 -1.896840 7 8 0 -1.837370 2.211245 0.090634 8 8 0 -1.837447 -2.211197 0.090653 9 8 0 -2.015709 0.000029 0.223183 10 6 0 1.176521 1.286395 -0.032034 11 6 0 2.392330 0.672149 -0.665043 12 6 0 2.392300 -0.672272 -0.665005 13 6 0 1.176460 -1.286426 -0.031969 14 1 0 1.204879 2.403809 -0.039805 15 1 0 3.167034 1.317291 -1.089008 16 1 0 3.166974 -1.317473 -1.088934 17 1 0 1.204765 -2.403842 -0.039677 18 6 0 1.032829 0.761867 1.404642 19 1 0 1.875082 1.154507 2.027528 20 1 0 0.078918 1.151792 1.847343 21 6 0 1.032774 -0.761813 1.404677 22 1 0 0.078823 -1.151646 1.847376 23 1 0 1.874982 -1.154485 2.027603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509552 0.000000 3 H 2.170560 1.119324 0.000000 4 C 2.283829 2.412019 3.187182 0.000000 5 C 2.412024 1.549634 2.224557 1.509553 0.000000 6 H 3.187171 2.224556 2.384929 2.170558 1.119324 7 O 3.404076 3.622475 4.356079 1.219689 2.503834 8 O 1.219689 2.503832 2.903127 3.404078 3.622480 9 O 1.398440 2.399071 3.170159 1.398441 2.399075 10 C 3.487617 2.522586 3.311473 2.507493 1.541590 11 C 4.160822 2.819442 3.261059 3.773862 2.421970 12 C 3.773852 2.421962 2.725474 4.160818 2.819451 13 C 2.507481 1.541589 2.197707 3.487589 2.522581 14 H 4.356493 3.503482 4.218053 2.828270 2.196424 15 H 5.196858 3.819051 4.107537 4.581492 3.240728 16 H 4.581470 3.240717 3.253955 5.196855 3.819064 17 H 2.828239 2.196424 2.515192 4.356458 3.503480 18 C 3.422009 2.931428 3.968654 2.868815 2.496407 19 H 4.517641 3.955314 4.935570 3.890441 3.473669 20 H 3.372207 3.323525 4.417931 2.471999 2.734260 21 C 2.868821 2.496408 3.480849 3.421950 2.931403 22 H 2.471986 2.734246 3.744910 3.372096 3.323468 23 H 3.890430 3.473668 4.342018 4.517586 3.955303 6 7 8 9 10 6 H 0.000000 7 O 2.903131 0.000000 8 O 4.356065 4.422442 0.000000 9 O 3.170150 2.222352 2.222355 0.000000 10 C 2.197704 3.154986 4.618680 3.451116 0.000000 11 C 2.725499 4.564014 5.174531 4.546592 1.502061 12 C 3.261095 5.174531 4.563996 4.546582 2.390637 13 C 3.311487 4.618647 3.154976 3.451088 2.572820 14 H 2.515177 3.051127 5.529109 4.027345 1.117801 15 H 3.253984 5.218694 6.235916 5.506165 2.253950 16 H 4.107581 6.235920 5.218659 5.506148 3.443700 17 H 4.218073 5.529068 3.051090 4.027300 3.690353 18 C 3.480845 3.473522 4.336377 3.357057 1.536168 19 H 4.342016 4.318628 5.372366 4.441478 2.178801 20 H 3.744909 2.807245 4.250661 2.889969 2.180575 21 C 3.968641 4.336301 3.473549 3.357019 2.505984 22 H 4.417880 4.250526 2.807279 2.889882 3.268205 23 H 4.935578 5.372294 4.318627 4.441430 3.269227 11 12 13 14 15 11 C 0.000000 12 C 1.344422 0.000000 13 C 2.390636 1.502060 0.000000 14 H 2.190800 3.356057 3.690353 0.000000 15 H 1.093673 2.176776 3.443698 2.476167 0.000000 16 H 2.176776 1.093673 2.253949 4.335716 2.634763 17 H 3.356057 2.190801 1.117801 4.807651 4.335715 18 C 2.477879 2.861530 2.505990 2.193627 3.328905 19 H 2.783909 3.294597 3.269212 2.506750 3.377637 20 H 3.448770 3.871800 3.268229 2.529163 4.264505 21 C 2.861535 2.477884 1.536169 3.483865 3.885383 22 H 3.871794 3.448772 2.180575 4.179799 4.924941 23 H 3.294629 2.783933 2.178801 4.169493 4.182384 16 17 18 19 20 16 H 0.000000 17 H 2.476167 0.000000 18 C 3.885376 3.483868 0.000000 19 H 4.182344 4.169473 1.118723 0.000000 20 H 4.924945 4.179822 1.121594 1.805180 0.000000 21 C 3.328914 2.193627 1.523681 2.183966 2.183502 22 H 4.264515 2.529171 2.183501 2.928710 2.303439 23 H 3.377664 2.506737 2.183966 2.308992 2.928695 21 22 23 21 C 0.000000 22 H 1.121594 0.000000 23 H 1.118723 1.805180 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): 1.2887536 0.9293722 0.6907856 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.1369812851 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158410366581 A.U. after 10 cycles Convg = 0.8943D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045189 -0.000221068 0.002840455 2 6 -0.000425232 -0.000024583 0.001976201 3 1 -0.000252156 0.000238726 0.000623262 4 6 0.000045171 0.000221356 0.002840416 5 6 -0.000425331 0.000024287 0.001976105 6 1 -0.000252204 -0.000238732 0.000623145 7 8 -0.002215057 0.000226346 -0.001129277 8 8 -0.002215426 -0.000225781 -0.001129349 9 8 -0.003529128 0.000000291 -0.003983429 10 6 -0.000575046 0.000789204 -0.002386005 11 6 0.001858194 -0.000584522 0.001802834 12 6 0.001858712 0.000584881 0.001802944 13 6 -0.000574144 -0.000789603 -0.002385726 14 1 0.000007159 0.000327091 -0.000232304 15 1 0.000225459 -0.000270775 0.000933441 16 1 0.000225534 0.000270900 0.000933460 17 1 0.000007253 -0.000327133 -0.000232290 18 6 0.002267366 0.000175806 -0.002172742 19 1 0.000481530 -0.000098104 -0.000359760 20 1 0.000346279 0.000077834 0.000095423 21 6 0.002267938 -0.000176547 -0.002172513 22 1 0.000346338 -0.000077949 0.000095446 23 1 0.000481602 0.000098076 -0.000359736 ------------------------------------------------------------------- Cartesian Forces: Max 0.003983429 RMS 0.001300587 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000182846 Magnitude of corrector gradient = 0.0105728912 Magnitude of analytic gradient = 0.0108034840 Magnitude of difference = 0.0037307179 Angle between gradients (degrees)= 20.0644 Pt 18 Step number 4 out of a maximum of 20 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 -1.322016 -1.141839 -0.189778 2 6 0 -0.019211 -0.775113 -0.858916 3 1 0 0.019626 -1.193954 -1.894382 4 6 0 -1.321974 1.141868 -0.189789 5 6 0 -0.019186 0.775092 -0.858936 6 1 0 0.019641 1.193903 -1.894415 7 8 0 -1.837157 2.211210 0.090728 8 8 0 -1.837233 -2.211163 0.090746 9 8 0 -2.015348 0.000029 0.223473 10 6 0 1.175491 1.286073 -0.032434 11 6 0 2.392542 0.671577 -0.665083 12 6 0 2.392512 -0.671700 -0.665045 13 6 0 1.175430 -1.286104 -0.032368 14 1 0 1.205522 2.404161 -0.039623 15 1 0 3.165689 1.316329 -1.090160 16 1 0 3.165629 -1.316512 -1.090086 17 1 0 1.205408 -2.404194 -0.039495 18 6 0 1.032695 0.761901 1.404929 19 1 0 1.875231 1.154303 2.027792 20 1 0 0.078755 1.152008 1.847331 21 6 0 1.032639 -0.761847 1.404964 22 1 0 0.078660 -1.151862 1.847363 23 1 0 1.875131 -1.154281 2.027867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509813 0.000000 3 H 2.169884 1.117642 0.000000 4 C 2.283707 2.412414 3.187725 0.000000 5 C 2.412419 1.550205 2.225038 1.509814 0.000000 6 H 3.187714 2.225037 2.387857 2.169882 1.117643 7 O 3.403967 3.622827 4.356999 1.219670 2.503860 8 O 1.219670 2.503858 2.902305 3.403969 3.622832 9 O 1.398337 2.399370 3.170493 1.398338 2.399375 10 C 3.486696 2.521680 3.309593 2.506568 1.539954 11 C 4.160809 2.819048 3.259158 3.774216 2.421719 12 C 3.774206 2.421712 2.722978 4.160805 2.819058 13 C 2.506556 1.539954 2.193506 3.486668 2.521676 14 H 4.357191 3.504140 4.218164 2.829164 2.196599 15 H 5.195457 3.817223 4.104389 4.580417 3.238800 16 H 4.580396 3.238789 3.249499 5.195454 3.817235 17 H 2.829134 2.196599 2.512243 4.357155 3.504137 18 C 3.422276 2.931537 3.967004 2.869139 2.496339 19 H 4.517994 3.955330 4.933662 3.891007 3.473588 20 H 3.372492 3.323728 4.416724 2.472246 2.734144 21 C 2.869145 2.496341 3.478303 3.422216 2.931512 22 H 2.472233 2.734130 3.742447 3.372381 3.323670 23 H 3.890996 3.473588 4.339183 4.517939 3.955319 6 7 8 9 10 6 H 0.000000 7 O 2.902309 0.000000 8 O 4.356985 4.422372 0.000000 9 O 3.170483 2.222318 2.222320 0.000000 10 C 2.193504 3.153901 4.617611 3.449761 0.000000 11 C 2.723003 4.564216 5.174211 4.546427 1.503018 12 C 3.259194 5.174211 4.564199 4.546418 2.390442 13 C 3.309607 4.617579 3.153891 3.449733 2.572177 14 H 2.512228 3.051576 5.529608 4.027788 1.118515 15 H 3.249528 5.217640 6.234338 5.504673 2.254016 16 H 4.104433 6.234341 5.217605 5.504656 3.442779 17 H 4.218184 5.529567 3.051539 4.027742 3.690395 18 C 3.478300 3.473279 4.336204 3.356613 1.536606 19 H 4.339181 4.318691 5.372234 4.441229 2.179800 20 H 3.742447 2.806828 4.250590 2.889505 2.180440 21 C 3.966992 4.336128 3.473305 3.356575 2.506091 22 H 4.416673 4.250455 2.806861 2.889418 3.268057 23 H 4.933671 5.372161 4.318690 4.441181 3.269505 11 12 13 14 15 11 C 0.000000 12 C 1.343276 0.000000 13 C 2.390440 1.503017 0.000000 14 H 2.191361 3.355744 3.690395 0.000000 15 H 1.092773 2.175037 3.442777 2.475734 0.000000 16 H 2.175037 1.092773 2.254016 4.334616 2.632841 17 H 3.355743 2.191362 1.118515 4.808355 4.334616 18 C 2.478364 2.861661 2.506096 2.193996 3.329042 19 H 2.784279 3.294425 3.269490 2.506962 3.378337 20 H 3.449152 3.871875 3.268081 2.529444 4.264389 21 C 2.861666 2.478370 1.536606 3.484297 3.885147 22 H 3.871868 3.449154 2.180440 4.180411 4.924506 23 H 3.294457 2.784303 2.179800 4.169580 4.182290 16 17 18 19 20 16 H 0.000000 17 H 2.475735 0.000000 18 C 3.885140 3.484300 0.000000 19 H 4.182251 4.169561 1.118841 0.000000 20 H 4.924510 4.180434 1.121563 1.805518 0.000000 21 C 3.329051 2.193995 1.523748 2.183920 2.183672 22 H 4.264399 2.529453 2.183671 2.928928 2.303869 23 H 3.378363 2.506949 2.183919 2.308584 2.928912 21 22 23 21 C 0.000000 22 H 1.121563 0.000000 23 H 1.118841 1.805518 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): 1.2888160 0.9295122 0.6909004 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.1616985396 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158387620543 A.U. after 10 cycles Convg = 0.5088D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000220190 -0.000220330 0.002912424 2 6 -0.001116675 0.000603532 0.002478046 3 1 -0.000407389 0.000042997 -0.000500095 4 6 0.000220254 0.000220619 0.002912401 5 6 -0.001117255 -0.000603875 0.002477548 6 1 -0.000407422 -0.000043084 -0.000499977 7 8 -0.002267134 0.000253234 -0.001167945 8 8 -0.002267487 -0.000252646 -0.001168015 9 8 -0.003601435 0.000000298 -0.004074281 10 6 0.000795456 0.001261964 -0.001570604 11 6 0.000945728 0.000722671 0.002093013 12 6 0.000946221 -0.000722224 0.002093203 13 6 0.000796041 -0.001262319 -0.001570457 14 1 -0.000086080 -0.000103700 -0.000265477 15 1 0.000693067 0.000170947 0.000788211 16 1 0.000693141 -0.000170867 0.000788243 17 1 -0.000085979 0.000103683 -0.000265492 18 6 0.002267491 0.000176216 -0.002404432 19 1 0.000395185 -0.000086527 -0.000470249 20 1 0.000360342 0.000067919 0.000144149 21 6 0.002268081 -0.000176979 -0.002404177 22 1 0.000360391 -0.000068027 0.000144173 23 1 0.000395269 0.000086500 -0.000470210 ------------------------------------------------------------------- Cartesian Forces: Max 0.004074281 RMS 0.001333053 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000085749 Magnitude of corrector gradient = 0.0106277749 Magnitude of analytic gradient = 0.0110731735 Magnitude of difference = 0.0025253598 Angle between gradients (degrees)= 13.1577 Pt 18 Step number 5 out of a maximum of 20 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 -1.321965 -1.141867 -0.189816 2 6 0 -0.019367 -0.775014 -0.859154 3 1 0 0.017846 -1.192952 -1.896985 4 6 0 -1.321923 1.141896 -0.189827 5 6 0 -0.019342 0.774993 -0.859174 6 1 0 0.017861 1.192902 -1.897017 7 8 0 -1.837121 2.211210 0.090743 8 8 0 -1.837197 -2.211163 0.090762 9 8 0 -2.015298 0.000029 0.223559 10 6 0 1.176164 1.286160 -0.031968 11 6 0 2.392243 0.671985 -0.665236 12 6 0 2.392213 -0.672108 -0.665198 13 6 0 1.176103 -1.286191 -0.031903 14 1 0 1.205226 2.403784 -0.039292 15 1 0 3.165500 1.316895 -1.091003 16 1 0 3.165441 -1.317077 -1.090930 17 1 0 1.205112 -2.403817 -0.039164 18 6 0 1.032557 0.761867 1.404989 19 1 0 1.874116 1.154537 2.028702 20 1 0 0.078204 1.151685 1.846852 21 6 0 1.032501 -0.761813 1.405025 22 1 0 0.078108 -1.151539 1.846884 23 1 0 1.874016 -1.154515 2.028776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509753 0.000000 3 H 2.170744 1.119442 0.000000 4 C 2.283763 2.412301 3.187614 0.000000 5 C 2.412306 1.550008 2.225140 1.509754 0.000000 6 H 3.187604 2.225139 2.385854 2.170742 1.119442 7 O 3.404001 3.622715 4.356637 1.219664 2.503873 8 O 1.219664 2.503870 2.903287 3.404004 3.622720 9 O 1.398397 2.399312 3.170739 1.398399 2.399317 10 C 3.487245 2.522294 3.311493 2.507223 1.541037 11 C 4.160700 2.819091 3.260822 3.773839 2.421563 12 C 3.773829 2.421555 2.725105 4.160696 2.819101 13 C 2.507211 1.541036 2.197449 3.487216 2.522290 14 H 4.356718 3.503793 4.218698 2.828693 2.196527 15 H 5.195671 3.817489 4.105687 4.580361 3.238923 16 H 4.580340 3.238912 3.251536 5.195668 3.817501 17 H 2.828662 2.196527 2.515411 4.356683 3.503790 18 C 3.422189 2.931705 3.969130 2.869048 2.496618 19 H 4.517768 3.955775 4.936341 3.890590 3.474056 20 H 3.371776 3.323275 4.417837 2.471540 2.733860 21 C 2.869053 2.496619 3.481189 3.422130 2.931679 22 H 2.471527 2.733846 3.744583 3.371665 3.323217 23 H 3.890579 3.474055 4.342631 4.517713 3.955764 6 7 8 9 10 6 H 0.000000 7 O 2.903291 0.000000 8 O 4.356623 4.422373 0.000000 9 O 3.170730 2.222321 2.222324 0.000000 10 C 2.197447 3.154466 4.618081 3.450341 0.000000 11 C 2.725130 4.563796 5.174190 4.546197 1.502361 12 C 3.260857 5.174189 4.563779 4.546187 2.390517 13 C 3.311507 4.618048 3.154456 3.450313 2.572351 14 H 2.515396 3.051207 5.529104 4.027271 1.118026 15 H 3.251564 5.217522 6.234640 5.504805 2.253877 16 H 4.105732 6.234643 5.217487 5.504789 3.443177 17 H 4.218717 5.529062 3.051170 4.027225 3.690098 18 C 3.481185 3.473167 4.336080 3.356426 1.536344 19 H 4.342629 4.318045 5.371908 4.440605 2.179638 20 H 3.744583 2.806239 4.249866 2.888623 2.180267 21 C 3.969117 4.336004 3.473193 3.356389 2.505949 22 H 4.417786 4.249731 2.806273 2.888537 3.267750 23 H 4.936349 5.371835 4.318044 4.440557 3.269643 11 12 13 14 15 11 C 0.000000 12 C 1.344093 0.000000 13 C 2.390515 1.502360 0.000000 14 H 2.190878 3.355862 3.690098 0.000000 15 H 1.093212 2.176101 3.443175 2.475904 0.000000 16 H 2.176101 1.093212 2.253876 4.335112 2.633972 17 H 3.355862 2.190878 1.118026 4.807602 4.335111 18 C 2.478439 2.861927 2.505954 2.193549 3.329787 19 H 2.785429 3.295779 3.269628 2.506916 3.380324 20 H 3.448983 3.871855 3.267774 2.528927 4.264937 21 C 2.861932 2.478445 1.536345 3.483804 3.885983 22 H 3.871848 3.448985 2.180267 4.179519 4.925072 23 H 3.295811 2.785453 2.179638 4.169614 4.184355 16 17 18 19 20 16 H 0.000000 17 H 2.475905 0.000000 18 C 3.885976 3.483807 0.000000 19 H 4.184316 4.169595 1.118673 0.000000 20 H 4.925077 4.179543 1.121602 1.805098 0.000000 21 C 3.329795 2.193548 1.523680 2.183961 2.183431 22 H 4.264947 2.528936 2.183430 2.928598 2.303224 23 H 3.380351 2.506903 2.183961 2.309053 2.928583 21 22 23 21 C 0.000000 22 H 1.121602 0.000000 23 H 1.118673 1.805098 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): 1.2886315 0.9294775 0.6909167 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.1453402270 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158372812128 A.U. after 9 cycles Convg = 0.7905D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000253803 -0.000187046 0.002902367 2 6 -0.000806383 0.000193025 0.001837526 3 1 -0.000254035 0.000301483 0.000689507 4 6 0.000253797 0.000187335 0.002902338 5 6 -0.000806571 -0.000193356 0.001837474 6 1 -0.000254097 -0.000301467 0.000689302 7 8 -0.002270419 0.000272199 -0.001162508 8 8 -0.002270785 -0.000271625 -0.001162582 9 8 -0.003570043 0.000000297 -0.004088249 10 6 -0.000087532 0.001026101 -0.002136810 11 6 0.001471815 -0.000289262 0.001901321 12 6 0.001472313 0.000289668 0.001901462 13 6 -0.000086706 -0.001026493 -0.002136580 14 1 -0.000032888 0.000202883 -0.000257778 15 1 0.000483413 -0.000055763 0.000891373 16 1 0.000483513 0.000055851 0.000891389 17 1 -0.000032781 -0.000202935 -0.000257768 18 6 0.002169285 0.000145710 -0.002325326 19 1 0.000512421 -0.000072015 -0.000431135 20 1 0.000344736 0.000079813 0.000135420 21 6 0.002169854 -0.000146454 -0.002325091 22 1 0.000344787 -0.000079928 0.000135446 23 1 0.000512504 0.000071979 -0.000431097 ------------------------------------------------------------------- Cartesian Forces: Max 0.004088249 RMS 0.001295401 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000059692 Magnitude of corrector gradient = 0.0105990356 Magnitude of analytic gradient = 0.0107604126 Magnitude of difference = 0.0018163038 Angle between gradients (degrees)= 9.7177 Pt 18 Step number 6 out of a maximum of 20 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 -1.322015 -1.141828 -0.190069 2 6 0 -0.019367 -0.775037 -0.859353 3 1 0 0.020271 -1.194227 -1.894422 4 6 0 -1.321973 1.141856 -0.190080 5 6 0 -0.019342 0.775016 -0.859373 6 1 0 0.020285 1.194177 -1.894455 7 8 0 -1.836978 2.211191 0.090811 8 8 0 -1.837055 -2.211144 0.090829 9 8 0 -2.015070 0.000028 0.223785 10 6 0 1.175831 1.286047 -0.032012 11 6 0 2.392285 0.671677 -0.665354 12 6 0 2.392255 -0.671800 -0.665316 13 6 0 1.175770 -1.286078 -0.031947 14 1 0 1.205512 2.403970 -0.039140 15 1 0 3.165173 1.316649 -1.091513 16 1 0 3.165113 -1.316831 -1.091440 17 1 0 1.205398 -2.404003 -0.039011 18 6 0 1.032391 0.761869 1.405176 19 1 0 1.874270 1.154572 2.028767 20 1 0 0.078002 1.151754 1.847000 21 6 0 1.032335 -0.761815 1.405211 22 1 0 0.077907 -1.151608 1.847032 23 1 0 1.874170 -1.154550 2.028842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509758 0.000000 3 H 2.170091 1.117435 0.000000 4 C 2.283684 2.412299 3.188054 0.000000 5 C 2.412305 1.550053 2.225043 1.509759 0.000000 6 H 3.188043 2.225042 2.388404 2.170089 1.117435 7 O 3.403941 3.622717 4.357453 1.219675 2.503847 8 O 1.219675 2.503845 2.902585 3.403943 3.622722 9 O 1.398369 2.399322 3.171066 1.398370 2.399327 10 C 3.486946 2.522113 3.309932 2.506950 1.540816 11 C 4.160615 2.818986 3.258628 3.773945 2.421625 12 C 3.773935 2.421617 2.722121 4.160611 2.818995 13 C 2.506938 1.540816 2.193724 3.486917 2.522109 14 H 4.357046 3.504164 4.218281 2.829115 2.196939 15 H 5.195340 3.817111 4.103604 4.580132 3.238578 16 H 4.580110 3.238567 3.248052 5.195337 3.817123 17 H 2.829085 2.196939 2.512097 4.357011 3.504161 18 C 3.422294 2.931956 3.967121 2.869192 2.496897 19 H 4.518066 3.956070 4.934124 3.890940 3.474360 20 H 3.371975 3.323605 4.416469 2.471786 2.734202 21 C 2.869197 2.496898 3.478338 3.422234 2.931930 22 H 2.471772 2.734189 3.742141 3.371864 3.323547 23 H 3.890928 3.474360 4.339414 4.518011 3.956058 6 7 8 9 10 6 H 0.000000 7 O 2.902590 0.000000 8 O 4.357439 4.422335 0.000000 9 O 3.171057 2.222305 2.222307 0.000000 10 C 2.193723 3.154044 4.617674 3.449800 0.000000 11 C 2.722146 4.563831 5.173952 4.546037 1.502775 12 C 3.258664 5.173952 4.563814 4.546028 2.390382 13 C 3.309946 4.617641 3.154034 3.449772 2.572125 14 H 2.512083 3.051360 5.529320 4.027432 1.118340 15 H 3.248081 5.217241 6.234223 5.504399 2.254099 16 H 4.103649 6.234226 5.217206 5.504383 3.443051 17 H 4.218301 5.529279 3.051323 4.027387 3.690175 18 C 3.478335 3.472948 4.335900 3.356055 1.536505 19 H 4.339413 4.318041 5.371925 4.440483 2.179889 20 H 3.742141 2.806021 4.249784 2.888295 2.180355 21 C 3.967108 4.335824 3.472975 3.356017 2.505981 22 H 4.416419 4.249648 2.806055 2.888208 3.267783 23 H 4.934133 5.371852 4.318040 4.440435 3.269757 11 12 13 14 15 11 C 0.000000 12 C 1.343477 0.000000 13 C 2.390380 1.502774 0.000000 14 H 2.191213 3.355714 3.690175 0.000000 15 H 1.093140 2.175540 3.443050 2.475890 0.000000 16 H 2.175540 1.093141 2.254098 4.334943 2.633480 17 H 3.355714 2.191213 1.118340 4.807973 4.334943 18 C 2.478818 2.862092 2.505986 2.193744 3.330164 19 H 2.785645 3.295759 3.269743 2.506885 3.380658 20 H 3.449391 3.872060 3.267807 2.529199 4.265287 21 C 2.862097 2.478824 1.536506 3.484011 3.886211 22 H 3.872053 3.449394 2.180355 4.179865 4.925297 23 H 3.295791 2.785668 2.179889 4.169738 4.184510 16 17 18 19 20 16 H 0.000000 17 H 2.475890 0.000000 18 C 3.886204 3.484014 0.000000 19 H 4.184471 4.169719 1.118857 0.000000 20 H 4.925301 4.179889 1.121641 1.805443 0.000000 21 C 3.330173 2.193744 1.523684 2.184082 2.183501 22 H 4.265297 2.529208 2.183500 2.928893 2.303362 23 H 3.380684 2.506872 2.184081 2.309122 2.928877 21 22 23 21 C 0.000000 22 H 1.121641 0.000000 23 H 1.118857 1.805443 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): 1.2886376 0.9295439 0.6909776 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.1582310078 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158353194742 A.U. after 10 cycles Convg = 0.3460D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000234021 -0.000226420 0.002971358 2 6 -0.000772053 0.000486999 0.002824638 3 1 -0.000431796 0.000015989 -0.000592754 4 6 0.000234092 0.000226714 0.002971340 5 6 -0.000772573 -0.000487297 0.002824090 6 1 -0.000431817 -0.000016103 -0.000592540 7 8 -0.002271346 0.000254728 -0.001191018 8 8 -0.002271695 -0.000254136 -0.001191091 9 8 -0.003598950 0.000000299 -0.004129357 10 6 0.000336873 0.001116871 -0.001808603 11 6 0.001213937 0.000555559 0.002005536 12 6 0.001214439 -0.000555146 0.002005721 13 6 0.000337545 -0.001117237 -0.001808398 14 1 -0.000074323 -0.000004793 -0.000273941 15 1 0.000526393 0.000004988 0.000894779 16 1 0.000526468 -0.000004884 0.000894804 17 1 -0.000074222 0.000004777 -0.000273950 18 6 0.002245308 0.000194009 -0.002400402 19 1 0.000403898 -0.000108455 -0.000496171 20 1 0.000387937 0.000070521 0.000131108 21 6 0.002245894 -0.000194775 -0.002400145 22 1 0.000387991 -0.000070636 0.000131130 23 1 0.000403979 0.000108429 -0.000496133 ------------------------------------------------------------------- Cartesian Forces: Max 0.004129357 RMS 0.001350903 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000052594 Magnitude of corrector gradient = 0.0107253919 Magnitude of analytic gradient = 0.0112214406 Magnitude of difference = 0.0017465884 Angle between gradients (degrees)= 8.7547 Pt 18 Step number 7 out of a maximum of 20 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 -1.321989 -1.141841 -0.190178 2 6 0 -0.019168 -0.775102 -0.859371 3 1 0 0.018194 -1.193171 -1.897312 4 6 0 -1.321947 1.141870 -0.190189 5 6 0 -0.019143 0.775081 -0.859391 6 1 0 0.018209 1.193120 -1.897344 7 8 0 -1.836892 2.211183 0.090852 8 8 0 -1.836969 -2.211136 0.090870 9 8 0 -2.014930 0.000028 0.223947 10 6 0 1.176009 1.285992 -0.031795 11 6 0 2.392114 0.671923 -0.665450 12 6 0 2.392084 -0.672046 -0.665412 13 6 0 1.175948 -1.286023 -0.031730 14 1 0 1.205411 2.403720 -0.038880 15 1 0 3.164371 1.316663 -1.092539 16 1 0 3.164312 -1.316846 -1.092466 17 1 0 1.205296 -2.403753 -0.038751 18 6 0 1.032270 0.761852 1.405294 19 1 0 1.873535 1.154616 2.029385 20 1 0 0.077659 1.151632 1.846669 21 6 0 1.032214 -0.761798 1.405329 22 1 0 0.077564 -1.151485 1.846701 23 1 0 1.873435 -1.154594 2.029459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509854 0.000000 3 H 2.170952 1.119597 0.000000 4 C 2.283711 2.412430 3.187893 0.000000 5 C 2.412435 1.550183 2.225464 1.509855 0.000000 6 H 3.187882 2.225463 2.386291 2.170950 1.119597 7 O 3.403949 3.622836 4.357036 1.219665 2.503909 8 O 1.219665 2.503907 2.903575 3.403952 3.622841 9 O 1.398403 2.399473 3.171286 1.398405 2.399477 10 C 3.487041 2.522189 3.311637 2.507119 1.540888 11 C 4.160551 2.818823 3.260606 3.773721 2.421242 12 C 3.773710 2.421234 2.724793 4.160547 2.818833 13 C 2.507107 1.540887 2.197592 3.487012 2.522185 14 H 4.356792 3.503956 4.219108 2.828903 2.196642 15 H 5.194798 3.816382 4.104309 4.579502 3.237658 16 H 4.579480 3.237647 3.249789 5.194795 3.816394 17 H 2.828873 2.196641 2.515744 4.356757 3.503953 18 C 3.422297 2.931972 3.969593 2.869201 2.496887 19 H 4.517914 3.956140 4.936936 3.890729 3.474378 20 H 3.371613 3.323301 4.418034 2.471393 2.733848 21 C 2.869207 2.496888 3.481631 3.422237 2.931946 22 H 2.471379 2.733834 3.744716 3.371502 3.323243 23 H 3.890718 3.474378 4.343148 4.517859 3.956129 6 7 8 9 10 6 H 0.000000 7 O 2.903580 0.000000 8 O 4.357022 4.422318 0.000000 9 O 3.171277 2.222299 2.222302 0.000000 10 C 2.197589 3.154139 4.617682 3.449811 0.000000 11 C 2.724818 4.563530 5.173895 4.545822 1.502501 12 C 3.260642 5.173894 4.563512 4.545812 2.390444 13 C 3.311650 4.617649 3.154129 3.449783 2.572015 14 H 2.515728 3.051148 5.528996 4.027083 1.118137 15 H 3.249817 5.216629 6.233717 5.503801 2.253820 16 H 4.104353 6.233720 5.216593 5.503784 3.442838 17 H 4.219128 5.528954 3.051111 4.027037 3.689868 18 C 3.481627 3.472810 4.335769 3.355798 1.536427 19 H 4.343146 4.317582 5.371588 4.439914 2.179969 20 H 3.744715 2.805539 4.249333 2.887619 2.180150 21 C 3.969580 4.335693 3.472836 3.355761 2.505883 22 H 4.417983 4.249198 2.805572 2.887532 3.267511 23 H 4.936943 5.371515 4.317581 4.439866 3.269806 11 12 13 14 15 11 C 0.000000 12 C 1.343970 0.000000 13 C 2.390442 1.502500 0.000000 14 H 2.190884 3.355753 3.689868 0.000000 15 H 1.092921 2.175737 3.442836 2.475766 0.000000 16 H 2.175738 1.092921 2.253819 4.334737 2.633509 17 H 3.355752 2.190885 1.118137 4.807473 4.334737 18 C 2.478960 2.862339 2.505888 2.193478 3.330592 19 H 2.786404 3.296592 3.269792 2.506864 3.382148 20 H 3.449284 3.872069 3.267535 2.528802 4.265439 21 C 2.862344 2.478966 1.536428 3.483711 3.886572 22 H 3.872062 3.449287 2.180150 4.179346 4.925370 23 H 3.296624 2.786428 2.179968 4.169638 4.185750 16 17 18 19 20 16 H 0.000000 17 H 2.475767 0.000000 18 C 3.886565 3.483714 0.000000 19 H 4.185711 4.169619 1.118695 0.000000 20 H 4.925375 4.179370 1.121616 1.805150 0.000000 21 C 3.330600 2.193477 1.523651 2.184012 2.183385 22 H 4.265449 2.528811 2.183384 2.928650 2.303117 23 H 3.382174 2.506851 2.184012 2.309210 2.928635 21 22 23 21 C 0.000000 22 H 1.121616 0.000000 23 H 1.118695 1.805149 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): 1.2885034 0.9295612 0.6910292 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.1495229342 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158336516146 A.U. after 9 cycles Convg = 0.3294D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000363305 -0.000184631 0.002996297 2 6 -0.000983185 0.000274319 0.001756541 3 1 -0.000248189 0.000347940 0.000792068 4 6 0.000363304 0.000184925 0.002996275 5 6 -0.000983412 -0.000274690 0.001756560 6 1 -0.000248267 -0.000347893 0.000791760 7 8 -0.002292986 0.000276166 -0.001203819 8 8 -0.002293347 -0.000275587 -0.001203895 9 8 -0.003568963 0.000000302 -0.004200067 10 6 0.000089100 0.001155814 -0.002077463 11 6 0.001252812 -0.000221681 0.001982534 12 6 0.001253326 0.000222103 0.001982680 13 6 0.000089893 -0.001156213 -0.002077265 14 1 -0.000054236 0.000142539 -0.000269409 15 1 0.000644505 0.000078404 0.000864231 16 1 0.000644599 -0.000078326 0.000864253 17 1 -0.000054128 -0.000142586 -0.000269403 18 6 0.002158083 0.000148555 -0.002420147 19 1 0.000500366 -0.000074541 -0.000471334 20 1 0.000354132 0.000080920 0.000150385 21 6 0.002158655 -0.000149308 -0.002419901 22 1 0.000354183 -0.000081034 0.000150412 23 1 0.000500451 0.000074504 -0.000471294 ------------------------------------------------------------------- Cartesian Forces: Max 0.004200067 RMS 0.001315445 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000057363 Magnitude of corrector gradient = 0.0108514770 Magnitude of analytic gradient = 0.0109269064 Magnitude of difference = 0.0016925317 Angle between gradients (degrees)= 8.9058 Pt 18 Step number 8 out of a maximum of 20 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 -1.322026 -1.141809 -0.190374 2 6 0 -0.019417 -0.775010 -0.859710 3 1 0 0.020799 -1.194468 -1.894464 4 6 0 -1.321984 1.141838 -0.190386 5 6 0 -0.019392 0.774989 -0.859730 6 1 0 0.020813 1.194417 -1.894497 7 8 0 -1.836787 2.211172 0.090904 8 8 0 -1.836864 -2.211125 0.090923 9 8 0 -2.014772 0.000028 0.224127 10 6 0 1.175974 1.285981 -0.031705 11 6 0 2.392089 0.671712 -0.665587 12 6 0 2.392059 -0.671835 -0.665549 13 6 0 1.175913 -1.286013 -0.031640 14 1 0 1.205532 2.403833 -0.038752 15 1 0 3.164704 1.316835 -1.092616 16 1 0 3.164644 -1.317017 -1.092542 17 1 0 1.205417 -2.403866 -0.038624 18 6 0 1.032127 0.761846 1.405427 19 1 0 1.873522 1.154725 2.029495 20 1 0 0.077438 1.151607 1.846778 21 6 0 1.032071 -0.761792 1.405463 22 1 0 0.077343 -1.151461 1.846810 23 1 0 1.873421 -1.154703 2.029570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509749 0.000000 3 H 2.170224 1.117263 0.000000 4 C 2.283648 2.412257 3.188303 0.000000 5 C 2.412262 1.549998 2.225095 1.509750 0.000000 6 H 3.188292 2.225094 2.388885 2.170223 1.117264 7 O 3.403907 3.622677 4.357832 1.219681 2.503848 8 O 1.219681 2.503846 2.902803 3.403910 3.622682 9 O 1.398393 2.399339 3.171561 1.398394 2.399344 10 C 3.487026 2.522348 3.310125 2.507141 1.541311 11 C 4.160450 2.818874 3.258187 3.773748 2.421487 12 C 3.773738 2.421479 2.721443 4.160446 2.818883 13 C 2.507129 1.541311 2.193805 3.486998 2.522343 14 H 4.356962 3.504213 4.218415 2.829127 2.197175 15 H 5.195163 3.816895 4.102894 4.579848 3.238256 16 H 4.579827 3.238245 3.246822 5.195160 3.816907 17 H 2.829096 2.197174 2.511992 4.356927 3.504211 18 C 3.422357 2.932323 3.967270 2.869295 2.497359 19 H 4.518121 3.956589 4.934444 3.890925 3.474902 20 H 3.371684 3.323599 4.416352 2.471541 2.734302 21 C 2.869300 2.497361 3.478418 3.422297 2.932298 22 H 2.471528 2.734288 3.741948 3.371573 3.323541 23 H 3.890913 3.474902 4.339565 4.518066 3.956578 6 7 8 9 10 6 H 0.000000 7 O 2.902808 0.000000 8 O 4.357818 4.422298 0.000000 9 O 3.171552 2.222293 2.222295 0.000000 10 C 2.193804 3.154005 4.617574 3.449636 0.000000 11 C 2.721468 4.563509 5.173693 4.545677 1.502687 12 C 3.258223 5.173693 4.563492 4.545667 2.390328 13 C 3.310140 4.617541 3.153995 3.449608 2.571994 14 H 2.511978 3.051169 5.529089 4.027125 1.118264 15 H 3.246852 5.216845 6.234015 5.504068 2.254224 16 H 4.102939 6.234018 5.216809 5.504051 3.443223 17 H 4.218435 5.529048 3.051132 4.027079 3.689971 18 C 3.478415 3.472634 4.335619 3.355508 1.536476 19 H 4.339564 4.317477 5.371589 4.439764 2.179988 20 H 3.741949 2.805357 4.249183 2.887296 2.180261 21 C 3.967257 4.335543 3.472660 3.355470 2.505900 22 H 4.416302 4.249047 2.805391 2.887209 3.267558 23 H 4.934452 5.371516 4.317476 4.439716 3.269897 11 12 13 14 15 11 C 0.000000 12 C 1.343547 0.000000 13 C 2.390326 1.502686 0.000000 14 H 2.191138 3.355660 3.689971 0.000000 15 H 1.093376 2.175815 3.443221 2.475995 0.000000 16 H 2.175816 1.093376 2.254224 4.335126 2.633852 17 H 3.355660 2.191138 1.118265 4.807699 4.335126 18 C 2.479258 2.862482 2.505905 2.193592 3.331083 19 H 2.786697 3.296735 3.269883 2.506817 3.382456 20 H 3.449621 3.872235 3.267582 2.529009 4.265975 21 C 2.862487 2.479264 1.536477 3.483824 3.887056 22 H 3.872228 3.449624 2.180261 4.179506 4.925902 23 H 3.296768 2.786721 2.179987 4.169797 4.186162 16 17 18 19 20 16 H 0.000000 17 H 2.475995 0.000000 18 C 3.887049 3.483827 0.000000 19 H 4.186122 4.169778 1.118820 0.000000 20 H 4.925906 4.179530 1.121666 1.805356 0.000000 21 C 3.331091 2.193591 1.523638 2.184145 2.183387 22 H 4.265985 2.529018 2.183386 2.928843 2.303068 23 H 3.382482 2.506804 2.184145 2.309427 2.928828 21 22 23 21 C 0.000000 22 H 1.121666 0.000000 23 H 1.118820 1.805356 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): 1.2884889 0.9295884 0.6910591 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.1573665317 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158320033531 A.U. after 10 cycles Convg = 0.2887D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000268866 -0.000235497 0.003047281 2 6 -0.000607125 0.000446814 0.003063684 3 1 -0.000445826 -0.000004515 -0.000674229 4 6 0.000268947 0.000235796 0.003047270 5 6 -0.000607628 -0.000447074 0.003063062 6 1 -0.000445835 0.000004372 -0.000673912 7 8 -0.002278971 0.000251336 -0.001220768 8 8 -0.002279316 -0.000250741 -0.001220842 9 8 -0.003596800 0.000000303 -0.004202197 10 6 0.000117757 0.001056979 -0.001948593 11 6 0.001353698 0.000528948 0.001971678 12 6 0.001354188 -0.000528538 0.001971862 13 6 0.000118478 -0.001057348 -0.001948347 14 1 -0.000072666 0.000037551 -0.000280282 15 1 0.000419593 -0.000096778 0.000970112 16 1 0.000419685 0.000096884 0.000970127 17 1 -0.000072561 -0.000037575 -0.000280286 18 6 0.002218816 0.000194863 -0.002457400 19 1 0.000431287 -0.000109744 -0.000502714 20 1 0.000392294 0.000075533 0.000132144 21 6 0.002219404 -0.000195636 -0.002457141 22 1 0.000392348 -0.000075649 0.000132166 23 1 0.000431366 0.000109715 -0.000502675 ------------------------------------------------------------------- Cartesian Forces: Max 0.004202197 RMS 0.001381394 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000065584 Magnitude of corrector gradient = 0.0109136007 Magnitude of analytic gradient = 0.0114747168 Magnitude of difference = 0.0019922846 Angle between gradients (degrees)= 9.7995 Pt 18 Step number 9 out of a maximum of 20 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 -1.322022 -1.141819 -0.190502 2 6 0 -0.019072 -0.775144 -0.859620 3 1 0 0.018597 -1.193401 -1.897511 4 6 0 -1.321980 1.141847 -0.190514 5 6 0 -0.019047 0.775123 -0.859640 6 1 0 0.018613 1.193351 -1.897543 7 8 0 -1.836699 2.211164 0.090951 8 8 0 -1.836775 -2.211117 0.090969 9 8 0 -2.014630 0.000028 0.224297 10 6 0 1.175974 1.285874 -0.031589 11 6 0 2.391997 0.671898 -0.665644 12 6 0 2.391967 -0.672021 -0.665606 13 6 0 1.175913 -1.285906 -0.031524 14 1 0 1.205520 2.403640 -0.038531 15 1 0 3.163541 1.316537 -1.093789 16 1 0 3.163481 -1.316720 -1.093716 17 1 0 1.205405 -2.403673 -0.038403 18 6 0 1.032023 0.761836 1.405558 19 1 0 1.873032 1.154712 2.029961 20 1 0 0.077187 1.151565 1.846531 21 6 0 1.031967 -0.761782 1.405594 22 1 0 0.077091 -1.151418 1.846563 23 1 0 1.872931 -1.154691 2.030036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509916 0.000000 3 H 2.171128 1.119631 0.000000 4 C 2.283666 2.412494 3.188161 0.000000 5 C 2.412500 1.550268 2.225687 1.509917 0.000000 6 H 3.188150 2.225686 2.386752 2.171126 1.119631 7 O 3.403909 3.622898 4.357426 1.219670 2.503935 8 O 1.219670 2.503933 2.903826 3.403911 3.622903 9 O 1.398420 2.399588 3.171806 1.398422 2.399593 10 C 3.486966 2.522215 3.311796 2.507144 1.540977 11 C 4.160440 2.818654 3.260347 3.773622 2.421037 12 C 3.773611 2.421029 2.724391 4.160436 2.818663 13 C 2.507132 1.540976 2.197690 3.486937 2.522210 14 H 4.356815 3.504066 4.219395 2.829041 2.196782 15 H 5.194200 3.815624 4.103222 4.578899 3.236791 16 H 4.578877 3.236780 3.248321 5.194197 3.815637 17 H 2.829010 2.196781 2.515860 4.356779 3.504064 18 C 3.422402 2.932259 3.969918 2.869353 2.497208 19 H 4.518062 3.956524 4.937368 3.890857 3.474744 20 H 3.371483 3.323361 4.418161 2.471298 2.733923 21 C 2.869358 2.497209 3.481912 3.422342 2.932233 22 H 2.471284 2.733909 3.744766 3.371372 3.323303 23 H 3.890846 3.474744 4.343464 4.518006 3.956513 6 7 8 9 10 6 H 0.000000 7 O 2.903830 0.000000 8 O 4.357412 4.422280 0.000000 9 O 3.171797 2.222287 2.222290 0.000000 10 C 2.197687 3.153945 4.617426 3.449468 0.000000 11 C 2.724415 4.563292 5.173659 4.545521 1.502566 12 C 3.260382 5.173658 4.563275 4.545511 2.390391 13 C 3.311809 4.617393 3.153935 3.449439 2.571780 14 H 2.515844 3.051050 5.528861 4.026884 1.118178 15 H 3.248349 5.215972 6.233069 5.503090 2.253804 16 H 4.103266 6.233072 5.215936 5.503073 3.442644 17 H 4.219414 5.528820 3.051012 4.026837 3.689671 18 C 3.481908 3.472508 4.335504 3.355268 1.536467 19 H 4.343461 4.317169 5.371328 4.439328 2.180157 20 H 3.744765 2.804955 4.248867 2.886759 2.180071 21 C 3.969904 4.335428 3.472534 3.355231 2.505819 22 H 4.418109 4.248732 2.804988 2.886672 3.267322 23 H 4.937375 5.371255 4.317168 4.439279 3.269924 11 12 13 14 15 11 C 0.000000 12 C 1.343919 0.000000 13 C 2.390390 1.502565 0.000000 14 H 2.190874 3.355678 3.689671 0.000000 15 H 1.092771 2.175553 3.442642 2.475724 0.000000 16 H 2.175554 1.092771 2.253803 4.334525 2.633257 17 H 3.355677 2.190874 1.118178 4.807313 4.334524 18 C 2.479414 2.862711 2.505824 2.193403 3.331336 19 H 2.787243 3.297322 3.269910 2.506802 3.383699 20 H 3.449558 3.872274 3.267346 2.528693 4.265945 21 C 2.862716 2.479420 1.536468 3.483606 3.887149 22 H 3.872267 3.449560 2.180071 4.179159 4.925713 23 H 3.297354 2.787266 2.180157 4.169667 4.186995 16 17 18 19 20 16 H 0.000000 17 H 2.475725 0.000000 18 C 3.887142 3.483609 0.000000 19 H 4.186955 4.169648 1.118716 0.000000 20 H 4.925718 4.179183 1.121632 1.805191 0.000000 21 C 3.331344 2.193403 1.523618 2.184073 2.183329 22 H 4.265955 2.528702 2.183328 2.928699 2.302983 23 H 3.383725 2.506789 2.184072 2.309403 2.928683 21 22 23 21 C 0.000000 22 H 1.121633 0.000000 23 H 1.118716 1.805191 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): 1.2883779 0.9296142 0.6911158 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.1506657684 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158304259728 A.U. after 9 cycles Convg = 0.9111D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000441280 -0.000187832 0.003082869 2 6 -0.001027149 0.000308708 0.001791487 3 1 -0.000251744 0.000370836 0.000824933 4 6 0.000441277 0.000188129 0.003082856 5 6 -0.001027380 -0.000309109 0.001791581 6 1 -0.000251833 -0.000370764 0.000824536 7 8 -0.002306849 0.000272053 -0.001240647 8 8 -0.002307209 -0.000271470 -0.001240724 9 8 -0.003558881 0.000000308 -0.004298177 10 6 0.000113707 0.001205693 -0.002094679 11 6 0.001133760 -0.000205921 0.002035170 12 6 0.001134304 0.000206340 0.002035314 13 6 0.000114498 -0.001206110 -0.002094497 14 1 -0.000065231 0.000119726 -0.000276363 15 1 0.000730619 0.000149163 0.000859019 16 1 0.000730693 -0.000149075 0.000859049 17 1 -0.000065122 -0.000119766 -0.000276359 18 6 0.002156036 0.000156174 -0.002492823 19 1 0.000490388 -0.000081105 -0.000497791 20 1 0.000363850 0.000082840 0.000157769 21 6 0.002156613 -0.000156935 -0.002492567 22 1 0.000363900 -0.000082953 0.000157796 23 1 0.000490472 0.000081069 -0.000497750 ------------------------------------------------------------------- Cartesian Forces: Max 0.004298177 RMS 0.001337769 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000066959 Magnitude of corrector gradient = 0.0111096029 Magnitude of analytic gradient = 0.0111123400 Magnitude of difference = 0.0018914293 Angle between gradients (degrees)= 9.7653 Pt 18 Step number 10 out of a maximum of 20 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 -1.322044 -1.141792 -0.190659 2 6 0 -0.019393 -0.775017 -0.859989 3 1 0 0.021103 -1.194619 -1.894688 4 6 0 -1.322002 1.141820 -0.190671 5 6 0 -0.019368 0.774996 -0.860009 6 1 0 0.021118 1.194569 -1.894722 7 8 0 -1.836616 2.211156 0.090992 8 8 0 -1.836692 -2.211109 0.091010 9 8 0 -2.014505 0.000028 0.224440 10 6 0 1.176037 1.285900 -0.031464 11 6 0 2.391935 0.671727 -0.665788 12 6 0 2.391905 -0.671850 -0.665750 13 6 0 1.175976 -1.285931 -0.031398 14 1 0 1.205601 2.403729 -0.038399 15 1 0 3.164141 1.316909 -1.093684 16 1 0 3.164081 -1.317091 -1.093611 17 1 0 1.205486 -2.403762 -0.038270 18 6 0 1.031903 0.761828 1.405664 19 1 0 1.872902 1.154833 2.030121 20 1 0 0.076968 1.151502 1.846591 21 6 0 1.031847 -0.761774 1.405699 22 1 0 0.076873 -1.151355 1.846623 23 1 0 1.872802 -1.154812 2.030196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509777 0.000000 3 H 2.170380 1.117278 0.000000 4 C 2.283612 2.412269 3.188504 0.000000 5 C 2.412275 1.550013 2.225216 1.509778 0.000000 6 H 3.188494 2.225215 2.389188 2.170379 1.117279 7 O 3.403875 3.622691 4.358136 1.219688 2.503866 8 O 1.219688 2.503864 2.903042 3.403878 3.622696 9 O 1.398414 2.399406 3.172001 1.398415 2.399411 10 C 3.487039 2.522476 3.310356 2.507251 1.541591 11 C 4.160317 2.818738 3.257958 3.773600 2.421316 12 C 3.773589 2.421308 2.721080 4.160314 2.818748 13 C 2.507239 1.541591 2.194064 3.487010 2.522472 14 H 4.356936 3.504290 4.218644 2.829201 2.197354 15 H 5.194855 3.816498 4.102202 4.579473 3.237747 16 H 4.579451 3.237736 3.245771 5.194852 3.816510 17 H 2.829170 2.197353 2.512186 4.356900 3.504287 18 C 3.422439 2.932627 3.967584 2.869416 2.497722 19 H 4.518190 3.956999 4.934898 3.890951 3.475315 20 H 3.371472 3.323603 4.416398 2.471365 2.734359 21 C 2.869422 2.497724 3.478723 3.422379 2.932601 22 H 2.471352 2.734345 3.741977 3.371360 3.323544 23 H 3.890939 3.475315 4.339941 4.518134 3.956987 6 7 8 9 10 6 H 0.000000 7 O 2.903047 0.000000 8 O 4.358122 4.422264 0.000000 9 O 3.171992 2.222282 2.222284 0.000000 10 C 2.194063 3.153914 4.617425 3.449422 0.000000 11 C 2.721106 4.563244 5.173468 4.545371 1.502659 12 C 3.257994 5.173468 4.563227 4.545361 2.390280 13 C 3.310370 4.617392 3.153904 3.449393 2.571831 14 H 2.512172 3.051050 5.528926 4.026902 1.118242 15 H 3.245801 5.216388 6.233678 5.503635 2.254292 16 H 4.102247 6.233681 5.216352 5.503618 3.443260 17 H 4.218664 5.528884 3.051013 4.026856 3.689786 18 C 3.478721 3.472364 4.335379 3.355030 1.536477 19 H 4.339940 4.317009 5.371295 4.439143 2.180122 20 H 3.741977 2.804781 4.248684 2.886438 2.180161 21 C 3.967572 4.335302 3.472391 3.354993 2.505832 22 H 4.416348 4.248548 2.804814 2.886351 3.267351 23 H 4.934906 5.371222 4.317007 4.439094 3.270014 11 12 13 14 15 11 C 0.000000 12 C 1.343577 0.000000 13 C 2.390279 1.502658 0.000000 14 H 2.191082 3.355604 3.689786 0.000000 15 H 1.093461 2.175922 3.443258 2.476022 0.000000 16 H 2.175923 1.093461 2.254291 4.335161 2.634000 17 H 3.355603 2.191082 1.118242 4.807492 4.335161 18 C 2.479660 2.862829 2.505838 2.193474 3.331860 19 H 2.787599 3.297553 3.270000 2.506752 3.384040 20 H 3.449826 3.872390 3.267376 2.528847 4.266522 21 C 2.862834 2.479666 1.536478 3.483679 3.887739 22 H 3.872383 3.449829 2.180161 4.179230 4.926354 23 H 3.297585 2.787623 2.180121 4.169826 4.187551 16 17 18 19 20 16 H 0.000000 17 H 2.476023 0.000000 18 C 3.887732 3.483682 0.000000 19 H 4.187512 4.169807 1.118785 0.000000 20 H 4.926358 4.179254 1.121679 1.805291 0.000000 21 C 3.331869 2.193473 1.523602 2.184184 2.183301 22 H 4.266532 2.528856 2.183300 2.928805 2.302858 23 H 3.384066 2.506739 2.184184 2.309645 2.928790 21 22 23 21 C 0.000000 22 H 1.121679 0.000000 23 H 1.118785 1.805290 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): 1.2883583 0.9296298 0.6911350 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.1566877756 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158290238481 A.U. after 10 cycles Convg = 0.2760D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000319978 -0.000241706 0.003122366 2 6 -0.000557452 0.000433324 0.003155657 3 1 -0.000443480 0.000005883 -0.000645323 4 6 0.000320072 0.000242009 0.003122360 5 6 -0.000557967 -0.000433562 0.003154973 6 1 -0.000443483 -0.000006044 -0.000644934 7 8 -0.002286960 0.000245235 -0.001251809 8 8 -0.002287298 -0.000244633 -0.001251884 9 8 -0.003586820 0.000000305 -0.004282136 10 6 0.000013986 0.001053040 -0.002036402 11 6 0.001396466 0.000508294 0.001966839 12 6 0.001396938 -0.000507870 0.001967025 13 6 0.000014726 -0.001053409 -0.002036133 14 1 -0.000077357 0.000051290 -0.000287321 15 1 0.000387361 -0.000132610 0.001012902 16 1 0.000387478 0.000132702 0.001012906 17 1 -0.000077250 -0.000051322 -0.000287324 18 6 0.002192671 0.000191825 -0.002523328 19 1 0.000454894 -0.000106994 -0.000511033 20 1 0.000392604 0.000080027 0.000138319 21 6 0.002193261 -0.000192604 -0.002523067 22 1 0.000392658 -0.000080144 0.000138341 23 1 0.000454974 0.000106963 -0.000510992 ------------------------------------------------------------------- Cartesian Forces: Max 0.004282136 RMS 0.001403177 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000066782 Magnitude of corrector gradient = 0.0111019408 Magnitude of analytic gradient = 0.0116556609 Magnitude of difference = 0.0020242656 Angle between gradients (degrees)= 9.8190 Pt 18 Step number 11 out of a maximum of 20 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 -1.322055 -1.141799 -0.190783 2 6 0 -0.019051 -0.775157 -0.859882 3 1 0 0.019137 -1.193698 -1.897465 4 6 0 -1.322013 1.141827 -0.190794 5 6 0 -0.019026 0.775137 -0.859902 6 1 0 0.019152 1.193648 -1.897497 7 8 0 -1.836537 2.211149 0.091036 8 8 0 -1.836614 -2.211102 0.091054 9 8 0 -2.014383 0.000028 0.224597 10 6 0 1.175998 1.285793 -0.031382 11 6 0 2.391887 0.671880 -0.665821 12 6 0 2.391857 -0.672003 -0.665783 13 6 0 1.175937 -1.285824 -0.031317 14 1 0 1.205599 2.403565 -0.038221 15 1 0 3.162938 1.316502 -1.094836 16 1 0 3.162878 -1.316685 -1.094763 17 1 0 1.205484 -2.403598 -0.038092 18 6 0 1.031813 0.761820 1.405785 19 1 0 1.872544 1.154816 2.030504 20 1 0 0.076756 1.151481 1.846394 21 6 0 1.031757 -0.761766 1.405820 22 1 0 0.076661 -1.151334 1.846426 23 1 0 1.872443 -1.154794 2.030579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509947 0.000000 3 H 2.171233 1.119470 0.000000 4 C 2.283626 2.412513 3.188430 0.000000 5 C 2.412519 1.550294 2.225826 1.509948 0.000000 6 H 3.188420 2.225825 2.387346 2.171231 1.119469 7 O 3.403876 3.622917 4.357825 1.219677 2.503949 8 O 1.219677 2.503947 2.903985 3.403878 3.622922 9 O 1.398438 2.399658 3.172276 1.398439 2.399663 10 C 3.486958 2.522314 3.311868 2.507229 1.541200 11 C 4.160344 2.818546 3.259950 3.773534 2.420916 12 C 3.773524 2.420908 2.723786 4.160340 2.818556 13 C 2.507217 1.541200 2.197540 3.486929 2.522310 14 H 4.356824 3.504165 4.219571 2.829149 2.196963 15 H 5.193816 3.815141 4.102293 4.578492 3.236227 16 H 4.578471 3.236216 3.246932 5.193813 3.815153 17 H 2.829118 2.196963 2.515660 4.356788 3.504162 18 C 3.422498 2.932552 3.970015 2.869489 2.497554 19 H 4.518188 3.956926 4.937568 3.890955 3.475146 20 H 3.371334 3.323408 4.418106 2.471191 2.734017 21 C 2.869495 2.497555 3.481904 3.422438 2.932526 22 H 2.471177 2.734003 3.744572 3.371223 3.323350 23 H 3.890943 3.475146 4.343476 4.518132 3.956914 6 7 8 9 10 6 H 0.000000 7 O 2.903989 0.000000 8 O 4.357812 4.422251 0.000000 9 O 3.172267 2.222279 2.222281 0.000000 10 C 2.197537 3.153829 4.617260 3.449238 0.000000 11 C 2.723810 4.563086 5.173458 4.545267 1.502594 12 C 3.259985 5.173457 4.563069 4.545257 2.390344 13 C 3.311881 4.617227 3.153819 3.449210 2.571616 14 H 2.515644 3.050954 5.528736 4.026704 1.118185 15 H 3.246959 5.215500 6.232644 5.502605 2.253844 16 H 4.102337 6.232647 5.215464 5.502588 3.442581 17 H 4.219591 5.528694 3.050917 4.026658 3.689515 18 C 3.481900 3.472255 4.335281 3.354824 1.536484 19 H 4.343473 4.316788 5.371101 4.438810 2.180299 20 H 3.744571 2.804438 4.248431 2.885989 2.180003 21 C 3.970002 4.335204 3.472281 3.354786 2.505763 22 H 4.418054 4.248295 2.804471 2.885901 3.267153 23 H 4.937575 5.371028 4.316787 4.438762 3.270043 11 12 13 14 15 11 C 0.000000 12 C 1.343883 0.000000 13 C 2.390342 1.502593 0.000000 14 H 2.190867 3.355617 3.689514 0.000000 15 H 1.092754 2.175501 3.442579 2.475746 0.000000 16 H 2.175502 1.092754 2.253843 4.334453 2.633187 17 H 3.355616 2.190867 1.118186 4.807163 4.334453 18 C 2.479806 2.863033 2.505769 2.193326 3.332037 19 H 2.788030 3.298017 3.270029 2.506753 3.385116 20 H 3.449793 3.872444 3.267177 2.528591 4.266449 21 C 2.863038 2.479812 1.536485 3.483503 3.887726 22 H 3.872437 3.449795 2.180003 4.178959 4.926089 23 H 3.298049 2.788054 2.180299 4.169716 4.188186 16 17 18 19 20 16 H 0.000000 17 H 2.475747 0.000000 18 C 3.887719 3.483506 0.000000 19 H 4.188147 4.169697 1.118726 0.000000 20 H 4.926093 4.178983 1.121653 1.805204 0.000000 21 C 3.332045 2.193325 1.523586 2.184134 2.183265 22 H 4.266459 2.528600 2.183264 2.928722 2.302815 23 H 3.385142 2.506740 2.184133 2.309611 2.928707 21 22 23 21 C 0.000000 22 H 1.121654 0.000000 23 H 1.118726 1.805204 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): 1.2882631 0.9296504 0.6911845 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.1508091563 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158276252496 A.U. after 9 cycles Convg = 0.9601D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000491457 -0.000195767 0.003155432 2 6 -0.000978713 0.000327604 0.001956234 3 1 -0.000271279 0.000360839 0.000737606 4 6 0.000491454 0.000196068 0.003155425 5 6 -0.000978927 -0.000328015 0.001956382 6 1 -0.000271374 -0.000360754 0.000737156 7 8 -0.002314927 0.000264770 -0.001271280 8 8 -0.002315285 -0.000264184 -0.001271359 9 8 -0.003550075 0.000000311 -0.004376090 10 6 0.000067120 0.001205744 -0.002136398 11 6 0.001093305 -0.000165075 0.002058180 12 6 0.001093875 0.000165480 0.002058322 13 6 0.000067929 -0.001206174 -0.002136216 14 1 -0.000072023 0.000113082 -0.000282836 15 1 0.000748854 0.000161855 0.000878750 16 1 0.000748907 -0.000161749 0.000878789 17 1 -0.000071914 -0.000113118 -0.000282831 18 6 0.002148993 0.000163686 -0.002551514 19 1 0.000487942 -0.000087322 -0.000517505 20 1 0.000373518 0.000084866 0.000161220 21 6 0.002149572 -0.000164453 -0.002551250 22 1 0.000373567 -0.000084979 0.000161246 23 1 0.000488025 0.000087285 -0.000517464 ------------------------------------------------------------------- Cartesian Forces: Max 0.004376090 RMS 0.001357546 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000056533 Magnitude of corrector gradient = 0.0113086535 Magnitude of analytic gradient = 0.0112766216 Magnitude of difference = 0.0017376532 Angle between gradients (degrees)= 8.8236 Pt 18 Step number 12 out of a maximum of 20 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 -1.322069 -1.141777 -0.190913 2 6 0 -0.019331 -0.775044 -0.860206 3 1 0 0.021204 -1.194693 -1.895105 4 6 0 -1.322026 1.141805 -0.190924 5 6 0 -0.019306 0.775024 -0.860226 6 1 0 0.021218 1.194642 -1.895139 7 8 0 -1.836469 2.211142 0.091070 8 8 0 -1.836545 -2.211095 0.091088 9 8 0 -2.014277 0.000028 0.224716 10 6 0 1.176071 1.285818 -0.031263 11 6 0 2.391815 0.671742 -0.665955 12 6 0 2.391785 -0.671865 -0.665917 13 6 0 1.176010 -1.285849 -0.031198 14 1 0 1.205690 2.403641 -0.038073 15 1 0 3.163488 1.316890 -1.094761 16 1 0 3.163427 -1.317073 -1.094687 17 1 0 1.205576 -2.403674 -0.037945 18 6 0 1.031714 0.761813 1.405877 19 1 0 1.872358 1.154923 2.030699 20 1 0 0.076551 1.151411 1.846408 21 6 0 1.031658 -0.761759 1.405912 22 1 0 0.076456 -1.151264 1.846440 23 1 0 1.872258 -1.154901 2.030774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509825 0.000000 3 H 2.170588 1.117481 0.000000 4 C 2.283582 2.412316 3.188687 0.000000 5 C 2.412321 1.550068 2.225399 1.509826 0.000000 6 H 3.188677 2.225398 2.389335 2.170586 1.117482 7 O 3.403848 3.622737 4.358388 1.219693 2.503893 8 O 1.219694 2.503891 2.903320 3.403851 3.622742 9 O 1.398434 2.399501 3.172410 1.398435 2.399505 10 C 3.487034 2.522555 3.310673 2.507334 1.541757 11 C 4.160222 2.818608 3.257943 3.773491 2.421139 12 C 3.773481 2.421131 2.721013 4.160218 2.818617 13 C 2.507321 1.541757 2.194547 3.487005 2.522551 14 H 4.356938 3.504372 4.218956 2.829301 2.197486 15 H 5.194439 3.815959 4.101530 4.579019 3.237097 16 H 4.578997 3.237086 3.244875 5.194436 3.815971 17 H 2.829270 2.197486 2.512652 4.356903 3.504369 18 C 3.422526 2.932876 3.968064 2.869540 2.498007 19 H 4.518269 3.957347 4.935525 3.890999 3.475653 20 H 3.371279 3.323580 4.416581 2.471201 2.734360 21 C 2.869546 2.498009 3.479248 3.422466 2.932850 22 H 2.471187 2.734346 3.742205 3.371168 3.323522 23 H 3.890988 3.475653 4.340566 4.518213 3.957335 6 7 8 9 10 6 H 0.000000 7 O 2.903325 0.000000 8 O 4.358374 4.422237 0.000000 9 O 3.172401 2.222274 2.222276 0.000000 10 C 2.194546 3.153821 4.617274 3.449217 0.000000 11 C 2.721039 4.563028 5.173287 4.545123 1.502650 12 C 3.257979 5.173286 4.563010 4.545113 2.390245 13 C 3.310688 4.617241 3.153810 3.449188 2.571667 14 H 2.512638 3.050978 5.528803 4.026736 1.118237 15 H 3.244905 5.215884 6.233237 5.503125 2.254289 16 H 4.101575 6.233240 5.215847 5.503108 3.443181 17 H 4.218976 5.528762 3.050940 4.026689 3.689616 18 C 3.479245 3.472138 4.335177 3.354626 1.536487 19 H 4.340565 4.316614 5.371046 4.438613 2.180284 20 H 3.742205 2.804262 4.248239 2.885676 2.180059 21 C 3.968051 4.335101 3.472164 3.354588 2.505773 22 H 4.416530 4.248103 2.804295 2.885589 3.267153 23 H 4.935534 5.370973 4.316612 4.438565 3.270135 11 12 13 14 15 11 C 0.000000 12 C 1.343607 0.000000 13 C 2.390243 1.502649 0.000000 14 H 2.191028 3.355555 3.689616 0.000000 15 H 1.093421 2.175909 3.443180 2.476002 0.000000 16 H 2.175909 1.093421 2.254288 4.335076 2.633963 17 H 3.355554 2.191028 1.118237 4.807316 4.335076 18 C 2.480015 2.863137 2.505778 2.193367 3.332530 19 H 2.788412 3.298287 3.270121 2.506703 3.385520 20 H 3.449999 3.872521 3.267177 2.528696 4.266970 21 C 2.863142 2.480021 1.536487 3.483552 3.888296 22 H 3.872514 3.450001 2.180059 4.178984 4.926684 23 H 3.298319 2.788435 2.180283 4.169852 4.188794 16 17 18 19 20 16 H 0.000000 17 H 2.476003 0.000000 18 C 3.888289 3.483555 0.000000 19 H 4.188755 4.169832 1.118759 0.000000 20 H 4.926688 4.179008 1.121690 1.805242 0.000000 21 C 3.332539 2.193366 1.523572 2.184217 2.183228 22 H 4.266980 2.528705 2.183227 2.928774 2.302675 23 H 3.385546 2.506690 2.184217 2.309824 2.928759 21 22 23 21 C 0.000000 22 H 1.121691 0.000000 23 H 1.118759 1.805241 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): 1.2882403 0.9296632 0.6912016 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.1554535106 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158263909155 A.U. after 9 cycles Convg = 0.9783D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000383428 -0.000243005 0.003188801 2 6 -0.000569887 0.000422870 0.003121634 3 1 -0.000428053 0.000048653 -0.000501307 4 6 0.000383533 0.000243310 0.003188800 5 6 -0.000570427 -0.000423103 0.003120907 6 1 -0.000428049 -0.000048819 -0.000500877 7 8 -0.002295898 0.000239872 -0.001280806 8 8 -0.002296234 -0.000239266 -0.001280883 9 8 -0.003572074 0.000000309 -0.004361164 10 6 -0.000039330 0.001074889 -0.002100616 11 6 0.001368258 0.000446685 0.001978523 12 6 0.001368726 -0.000446246 0.001978709 13 6 -0.000038589 -0.001075261 -0.002100341 14 1 -0.000083897 0.000056396 -0.000294584 15 1 0.000418437 -0.000114148 0.001028751 16 1 0.000418571 0.000114228 0.001028750 17 1 -0.000083788 -0.000056430 -0.000294586 18 6 0.002166005 0.000187931 -0.002582110 19 1 0.000472770 -0.000104130 -0.000524239 20 1 0.000393497 0.000083610 0.000146329 21 6 0.002166599 -0.000188713 -0.002581846 22 1 0.000393549 -0.000083729 0.000146351 23 1 0.000472851 0.000104098 -0.000524195 ------------------------------------------------------------------- Cartesian Forces: Max 0.004361164 RMS 0.001413235 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000046927 Magnitude of corrector gradient = 0.0112671351 Magnitude of analytic gradient = 0.0117392092 Magnitude of difference = 0.0016960336 Angle between gradients (degrees)= 8.1224 Pt 18 Step number 13 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 = 0.19792 NET REACTION COORDINATE UP TO THIS POINT = 4.68000 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 13 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 -1.320267 -1.142459 -0.181292 2 6 0 -0.019538 -0.774376 -0.850160 3 1 0 0.005626 -1.184231 -1.895317 4 6 0 -1.320224 1.142489 -0.181303 5 6 0 -0.019514 0.774354 -0.850181 6 1 0 0.005643 1.184181 -1.895347 7 8 0 -1.841706 2.211519 0.088088 8 8 0 -1.841783 -2.211471 0.088106 9 8 0 -2.022126 0.000029 0.214614 10 6 0 1.174428 1.288464 -0.038621 11 6 0 2.395652 0.672362 -0.660269 12 6 0 2.395624 -0.672484 -0.660231 13 6 0 1.174369 -1.288496 -0.038555 14 1 0 1.201958 2.406130 -0.048755 15 1 0 3.181564 1.317009 -1.061886 16 1 0 3.181507 -1.317189 -1.061811 17 1 0 1.201848 -2.406165 -0.048627 18 6 0 1.037810 0.762303 1.398039 19 1 0 1.889539 1.151896 2.010753 20 1 0 0.090325 1.154249 1.852055 21 6 0 1.037755 -0.762251 1.398075 22 1 0 0.090231 -1.154106 1.852088 23 1 0 1.889441 -1.151876 2.010830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508233 0.000000 3 H 2.167400 1.122928 0.000000 4 C 2.284948 2.411125 3.179520 0.000000 5 C 2.411129 1.548729 2.220134 1.508233 0.000000 6 H 3.179509 2.220133 2.368412 2.167397 1.122926 7 O 3.404943 3.621626 4.344842 1.219566 2.503233 8 O 1.219566 2.503231 2.898640 3.404945 3.621629 9 O 1.398080 2.396624 3.156907 1.398081 2.396627 10 C 3.486150 2.517828 3.305698 2.502990 1.532462 11 C 4.163058 2.821746 3.268716 3.775999 2.424768 12 C 3.775990 2.424760 2.738505 4.163055 2.821757 13 C 2.502980 1.532461 2.196451 3.486124 2.517825 14 H 4.355648 3.499989 4.210902 2.824140 2.190200 15 H 5.204893 3.829591 4.127637 4.590423 3.253644 16 H 4.590405 3.253634 3.286127 5.204891 3.829605 17 H 2.824113 2.190199 2.516810 4.355616 3.499987 18 C 3.418030 2.921261 3.962398 2.863422 2.484467 19 H 4.513533 3.942071 4.925851 3.886873 3.460054 20 H 3.376261 3.321691 4.417970 2.474739 2.731019 21 C 2.863429 2.484468 3.477038 3.417973 2.921238 22 H 2.474727 2.731005 3.748481 3.376153 3.321635 23 H 3.886864 3.460054 4.336795 4.513480 3.942062 6 7 8 9 10 6 H 0.000000 7 O 2.898644 0.000000 8 O 4.344827 4.422991 0.000000 9 O 3.156897 2.222442 2.222445 0.000000 10 C 2.196443 3.156762 4.622027 3.455742 0.000000 11 C 2.738525 4.569928 5.180002 4.553484 1.502470 12 C 3.268749 5.180002 4.569913 4.553476 2.392287 13 C 3.305711 4.621997 3.156754 3.455716 2.576960 14 H 2.516790 3.052948 5.532209 4.031552 1.118051 15 H 3.286149 5.230279 6.245532 5.517452 2.253104 16 H 4.127680 6.245536 5.230248 5.517438 3.444519 17 H 4.210921 5.532171 3.052915 4.031510 3.694744 18 C 3.477030 3.479628 4.341810 3.368199 1.536067 19 H 4.336787 4.329160 5.378808 4.455787 2.174849 20 H 3.748478 2.821727 4.262937 2.911338 2.183563 21 C 3.962383 4.341736 3.479655 3.368164 2.507630 22 H 4.417919 4.262806 2.821760 2.911255 3.273593 23 H 4.925857 5.378738 4.329162 4.455742 3.265999 11 12 13 14 15 11 C 0.000000 12 C 1.344847 0.000000 13 C 2.392285 1.502469 0.000000 14 H 2.191987 3.358066 3.694744 0.000000 15 H 1.092942 2.176491 3.444517 2.476178 0.000000 16 H 2.176492 1.092943 2.253104 4.336819 2.634198 17 H 3.358065 2.191987 1.118051 4.812295 4.336818 18 C 2.467480 2.852849 2.507634 2.195980 3.309775 19 H 2.760519 3.273934 3.265984 2.507478 3.337320 20 H 3.443620 3.868195 3.273616 2.532985 4.251270 21 C 2.852855 2.467486 1.536068 3.486965 3.869192 22 H 3.868189 3.443623 2.183563 4.186219 4.914671 23 H 3.273967 2.760543 2.174850 4.168205 4.148078 16 17 18 19 20 16 H 0.000000 17 H 2.476179 0.000000 18 C 3.869184 3.486967 0.000000 19 H 4.148038 4.168185 1.119216 0.000000 20 H 4.914675 4.186242 1.121374 1.806200 0.000000 21 C 3.309784 2.195980 1.524554 2.182858 2.185565 22 H 4.251281 2.532994 2.185564 2.929220 2.308355 23 H 3.337347 2.507466 2.182858 2.303772 2.929205 21 22 23 21 C 0.000000 22 H 1.121374 0.000000 23 H 1.119216 1.806200 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): 1.2924330 0.9288686 0.6891094 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.2047830834 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158879144058 A.U. after 12 cycles Convg = 0.3411D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001938035 -0.000127107 0.000984541 2 6 -0.002628576 -0.000278380 -0.003373837 3 1 -0.000003157 0.000367787 0.002259291 4 6 -0.001938404 0.000127280 0.000984336 5 6 -0.002627792 0.000277765 -0.003372187 6 1 -0.000003497 -0.000367378 0.002257334 7 8 -0.001915013 0.000361245 -0.000308703 8 8 -0.001915469 -0.000360732 -0.000308776 9 8 -0.003743545 0.000000194 -0.001849744 10 6 0.002700078 0.001273154 0.000036498 11 6 0.001764400 -0.001237528 0.001505189 12 6 0.001764974 0.001237699 0.001505231 13 6 0.002700774 -0.001273566 0.000036495 14 1 0.000210406 0.000262859 -0.000080393 15 1 0.000340732 -0.000037972 0.000219127 16 1 0.000340537 0.000038234 0.000219271 17 1 0.000210472 -0.000262864 -0.000080396 18 6 0.002873372 0.000193391 -0.000213747 19 1 0.000115610 -0.000109661 0.000024953 20 1 0.000351262 -0.000034779 -0.000127848 21 6 0.002873837 -0.000193997 -0.000213677 22 1 0.000351380 0.000034676 -0.000127837 23 1 0.000115654 0.000109681 0.000024882 ------------------------------------------------------------------- Cartesian Forces: Max 0.003743545 RMS 0.001378618 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 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 -1.323116 -1.142249 -0.182791 2 6 0 -0.022645 -0.773940 -0.853710 3 1 0 0.010451 -1.190451 -1.888539 4 6 0 -1.323073 1.142278 -0.182803 5 6 0 -0.022621 0.773918 -0.853731 6 1 0 0.010462 1.190398 -1.888577 7 8 0 -1.842469 2.211780 0.088607 8 8 0 -1.842546 -2.211732 0.088625 9 8 0 -2.024210 0.000029 0.215325 10 6 0 1.177575 1.288976 -0.037166 11 6 0 2.397458 0.671935 -0.659616 12 6 0 2.397430 -0.672057 -0.659578 13 6 0 1.177516 -1.289009 -0.037100 14 1 0 1.204833 2.406606 -0.048311 15 1 0 3.184184 1.316111 -1.063766 16 1 0 3.184126 -1.316289 -1.063692 17 1 0 1.204723 -2.406641 -0.048183 18 6 0 1.040196 0.762349 1.399322 19 1 0 1.890424 1.151999 2.013948 20 1 0 0.091583 1.153606 1.851120 21 6 0 1.040142 -0.762297 1.399358 22 1 0 0.091490 -1.153464 1.851153 23 1 0 1.890327 -1.151978 2.014024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508976 0.000000 3 H 2.165710 1.115997 0.000000 4 C 2.284527 2.411042 3.182680 0.000000 5 C 2.411046 1.547858 2.220511 1.508977 0.000000 6 H 3.182668 2.220511 2.380849 2.165709 1.116000 7 O 3.404834 3.621359 4.349436 1.219536 2.503457 8 O 1.219536 2.503454 2.895823 3.404836 3.621363 9 O 1.398152 2.397525 3.159641 1.398153 2.397529 10 C 3.490775 2.522478 3.307162 2.509177 1.540302 11 C 4.166689 2.825796 3.267497 3.780334 2.429992 12 C 3.780326 2.429985 2.734364 4.166686 2.825806 13 C 2.509168 1.540303 2.190794 3.490750 2.522475 14 H 4.359241 3.503033 4.213290 2.829651 2.195681 15 H 5.209165 3.833560 4.127431 4.595833 3.259092 16 H 4.595814 3.259083 3.281528 5.209162 3.833572 17 H 2.829624 2.195682 2.508448 4.359209 3.503032 18 C 3.422837 2.926767 3.960282 2.869234 2.491176 19 H 4.518415 3.948739 4.924508 3.892605 3.467891 20 H 3.377738 3.323340 4.414322 2.477544 2.733756 21 C 2.869241 2.491178 3.471865 3.422781 2.926744 22 H 2.477532 2.733743 3.740753 3.377632 3.323284 23 H 3.892596 3.467892 4.331906 4.518363 3.948729 6 7 8 9 10 6 H 0.000000 7 O 2.895829 0.000000 8 O 4.349420 4.423512 0.000000 9 O 3.159631 2.222820 2.222823 0.000000 10 C 2.190797 3.160387 4.625139 3.460717 0.000000 11 C 2.734392 4.572520 5.181992 4.557206 1.502098 12 C 3.267536 5.181992 4.572505 4.557198 2.391881 13 C 3.307180 4.625109 3.160380 3.460692 2.577985 14 H 2.508438 3.056591 5.534828 4.035819 1.118018 15 H 3.281559 5.234255 6.248335 5.522274 2.254135 16 H 4.127477 6.248338 5.234223 5.522260 3.444911 17 H 4.213312 5.534790 3.056559 4.035778 3.695733 18 C 3.471866 3.482611 4.344340 3.372472 1.536134 19 H 4.331908 4.331808 5.381136 4.459422 2.175773 20 H 3.740758 2.822542 4.262950 2.912584 2.182505 21 C 3.960275 4.344266 3.482639 3.372437 2.508030 22 H 4.414276 4.262820 2.822576 2.912502 3.272743 23 H 4.924521 5.381066 4.331810 4.459377 3.267056 11 12 13 14 15 11 C 0.000000 12 C 1.343992 0.000000 13 C 2.391879 1.502097 0.000000 14 H 2.192061 3.357693 3.695733 0.000000 15 H 1.094183 2.176042 3.444910 2.477531 0.000000 16 H 2.176043 1.094183 2.254134 4.336883 2.632400 17 H 3.357692 2.192061 1.118018 4.813247 4.336883 18 C 2.467704 2.852836 2.508034 2.196891 3.312120 19 H 2.763239 3.275970 3.267041 2.509380 3.342614 20 H 3.442799 3.866986 3.272765 2.533214 4.252899 21 C 2.852842 2.467710 1.536135 3.487810 3.870875 22 H 3.866980 3.442801 2.182505 4.185881 4.915313 23 H 3.276003 2.763263 2.175773 4.169730 4.151905 16 17 18 19 20 16 H 0.000000 17 H 2.477532 0.000000 18 C 3.870868 3.487812 0.000000 19 H 4.151865 4.169711 1.119143 0.000000 20 H 4.915317 4.185903 1.121191 1.806196 0.000000 21 C 3.312128 2.196890 1.524646 2.182941 2.185071 22 H 4.252909 2.533223 2.185071 2.928792 2.307070 23 H 3.342641 2.509368 2.182941 2.303977 2.928777 21 22 23 21 C 0.000000 22 H 1.121191 0.000000 23 H 1.119143 1.806196 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): 1.2915364 0.9268717 0.6881594 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.0093008757 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158970739403 A.U. after 11 cycles Convg = 0.4423D-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= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000988514 -0.000025252 0.001067864 2 6 0.001024216 -0.000477114 0.002975983 3 1 -0.000403660 -0.000503922 -0.001768798 4 6 -0.000988334 0.000025392 0.001067664 5 6 0.001023007 0.000477103 0.002973601 6 1 -0.000403476 0.000503298 -0.001766849 7 8 -0.001993560 0.000323556 -0.000368500 8 8 -0.001993931 -0.000323004 -0.000368530 9 8 -0.003462746 0.000000178 -0.002143390 10 6 -0.000458407 -0.000323939 -0.001344857 11 6 0.001815873 0.000335772 0.001114990 12 6 0.001816008 -0.000335231 0.001115106 13 6 -0.000458415 0.000323881 -0.001344782 14 1 0.000055740 0.000017462 -0.000099361 15 1 -0.000271746 -0.000404489 0.000568225 16 1 -0.000271474 0.000404455 0.000568179 17 1 0.000055786 -0.000017442 -0.000099390 18 6 0.002544655 0.000157445 -0.000999787 19 1 0.000154412 -0.000072802 -0.000065487 20 1 0.000252396 0.000029894 -0.000008362 21 6 0.002545236 -0.000158097 -0.000999659 22 1 0.000252478 -0.000029975 -0.000008355 23 1 0.000154454 0.000072828 -0.000065505 ------------------------------------------------------------------- Cartesian Forces: Max 0.003462746 RMS 0.001119547 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000771164 Magnitude of corrector gradient = 0.0083624603 Magnitude of analytic gradient = 0.0092996554 Magnitude of difference = 0.0061603815 Angle between gradients (degrees)= 40.3901 Pt 19 Step number 2 out of a maximum of 20 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 -1.323090 -1.142231 -0.183203 2 6 0 -0.020141 -0.774958 -0.852466 3 1 0 0.004650 -1.188236 -1.895421 4 6 0 -1.323048 1.142261 -0.183215 5 6 0 -0.020118 0.774935 -0.852488 6 1 0 0.004668 1.188186 -1.895450 7 8 0 -1.842525 2.211667 0.088734 8 8 0 -1.842602 -2.211618 0.088753 9 8 0 -2.024024 0.000029 0.215354 10 6 0 1.176228 1.288056 -0.037576 11 6 0 2.397275 0.671904 -0.659819 12 6 0 2.397246 -0.672025 -0.659780 13 6 0 1.176169 -1.288088 -0.037511 14 1 0 1.205494 2.406103 -0.047738 15 1 0 3.181025 1.315384 -1.065255 16 1 0 3.180969 -1.315563 -1.065180 17 1 0 1.205383 -2.406137 -0.047610 18 6 0 1.040702 0.762326 1.399788 19 1 0 1.890209 1.151730 2.014939 20 1 0 0.092051 1.153879 1.850763 21 6 0 1.040648 -0.762274 1.399824 22 1 0 0.091958 -1.153738 1.850797 23 1 0 1.890113 -1.151709 2.015014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510125 0.000000 3 H 2.167187 1.122127 0.000000 4 C 2.284492 2.412714 3.182082 0.000000 5 C 2.412717 1.549893 2.223143 1.510125 0.000000 6 H 3.182070 2.223143 2.376422 2.167184 1.122123 7 O 3.404760 3.623102 4.348364 1.219607 2.504249 8 O 1.219607 2.504247 2.897688 3.404762 3.623104 9 O 1.398183 2.399248 3.159568 1.398184 2.399251 10 C 3.489140 2.520193 3.310017 2.507758 1.535780 11 C 4.166457 2.823902 3.272841 3.780104 2.427247 12 C 3.780095 2.427238 2.741861 4.166454 2.823913 13 C 2.507747 1.535777 2.198695 3.489113 2.520190 14 H 4.359215 3.502701 4.216068 2.830048 2.193275 15 H 5.206241 3.829135 4.128759 4.592890 3.253410 16 H 4.592873 3.253400 3.285501 5.206240 3.829150 17 H 2.830021 2.193273 2.517826 4.359183 3.502699 18 C 3.423552 2.925966 3.966926 2.870115 2.489627 19 H 4.518781 3.947604 4.931703 3.893198 3.466044 20 H 3.378131 3.322717 4.418941 2.477843 2.731986 21 C 2.870122 2.489627 3.480428 3.423495 2.925943 22 H 2.477832 2.731972 3.747394 3.378025 3.322663 23 H 3.893189 3.466043 4.341406 4.518729 3.947595 6 7 8 9 10 6 H 0.000000 7 O 2.897692 0.000000 8 O 4.348348 4.423285 0.000000 9 O 3.159557 2.222682 2.222684 0.000000 10 C 2.198687 3.159411 4.623529 3.458989 0.000000 11 C 2.741879 4.572428 5.181855 4.556888 1.502593 12 C 3.272873 5.181854 4.572413 4.556879 2.391640 13 C 3.310028 4.623498 3.159403 3.458962 2.576144 14 H 2.517806 3.057261 5.534696 4.035863 1.118475 15 H 3.285521 5.231737 6.245664 5.519299 2.253016 16 H 4.128801 6.245668 5.231706 5.519285 3.442934 17 H 4.216086 5.534658 3.057229 4.035821 3.694321 18 C 3.480419 3.483166 4.344721 3.372910 1.536481 19 H 4.341398 4.332093 5.381095 4.459388 2.177423 20 H 3.747389 2.822453 4.263114 2.912680 2.181575 21 C 3.966910 4.344647 3.483194 3.372875 2.507659 22 H 4.418890 4.262984 2.822488 2.912599 3.271689 23 H 4.931707 5.381025 4.332096 4.459343 3.267294 11 12 13 14 15 11 C 0.000000 12 C 1.343929 0.000000 13 C 2.391639 1.502592 0.000000 14 H 2.191445 3.357044 3.694321 0.000000 15 H 1.092113 2.174515 3.442931 2.475426 0.000000 16 H 2.174516 1.092114 2.253017 4.334569 2.630948 17 H 3.357043 2.191445 1.118476 4.812239 4.334568 18 C 2.467883 2.852963 2.507663 2.196472 3.311087 19 H 2.764358 3.276781 3.267279 2.509367 3.343738 20 H 3.442293 3.866611 3.271711 2.532217 4.251001 21 C 2.852969 2.467889 1.536482 3.487294 3.869689 22 H 3.866606 3.442295 2.181574 4.185314 4.913477 23 H 3.276813 2.764382 2.177424 4.169133 4.152235 16 17 18 19 20 16 H 0.000000 17 H 2.475427 0.000000 18 C 3.869682 3.487296 0.000000 19 H 4.152195 4.169114 1.118798 0.000000 20 H 4.913480 4.185337 1.120995 1.805639 0.000000 21 C 3.311095 2.196472 1.524599 2.182551 2.185137 22 H 4.251011 2.532225 2.185136 2.928452 2.307617 23 H 3.343763 2.509355 2.182551 2.303438 2.928437 21 22 23 21 C 0.000000 22 H 1.120996 0.000000 23 H 1.118798 1.805639 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): 1.2915427 0.9269811 0.6883254 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.0140277396 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158959029123 A.U. after 10 cycles Convg = 0.5717D-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= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000360892 0.000025143 0.001263457 2 6 -0.002241057 0.000210243 -0.001102100 3 1 0.000192052 0.000513757 0.001981494 4 6 -0.000361222 -0.000025027 0.001263283 5 6 -0.002239208 -0.000210581 -0.001099287 6 1 0.000191656 -0.000513164 0.001978893 7 8 -0.001957687 0.000188273 -0.000533146 8 8 -0.001958138 -0.000187865 -0.000533180 9 8 -0.003148622 0.000000204 -0.002610674 10 6 0.001573652 0.001101899 -0.000640880 11 6 0.000878937 -0.000345080 0.001466545 12 6 0.000879623 0.000345180 0.001466558 13 6 0.001575321 -0.001102582 -0.000640473 14 1 -0.000003507 -0.000085731 -0.000099695 15 1 0.000796160 0.000434275 0.000161462 16 1 0.000795782 -0.000433989 0.000161663 17 1 -0.000003430 0.000085734 -0.000099697 18 6 0.002237096 0.000023162 -0.001187481 19 1 0.000339378 0.000058713 -0.000142605 20 1 0.000118504 0.000032697 0.000137965 21 6 0.002237612 -0.000023802 -0.001187375 22 1 0.000118618 -0.000032746 0.000137970 23 1 0.000339370 -0.000058713 -0.000142698 ------------------------------------------------------------------- Cartesian Forces: Max 0.003148622 RMS 0.001067881 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000534882 Magnitude of corrector gradient = 0.0076677864 Magnitude of analytic gradient = 0.0088704882 Magnitude of difference = 0.0061908646 Angle between gradients (degrees)= 43.2067 Pt 19 Step number 3 out of a maximum of 20 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 -1.322849 -1.142265 -0.183129 2 6 0 -0.022116 -0.774241 -0.853922 3 1 0 0.010797 -1.190375 -1.889152 4 6 0 -1.322806 1.142295 -0.183141 5 6 0 -0.022090 0.774220 -0.853942 6 1 0 0.010805 1.190321 -1.889192 7 8 0 -1.842369 2.211724 0.088750 8 8 0 -1.842447 -2.211676 0.088768 9 8 0 -2.023773 0.000029 0.215553 10 6 0 1.177258 1.288605 -0.036916 11 6 0 2.396878 0.671917 -0.660037 12 6 0 2.396850 -0.672039 -0.659998 13 6 0 1.177201 -1.288637 -0.036850 14 1 0 1.204566 2.406123 -0.047789 15 1 0 3.183479 1.316812 -1.063856 16 1 0 3.183421 -1.316991 -1.063783 17 1 0 1.204456 -2.406158 -0.047661 18 6 0 1.040067 0.762292 1.399528 19 1 0 1.889794 1.152267 2.014680 20 1 0 0.091226 1.153567 1.851177 21 6 0 1.040013 -0.762240 1.399564 22 1 0 0.091133 -1.153425 1.851210 23 1 0 1.889697 -1.152246 2.014756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509076 0.000000 3 H 2.165973 1.116223 0.000000 4 C 2.284560 2.411401 3.182816 0.000000 5 C 2.411406 1.548461 2.220895 1.509078 0.000000 6 H 3.182804 2.220895 2.380696 2.165973 1.116229 7 O 3.404859 3.621870 4.349781 1.219651 2.503697 8 O 1.219651 2.503695 2.896504 3.404861 3.621874 9 O 1.398241 2.397895 3.160114 1.398242 2.397900 10 C 3.490135 2.522168 3.307076 2.508607 1.539662 11 C 4.165941 2.824977 3.266840 3.779516 2.428883 12 C 3.779507 2.428878 2.733632 4.165938 2.824986 13 C 2.508599 1.539666 2.191160 3.490110 2.522165 14 H 4.358578 3.502758 4.213135 2.828992 2.194920 15 H 5.208620 3.833068 4.127107 4.594858 3.257935 16 H 4.594839 3.257926 3.280672 5.208617 3.833079 17 H 2.828965 2.194923 2.508793 4.358546 3.502757 18 C 3.422793 2.926978 3.960773 2.869218 2.491274 19 H 4.518442 3.949140 4.925293 3.892469 3.468027 20 H 3.377699 3.323680 4.414815 2.477511 2.733937 21 C 2.869225 2.491277 3.472498 3.422736 2.926954 22 H 2.477499 2.733924 3.741407 3.377593 3.323624 23 H 3.892460 3.468029 4.332692 4.518389 3.949129 6 7 8 9 10 6 H 0.000000 7 O 2.896511 0.000000 8 O 4.349764 4.423400 0.000000 9 O 3.160104 2.222742 2.222744 0.000000 10 C 2.191164 3.160077 4.624541 3.459879 0.000000 11 C 2.733663 4.571969 5.181475 4.556341 1.502018 12 C 3.266881 5.181475 4.571954 4.556333 2.391601 13 C 3.307096 4.624511 3.160071 3.459855 2.577242 14 H 2.508786 3.056182 5.534167 4.034948 1.117905 15 H 3.280706 5.233403 6.248095 5.521437 2.253957 16 H 4.127154 6.248097 5.233371 5.521422 3.445036 17 H 4.213158 5.534129 3.056150 4.034907 3.694878 18 C 3.472502 3.482446 4.344129 3.371936 1.535968 19 H 4.332697 4.331362 5.380972 4.458757 2.176084 20 H 3.741414 2.822168 4.262632 2.911895 2.182337 21 C 3.960768 4.344056 3.482474 3.371901 2.507644 22 H 4.414771 4.262502 2.822202 2.911813 3.272338 23 H 4.925308 5.380902 4.331364 4.458712 3.267212 11 12 13 14 15 11 C 0.000000 12 C 1.343955 0.000000 13 C 2.391599 1.502016 0.000000 14 H 2.191787 3.357294 3.694878 0.000000 15 H 1.094395 2.176560 3.445034 2.476911 0.000000 16 H 2.176560 1.094394 2.253955 4.337014 2.633803 17 H 3.357293 2.191787 1.117905 4.812281 4.337014 18 C 2.467977 2.853036 2.507648 2.196354 3.312094 19 H 2.764413 3.277056 3.267197 2.509078 3.343363 20 H 3.442995 3.867136 3.272361 2.532686 4.252775 21 C 2.853041 2.467983 1.535968 3.487182 3.871091 22 H 3.867130 3.442997 2.182337 4.185250 4.915515 23 H 3.277089 2.764437 2.176083 4.169591 4.153067 16 17 18 19 20 16 H 0.000000 17 H 2.476911 0.000000 18 C 3.871083 3.487184 0.000000 19 H 4.153027 4.169571 1.119164 0.000000 20 H 4.915518 4.185273 1.121331 1.805986 0.000000 21 C 3.312102 2.196353 1.524532 2.183079 2.185056 22 H 4.252785 2.532694 2.185055 2.928843 2.306992 23 H 3.343390 2.509066 2.183078 2.304512 2.928827 21 22 23 21 C 0.000000 22 H 1.121331 0.000000 23 H 1.119164 1.805985 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): 1.2914409 0.9270619 0.6883322 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.0230045412 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158955395325 A.U. after 10 cycles Convg = 0.5115D-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= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001101109 -0.000137650 0.001195667 2 6 0.000476594 -0.000083189 0.002791674 3 1 -0.000372147 -0.000476070 -0.001599221 4 6 -0.001100731 0.000137911 0.001195530 5 6 0.000473481 0.000082991 0.002787187 6 1 -0.000371769 0.000475129 -0.001595835 7 8 -0.001875790 0.000134882 -0.000465312 8 8 -0.001876152 -0.000134382 -0.000465308 9 8 -0.003290842 0.000000210 -0.002313214 10 6 -0.000231117 -0.000033997 -0.001352784 11 6 0.002135408 0.000424924 0.001139701 12 6 0.002135371 -0.000424151 0.001139899 13 6 -0.000232384 0.000034416 -0.001353320 14 1 0.000078163 0.000147756 -0.000099425 15 1 -0.000363138 -0.000542897 0.000580527 16 1 -0.000362518 0.000542644 0.000580335 17 1 0.000078219 -0.000147834 -0.000099444 18 6 0.002432007 0.000179925 -0.000871846 19 1 0.000174363 -0.000091441 -0.000125404 20 1 0.000293500 -0.000000372 -0.000036231 21 6 0.002432575 -0.000180487 -0.000871705 22 1 0.000293485 0.000000254 -0.000036184 23 1 0.000174531 0.000091427 -0.000125287 ------------------------------------------------------------------- Cartesian Forces: Max 0.003290842 RMS 0.001090289 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000450267 Magnitude of corrector gradient = 0.0076459926 Magnitude of analytic gradient = 0.0090566168 Magnitude of difference = 0.0052969343 Angle between gradients (degrees)= 35.7301 Pt 19 Step number 4 out of a maximum of 20 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 -1.323067 -1.142244 -0.183376 2 6 0 -0.020562 -0.774894 -0.852968 3 1 0 0.006292 -1.188844 -1.894609 4 6 0 -1.323025 1.142273 -0.183388 5 6 0 -0.020541 0.774871 -0.852990 6 1 0 0.006313 1.188794 -1.894634 7 8 0 -1.842314 2.211715 0.088829 8 8 0 -1.842392 -2.211667 0.088848 9 8 0 -2.023736 0.000029 0.215761 10 6 0 1.176433 1.288204 -0.037310 11 6 0 2.397200 0.671953 -0.659913 12 6 0 2.397171 -0.672075 -0.659874 13 6 0 1.176372 -1.288236 -0.037246 14 1 0 1.205449 2.406180 -0.047319 15 1 0 3.180309 1.315246 -1.066655 16 1 0 3.180254 -1.315425 -1.066579 17 1 0 1.205338 -2.406214 -0.047192 18 6 0 1.040189 0.762318 1.399784 19 1 0 1.889222 1.151991 2.015556 20 1 0 0.091115 1.153597 1.850383 21 6 0 1.040135 -0.762266 1.399820 22 1 0 0.091022 -1.153455 1.850417 23 1 0 1.889125 -1.151970 2.015631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509907 0.000000 3 H 2.167415 1.121201 0.000000 4 C 2.284517 2.412525 3.182683 0.000000 5 C 2.412527 1.549765 2.223031 1.509907 0.000000 6 H 3.182671 2.223030 2.377638 2.167411 1.121194 7 O 3.404813 3.622926 4.349158 1.219619 2.504078 8 O 1.219619 2.504076 2.897913 3.404815 3.622928 9 O 1.398225 2.399040 3.160395 1.398227 2.399042 10 C 3.489400 2.520807 3.309767 2.507972 1.536747 11 C 4.166387 2.824218 3.271617 3.779993 2.427620 12 C 3.779984 2.427610 2.740059 4.166384 2.824230 13 C 2.507960 1.536741 2.197445 3.489372 2.520803 14 H 4.359268 3.503057 4.216000 2.830046 2.193930 15 H 5.205750 3.828828 4.126785 4.592396 3.253167 16 H 4.592379 3.253157 3.282635 5.205750 3.828844 17 H 2.830018 2.193926 2.516476 4.359235 3.503055 18 C 3.423263 2.926278 3.965981 2.869770 2.490040 19 H 4.518586 3.948239 4.930956 3.892811 3.466695 20 H 3.377421 3.322598 4.418053 2.477124 2.732056 21 C 2.869776 2.490038 3.479089 3.423206 2.926257 22 H 2.477113 2.732041 3.746152 3.377316 3.322544 23 H 3.892802 3.466692 4.340092 4.518534 3.948231 6 7 8 9 10 6 H 0.000000 7 O 2.897916 0.000000 8 O 4.349143 4.423382 0.000000 9 O 3.160385 2.222742 2.222744 0.000000 10 C 2.197434 3.159370 4.623669 3.458977 0.000000 11 C 2.740073 4.572194 5.181703 4.556639 1.502555 12 C 3.271646 5.181702 4.572179 4.556630 2.391753 13 C 3.309774 4.623637 3.159361 3.458949 2.576440 14 H 2.516452 3.056995 5.534654 4.035643 1.118397 15 H 3.282651 5.231209 6.245144 5.518738 2.252954 16 H 4.126826 6.245149 5.231179 5.518726 3.442903 17 H 4.216016 5.534615 3.056962 4.035600 3.694545 18 C 3.479077 3.482554 4.344239 3.372037 1.536346 19 H 4.340080 4.331241 5.380645 4.458421 2.177357 20 H 3.746143 2.821495 4.262213 2.911238 2.181609 21 C 3.965962 4.344166 3.482581 3.372002 2.507658 22 H 4.417999 4.262083 2.821530 2.911156 3.271594 23 H 4.930957 5.380575 4.331244 4.458376 3.267560 11 12 13 14 15 11 C 0.000000 12 C 1.344028 0.000000 13 C 2.391752 1.502555 0.000000 14 H 2.191594 3.357243 3.694544 0.000000 15 H 1.092028 2.174447 3.442901 2.475733 0.000000 16 H 2.174448 1.092029 2.252956 4.334639 2.630671 17 H 3.357242 2.191594 1.118398 4.812394 4.334637 18 C 2.468196 2.853257 2.507662 2.196293 3.311972 19 H 2.765251 3.277676 3.267547 2.509181 3.345681 20 H 3.442614 3.866829 3.271616 2.532189 4.251866 21 C 2.853263 2.468202 1.536347 3.487204 3.870387 22 H 3.866824 3.442617 2.181610 4.185016 4.914009 23 H 3.277708 2.765274 2.177358 4.169366 4.153889 16 17 18 19 20 16 H 0.000000 17 H 2.475735 0.000000 18 C 3.870380 3.487207 0.000000 19 H 4.153850 4.169347 1.118873 0.000000 20 H 4.914013 4.185038 1.121107 1.805678 0.000000 21 C 3.311981 2.196292 1.524584 2.182765 2.184990 22 H 4.251876 2.532198 2.184989 2.928459 2.307052 23 H 3.345706 2.509169 2.182764 2.303962 2.928445 21 22 23 21 C 0.000000 22 H 1.121107 0.000000 23 H 1.118873 1.805678 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): 1.2913907 0.9270745 0.6883854 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.0167674887 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158952125704 A.U. after 11 cycles Convg = 0.2377D-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= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000462338 -0.000001033 0.001289355 2 6 -0.001598673 0.000174403 -0.000418122 3 1 0.000049285 0.000385378 0.001442469 4 6 -0.000462983 0.000001108 0.001289154 5 6 -0.001594270 -0.000174558 -0.000412350 6 1 0.000048632 -0.000384298 0.001437785 7 8 -0.001961436 0.000168528 -0.000538151 8 8 -0.001961939 -0.000168169 -0.000538211 9 8 -0.003160274 0.000000193 -0.002622553 10 6 0.001207806 0.000831033 -0.000813757 11 6 0.000754659 -0.000486571 0.001477767 12 6 0.000755515 0.000486351 0.001477745 13 6 0.001211258 -0.000832295 -0.000812603 14 1 -0.000000746 -0.000068585 -0.000125541 15 1 0.000854914 0.000475241 0.000176521 16 1 0.000854165 -0.000474715 0.000176850 17 1 -0.000000681 0.000068682 -0.000125548 18 6 0.002248963 0.000043308 -0.001122892 19 1 0.000313088 0.000019958 -0.000166779 20 1 0.000171214 0.000031702 0.000109320 21 6 0.002249435 -0.000043961 -0.001122798 22 1 0.000171387 -0.000031752 0.000109309 23 1 0.000313018 -0.000019950 -0.000166971 ------------------------------------------------------------------- Cartesian Forces: Max 0.003160274 RMS 0.000974385 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000292033 Magnitude of corrector gradient = 0.0076042016 Magnitude of analytic gradient = 0.0080938477 Magnitude of difference = 0.0043494902 Angle between gradients (degrees)= 31.9770 Pt 19 Step number 5 out of a maximum of 20 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 -1.322867 -1.142246 -0.183368 2 6 0 -0.021686 -0.774422 -0.853906 3 1 0 0.010197 -1.190259 -1.890442 4 6 0 -1.322825 1.142275 -0.183379 5 6 0 -0.021658 0.774402 -0.853924 6 1 0 0.010200 1.190202 -1.890489 7 8 0 -1.842224 2.211703 0.088808 8 8 0 -1.842302 -2.211655 0.088826 9 8 0 -2.023546 0.000029 0.215780 10 6 0 1.177086 1.288427 -0.036818 11 6 0 2.396689 0.671886 -0.660264 12 6 0 2.396661 -0.672009 -0.660225 13 6 0 1.177031 -1.288461 -0.036750 14 1 0 1.204931 2.406060 -0.047219 15 1 0 3.182320 1.316771 -1.065396 16 1 0 3.182261 -1.316950 -1.065324 17 1 0 1.204822 -2.406095 -0.047091 18 6 0 1.039830 0.762282 1.399760 19 1 0 1.888672 1.152363 2.015765 20 1 0 0.090535 1.153376 1.850533 21 6 0 1.039776 -0.762230 1.399796 22 1 0 0.090442 -1.153235 1.850565 23 1 0 1.888575 -1.152341 2.015841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509300 0.000000 3 H 2.166441 1.117294 0.000000 4 C 2.284521 2.411700 3.183037 0.000000 5 C 2.411706 1.548824 2.221548 1.509303 0.000000 6 H 3.183024 2.221547 2.380461 2.166443 1.117306 7 O 3.404818 3.622156 4.349970 1.219647 2.503805 8 O 1.219647 2.503801 2.896982 3.404820 3.622162 9 O 1.398235 2.398217 3.160549 1.398236 2.398223 10 C 3.489902 2.521911 3.307784 2.508465 1.539114 11 C 4.165766 2.824508 3.267456 3.779348 2.428254 12 C 3.779339 2.428252 2.734452 4.165763 2.824516 13 C 2.508459 1.539124 2.192560 3.489879 2.521910 14 H 4.358758 3.502970 4.214068 2.829354 2.194904 15 H 5.207826 3.831903 4.126532 4.593989 3.256434 16 H 4.593968 3.256426 3.280070 5.207822 3.831910 17 H 2.829328 2.194910 2.510644 4.358727 3.502969 18 C 3.422843 2.926993 3.962069 2.869296 2.491183 19 H 4.518340 3.949301 4.926967 3.892307 3.468044 20 H 3.377031 3.323100 4.415199 2.476794 2.733185 21 C 2.869303 2.491189 3.474034 3.422786 2.926967 22 H 2.476782 2.733173 3.742052 3.376925 3.323042 23 H 3.892298 3.468050 4.334604 4.518288 3.949289 6 7 8 9 10 6 H 0.000000 7 O 2.896991 0.000000 8 O 4.349952 4.423358 0.000000 9 O 3.160539 2.222724 2.222727 0.000000 10 C 2.192571 3.159819 4.624183 3.459454 0.000000 11 C 2.734491 4.571710 5.181215 4.556021 1.502078 12 C 3.267503 5.181216 4.571695 4.556013 2.391508 13 C 3.307811 4.624156 3.159814 3.459432 2.576888 14 H 2.510645 3.056376 5.534205 4.034999 1.118028 15 H 3.280114 5.232508 6.247307 5.520531 2.253828 16 H 4.126582 6.247308 5.232474 5.520515 3.444784 17 H 4.214095 5.534168 3.056345 4.034959 3.694640 18 C 3.474046 3.482191 4.343907 3.371514 1.536042 19 H 4.334618 4.330699 5.380509 4.457945 2.176687 20 H 3.742066 2.821222 4.261796 2.910664 2.181955 21 C 3.962070 4.343834 3.482218 3.371479 2.507571 22 H 4.415159 4.261666 2.821255 2.910582 3.271808 23 H 4.926989 5.380438 4.330701 4.457899 3.267565 11 12 13 14 15 11 C 0.000000 12 C 1.343895 0.000000 13 C 2.391505 1.502076 0.000000 14 H 2.191682 3.357157 3.694641 0.000000 15 H 1.094178 2.176389 3.444783 2.476550 0.000000 16 H 2.176388 1.094176 2.253823 4.336723 2.633721 17 H 3.357156 2.191682 1.118027 4.812155 4.336724 18 C 2.468388 2.853370 2.507575 2.196136 3.312811 19 H 2.765876 3.278309 3.267548 2.509016 3.345760 20 H 3.443005 3.867061 3.271832 2.532303 4.253055 21 C 2.853376 2.468394 1.536042 3.487004 3.871682 22 H 3.867054 3.443007 2.181954 4.184764 4.915635 23 H 3.278342 2.765900 2.176685 4.169629 4.155035 16 17 18 19 20 16 H 0.000000 17 H 2.476550 0.000000 18 C 3.871673 3.487006 0.000000 19 H 4.154995 4.169609 1.118999 0.000000 20 H 4.915638 4.184787 1.121299 1.805713 0.000000 21 C 3.312819 2.196136 1.524512 2.183050 2.184896 22 H 4.253064 2.532311 2.184895 2.928601 2.306611 23 H 3.345788 2.509005 2.183050 2.304704 2.928585 21 22 23 21 C 0.000000 22 H 1.121299 0.000000 23 H 1.118999 1.805712 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): 1.2913306 0.9271467 0.6884316 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.0258763984 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158947751467 A.U. after 10 cycles Convg = 0.4820D-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= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000918178 -0.000112875 0.001238558 2 6 -0.000006865 -0.000007133 0.002153174 3 1 -0.000291055 -0.000272595 -0.000927543 4 6 -0.000917280 0.000113224 0.001238472 5 6 -0.000014228 0.000006676 0.002143523 6 1 -0.000290156 0.000270768 -0.000920322 7 8 -0.001900820 0.000142310 -0.000499239 8 8 -0.001901103 -0.000141729 -0.000499201 9 8 -0.003262754 0.000000227 -0.002423977 10 6 0.000059050 0.000209549 -0.001249084 11 6 0.002030270 0.000417765 0.001160606 12 6 0.002029953 -0.000416478 0.001160894 13 6 0.000054907 -0.000208193 -0.001250763 14 1 0.000048383 0.000095706 -0.000125796 15 1 -0.000229874 -0.000456635 0.000574490 16 1 -0.000228639 0.000456003 0.000574082 17 1 0.000048458 -0.000095914 -0.000125823 18 6 0.002315582 0.000126197 -0.000977228 19 1 0.000269091 -0.000051997 -0.000147961 20 1 0.000259890 0.000014298 0.000013868 21 6 0.002316219 -0.000126694 -0.000977040 22 1 0.000259757 -0.000014439 0.000013953 23 1 0.000269394 0.000051959 -0.000147643 ------------------------------------------------------------------- Cartesian Forces: Max 0.003262754 RMS 0.001000421 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000190141 Magnitude of corrector gradient = 0.0074692742 Magnitude of analytic gradient = 0.0083101205 Magnitude of difference = 0.0033918368 Angle between gradients (degrees)= 24.0736 Pt 19 Step number 6 out of a maximum of 20 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 -1.322975 -1.142241 -0.183546 2 6 0 -0.020796 -0.774802 -0.853371 3 1 0 0.007803 -1.189383 -1.893643 4 6 0 -1.322933 1.142270 -0.183558 5 6 0 -0.020779 0.774778 -0.853396 6 1 0 0.007834 1.189338 -1.893655 7 8 0 -1.842154 2.211706 0.088867 8 8 0 -1.842232 -2.211658 0.088885 9 8 0 -2.023465 0.000029 0.215960 10 6 0 1.176569 1.288218 -0.037027 11 6 0 2.396966 0.671949 -0.660130 12 6 0 2.396937 -0.672070 -0.660092 13 6 0 1.176504 -1.288249 -0.036965 14 1 0 1.205126 2.406042 -0.047060 15 1 0 3.179662 1.315448 -1.067900 16 1 0 3.179609 -1.315628 -1.067822 17 1 0 1.205013 -2.406075 -0.046934 18 6 0 1.039829 0.762297 1.399930 19 1 0 1.888518 1.152237 2.016188 20 1 0 0.090389 1.153404 1.850259 21 6 0 1.039775 -0.762245 1.399966 22 1 0 0.090296 -1.153261 1.850294 23 1 0 1.888422 -1.152216 2.016261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509750 0.000000 3 H 2.167400 1.120206 0.000000 4 C 2.284511 2.412338 3.183057 0.000000 5 C 2.412338 1.549580 2.222804 1.509748 0.000000 6 H 3.183047 2.222804 2.378720 2.167392 1.120187 7 O 3.404808 3.622760 4.349723 1.219631 2.504003 8 O 1.219631 2.504002 2.897946 3.404810 3.622759 9 O 1.398239 2.398857 3.160882 1.398240 2.398856 10 C 3.489458 2.521141 3.309312 2.508043 1.537440 11 C 4.166098 2.824182 3.270200 3.779678 2.427636 12 C 3.779669 2.427621 2.738105 4.166095 2.824196 13 C 2.508026 1.537424 2.196108 3.489426 2.521135 14 H 4.358926 3.502969 4.215511 2.829635 2.194093 15 H 5.205387 3.828589 4.125132 4.591885 3.252869 16 H 4.591869 3.252856 3.279980 5.205388 3.828610 17 H 2.829605 2.194083 2.514754 4.358891 3.502966 18 C 3.423084 2.926596 3.965067 2.869575 2.490487 19 H 4.518533 3.948838 4.930218 3.892608 3.467333 20 H 3.376973 3.322643 4.417270 2.476694 2.732301 21 C 2.869581 2.490481 3.477826 3.423027 2.926577 22 H 2.476683 2.732284 3.745020 3.376867 3.322591 23 H 3.892598 3.467325 4.338832 4.518481 3.948833 6 7 8 9 10 6 H 0.000000 7 O 2.897946 0.000000 8 O 4.349710 4.423364 0.000000 9 O 3.160871 2.222733 2.222735 0.000000 10 C 2.196085 3.159330 4.623650 3.458851 0.000000 11 C 2.738106 4.571869 5.181410 4.556228 1.502470 12 C 3.270218 5.181409 4.571854 4.556219 2.391702 13 C 3.309308 4.623614 3.159317 3.458819 2.576467 14 H 2.514715 3.056494 5.534259 4.035081 1.118234 15 H 3.279979 5.230681 6.244841 5.518256 2.252959 16 H 4.125167 6.244847 5.230652 5.518245 3.443069 17 H 4.215520 5.534218 3.056460 4.035037 3.694416 18 C 3.477799 3.482169 4.343906 3.371440 1.536274 19 H 4.338804 4.330699 5.380406 4.457804 2.177396 20 H 3.744997 2.820856 4.261584 2.910255 2.181699 21 C 3.965037 4.343832 3.482196 3.371405 2.507600 22 H 4.417208 4.261454 2.820891 2.910174 3.271512 23 H 4.930206 5.380336 4.330701 4.457759 3.267789 11 12 13 14 15 11 C 0.000000 12 C 1.344019 0.000000 13 C 2.391702 1.502471 0.000000 14 H 2.191670 3.357230 3.694415 0.000000 15 H 1.092236 2.174671 3.443066 2.475945 0.000000 16 H 2.174673 1.092239 2.252964 4.334901 2.631076 17 H 3.357230 2.191670 1.118235 4.812117 4.334898 18 C 2.468569 2.853566 2.507605 2.196134 3.312860 19 H 2.766202 3.278575 3.267777 2.509192 3.347430 20 H 3.442986 3.867090 3.271533 2.532106 4.252707 21 C 2.853572 2.468574 1.536276 3.487014 3.871212 22 H 3.867085 3.442989 2.181700 4.184667 4.914729 23 H 3.278607 2.766223 2.177400 4.169579 4.155564 16 17 18 19 20 16 H 0.000000 17 H 2.475947 0.000000 18 C 3.871205 3.487017 0.000000 19 H 4.155525 4.169560 1.118972 0.000000 20 H 4.914733 4.184689 1.121249 1.805769 0.000000 21 C 3.312869 2.196133 1.524542 2.182964 2.184905 22 H 4.252719 2.532116 2.184904 2.928557 2.306665 23 H 3.347452 2.509180 2.182964 2.304452 2.928543 21 22 23 21 C 0.000000 22 H 1.121249 0.000000 23 H 1.118973 1.805770 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): 1.2912775 0.9271713 0.6884755 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.0239970375 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158941599857 A.U. after 10 cycles Convg = 0.8869D-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= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000565301 -0.000035012 0.001306926 2 6 -0.001177124 0.000160848 0.000257266 3 1 -0.000065703 0.000234008 0.000849438 4 6 -0.000566830 0.000034952 0.001306663 5 6 -0.001165713 -0.000160751 0.000272119 6 1 -0.000067317 -0.000231262 0.000837689 7 8 -0.001949445 0.000156009 -0.000545921 8 8 -0.001950080 -0.000155790 -0.000546039 9 8 -0.003183478 0.000000178 -0.002614838 10 6 0.000913960 0.000629525 -0.000905566 11 6 0.000860696 -0.000392013 0.001442018 12 6 0.000861986 0.000390967 0.001441896 13 6 0.000922003 -0.000632301 -0.000902726 14 1 0.000028661 0.000018337 -0.000128384 15 1 0.000772172 0.000379439 0.000244553 16 1 0.000770472 -0.000378321 0.000245213 17 1 0.000028735 -0.000018090 -0.000128368 18 6 0.002252043 0.000088875 -0.001079565 19 1 0.000271989 -0.000019445 -0.000206219 20 1 0.000241919 0.000019174 0.000070097 21 6 0.002252356 -0.000089605 -0.001079563 22 1 0.000242283 -0.000019202 0.000070027 23 1 0.000271715 0.000019479 -0.000206716 ------------------------------------------------------------------- Cartesian Forces: Max 0.003183478 RMS 0.000919248 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000109706 Magnitude of corrector gradient = 0.0075147840 Magnitude of analytic gradient = 0.0076358462 Magnitude of difference = 0.0026293455 Angle between gradients (degrees)= 19.9674 Pt 19 Step number 7 out of a maximum of 20 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 -1.322828 -1.142237 -0.183561 2 6 0 -0.021389 -0.774531 -0.853938 3 1 0 0.009796 -1.190104 -1.891472 4 6 0 -1.322786 1.142267 -0.183571 5 6 0 -0.021354 0.774513 -0.853951 6 1 0 0.009778 1.190039 -1.891544 7 8 0 -1.842042 2.211688 0.088863 8 8 0 -1.842120 -2.211640 0.088881 9 8 0 -2.023249 0.000029 0.216023 10 6 0 1.176936 1.288313 -0.036710 11 6 0 2.396515 0.671900 -0.660432 12 6 0 2.396488 -0.672022 -0.660393 13 6 0 1.176887 -1.288348 -0.036638 14 1 0 1.205285 2.406091 -0.046680 15 1 0 3.181312 1.316668 -1.066801 16 1 0 3.181249 -1.316845 -1.066731 17 1 0 1.205178 -2.406127 -0.046549 18 6 0 1.039533 0.762272 1.399933 19 1 0 1.887782 1.152440 2.016532 20 1 0 0.089916 1.153247 1.850095 21 6 0 1.039480 -0.762221 1.399970 22 1 0 0.089823 -1.153106 1.850125 23 1 0 1.887683 -1.152418 2.016610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509422 0.000000 3 H 2.166827 1.118101 0.000000 4 C 2.284504 2.411874 3.183183 0.000000 5 C 2.411885 1.549044 2.221968 1.509429 0.000000 6 H 3.183168 2.221966 2.380143 2.166836 1.118136 7 O 3.404793 3.622314 4.350083 1.219635 2.503852 8 O 1.219636 2.503847 2.897400 3.404795 3.622324 9 O 1.398223 2.398375 3.160889 1.398224 2.398386 10 C 3.489693 2.521739 3.308309 2.508287 1.538756 11 C 4.165575 2.824158 3.267866 3.779133 2.427771 12 C 3.779125 2.427776 2.735007 4.165573 2.824162 13 C 2.508288 1.538783 2.193664 3.489677 2.521742 14 H 4.358982 3.503249 4.214863 2.829688 2.195080 15 H 5.207073 3.830890 4.125834 4.593192 3.255197 16 H 4.593168 3.255193 3.279386 5.207066 3.830890 17 H 2.829666 2.195097 2.512248 4.358954 3.503249 18 C 3.422771 2.926987 3.963014 2.869222 2.491110 19 H 4.518182 3.949398 4.928168 3.892082 3.468040 20 H 3.376514 3.322726 4.415545 2.476216 2.732707 21 C 2.869230 2.491123 3.475186 3.422714 2.926957 22 H 2.476203 2.732699 3.742635 3.376406 3.322665 23 H 3.892074 3.468054 4.336010 4.518129 3.949381 6 7 8 9 10 6 H 0.000000 7 O 2.897415 0.000000 8 O 4.350061 4.423328 0.000000 9 O 3.160879 2.222710 2.222713 0.000000 10 C 2.193701 3.159528 4.623866 3.459007 0.000000 11 C 2.735073 4.571407 5.180955 4.555645 1.502122 12 C 3.267934 5.180957 4.571392 4.555637 2.391486 13 C 3.308357 4.623845 3.159529 3.458992 2.576661 14 H 2.512279 3.056529 5.534301 4.035044 1.118182 15 H 3.279462 5.231703 6.246553 5.519658 2.253756 16 H 4.125896 6.246551 5.231666 5.519639 3.444570 17 H 4.214902 5.534267 3.056500 4.035006 3.694561 18 C 3.475227 3.481837 4.343608 3.370948 1.536080 19 H 4.336055 4.330070 5.380059 4.457134 2.177054 20 H 3.742678 2.820408 4.261115 2.909565 2.181716 21 C 3.963038 4.343536 3.481865 3.370914 2.507515 22 H 4.415521 4.260984 2.820439 2.909482 3.271465 23 H 4.928215 5.379988 4.330071 4.457088 3.267790 11 12 13 14 15 11 C 0.000000 12 C 1.343922 0.000000 13 C 2.391482 1.502117 0.000000 14 H 2.191607 3.357141 3.694562 0.000000 15 H 1.093969 2.176236 3.444570 2.476323 0.000000 16 H 2.176234 1.093964 2.253746 4.336496 2.633513 17 H 3.357139 2.191607 1.118180 4.812218 4.336498 18 C 2.468739 2.853677 2.507518 2.195975 3.313510 19 H 2.766923 3.279233 3.267771 2.508841 3.347705 20 H 3.443086 3.867096 3.271491 2.532078 4.253436 21 C 2.853682 2.468745 1.536077 3.486902 3.872232 22 H 3.867088 3.443087 2.181713 4.184496 4.915846 23 H 3.279268 2.766949 2.177048 4.169631 4.156595 16 17 18 19 20 16 H 0.000000 17 H 2.476320 0.000000 18 C 3.872223 3.486904 0.000000 19 H 4.156553 4.169610 1.118906 0.000000 20 H 4.915849 4.184520 1.121285 1.805554 0.000000 21 C 3.313518 2.195974 1.524493 2.183046 2.184788 22 H 4.253443 2.532085 2.184787 2.928462 2.306352 23 H 3.347737 2.508829 2.183045 2.304858 2.928444 21 22 23 21 C 0.000000 22 H 1.121284 0.000000 23 H 1.118905 1.805552 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): 1.2912304 0.9272594 0.6885348 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.0308331766 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158934270607 A.U. after 10 cycles Convg = 0.5231D-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= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000792197 -0.000088496 0.001272546 2 6 -0.000309408 0.000002653 0.001677199 3 1 -0.000231905 -0.000126131 -0.000419922 4 6 -0.000789665 0.000089101 0.001272572 5 6 -0.000329327 -0.000003324 0.001650584 6 1 -0.000229150 0.000121072 -0.000399125 7 8 -0.001930381 0.000163717 -0.000520714 8 8 -0.001930424 -0.000162871 -0.000520580 9 8 -0.003276746 0.000000252 -0.002493338 10 6 0.000273022 0.000411345 -0.001194458 11 6 0.001920019 0.000297570 0.001181582 12 6 0.001918906 -0.000294848 0.001182062 13 6 0.000260893 -0.000407328 -0.001198861 14 1 0.000012458 0.000014628 -0.000152946 15 1 -0.000108905 -0.000368722 0.000569132 16 1 -0.000105969 0.000367063 0.000568138 17 1 0.000012501 -0.000015036 -0.000153030 18 6 0.002251574 0.000093160 -0.001041230 19 1 0.000323889 -0.000030930 -0.000164461 20 1 0.000242121 0.000023484 0.000044560 21 6 0.002252468 -0.000093506 -0.001040870 22 1 0.000241652 -0.000023692 0.000044754 23 1 0.000324576 0.000030840 -0.000163594 ------------------------------------------------------------------- Cartesian Forces: Max 0.003276746 RMS 0.000956334 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000068147 Magnitude of corrector gradient = 0.0074420886 Magnitude of analytic gradient = 0.0079439059 Magnitude of difference = 0.0020442297 Angle between gradients (degrees)= 14.8082 Pt 19 Step number 8 out of a maximum of 20 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 -1.322877 -1.142233 -0.183715 2 6 0 -0.020896 -0.774749 -0.853677 3 1 0 0.008774 -1.189711 -1.893095 4 6 0 -1.322835 1.142262 -0.183728 5 6 0 -0.020891 0.774720 -0.853710 6 1 0 0.008843 1.189680 -1.893061 7 8 0 -1.841960 2.211692 0.088914 8 8 0 -1.842038 -2.211644 0.088932 9 8 0 -2.023144 0.000028 0.216197 10 6 0 1.176628 1.288196 -0.036799 11 6 0 2.396741 0.671930 -0.660328 12 6 0 2.396711 -0.672051 -0.660290 13 6 0 1.176552 -1.288223 -0.036743 14 1 0 1.204812 2.405884 -0.046907 15 1 0 3.179138 1.315600 -1.068859 16 1 0 3.179091 -1.315783 -1.068776 17 1 0 1.204694 -2.405916 -0.046783 18 6 0 1.039484 0.762280 1.400075 19 1 0 1.887924 1.152377 2.016670 20 1 0 0.089804 1.153306 1.850147 21 6 0 1.039429 -0.762228 1.400110 22 1 0 0.089710 -1.153162 1.850185 23 1 0 1.887831 -1.152357 2.016741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509652 0.000000 3 H 2.167378 1.119582 0.000000 4 C 2.284495 2.412220 3.183271 0.000000 5 C 2.412213 1.549468 2.222653 1.509643 0.000000 6 H 3.183264 2.222653 2.379391 2.167357 1.119521 7 O 3.404789 3.622648 4.350071 1.219633 2.503941 8 O 1.219633 2.503945 2.897979 3.404791 3.622640 9 O 1.398237 2.398731 3.161216 1.398238 2.398722 10 C 3.489427 2.521328 3.309039 2.508028 1.537873 11 C 4.165802 2.824045 3.269222 3.779366 2.427531 12 C 3.779356 2.427502 2.736791 4.165797 2.824067 13 C 2.507999 1.537830 2.195326 3.489384 2.521317 14 H 4.358563 3.502808 4.215118 2.829216 2.194078 15 H 5.205052 3.828325 4.123973 4.591434 3.252541 16 H 4.591423 3.252522 3.278156 5.205058 3.828359 17 H 2.829180 2.194050 2.513613 4.358523 3.502803 18 C 3.422910 2.926818 3.964543 2.869385 2.490802 19 H 4.518426 3.949216 4.929792 3.892407 3.467749 20 H 3.376649 3.322697 4.416803 2.476352 2.732476 21 C 2.869389 2.490784 3.477096 3.422852 2.926806 22 H 2.476342 2.732453 3.744333 3.376545 3.322650 23 H 3.892396 3.467726 4.338095 4.518375 3.949219 6 7 8 9 10 6 H 0.000000 7 O 2.897966 0.000000 8 O 4.350065 4.423336 0.000000 9 O 3.161205 2.222720 2.222722 0.000000 10 C 2.195253 3.159197 4.623531 3.458602 0.000000 11 C 2.736741 4.571522 5.181085 4.555780 1.502413 12 C 3.269202 5.181082 4.571506 4.555770 2.391634 13 C 3.308998 4.623485 3.159175 3.458559 2.576419 14 H 2.513520 3.055974 5.533834 4.034485 1.118089 15 H 3.278099 5.230186 6.244528 5.517775 2.252985 16 H 4.123986 6.244539 5.230161 5.517768 3.443187 17 H 4.215105 5.533789 3.055935 4.034435 3.694232 18 C 3.477016 3.481761 4.343558 3.370799 1.536230 19 H 4.338011 4.330176 5.380096 4.457137 2.177413 20 H 3.744260 2.820254 4.261077 2.909362 2.181731 21 C 3.964471 4.343482 3.481788 3.370762 2.507543 22 H 4.416711 4.260947 2.820292 2.909281 3.271441 23 H 4.929735 5.380026 4.330179 4.457093 3.267895 11 12 13 14 15 11 C 0.000000 12 C 1.343982 0.000000 13 C 2.391635 1.502420 0.000000 14 H 2.191706 3.357164 3.694229 0.000000 15 H 1.092407 2.174828 3.443182 2.476099 0.000000 16 H 2.174834 1.092414 2.253000 4.335066 2.631382 17 H 3.357164 2.191707 1.118092 4.811800 4.335060 18 C 2.468921 2.853853 2.507548 2.196024 3.313596 19 H 2.766956 3.279256 3.267887 2.509237 3.348786 20 H 3.443278 3.867304 3.271458 2.531997 4.253342 21 C 2.853859 2.468926 1.536236 3.486853 3.871890 22 H 3.867302 3.443283 2.181734 4.184401 4.915299 23 H 3.279285 2.766974 2.177424 4.169681 4.156827 16 17 18 19 20 16 H 0.000000 17 H 2.476106 0.000000 18 C 3.871884 3.486855 0.000000 19 H 4.156790 4.169663 1.119025 0.000000 20 H 4.915303 4.184421 1.121320 1.805815 0.000000 21 C 3.313605 2.196024 1.524508 2.183072 2.184855 22 H 4.253357 2.532009 2.184854 2.928617 2.306468 23 H 3.348802 2.509226 2.183073 2.304735 2.928607 21 22 23 21 C 0.000000 22 H 1.121321 0.000000 23 H 1.119026 1.805818 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): 1.2911878 0.9272873 0.6885764 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.0332491806 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158926536551 A.U. after 10 cycles Convg = 0.6151D-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= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000613352 -0.000055444 0.001335403 2 6 -0.000952036 0.000167579 0.000670472 3 1 -0.000129619 0.000135653 0.000478814 4 6 -0.000617812 0.000054961 0.001334963 5 6 -0.000919257 -0.000167529 0.000715230 6 1 -0.000134599 -0.000127054 0.000442554 7 8 -0.001952881 0.000160131 -0.000554574 8 8 -0.001953950 -0.000160381 -0.000554861 9 8 -0.003223164 0.000000154 -0.002618313 10 6 0.000724099 0.000499364 -0.000979192 11 6 0.000960178 -0.000277803 0.001425126 12 6 0.000962870 0.000274354 0.001424708 13 6 0.000745281 -0.000506595 -0.000972199 14 1 0.000057210 0.000101837 -0.000122915 15 1 0.000701561 0.000303105 0.000297977 16 1 0.000697021 -0.000300258 0.000299634 17 1 0.000057367 -0.000101316 -0.000122790 18 6 0.002267480 0.000114675 -0.001073104 19 1 0.000250789 -0.000040961 -0.000227384 20 1 0.000277341 0.000013386 0.000051436 21 6 0.002267314 -0.000115624 -0.001073389 22 1 0.000278266 -0.000013306 0.000051195 23 1 0.000249892 0.000041070 -0.000228793 ------------------------------------------------------------------- Cartesian Forces: Max 0.003223164 RMS 0.000909600 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000042988 Magnitude of corrector gradient = 0.0075466798 Magnitude of analytic gradient = 0.0075557014 Magnitude of difference = 0.0016274331 Angle between gradients (degrees)= 12.3722 Pt 19 Step number 9 out of a maximum of 20 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 -1.322764 -1.142229 -0.183747 2 6 0 -0.021199 -0.774590 -0.854040 3 1 0 0.009683 -1.190026 -1.892108 4 6 0 -1.322721 1.142260 -0.183756 5 6 0 -0.021142 0.774580 -0.854040 6 1 0 0.009594 1.189934 -1.892264 7 8 0 -1.841845 2.211675 0.088919 8 8 0 -1.841922 -2.211626 0.088938 9 8 0 -2.022930 0.000030 0.216286 10 6 0 1.176807 1.288222 -0.036595 11 6 0 2.396337 0.671916 -0.660592 12 6 0 2.396312 -0.672040 -0.660553 13 6 0 1.176777 -1.288264 -0.036514 14 1 0 1.205534 2.406123 -0.046243 15 1 0 3.180557 1.316610 -1.067854 16 1 0 3.180484 -1.316784 -1.067794 17 1 0 1.205436 -2.406162 -0.046107 18 6 0 1.039234 0.762261 1.400096 19 1 0 1.887139 1.152495 2.017055 20 1 0 0.089410 1.153178 1.849867 21 6 0 1.039181 -0.762210 1.400133 22 1 0 0.089318 -1.153039 1.849892 23 1 0 1.887036 -1.152472 2.017139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509477 0.000000 3 H 2.167071 1.118537 0.000000 4 C 2.284488 2.411960 3.183288 0.000000 5 C 2.411984 1.549170 2.222209 1.509495 0.000000 6 H 3.183267 2.222208 2.379960 2.167103 1.118647 7 O 3.404770 3.622389 4.350195 1.219627 2.503872 8 O 1.219628 2.503859 2.897697 3.404773 3.622413 9 O 1.398218 2.398449 3.161182 1.398218 2.398475 10 C 3.489499 2.521632 3.308598 2.508107 1.538547 11 C 4.165359 2.823877 3.267962 3.778888 2.427379 12 C 3.778881 2.427409 2.735148 4.165360 2.823868 13 C 2.508128 1.538622 2.194308 3.489501 2.521644 14 H 4.359128 3.503476 4.215396 2.829900 2.195268 15 H 5.206480 3.830154 4.125174 4.592553 3.254288 16 H 4.592521 3.254295 3.278648 5.206464 3.830131 17 H 2.829888 2.195317 2.513270 4.359108 3.503480 18 C 3.422670 2.927039 3.963585 2.869114 2.491120 19 H 4.518049 3.949506 4.928874 3.891899 3.468075 20 H 3.376199 3.322595 4.415806 2.475855 2.732522 21 C 2.869124 2.491155 3.475880 3.422614 2.926996 22 H 2.475839 2.732523 3.743029 3.376089 3.322524 23 H 3.891891 3.468115 4.336827 4.517994 3.949474 6 7 8 9 10 6 H 0.000000 7 O 2.897736 0.000000 8 O 4.350159 4.423301 0.000000 9 O 3.161172 2.222698 2.222702 0.000000 10 C 2.194437 3.159237 4.623572 3.458569 0.000000 11 C 2.735307 4.571085 5.180681 4.555246 1.502152 12 C 3.268100 5.180684 4.571071 4.555241 2.391473 13 C 3.308714 4.623568 3.159253 3.458573 2.576486 14 H 2.513400 3.056566 5.534335 4.034994 1.118311 15 H 3.278827 5.231041 6.245952 5.518938 2.253734 16 H 4.125279 6.245942 5.230997 5.518910 3.444438 17 H 4.215476 5.534308 3.056546 4.034966 3.694507 18 C 3.476018 3.481465 4.343293 3.370348 1.536113 19 H 4.336975 4.329537 5.379669 4.456409 2.177263 20 H 3.743163 2.819769 4.260613 2.908662 2.181607 21 C 3.963684 4.343223 3.481493 3.370315 2.507469 22 H 4.415836 4.260483 2.819796 2.908578 3.271273 23 H 4.929004 5.379597 4.329537 4.456362 3.267910 11 12 13 14 15 11 C 0.000000 12 C 1.343955 0.000000 13 C 2.391465 1.502139 0.000000 14 H 2.191554 3.357143 3.694511 0.000000 15 H 1.093844 2.176158 3.444440 2.476175 0.000000 16 H 2.176149 1.093831 2.253707 4.336361 2.633394 17 H 3.357141 2.191554 1.118306 4.812285 4.336370 18 C 2.469074 2.853971 2.507472 2.195868 3.314114 19 H 2.767676 3.279903 3.267883 2.508659 3.349109 20 H 3.443244 3.867224 3.271305 2.531963 4.253822 21 C 2.853975 2.469080 1.536105 3.486834 3.872718 22 H 3.867212 3.443242 2.181600 4.184364 4.916114 23 H 3.279942 2.767708 2.177245 4.169603 4.157733 16 17 18 19 20 16 H 0.000000 17 H 2.476167 0.000000 18 C 3.872707 3.486836 0.000000 19 H 4.157688 4.169580 1.118868 0.000000 20 H 4.916116 4.184392 1.121283 1.805487 0.000000 21 C 3.314120 2.195866 1.524471 2.183053 2.184728 22 H 4.253823 2.531965 2.184727 2.928412 2.306218 23 H 3.349152 2.508645 2.183051 2.304967 2.928389 21 22 23 21 C 0.000000 22 H 1.121281 0.000000 23 H 1.118865 1.805481 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): 1.2911363 0.9273755 0.6886364 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.0364521274 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158918307001 A.U. after 10 cycles Convg = 0.5432D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000720046 -0.000074207 0.001313957 2 6 -0.000471829 0.000000777 0.001430480 3 1 -0.000198781 -0.000047623 -0.000141851 4 6 -0.000712177 0.000075546 0.001314272 5 6 -0.000529234 -0.000000740 0.001349897 6 1 -0.000189846 0.000031754 -0.000076010 7 8 -0.001953960 0.000180698 -0.000539718 8 8 -0.001953208 -0.000178979 -0.000539299 9 8 -0.003296268 0.000000267 -0.002549215 10 6 0.000410864 0.000558846 -0.001169204 11 6 0.001857755 0.000201316 0.001208409 12 6 0.001854142 -0.000194478 0.001209386 13 6 0.000376306 -0.000547115 -0.001180184 14 1 -0.000016679 -0.000055989 -0.000172830 15 1 -0.000037143 -0.000316008 0.000569096 16 1 -0.000029322 0.000311388 0.000566402 17 1 -0.000016803 0.000055173 -0.000173113 18 6 0.002228075 0.000078652 -0.001092794 19 1 0.000347211 -0.000022615 -0.000177787 20 1 0.000236790 0.000027929 0.000058457 21 6 0.002229828 -0.000078674 -0.001091919 22 1 0.000235383 -0.000028327 0.000058927 23 1 0.000348942 0.000022409 -0.000175358 ------------------------------------------------------------------- Cartesian Forces: Max 0.003296268 RMS 0.000946801 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000031133 Magnitude of corrector gradient = 0.0075018518 Magnitude of analytic gradient = 0.0078647188 Magnitude of difference = 0.0013678919 Angle between gradients (degrees)= 9.8501 Pt 19 Step number 10 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 = 0.22004 NET REACTION COORDINATE UP TO THIS POINT = 4.90004 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 10 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 -1.325559 -1.142621 -0.176932 2 6 0 -0.023244 -0.774374 -0.846496 3 1 0 -0.001355 -1.186157 -1.887091 4 6 0 -1.325547 1.142617 -0.177005 5 6 0 -0.023443 0.774250 -0.846663 6 1 0 -0.000746 1.186295 -1.886506 7 8 0 -1.849166 2.212158 0.086675 8 8 0 -1.849254 -2.212134 0.086702 9 8 0 -2.034931 0.000009 0.206179 10 6 0 1.178749 1.290488 -0.042335 11 6 0 2.403795 0.671930 -0.654229 12 6 0 2.403705 -0.672025 -0.654212 13 6 0 1.178350 -1.290405 -0.042469 14 1 0 1.203492 2.407557 -0.056931 15 1 0 3.195313 1.314152 -1.044729 16 1 0 3.195300 -1.314368 -1.044559 17 1 0 1.203120 -2.407501 -0.056954 18 6 0 1.050187 0.762794 1.394741 19 1 0 1.906431 1.150187 2.003038 20 1 0 0.105677 1.154835 1.854347 21 6 0 1.050096 -0.762714 1.394740 22 1 0 0.105582 -1.154627 1.854507 23 1 0 1.906434 -1.150211 2.002917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509949 0.000000 3 H 2.163343 1.119322 0.000000 4 C 2.285238 2.412274 3.178218 0.000000 5 C 2.412144 1.548624 2.219499 1.509838 0.000000 6 H 3.178305 2.219538 2.372452 2.163192 1.118735 7 O 3.405613 3.622731 4.342661 1.219681 2.504389 8 O 1.219680 2.504461 2.891923 3.405608 3.622602 9 O 1.398423 2.398891 3.150269 1.398431 2.398751 10 C 3.494237 2.520935 3.305985 2.512270 1.535809 11 C 4.174744 2.831834 3.279815 3.789100 2.437004 12 C 3.789019 2.436705 2.751115 4.174682 2.831925 13 C 2.511867 1.535114 2.192076 3.493879 2.520681 14 H 4.360534 3.500426 4.209029 2.830287 2.190146 15 H 5.217958 3.841920 4.144853 4.606576 3.269727 16 H 4.606565 3.269534 3.308308 5.217997 3.842109 17 H 2.829936 2.189624 2.508355 4.360265 3.500235 18 C 3.427087 2.922034 3.959112 2.873806 2.485298 19 H 4.522719 3.943022 4.922525 3.898502 3.462158 20 H 3.384203 3.321599 4.414754 2.484942 2.730746 21 C 2.873712 2.485022 3.472070 3.427003 2.922095 22 H 2.484965 2.730679 3.743258 3.384154 3.321677 23 H 3.898406 3.461800 4.332794 4.522700 3.943105 6 7 8 9 10 6 H 0.000000 7 O 2.891798 0.000000 8 O 4.342793 4.424292 0.000000 9 O 3.150319 2.223149 2.223135 0.000000 10 C 2.191581 3.167711 4.631826 3.472007 0.000000 11 C 2.750436 4.583549 5.191843 4.571003 1.502586 12 C 3.279220 5.191757 4.583509 4.570929 2.392982 13 C 3.305265 4.631466 3.167436 3.471623 2.580892 14 H 2.507790 3.062274 5.539082 4.043871 1.117439 15 H 3.307526 5.247215 6.257994 5.535991 2.252084 16 H 4.144503 6.258013 5.247215 5.535996 3.443284 17 H 4.208554 5.538803 3.061992 4.043553 3.698098 18 C 3.471368 3.495417 4.355218 3.393003 1.536287 19 H 4.332110 4.347958 5.392839 4.481734 2.175490 20 H 3.742498 2.839720 4.275839 2.938074 2.183412 21 C 3.958470 4.355069 3.495427 3.392907 2.509457 22 H 4.414340 4.275689 2.839865 2.938020 3.275406 23 H 4.921809 5.392777 4.347959 4.481699 3.266434 11 12 13 14 15 11 C 0.000000 12 C 1.343955 0.000000 13 C 2.393058 1.502704 0.000000 14 H 2.193147 3.358732 3.698076 0.000000 15 H 1.091531 2.173487 3.443310 2.477626 0.000000 16 H 2.173527 1.091604 2.252299 4.335371 2.628521 17 H 3.358758 2.193171 1.117465 4.815059 4.335348 18 C 2.457395 2.844104 2.509507 2.199113 3.294932 19 H 2.745390 3.260171 3.266602 2.513678 3.313154 20 H 3.436204 3.861505 3.275322 2.535250 4.239797 21 C 2.844113 2.457374 1.536384 3.490201 3.855690 22 H 3.861587 3.436270 2.183526 4.189053 4.903762 23 H 3.260059 2.745228 2.175629 4.170709 4.125826 16 17 18 19 20 16 H 0.000000 17 H 2.477718 0.000000 18 C 3.855685 3.490213 0.000000 19 H 4.125902 4.170774 1.119487 0.000000 20 H 4.903713 4.188997 1.121175 1.806888 0.000000 21 C 3.294906 2.199126 1.525509 2.182321 2.186358 22 H 4.239866 2.535344 2.186360 2.928700 2.309462 23 H 3.312889 2.513662 2.182344 2.300398 2.928828 21 22 23 21 C 0.000000 22 H 1.121200 0.000000 23 H 1.119529 1.806962 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): 1.2942931 0.9232253 0.6850563 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.7908599628 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.159345710297 A.U. after 12 cycles Convg = 0.2800D-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= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001421389 0.000120061 -0.000260757 2 6 -0.000785643 0.000281110 -0.000192863 3 1 -0.000068704 -0.000125820 -0.000048477 4 6 -0.001442351 -0.000129892 -0.000257875 5 6 -0.000337362 -0.000207658 0.000310154 6 1 -0.000117345 0.000206059 -0.000388049 7 8 -0.001460428 -0.000113584 0.000058206 8 8 -0.001461066 0.000110836 0.000056654 9 8 -0.002166257 0.000000120 -0.001275154 10 6 0.000825191 -0.000738336 0.000342906 11 6 -0.000084517 -0.000334286 0.000567010 12 6 -0.000070853 0.000286011 0.000559999 13 6 0.001184337 0.000634253 0.000504364 14 1 0.000358388 0.000399771 0.000105693 15 1 0.000994081 0.000705027 -0.000248932 16 1 0.000943893 -0.000680363 -0.000233997 17 1 0.000368123 -0.000404864 0.000112143 18 6 0.002162850 0.000144147 0.000295241 19 1 -0.000086904 -0.000021187 -0.000057540 20 1 0.000297985 -0.000077179 -0.000077252 21 6 0.002162987 -0.000161332 0.000295742 22 1 0.000316432 0.000079919 -0.000086974 23 1 -0.000111446 0.000027187 -0.000080242 ------------------------------------------------------------------- Cartesian Forces: Max 0.002166257 RMS 0.000699228 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 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 -1.327567 -1.142351 -0.179174 2 6 0 -0.023935 -0.774250 -0.847861 3 1 0 -0.000540 -1.187543 -1.887374 4 6 0 -1.327475 1.142420 -0.179096 5 6 0 -0.023400 0.774460 -0.847531 6 1 0 -0.001440 1.187227 -1.888474 7 8 0 -1.849992 2.211741 0.087252 8 8 0 -1.850052 -2.211669 0.087269 9 8 0 -2.035848 0.000053 0.206250 10 6 0 1.179878 1.289314 -0.041128 11 6 0 2.403593 0.671988 -0.655693 12 6 0 2.403629 -0.672157 -0.655637 13 6 0 1.180433 -1.289553 -0.040710 14 1 0 1.209628 2.407841 -0.052501 15 1 0 3.197628 1.316387 -1.046186 16 1 0 3.197386 -1.316525 -1.046308 17 1 0 1.209932 -2.408032 -0.052136 18 6 0 1.051696 0.762594 1.396540 19 1 0 1.904769 1.151642 2.006964 20 1 0 0.105620 1.153530 1.853082 21 6 0 1.051688 -0.762584 1.396609 22 1 0 0.105536 -1.153487 1.852884 23 1 0 1.904487 -1.151575 2.007292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510660 0.000000 3 H 2.163559 1.118904 0.000000 4 C 2.284772 2.412485 3.179260 0.000000 5 C 2.412823 1.548710 2.220641 1.510897 0.000000 6 H 3.179191 2.220535 2.374770 2.163874 1.120009 7 O 3.404974 3.622853 4.344508 1.219595 2.505202 8 O 1.219600 2.505064 2.892878 3.404989 3.623186 9 O 1.398321 2.399685 3.152162 1.398316 2.400022 10 C 3.495616 2.521563 3.307088 2.515438 1.537283 11 C 4.176177 2.832213 3.279443 3.790689 2.436719 12 C 3.790768 2.437302 2.750059 4.176232 2.831959 13 C 2.516128 1.538679 2.194373 3.496175 2.521968 14 H 4.365463 3.504280 4.214030 2.837993 2.195533 15 H 5.222499 3.845591 4.147957 4.610712 3.272335 16 H 4.610581 3.272668 3.309194 5.222340 3.845152 17 H 2.838483 2.196555 2.514545 4.365806 3.504571 18 C 3.431120 2.925099 3.961606 2.878775 2.488338 19 H 4.526544 3.947022 4.926242 3.902094 3.465292 20 H 3.384547 3.320875 4.413944 2.486691 2.730138 21 C 2.878918 2.488924 3.474524 3.431078 2.924805 22 H 2.486597 2.730312 3.741916 3.384324 3.320519 23 H 3.902164 3.465989 4.335763 4.526398 3.946691 6 7 8 9 10 6 H 0.000000 7 O 2.893142 0.000000 8 O 4.344355 4.423410 0.000000 9 O 3.152153 2.222671 2.222699 0.000000 10 C 2.195136 3.169774 4.631829 3.473368 0.000000 11 C 2.751256 4.584299 5.192396 4.571989 1.502086 12 C 3.280480 5.192499 4.584300 4.572053 2.392186 13 C 3.308398 4.632376 3.170255 3.473980 2.578867 14 H 2.515429 3.069081 5.542657 4.049384 1.118981 15 H 3.310615 5.250221 6.261867 5.539911 2.254372 16 H 4.148555 6.261761 5.250039 5.539767 3.445450 17 H 4.214908 5.543002 3.069446 4.049781 3.697484 18 C 3.475734 3.497721 4.356670 3.395760 1.536474 19 H 4.336973 4.348257 5.394050 4.482990 2.176948 20 H 3.743239 2.839434 4.274028 2.937423 2.181857 21 C 3.962652 4.356693 3.497759 3.395799 2.508745 22 H 4.414538 4.273910 2.839273 2.937275 3.272425 23 H 4.927428 5.393937 4.348201 4.482883 3.267877 11 12 13 14 15 11 C 0.000000 12 C 1.344145 0.000000 13 C 2.392063 1.501839 0.000000 14 H 2.191479 3.357946 3.697528 0.000000 15 H 1.094636 2.176528 3.445429 2.476051 0.000000 16 H 2.176436 1.094480 2.253898 4.337020 2.632913 17 H 3.357921 2.191435 1.118927 4.815873 4.337093 18 C 2.459166 2.845639 2.508698 2.198067 3.298276 19 H 2.751115 3.265662 3.267578 2.510508 3.319691 20 H 3.436061 3.861043 3.272663 2.534438 4.241792 21 C 2.845626 2.459194 1.536280 3.489478 3.859330 22 H 3.860878 3.435925 2.181654 4.187191 4.905703 23 H 3.265880 2.751395 2.176603 4.170733 4.133616 16 17 18 19 20 16 H 0.000000 17 H 2.475831 0.000000 18 C 3.859304 3.489494 0.000000 19 H 4.133422 4.170608 1.118799 0.000000 20 H 4.905778 4.187373 1.120858 1.805719 0.000000 21 C 3.298290 2.198045 1.525178 2.182783 2.185156 22 H 4.241630 2.534299 2.185140 2.928242 2.307018 23 H 3.320131 2.510445 2.182731 2.303217 2.928005 21 22 23 21 C 0.000000 22 H 1.120801 0.000000 23 H 1.118711 1.805566 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): 1.2937709 0.9219613 0.6847239 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.6640678672 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.159372418811 A.U. after 11 cycles Convg = 0.3759D-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= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000329905 0.000209526 0.000165311 2 6 0.000397049 -0.000362089 0.001472134 3 1 0.000023828 -0.000098324 -0.000126871 4 6 -0.000272854 -0.000180570 0.000175286 5 6 -0.000515158 0.000207809 0.000489043 6 1 0.000105256 -0.000051942 0.000503888 7 8 -0.001580427 0.000097117 -0.000147628 8 8 -0.001574419 -0.000090427 -0.000141640 9 8 -0.002127502 0.000008456 -0.001758131 10 6 0.000321518 0.000523441 -0.000099831 11 6 0.001700610 0.000197091 0.000103839 12 6 0.001686755 -0.000101912 0.000117201 13 6 -0.000389941 -0.000324288 -0.000436562 14 1 -0.000172677 -0.000543421 -0.000167877 15 1 -0.000643534 -0.000602465 0.000395349 16 1 -0.000536996 0.000550017 0.000360528 17 1 -0.000188224 0.000551849 -0.000178633 18 6 0.001672351 -0.000025808 -0.000463282 19 1 0.000309460 0.000047400 -0.000056738 20 1 0.000058824 0.000056129 0.000120113 21 6 0.001676336 0.000056244 -0.000459925 22 1 0.000018644 -0.000064071 0.000138308 23 1 0.000361007 -0.000059764 -0.000003881 ------------------------------------------------------------------- Cartesian Forces: Max 0.002127502 RMS 0.000676854 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000226753 Magnitude of corrector gradient = 0.0050595294 Magnitude of analytic gradient = 0.0056223714 Magnitude of difference = 0.0030672798 Angle between gradients (degrees)= 32.8386 Pt 20 Step number 2 out of a maximum of 20 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 -1.326958 -1.142443 -0.179287 2 6 0 -0.022460 -0.774841 -0.846979 3 1 0 0.000334 -1.187802 -1.887768 4 6 0 -1.327058 1.142352 -0.179579 5 6 0 -0.023724 0.774249 -0.847900 6 1 0 0.002523 1.188370 -1.885417 7 8 0 -1.849842 2.211590 0.087285 8 8 0 -1.849980 -2.211624 0.087309 9 8 0 -2.035291 -0.000043 0.206139 10 6 0 1.180132 1.289482 -0.040265 11 6 0 2.403887 0.671863 -0.655373 12 6 0 2.403645 -0.671851 -0.655409 13 6 0 1.178375 -1.288944 -0.041213 14 1 0 1.204922 2.406242 -0.055090 15 1 0 3.192666 1.314470 -1.049860 16 1 0 3.193013 -1.314781 -1.049272 17 1 0 1.203624 -2.405847 -0.055674 18 6 0 1.052248 0.762696 1.397033 19 1 0 1.907282 1.151160 2.006228 20 1 0 0.106801 1.154374 1.855033 21 6 0 1.052044 -0.762544 1.396922 22 1 0 0.106699 -1.153973 1.855692 23 1 0 1.907703 -1.151343 2.005448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510848 0.000000 3 H 2.163948 1.119954 0.000000 4 C 2.284795 2.413094 3.179543 0.000000 5 C 2.412297 1.549091 2.220709 1.510242 0.000000 6 H 3.179794 2.221075 2.376174 2.163280 1.117419 7 O 3.404997 3.623664 4.345095 1.219751 2.505041 8 O 1.219743 2.505408 2.893579 3.404972 3.622881 9 O 1.398344 2.400178 3.152616 1.398370 2.399360 10 C 3.495581 2.521595 3.307888 2.515363 1.538508 11 C 4.175831 2.831399 3.279362 3.790473 2.437384 12 C 3.790192 2.435835 2.749694 4.175630 2.832027 13 C 2.513409 1.534786 2.192664 3.493929 2.520427 14 H 4.361078 3.500406 4.210331 2.832637 2.191236 15 H 5.217406 3.839716 4.141792 4.605965 3.267689 16 H 4.606161 3.266761 3.303392 5.217750 3.840833 17 H 2.831133 2.188522 2.507610 4.359979 3.499574 18 C 3.431466 2.924826 3.962434 2.879399 2.489492 19 H 4.527405 3.946413 4.926499 3.903689 3.466539 20 H 3.386663 3.322566 4.416523 2.489125 2.732650 21 C 2.878959 2.487932 3.475072 3.431342 2.925446 22 H 2.489306 2.732189 3.745123 3.386900 3.323321 23 H 3.903354 3.464625 4.335495 4.527588 3.947140 6 7 8 9 10 6 H 0.000000 7 O 2.893059 0.000000 8 O 4.345500 4.423214 0.000000 9 O 3.152716 2.222575 2.222510 0.000000 10 C 2.191249 3.169747 4.632018 3.473115 0.000000 11 C 2.747060 4.584377 5.192442 4.571647 1.502460 12 C 3.277000 5.192108 4.584306 4.571405 2.392115 13 C 3.304664 4.630373 3.168405 3.471325 2.578427 14 H 2.505807 3.064269 5.538717 4.044431 1.117134 15 H 3.300163 5.246410 6.257378 5.535071 2.251711 16 H 4.140548 6.257592 5.246706 5.535319 3.442670 17 H 4.208207 5.537583 3.063113 4.043144 3.695436 18 C 3.472405 3.498122 4.357165 3.396011 1.536126 19 H 4.332942 4.350039 5.395145 4.484358 2.176238 20 H 3.742057 2.840966 4.275954 2.939402 2.182303 21 C 3.959963 4.356783 3.498094 3.395733 2.508530 22 H 4.415124 4.275784 2.841549 2.939506 3.273741 23 H 4.923697 5.395166 4.350130 4.484440 3.266792 11 12 13 14 15 11 C 0.000000 12 C 1.343713 0.000000 13 C 2.392454 1.503106 0.000000 14 H 2.192243 3.357376 3.695308 0.000000 15 H 1.091209 2.173388 3.442747 2.476421 0.000000 16 H 2.173622 1.091600 2.252913 4.334388 2.629252 17 H 3.357465 2.192368 1.117282 4.812090 4.334220 18 C 2.459176 2.845473 2.508723 2.198457 3.297443 19 H 2.749629 3.264055 3.267634 2.513478 3.319420 20 H 3.436795 3.861724 3.273198 2.534090 4.241061 21 C 2.845508 2.459089 1.536650 3.488970 3.857849 22 H 3.862149 3.437155 2.182878 4.187160 4.904960 23 H 3.263471 2.748824 2.177079 4.170867 4.131135 16 17 18 19 20 16 H 0.000000 17 H 2.476961 0.000000 18 C 3.857875 3.488974 0.000000 19 H 4.131592 4.171196 1.119423 0.000000 20 H 4.904735 4.186765 1.121180 1.806822 0.000000 21 C 3.297361 2.198513 1.525240 2.182876 2.185846 22 H 4.241464 2.534513 2.185875 2.928890 2.308347 23 H 3.318140 2.513510 2.183007 2.302504 2.929540 21 22 23 21 C 0.000000 22 H 1.121322 0.000000 23 H 1.119652 1.807221 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): 1.2938573 0.9221898 0.6849164 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.7108019273 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.159360610937 A.U. after 11 cycles Convg = 0.2802D-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= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000628093 -0.000067451 0.000373151 2 6 -0.001810070 0.000765162 -0.000309920 3 1 0.000003114 0.000065461 0.000355024 4 6 -0.000747771 -0.000001408 0.000360496 5 6 0.000559004 -0.000299938 0.002104537 6 1 -0.000180738 0.000272340 -0.001077207 7 8 -0.001405254 -0.000141621 -0.000242260 8 8 -0.001412478 0.000132764 -0.000255455 9 8 -0.002068604 -0.000016416 -0.001835370 10 6 -0.000314313 -0.000688893 -0.000424588 11 6 -0.000307324 -0.000250996 0.000717122 12 6 -0.000269780 0.000002770 0.000677618 13 6 0.001609523 0.000152731 0.000532473 14 1 0.000304099 0.000603345 0.000125963 15 1 0.001214117 0.000818653 -0.000239796 16 1 0.000943001 -0.000684925 -0.000152291 17 1 0.000348030 -0.000623958 0.000155235 18 6 0.001863918 0.000151384 -0.000181881 19 1 -0.000039877 -0.000055296 -0.000154630 20 1 0.000272144 -0.000051252 -0.000005360 21 6 0.001867676 -0.000240254 -0.000182600 22 1 0.000374363 0.000069350 -0.000055614 23 1 -0.000174686 0.000088447 -0.000284649 ------------------------------------------------------------------- Cartesian Forces: Max 0.002104537 RMS 0.000762537 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000311750 Magnitude of corrector gradient = 0.0049218892 Magnitude of analytic gradient = 0.0063341088 Magnitude of difference = 0.0047675933 Angle between gradients (degrees)= 48.1301 Pt 20 Step number 3 out of a maximum of 20 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 -1.326732 -1.142326 -0.179205 2 6 0 -0.024961 -0.773689 -0.848858 3 1 0 0.001036 -1.187829 -1.885982 4 6 0 -1.326427 1.142546 -0.178721 5 6 0 -0.022095 0.774893 -0.846879 6 1 0 -0.002945 1.186648 -1.890808 7 8 0 -1.849433 2.211794 0.087259 8 8 0 -1.849404 -2.211634 0.087284 9 8 0 -2.034658 0.000145 0.206542 10 6 0 1.177798 1.288976 -0.041692 11 6 0 2.402597 0.671956 -0.655739 12 6 0 2.402875 -0.672334 -0.655609 13 6 0 1.181076 -1.290115 -0.039654 14 1 0 1.208537 2.407802 -0.053023 15 1 0 3.198978 1.316768 -1.043757 16 1 0 3.197826 -1.316709 -1.044765 17 1 0 1.210446 -2.408605 -0.051694 18 6 0 1.051167 0.762546 1.396178 19 1 0 1.906231 1.151261 2.004713 20 1 0 0.106294 1.153991 1.854974 21 6 0 1.051367 -0.762673 1.396423 22 1 0 0.106260 -1.154311 1.853845 23 1 0 1.905181 -1.150938 2.006146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509614 0.000000 3 H 2.162897 1.117056 0.000000 4 C 2.284872 2.411400 3.179236 0.000000 5 C 2.413212 1.548586 2.220934 1.510922 0.000000 6 H 3.179011 2.220150 2.374485 2.164438 1.122362 7 O 3.405047 3.621895 4.344578 1.219661 2.505288 8 O 1.219681 2.504524 2.892418 3.405111 3.623681 9 O 1.398285 2.398243 3.151823 1.398248 2.400071 10 C 3.493252 2.520463 3.304653 2.512243 1.533737 11 C 4.174518 2.832000 3.277162 3.788749 2.434391 12 C 3.789171 2.437623 2.747432 4.174794 2.830464 13 C 2.516031 1.541438 2.193600 3.496391 2.522596 14 H 4.364278 3.503820 4.212643 2.835969 2.193412 15 H 5.222704 3.847308 4.148395 4.610632 3.272262 16 H 4.609905 3.274081 3.308129 5.221765 3.844716 17 H 2.838484 2.198784 2.513479 4.366066 3.505158 18 C 3.429981 2.925449 3.959711 2.877093 2.486634 19 H 4.525715 3.946873 4.923273 3.900967 3.462899 20 H 3.385930 3.323234 4.414743 2.487718 2.731339 21 C 2.877863 2.489957 3.472482 3.429991 2.923838 22 H 2.487348 2.732525 3.741457 3.385184 3.321477 23 H 3.901422 3.466815 4.333103 4.525152 3.944993 6 7 8 9 10 6 H 0.000000 7 O 2.893647 0.000000 8 O 4.344028 4.423428 0.000000 9 O 3.151908 2.222595 2.222725 0.000000 10 C 2.196327 3.167389 4.629779 3.470242 0.000000 11 C 2.752623 4.582893 5.191020 4.569912 1.502630 12 C 3.281691 5.191549 4.582926 4.570255 2.392581 13 C 3.311047 4.632868 3.170034 3.473662 2.579094 14 H 2.517213 3.067455 5.541650 4.047530 1.119306 15 H 3.314625 5.250403 6.262191 5.539647 2.256119 16 H 4.150604 6.261520 5.249472 5.538841 3.446194 17 H 4.216693 5.543488 3.069332 4.049625 3.697738 18 C 3.477828 3.496723 4.355716 3.393936 1.536435 19 H 4.338351 4.348146 5.393552 4.482086 2.176546 20 H 3.747517 2.840534 4.275151 2.938088 2.182587 21 C 3.964506 4.356146 3.496828 3.394297 2.508669 22 H 4.417515 4.275070 2.839593 2.937670 3.272752 23 H 4.928641 5.393257 4.347875 4.481729 3.267400 11 12 13 14 15 11 C 0.000000 12 C 1.344291 0.000000 13 C 2.391945 1.501282 0.000000 14 H 2.191394 3.358094 3.698044 0.000000 15 H 1.095702 2.177376 3.446156 2.476644 0.000000 16 H 2.176814 1.094809 2.253494 4.337373 2.633477 17 H 3.357968 2.191172 1.118940 4.816408 4.337839 18 C 2.458645 2.845316 2.508367 2.198140 3.297504 19 H 2.748476 3.263353 3.265824 2.509970 3.315382 20 H 3.436430 3.861707 3.273901 2.535239 4.241914 21 C 2.845233 2.458774 1.535362 3.489629 3.858858 22 H 3.860885 3.435710 2.181515 4.188056 4.905837 23 H 3.264353 2.749854 2.174625 4.170146 4.131028 16 17 18 19 20 16 H 0.000000 17 H 2.475501 0.000000 18 C 3.858710 3.489685 0.000000 19 H 4.130183 4.169601 1.119174 0.000000 20 H 4.906161 4.188870 1.120941 1.806157 0.000000 21 C 3.297520 2.198054 1.525218 2.182648 2.185643 22 H 4.241001 2.534474 2.185555 2.928877 2.308303 23 H 3.317599 2.509798 2.182389 2.302200 2.927721 21 22 23 21 C 0.000000 22 H 1.120644 0.000000 23 H 1.118709 1.805360 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): 1.2937827 0.9225875 0.6850367 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.7081166425 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.159324557934 A.U. after 11 cycles Convg = 0.3961D-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= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000920004 0.000106409 0.000159551 2 6 0.002421436 -0.000885378 0.003187120 3 1 -0.000098279 -0.000341100 -0.001169269 4 6 -0.000610500 0.000051500 0.000216645 5 6 -0.002562887 -0.000041567 -0.001854727 6 1 0.000266022 -0.000359016 0.001806541 7 8 -0.001523350 0.000000240 -0.000159178 8 8 -0.001493510 0.000024174 -0.000122416 9 8 -0.002354875 0.000049632 -0.001584791 10 6 0.002252036 0.001166588 0.000362358 11 6 0.002321210 0.000419517 0.000072888 12 6 0.002241951 0.000107625 0.000154203 13 6 -0.001723641 -0.000056735 -0.001628659 14 1 -0.000191852 -0.000635329 -0.000123257 15 1 -0.001301170 -0.001009314 0.000549397 16 1 -0.000699960 0.000704237 0.000352001 17 1 -0.000253483 0.000636231 -0.000167251 18 6 0.001845814 0.000028567 -0.000131457 19 1 0.000109373 0.000000686 -0.000113494 20 1 0.000125405 0.000004797 0.000024667 21 6 0.001855008 0.000139774 -0.000120988 22 1 -0.000086153 -0.000047830 0.000118797 23 1 0.000381409 -0.000063707 0.000171318 ------------------------------------------------------------------- Cartesian Forces: Max 0.003187120 RMS 0.001081937 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000809111 Magnitude of corrector gradient = 0.0055240246 Magnitude of analytic gradient = 0.0089872412 Magnitude of difference = 0.0086338706 Angle between gradients (degrees)= 68.2820 Pt 20 Step number 4 out of a maximum of 20 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 -1.326469 -1.142484 -0.178979 2 6 0 -0.021132 -0.775343 -0.846420 3 1 0 -0.002529 -1.187037 -1.890927 4 6 0 -1.326726 1.142304 -0.179580 5 6 0 -0.025386 0.773597 -0.849414 6 1 0 0.003171 1.188849 -1.883734 7 8 0 -1.848923 2.211732 0.087417 8 8 0 -1.849128 -2.211786 0.087414 9 8 0 -2.034202 -0.000105 0.207215 10 6 0 1.181282 1.290109 -0.039582 11 6 0 2.403737 0.672032 -0.655195 12 6 0 2.403378 -0.671824 -0.655262 13 6 0 1.176752 -1.288692 -0.042164 14 1 0 1.207002 2.407056 -0.054233 15 1 0 3.194558 1.314410 -1.047009 16 1 0 3.196301 -1.314975 -1.045360 17 1 0 1.205027 -2.406323 -0.055248 18 6 0 1.051232 0.762747 1.396621 19 1 0 1.906543 1.150720 2.005324 20 1 0 0.106557 1.154908 1.854580 21 6 0 1.050861 -0.762514 1.396430 22 1 0 0.106305 -1.154280 1.855861 23 1 0 1.907419 -1.151023 2.004018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511349 0.000000 3 H 2.164617 1.122868 0.000000 4 C 2.284789 2.413840 3.179314 0.000000 5 C 2.411155 1.548948 2.220215 1.509340 0.000000 6 H 3.179504 2.221410 2.375904 2.162159 1.114930 7 O 3.405098 3.624292 4.344496 1.219694 2.504231 8 O 1.219649 2.505391 2.893764 3.405013 3.621628 9 O 1.398235 2.400748 3.152571 1.398296 2.398004 10 C 3.496535 2.522475 3.311365 2.516257 1.542291 11 C 4.175367 2.830451 3.282268 3.789949 2.438990 12 C 3.789476 2.434236 2.753307 4.175046 2.832989 13 C 2.511216 1.531431 2.195213 3.492281 2.519885 14 H 4.362714 3.501933 4.213539 2.834622 2.195286 15 H 5.218189 3.840308 4.146179 4.606958 3.271018 16 H 4.608234 3.268433 3.311173 5.219729 3.844450 17 H 2.832149 2.188496 2.512880 4.360962 3.500929 18 C 3.430143 2.923511 3.964850 2.878048 2.490762 19 H 4.525741 3.944375 4.928532 3.902294 3.467578 20 H 3.386287 3.322285 4.418759 2.488426 2.733933 21 C 2.877150 2.485903 3.478012 3.430024 2.926049 22 H 2.488684 2.731695 3.748511 3.386871 3.324539 23 H 3.901741 3.462000 4.338178 4.526273 3.947400 6 7 8 9 10 6 H 0.000000 7 O 2.891708 0.000000 8 O 4.345199 4.423518 0.000000 9 O 3.152232 2.222815 2.222642 0.000000 10 C 2.190684 3.169804 4.632794 3.473457 0.000000 11 C 2.745747 4.583368 5.191795 4.570648 1.501797 12 C 3.276010 5.191197 4.583324 4.570251 2.392021 13 C 3.302557 4.628657 3.166203 3.468843 2.578806 14 H 2.506055 3.065434 5.540189 4.045761 1.117339 15 H 3.301640 5.246790 6.257774 5.535428 2.251396 16 H 4.143440 6.259004 5.248219 5.536785 3.443597 17 H 4.208691 5.538357 3.063668 4.043684 3.696541 18 C 3.469975 3.496352 4.355911 3.393602 1.535481 19 H 4.330018 4.348291 5.393504 4.481860 2.174183 20 H 3.739898 2.839656 4.275770 2.937808 2.182009 21 C 3.957898 4.355273 3.496262 3.393099 2.508467 22 H 4.414234 4.275552 2.840676 2.938014 3.274648 23 H 4.920953 5.393662 4.348590 4.482131 3.265379 11 12 13 14 15 11 C 0.000000 12 C 1.343856 0.000000 13 C 2.392851 1.503671 0.000000 14 H 2.191720 3.357388 3.695891 0.000000 15 H 1.091589 2.173604 3.443457 2.475856 0.000000 16 H 2.174531 1.092953 2.255144 4.335108 2.629386 17 H 3.357545 2.191928 1.118065 4.813379 4.334244 18 C 2.459155 2.845438 2.508836 2.198407 3.296894 19 H 2.748582 3.263010 3.267343 2.511875 3.317004 20 H 3.436448 3.861560 3.273245 2.534250 4.240332 21 C 2.845587 2.459059 1.536966 3.489267 3.857389 22 H 3.862514 3.437303 2.183213 4.188449 4.904936 23 H 3.262096 2.747249 2.177082 4.169761 4.128420 16 17 18 19 20 16 H 0.000000 17 H 2.477203 0.000000 18 C 3.857657 3.489209 0.000000 19 H 4.129141 4.170208 1.119196 0.000000 20 H 4.904742 4.187654 1.120683 1.806292 0.000000 21 C 3.297039 2.198464 1.525261 2.182523 2.185891 22 H 4.241578 2.535180 2.186042 2.928519 2.309189 23 H 3.314634 2.511913 2.182774 2.301743 2.929634 21 22 23 21 C 0.000000 22 H 1.121046 0.000000 23 H 1.119729 1.807201 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): 1.2938329 0.9226698 0.6851156 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.7360893261 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.159295149245 A.U. after 11 cycles Convg = 0.4106D-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= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000369867 -0.000089884 0.000397770 2 6 -0.004077645 0.000862636 -0.002948755 3 1 0.000271669 0.000438378 0.002018614 4 6 -0.000958252 -0.000124720 0.000297132 5 6 0.003191294 0.000294731 0.004492188 6 1 -0.000268265 0.000614538 -0.002478927 7 8 -0.001514766 -0.000050828 -0.000153454 8 8 -0.001585006 -0.000006206 -0.000216993 9 8 -0.002346971 -0.000074120 -0.001735883 10 6 -0.002124994 -0.001048187 -0.001664667 11 6 0.000182346 -0.000486023 0.000786002 12 6 0.000362181 -0.000278937 0.000657214 13 6 0.003502750 -0.000615091 0.001120786 14 1 0.000119071 0.000351473 0.000052188 15 1 0.000996324 0.000672237 -0.000259893 16 1 0.000090726 -0.000183756 0.000052383 17 1 0.000131616 -0.000211487 0.000072403 18 6 0.002169007 0.000004964 -0.000164938 19 1 0.000090581 -0.000022801 0.000106560 20 1 -0.000002951 0.000021385 0.000079860 21 6 0.002113426 -0.000187080 -0.000213144 22 1 0.000252161 0.000039643 -0.000016048 23 1 -0.000224436 0.000079135 -0.000280396 ------------------------------------------------------------------- Cartesian Forces: Max 0.004492188 RMS 0.001303693 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0001325340 Magnitude of corrector gradient = 0.0064535761 Magnitude of analytic gradient = 0.0108292914 Magnitude of difference = 0.0117211889 Angle between gradients (degrees)= 81.1368 Pt 20 Step number 5 out of a maximum of 20 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 -1.326307 -1.142321 -0.179461 2 6 0 -0.025682 -0.773464 -0.849995 3 1 0 0.002722 -1.188926 -1.883640 4 6 0 -1.326093 1.142481 -0.179026 5 6 0 -0.020859 0.775217 -0.846674 6 1 0 -0.003003 1.186849 -1.891929 7 8 0 -1.848571 2.211823 0.087414 8 8 0 -1.848555 -2.211737 0.087462 9 8 0 -2.033501 0.000125 0.207692 10 6 0 1.176762 1.288707 -0.042044 11 6 0 2.402668 0.671784 -0.655519 12 6 0 2.402885 -0.672204 -0.655388 13 6 0 1.181000 -1.290092 -0.039478 14 1 0 1.205348 2.406728 -0.055518 15 1 0 3.197697 1.315464 -1.043644 16 1 0 3.195765 -1.315176 -1.044887 17 1 0 1.205716 -2.407041 -0.055076 18 6 0 1.050656 0.762613 1.396519 19 1 0 1.908372 1.150354 2.003198 20 1 0 0.107056 1.155159 1.856724 21 6 0 1.050847 -0.762677 1.396675 22 1 0 0.107206 -1.155294 1.856064 23 1 0 1.907836 -1.150230 2.003854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509071 0.000000 3 H 2.161647 1.114378 0.000000 4 C 2.284802 2.410832 3.179138 0.000000 5 C 2.413778 1.548693 2.221196 1.511381 0.000000 6 H 3.179420 2.220128 2.375796 2.164849 1.123529 7 O 3.405035 3.621270 4.344817 1.219617 2.505372 8 O 1.219689 2.504061 2.891127 3.405108 3.624221 9 O 1.398283 2.397598 3.151780 1.398196 2.400663 10 C 3.492010 2.520160 3.302803 2.510862 1.531469 11 C 4.174071 2.832569 3.275708 3.788438 2.433254 12 C 3.788719 2.438456 2.745249 4.174360 2.829515 13 C 2.515555 1.542700 2.190778 3.496054 2.522207 14 H 4.361237 3.501464 4.209164 2.832272 2.188912 15 H 5.220549 3.845945 4.145531 4.608922 3.269521 16 H 4.607383 3.272485 3.303781 5.218907 3.841315 17 H 2.833042 2.194723 2.504924 4.361711 3.501125 18 C 3.429642 2.926578 3.958044 2.876730 2.486004 19 H 4.525871 3.947449 4.920492 3.901785 3.461854 20 H 3.388067 3.326190 4.415422 2.489650 2.732962 21 C 2.877359 2.491296 3.469974 3.429621 2.923403 22 H 2.489678 2.736094 3.741315 3.387581 3.323863 23 H 3.902129 3.467694 4.329384 4.525460 3.943694 6 7 8 9 10 6 H 0.000000 7 O 2.893872 0.000000 8 O 4.344472 4.423560 0.000000 9 O 3.152720 2.222672 2.222835 0.000000 10 C 2.196428 3.165682 4.628436 3.468227 0.000000 11 C 2.753409 4.582216 5.190338 4.569010 1.503260 12 C 3.282288 5.190785 4.582219 4.569295 2.392643 13 C 3.311899 4.632257 3.169187 3.472573 2.578803 14 H 2.514085 3.063469 5.538681 4.043656 1.118467 15 H 3.313701 5.248578 6.259809 5.537273 2.255681 16 H 4.148461 6.258367 5.247019 5.535720 3.444165 17 H 4.213203 5.539212 3.063827 4.044258 3.695884 18 C 3.479090 3.495638 4.354976 3.392156 1.536926 19 H 4.338975 4.348744 5.393348 4.481655 2.176560 20 H 3.750403 2.841034 4.276763 2.938605 2.183444 21 C 3.965623 4.355277 3.495761 3.392455 2.508773 22 H 4.420999 4.276759 2.840604 2.938495 3.274126 23 H 4.928527 5.393212 4.348544 4.481479 3.266280 11 12 13 14 15 11 C 0.000000 12 C 1.343987 0.000000 13 C 2.391847 1.501378 0.000000 14 H 2.191713 3.357641 3.696934 0.000000 15 H 1.094092 2.175613 3.444465 2.477237 0.000000 16 H 2.174538 1.092603 2.251834 4.335109 2.630641 17 H 3.357437 2.191632 1.117332 4.813768 4.336162 18 C 2.459074 2.845618 2.508520 2.198966 3.296942 19 H 2.746295 3.261033 3.264563 2.512177 3.312532 20 H 3.437274 3.862744 3.275392 2.535614 4.241449 21 C 2.845451 2.459096 1.535461 3.489679 3.857822 22 H 3.862047 3.436700 2.182724 4.189040 4.905515 23 H 3.261419 2.746844 2.173260 4.169707 4.126819 16 17 18 19 20 16 H 0.000000 17 H 2.476326 0.000000 18 C 3.857352 3.489682 0.000000 19 H 4.126383 4.169565 1.119857 0.000000 20 H 4.905306 4.189428 1.120831 1.807268 0.000000 21 C 3.296536 2.198976 1.525290 2.182408 2.186432 22 H 4.240315 2.534966 2.186240 2.929480 2.310453 23 H 3.313728 2.512317 2.182335 2.300584 2.929040 21 22 23 21 C 0.000000 22 H 1.120556 0.000000 23 H 1.119506 1.806691 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): 1.2937256 0.9229869 0.6853089 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.7504198502 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.159271233640 A.U. after 11 cycles Convg = 0.4576D-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= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001170324 0.000144881 0.000273408 2 6 0.003489828 -0.000329237 0.004969266 3 1 -0.000235771 -0.000716901 -0.002793497 4 6 -0.000316711 0.000065699 0.000395531 5 6 -0.004329078 -0.000554278 -0.003292274 6 1 0.000348342 -0.000530659 0.002424715 7 8 -0.001634397 0.000062521 -0.000202657 8 8 -0.001516716 0.000033692 -0.000119662 9 8 -0.002464990 0.000077740 -0.001673129 10 6 0.003236918 0.000907907 0.000886144 11 6 0.001312721 0.000424782 0.000545171 12 6 0.001070168 0.000362049 0.000692141 13 6 -0.002573656 0.000968624 -0.001929853 14 1 0.000084543 -0.000039313 0.000110473 15 1 -0.000521002 -0.000300135 0.000212445 16 1 0.000436728 -0.000244412 -0.000136714 17 1 0.000188911 -0.000360222 0.000153392 18 6 0.002359852 0.000153872 -0.000247135 19 1 -0.000296259 -0.000064706 -0.000251590 20 1 0.000155072 -0.000039513 -0.000015514 21 6 0.002493374 -0.000059331 -0.000147729 22 1 -0.000033520 -0.000022700 0.000020615 23 1 -0.000084034 0.000059640 0.000126453 ------------------------------------------------------------------- Cartesian Forces: Max 0.004969266 RMS 0.001411571 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0001810477 Magnitude of corrector gradient = 0.0075082751 Magnitude of analytic gradient = 0.0117253879 Magnitude of difference = 0.0131639172 Angle between gradients (degrees)= 83.2910 Pt 20 Step number 6 out of a maximum of 20 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 -1.326158 -1.142416 -0.179144 2 6 0 -0.021227 -0.775045 -0.847038 3 1 0 -0.003065 -1.186645 -1.892115 4 6 0 -1.326140 1.142404 -0.179408 5 6 0 -0.025301 0.773697 -0.849899 6 1 0 0.001669 1.188475 -1.885103 7 8 0 -1.848378 2.211853 0.087490 8 8 0 -1.848501 -2.211787 0.087476 9 8 0 -2.033371 -0.000026 0.207972 10 6 0 1.180454 1.289935 -0.039925 11 6 0 2.402842 0.672080 -0.655505 12 6 0 2.402632 -0.672008 -0.655540 13 6 0 1.177196 -1.289020 -0.041709 14 1 0 1.207732 2.407613 -0.053716 15 1 0 3.197478 1.315543 -1.043315 16 1 0 3.198615 -1.316098 -1.042430 17 1 0 1.208363 -2.407921 -0.053202 18 6 0 1.050556 0.762652 1.396502 19 1 0 1.906777 1.150339 2.004004 20 1 0 0.106764 1.155164 1.855698 21 6 0 1.050370 -0.762587 1.396487 22 1 0 0.106512 -1.154994 1.855854 23 1 0 1.906615 -1.150280 2.004027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511254 0.000000 3 H 2.164901 1.123356 0.000000 4 C 2.284820 2.413532 3.179365 0.000000 5 C 2.411147 1.548751 2.220282 1.509200 0.000000 6 H 3.179068 2.221152 2.375136 2.162081 1.115533 7 O 3.405133 3.624002 4.344400 1.219709 2.504116 8 O 1.219625 2.505289 2.894016 3.405097 3.621581 9 O 1.398236 2.400505 3.152867 1.398351 2.397933 10 C 3.495543 2.521828 3.311310 2.514803 1.541560 11 C 4.174297 2.829658 3.282141 3.788558 2.438030 12 C 3.788418 2.433594 2.753425 4.174031 2.832437 13 C 2.511406 1.532626 2.197157 3.492488 2.520709 14 H 4.363374 3.502715 4.214787 2.834971 2.196351 15 H 5.220309 3.843064 4.150287 4.608625 3.273730 16 H 4.609664 3.270826 3.315039 5.221345 3.846810 17 H 2.835694 2.192795 2.518069 4.363993 3.504190 18 C 3.429389 2.923474 3.965460 2.876871 2.490764 19 H 4.524901 3.943697 4.928360 3.901166 3.466922 20 H 3.387141 3.323684 4.420660 2.488982 2.735547 21 C 2.876590 2.486339 3.479146 3.429320 2.926344 22 H 2.488758 2.732453 3.749703 3.387154 3.325406 23 H 3.900912 3.462072 4.339138 4.524874 3.947009 6 7 8 9 10 6 H 0.000000 7 O 2.891557 0.000000 8 O 4.344650 4.423641 0.000000 9 O 3.151966 2.222870 2.222742 0.000000 10 C 2.191919 3.168595 4.631724 3.471906 0.000000 11 C 2.746671 4.582118 5.190629 4.569169 1.501637 12 C 3.276865 5.190360 4.582044 4.568954 2.392054 13 C 3.304232 4.628920 3.165917 3.468658 2.578958 14 H 2.508956 3.065626 5.540700 4.045980 1.118095 15 H 3.307256 5.248118 6.259605 5.536987 2.252960 16 H 4.147704 6.260615 5.249032 5.537981 3.445199 17 H 4.212604 5.541279 3.066379 4.046605 3.697985 18 C 3.471371 3.495356 4.354925 3.391886 1.535651 19 H 4.330825 4.347531 5.392503 4.480383 2.173633 20 H 3.742425 2.840023 4.276217 2.937626 2.182742 21 C 3.959199 4.354711 3.495303 3.391685 2.508596 22 H 4.415608 4.276022 2.840079 2.937442 3.274906 23 H 4.921780 5.392311 4.347512 4.480222 3.264920 11 12 13 14 15 11 C 0.000000 12 C 1.344088 0.000000 13 C 2.392669 1.503059 0.000000 14 H 2.191463 3.357684 3.696778 0.000000 15 H 1.093566 2.175433 3.445069 2.476088 0.000000 16 H 2.176194 1.094589 2.255729 4.336726 2.631641 17 H 3.357969 2.191457 1.119394 4.815534 4.336022 18 C 2.459189 2.845564 2.508753 2.198575 3.296614 19 H 2.747326 3.261900 3.266144 2.510700 3.313511 20 H 3.436784 3.862109 3.274143 2.535078 4.240579 21 C 2.845720 2.459194 1.536758 3.489702 3.857633 22 H 3.862415 3.436938 2.182904 4.189428 4.905385 23 H 3.261954 2.747376 2.176312 4.169094 4.127093 16 17 18 19 20 16 H 0.000000 17 H 2.476238 0.000000 18 C 3.857945 3.489852 0.000000 19 H 4.127095 4.169063 1.119140 0.000000 20 H 4.905693 4.189629 1.120567 1.806118 0.000000 21 C 3.296915 2.198563 1.525239 2.182154 2.186100 22 H 4.241121 2.535428 2.186227 2.928730 2.310158 23 H 3.313255 2.510260 2.182024 2.300618 2.928572 21 22 23 21 C 0.000000 22 H 1.120655 0.000000 23 H 1.119181 1.806197 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): 1.2936477 0.9230342 0.6853160 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.7409241596 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.159286526848 A.U. after 11 cycles Convg = 0.3271D-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= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000321688 -0.000026742 0.000412236 2 6 -0.003600320 0.000101023 -0.002802704 3 1 0.000355041 0.000509384 0.002379686 4 6 -0.001213316 -0.000107664 0.000311733 5 6 0.002891711 0.000369493 0.004106943 6 1 -0.000154365 0.000554258 -0.002093284 7 8 -0.001509025 -0.000077031 -0.000133708 8 8 -0.001640041 -0.000042089 -0.000209994 9 8 -0.002407934 -0.000044653 -0.001727642 10 6 -0.001763131 -0.000447189 -0.001651709 11 6 0.001479852 -0.000179319 0.000621050 12 6 0.001655290 -0.000359828 0.000518529 13 6 0.002836124 -0.001198818 0.000539497 14 1 -0.000025592 -0.000103182 0.000002323 15 1 -0.000115882 -0.000151309 0.000029308 16 1 -0.000774931 0.000527752 0.000273265 17 1 -0.000210679 0.000677449 -0.000086283 18 6 0.002273996 -0.000000967 -0.000271620 19 1 0.000120198 0.000013156 0.000184638 20 1 -0.000061328 0.000027987 0.000018204 21 6 0.002105111 0.000014624 -0.000409835 22 1 -0.000000148 0.000007352 0.000048634 23 1 0.000081057 -0.000063688 -0.000059265 ------------------------------------------------------------------- Cartesian Forces: Max 0.004106943 RMS 0.001237185 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0001392057 Magnitude of corrector gradient = 0.0069807344 Magnitude of analytic gradient = 0.0102768334 Magnitude of difference = 0.0109879281 Angle between gradients (degrees)= 76.4529 Pt 20 Step number 7 out of a maximum of 20 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 -1.326480 -1.142391 -0.179628 2 6 0 -0.024616 -0.774095 -0.849263 3 1 0 0.002718 -1.188935 -1.885087 4 6 0 -1.326518 1.142379 -0.179595 5 6 0 -0.021702 0.774837 -0.847318 6 1 0 -0.000529 1.187414 -1.890113 7 8 0 -1.848620 2.211793 0.087523 8 8 0 -1.848700 -2.211814 0.087576 9 8 0 -2.033755 0.000044 0.207963 10 6 0 1.178107 1.289110 -0.041288 11 6 0 2.403380 0.671830 -0.655452 12 6 0 2.403424 -0.672024 -0.655392 13 6 0 1.179975 -1.289643 -0.040120 14 1 0 1.206103 2.406832 -0.054474 15 1 0 3.195084 1.314544 -1.046697 16 1 0 3.194588 -1.314591 -1.046843 17 1 0 1.204751 -2.406314 -0.055031 18 6 0 1.050651 0.762660 1.396736 19 1 0 1.906391 1.150637 2.004929 20 1 0 0.106166 1.154839 1.855261 21 6 0 1.050622 -0.762553 1.396763 22 1 0 0.106142 -1.154618 1.855462 23 1 0 1.906584 -1.150726 2.004767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509604 0.000000 3 H 2.162759 1.116141 0.000000 4 C 2.284770 2.411696 3.179717 0.000000 5 C 2.413300 1.548935 2.221252 1.511122 0.000000 6 H 3.179921 2.220690 2.376356 2.164751 1.121646 7 O 3.405077 3.622166 4.345525 1.219667 2.505275 8 O 1.219745 2.504393 2.892305 3.405094 3.623814 9 O 1.398435 2.398678 3.153055 1.398325 2.400475 10 C 3.493464 2.521147 3.304821 2.512729 1.534178 11 C 4.174885 2.832565 3.276831 3.789458 2.434839 12 C 3.789431 2.437906 2.746404 4.175035 2.830455 13 C 2.514650 1.539982 2.190886 3.495239 2.521443 14 H 4.361952 3.502093 4.210560 2.833491 2.190780 15 H 5.218514 3.842898 4.142645 4.607212 3.267835 16 H 4.606709 3.270236 3.302495 5.218162 3.840577 17 H 2.831989 2.192325 2.505195 4.360741 3.500232 18 C 3.429999 2.926146 3.959451 2.877489 2.487140 19 H 4.525674 3.947125 4.922377 3.901784 3.463247 20 H 3.386815 3.324507 4.415222 2.488650 2.732158 21 C 2.877482 2.490162 3.471375 3.429937 2.923926 22 H 2.488805 2.734490 3.742137 3.386764 3.323275 23 H 3.901840 3.466537 4.330951 4.525784 3.944676 6 7 8 9 10 6 H 0.000000 7 O 2.894103 0.000000 8 O 4.345312 4.423607 0.000000 9 O 3.153693 2.222749 2.222848 0.000000 10 C 2.194921 3.166862 4.629755 3.469852 0.000000 11 C 2.751180 4.582902 5.191115 4.570005 1.503171 12 C 3.280402 5.191166 4.582959 4.570078 2.392607 13 C 3.309362 4.631278 3.168529 3.471729 2.578754 14 H 2.512471 3.064235 5.539304 4.044525 1.118151 15 H 3.307485 5.246948 6.257918 5.535598 2.253817 16 H 4.144865 6.257484 5.246586 5.535193 3.443340 17 H 4.211307 5.538078 3.062961 4.043222 3.695546 18 C 3.476892 3.495683 4.355184 3.392392 1.536655 19 H 4.336941 4.347713 5.392868 4.480815 2.176368 20 H 3.747035 2.839584 4.275578 2.937074 2.182656 21 C 3.963691 4.355049 3.495768 3.392371 2.508699 22 H 4.418804 4.275445 2.839805 2.937116 3.273924 23 H 4.926873 5.392951 4.347837 4.480965 3.266470 11 12 13 14 15 11 C 0.000000 12 C 1.343854 0.000000 13 C 2.392223 1.502279 0.000000 14 H 2.192003 3.357683 3.696596 0.000000 15 H 1.092223 2.174005 3.443204 2.476620 0.000000 16 H 2.173722 1.091817 2.252282 4.334496 2.629135 17 H 3.357408 2.192034 1.117045 4.813147 4.334699 18 C 2.459594 2.845970 2.508631 2.198518 3.297505 19 H 2.748432 3.262889 3.265712 2.511886 3.316628 20 H 3.437175 3.862409 3.274299 2.534648 4.241260 21 C 2.845874 2.459596 1.535966 3.489308 3.857921 22 H 3.862370 3.437266 2.182793 4.188281 4.905187 23 H 3.262711 2.748173 2.174586 4.169817 4.129071 16 17 18 19 20 16 H 0.000000 17 H 2.476893 0.000000 18 C 3.857786 3.489093 0.000000 19 H 4.129178 4.169848 1.119248 0.000000 20 H 4.904961 4.187830 1.120760 1.806441 0.000000 21 C 3.297355 2.198502 1.525213 2.182316 2.186003 22 H 4.241163 2.534496 2.185974 2.928726 2.309457 23 H 3.316343 2.512337 2.182515 2.301363 2.929077 21 22 23 21 C 0.000000 22 H 1.120786 0.000000 23 H 1.119383 1.806627 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): 1.2936616 0.9228030 0.6852328 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.7409329652 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.159317144255 A.U. after 11 cycles Convg = 0.4315D-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= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001059381 0.000044807 0.000445207 2 6 0.001822061 0.000220159 0.003230093 3 1 -0.000221632 -0.000443995 -0.001795422 4 6 -0.000305538 0.000015761 0.000523804 5 6 -0.002616644 -0.000335969 -0.001534424 6 1 0.000145267 -0.000315624 0.001376917 7 8 -0.001592227 -0.000031812 -0.000270256 8 8 -0.001477333 0.000147878 -0.000209600 9 8 -0.002218978 0.000012736 -0.001914489 10 6 0.001976388 0.000253721 0.000352603 11 6 0.000166054 -0.000044283 0.000815724 12 6 0.000146624 0.000276389 0.000871817 13 6 -0.000988435 0.000907050 -0.001032712 14 1 0.000087281 0.000065405 0.000039340 15 1 0.000533215 0.000459169 -0.000101740 16 1 0.000817115 -0.000602447 -0.000218377 17 1 0.000275408 -0.000618664 0.000132441 18 6 0.002094100 0.000058059 -0.000427197 19 1 0.000039461 0.000025447 -0.000088100 20 1 0.000061690 -0.000003129 0.000060846 21 6 0.002258839 -0.000128330 -0.000292763 22 1 0.000078069 -0.000006192 0.000004805 23 1 -0.000021405 0.000043864 0.000031483 ------------------------------------------------------------------- Cartesian Forces: Max 0.003230093 RMS 0.000964063 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000714780 Magnitude of corrector gradient = 0.0062370174 Magnitude of analytic gradient = 0.0080081076 Magnitude of difference = 0.0075576552 Angle between gradients (degrees)= 62.6380 Pt 20 Step number 8 out of a maximum of 20 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 -1.326551 -1.142376 -0.179522 2 6 0 -0.022151 -0.774661 -0.847589 3 1 0 -0.000528 -1.187427 -1.890105 4 6 0 -1.326444 1.142418 -0.179600 5 6 0 -0.024292 0.774138 -0.849119 6 1 0 0.001760 1.188370 -1.886710 7 8 0 -1.848843 2.211795 0.087481 8 8 0 -1.848925 -2.211716 0.087476 9 8 0 -2.033995 -0.000002 0.207612 10 6 0 1.179989 1.289540 -0.040103 11 6 0 2.402771 0.672004 -0.655976 12 6 0 2.402607 -0.672076 -0.655992 13 6 0 1.178475 -1.289215 -0.040873 14 1 0 1.207396 2.407212 -0.053133 15 1 0 3.196510 1.316136 -1.046130 16 1 0 3.195969 -1.316203 -1.046461 17 1 0 1.208365 -2.407768 -0.052408 18 6 0 1.050634 0.762585 1.396764 19 1 0 1.905020 1.151086 2.006058 20 1 0 0.105447 1.154248 1.854510 21 6 0 1.050532 -0.762578 1.396761 22 1 0 0.105279 -1.154120 1.854326 23 1 0 1.904582 -1.151045 2.006234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510956 0.000000 3 H 2.164823 1.121464 0.000000 4 C 2.284794 2.413002 3.179946 0.000000 5 C 2.411901 1.548801 2.220800 1.509796 0.000000 6 H 3.179824 2.221224 2.375800 2.163437 1.117525 7 O 3.405077 3.623545 4.345322 1.219755 2.504608 8 O 1.219693 2.505310 2.894229 3.405075 3.622406 9 O 1.398345 2.400221 3.153630 1.398458 2.398932 10 C 3.495197 2.521527 3.309304 2.514619 1.539623 11 C 4.174546 2.830160 3.279696 3.788835 2.436878 12 C 3.788776 2.434478 2.750214 4.174345 2.831726 13 C 2.513154 1.535272 2.195465 3.493809 2.521376 14 H 4.363077 3.502465 4.213665 2.834791 2.194899 15 H 5.220477 3.843258 4.147430 4.608488 3.272024 16 H 4.608144 3.269422 3.308461 5.220008 3.844289 17 H 2.836049 2.193974 2.515509 4.364087 3.504101 18 C 3.429951 2.924228 3.963709 2.877445 2.489897 19 H 4.525460 3.945351 4.927458 3.901222 3.466464 20 H 3.385614 3.322394 4.417783 2.487580 2.733299 21 C 2.877402 2.487549 3.476882 3.429860 2.925871 22 H 2.487331 2.731405 3.746074 3.385376 3.323189 23 H 3.901003 3.463852 4.337306 4.525193 3.947141 6 7 8 9 10 6 H 0.000000 7 O 2.893019 0.000000 8 O 4.345461 4.423512 0.000000 9 O 3.153206 2.222782 2.222693 0.000000 10 C 2.192810 3.168700 4.631349 3.471883 0.000000 11 C 2.747034 4.582566 5.190904 4.569712 1.501947 12 C 3.277193 5.190789 4.582440 4.569565 2.392080 13 C 3.306086 4.630141 3.167433 3.470414 2.578756 14 H 2.510207 3.065706 5.540341 4.045897 1.118084 15 H 3.305953 5.248129 6.259970 5.537352 2.253697 16 H 4.145103 6.259611 5.247734 5.536931 3.444826 17 H 4.213404 5.541341 3.066761 4.046955 3.697438 18 C 3.473130 3.495911 4.355244 3.392720 1.535904 19 H 4.333294 4.347129 5.392727 4.480541 2.175228 20 H 3.742812 2.839022 4.274540 2.936285 2.182316 21 C 3.960720 4.355168 3.495867 3.392625 2.508491 22 H 4.415125 4.274310 2.838870 2.936009 3.273430 23 H 4.924287 5.392449 4.346892 4.480215 3.266341 11 12 13 14 15 11 C 0.000000 12 C 1.344080 0.000000 13 C 2.392412 1.502575 0.000000 14 H 2.191641 3.357675 3.696561 0.000000 15 H 1.094142 2.176115 3.445412 2.476502 0.000000 16 H 2.175915 1.093979 2.254378 4.336467 2.632339 17 H 3.357961 2.191610 1.119012 4.814981 4.336781 18 C 2.459720 2.846030 2.508591 2.198084 3.298322 19 H 2.750219 3.264663 3.266936 2.510936 3.318289 20 H 3.436975 3.861997 3.273282 2.534426 4.242003 21 C 2.846104 2.459693 1.536395 3.489179 3.859273 22 H 3.861971 3.436827 2.182151 4.187619 4.906172 23 H 3.264822 2.750433 2.176458 4.169923 4.131946 16 17 18 19 20 16 H 0.000000 17 H 2.475930 0.000000 18 C 3.859167 3.489430 0.000000 19 H 4.131821 4.169899 1.118995 0.000000 20 H 4.906127 4.188164 1.120852 1.805946 0.000000 21 C 3.298293 2.198102 1.525163 2.182545 2.185621 22 H 4.241840 2.534575 2.185594 2.928492 2.308368 23 H 3.318720 2.510394 2.182353 2.302131 2.928187 21 22 23 21 C 0.000000 22 H 1.120792 0.000000 23 H 1.118823 1.805707 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): 1.2935486 0.9227874 0.6852381 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.7238982834 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.159327845571 A.U. after 10 cycles Convg = 0.8001D-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= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000443635 -0.000009857 0.000428475 2 6 -0.001944150 -0.000114280 -0.000992418 3 1 0.000132388 0.000297731 0.001316148 4 6 -0.001028272 -0.000017777 0.000385916 5 6 0.001382758 0.000162658 0.002483824 6 1 -0.000128648 0.000244794 -0.000931850 7 8 -0.001450509 -0.000159137 -0.000213739 8 8 -0.001535191 0.000063324 -0.000258103 9 8 -0.002172134 0.000010483 -0.001876168 10 6 -0.000766027 -0.000169254 -0.001031632 11 6 0.001588028 0.000125184 0.000462054 12 6 0.001426652 -0.000111357 0.000451733 13 6 0.001433285 -0.000715728 0.000029550 14 1 0.000017605 -0.000027778 -0.000033299 15 1 -0.000388396 -0.000408943 0.000236066 16 1 -0.000342933 0.000324354 0.000234803 17 1 -0.000144049 0.000503642 -0.000113937 18 6 0.001952640 0.000019523 -0.000317592 19 1 0.000210207 0.000016448 0.000049609 20 1 0.000061704 0.000020954 0.000030596 21 6 0.001821288 0.000049676 -0.000414593 22 1 0.000023996 -0.000023895 0.000085006 23 1 0.000293394 -0.000080763 -0.000010447 ------------------------------------------------------------------- Cartesian Forces: Max 0.002483824 RMS 0.000832723 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000382867 Magnitude of corrector gradient = 0.0054415903 Magnitude of analytic gradient = 0.0069171188 Magnitude of difference = 0.0053794182 Angle between gradients (degrees)= 49.8706 Pt 20 Step number 9 out of a maximum of 20 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 -1.326670 -1.142381 -0.179770 2 6 0 -0.023957 -0.774339 -0.848747 3 1 0 0.002345 -1.188607 -1.886682 4 6 0 -1.326674 1.142388 -0.179746 5 6 0 -0.022342 0.774658 -0.847648 6 1 0 0.001162 1.188000 -1.888689 7 8 0 -1.848930 2.211744 0.087483 8 8 0 -1.849008 -2.211727 0.087521 9 8 0 -2.034107 0.000049 0.207546 10 6 0 1.178618 1.289175 -0.040813 11 6 0 2.403178 0.671874 -0.655826 12 6 0 2.403247 -0.672016 -0.655749 13 6 0 1.179614 -1.289443 -0.040134 14 1 0 1.206645 2.406947 -0.053425 15 1 0 3.192833 1.314634 -1.050051 16 1 0 3.194008 -1.315280 -1.048975 17 1 0 1.205752 -2.406565 -0.053733 18 6 0 1.050562 0.762629 1.396867 19 1 0 1.904677 1.151323 2.006602 20 1 0 0.104899 1.154075 1.854150 21 6 0 1.050521 -0.762538 1.396930 22 1 0 0.104842 -1.153919 1.854345 23 1 0 1.904819 -1.151336 2.006581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509982 0.000000 3 H 2.163785 1.117863 0.000000 4 C 2.284769 2.412152 3.180166 0.000000 5 C 2.412959 1.548998 2.221398 1.510829 0.000000 6 H 3.180286 2.221010 2.376608 2.164652 1.120344 7 O 3.405045 3.622671 4.345910 1.219707 2.505217 8 O 1.219747 2.504695 2.893400 3.405048 3.623499 9 O 1.398437 2.399195 3.153701 1.398354 2.400136 10 C 3.494029 2.521315 3.306093 2.513431 1.535582 11 C 4.174915 2.831913 3.277254 3.789437 2.435263 12 C 3.789469 2.437013 2.747070 4.175039 2.830754 13 C 2.514475 1.538756 2.192230 3.494964 2.521366 14 H 4.362497 3.502499 4.211790 2.834215 2.192161 15 H 5.217300 3.840842 4.140699 4.605763 3.266480 16 H 4.606728 3.269251 3.302198 5.218454 3.840999 17 H 2.833232 2.192804 2.508248 4.361665 3.501241 18 C 3.430172 2.925687 3.960780 2.877704 2.487794 19 H 4.525804 3.947254 4.924611 3.901516 3.464393 20 H 3.385252 3.322806 4.415031 2.487222 2.731275 21 C 2.877725 2.489519 3.473084 3.430117 2.924403 22 H 2.487365 2.732650 3.742592 3.385232 3.322101 23 H 3.901632 3.466295 4.333393 4.525897 3.945887 6 7 8 9 10 6 H 0.000000 7 O 2.894158 0.000000 8 O 4.345881 4.423471 0.000000 9 O 3.154005 2.222678 2.222751 0.000000 10 C 2.193463 3.167592 4.630259 3.470609 0.000000 11 C 2.748821 4.583026 5.191224 4.570148 1.502947 12 C 3.278690 5.191288 4.583103 4.570236 2.392516 13 C 3.308116 4.631055 3.168511 3.471618 2.578618 14 H 2.511417 3.065045 5.539768 4.045211 1.118195 15 H 3.302441 5.245776 6.256953 5.534490 2.253059 16 H 4.143162 6.258007 5.246642 5.535532 3.444034 17 H 4.211768 5.538935 3.064225 4.044347 3.695861 18 C 3.475207 3.495923 4.355306 3.392815 1.536416 19 H 4.335666 4.347076 5.392878 4.480630 2.176712 20 H 3.744430 2.838525 4.274033 2.935716 2.182203 21 C 3.962454 4.355206 3.495994 3.392801 2.508593 22 H 4.416519 4.273958 2.838690 2.935761 3.273122 23 H 4.926412 5.392947 4.347234 4.480776 3.267306 11 12 13 14 15 11 C 0.000000 12 C 1.343890 0.000000 13 C 2.392268 1.502489 0.000000 14 H 2.192044 3.357776 3.696512 0.000000 15 H 1.091838 2.173868 3.442993 2.476157 0.000000 16 H 2.174571 1.092574 2.253045 4.335401 2.629915 17 H 3.357548 2.192048 1.117510 4.813511 4.334566 18 C 2.459950 2.846260 2.508510 2.198065 3.298703 19 H 2.750799 3.265156 3.266830 2.511483 3.321015 20 H 3.437235 3.862202 3.273240 2.534240 4.242110 21 C 2.846230 2.459990 1.536049 3.489059 3.858997 22 H 3.862231 3.437363 2.182327 4.187281 4.905605 23 H 3.265099 2.750669 2.175784 4.170426 4.133158 16 17 18 19 20 16 H 0.000000 17 H 2.476806 0.000000 18 C 3.859302 3.488856 0.000000 19 H 4.133165 4.170377 1.119094 0.000000 20 H 4.905960 4.186891 1.120989 1.806225 0.000000 21 C 3.298865 2.198032 1.525166 2.182692 2.185556 22 H 4.242434 2.534144 2.185596 2.928605 2.307995 23 H 3.320438 2.511810 2.182835 2.302659 2.928800 21 22 23 21 C 0.000000 22 H 1.121034 0.000000 23 H 1.119225 1.806405 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): 1.2935830 0.9227140 0.6852223 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.7326720005 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.159333985125 A.U. after 11 cycles Convg = 0.2192D-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= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000885396 0.000000462 0.000443679 2 6 0.000848796 0.000156035 0.001962599 3 1 -0.000165299 -0.000174897 -0.000768228 4 6 -0.000469998 0.000026875 0.000482861 5 6 -0.001559684 -0.000235001 -0.000379734 6 1 -0.000012594 -0.000161825 0.000625887 7 8 -0.001524590 -0.000084188 -0.000281222 8 8 -0.001468832 0.000146751 -0.000244835 9 8 -0.002154376 -0.000008108 -0.001937265 10 6 0.001382884 0.000149129 0.000160936 11 6 -0.000015562 -0.000283105 0.000731535 12 6 0.000396214 0.000018553 0.000696514 13 6 -0.000216051 0.000477060 -0.000681013 14 1 0.000055337 0.000003360 -0.000027246 15 1 0.000814028 0.000588643 -0.000100708 16 1 0.000448215 -0.000265919 0.000013045 17 1 0.000172868 -0.000358863 0.000031201 18 6 0.001851839 0.000053134 -0.000351130 19 1 0.000141966 0.000010760 -0.000108219 20 1 0.000149700 0.000000547 0.000058267 21 6 0.001953690 -0.000100715 -0.000280596 22 1 0.000178239 0.000003777 0.000017612 23 1 0.000078605 0.000037534 -0.000063941 ------------------------------------------------------------------- Cartesian Forces: Max 0.002154376 RMS 0.000719783 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000204079 Magnitude of corrector gradient = 0.0052691603 Magnitude of analytic gradient = 0.0059789692 Magnitude of difference = 0.0040041258 Angle between gradients (degrees)= 41.1023 Pt 20 Step number 10 out of a maximum of 20 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 -1.326495 -1.142392 -0.179510 2 6 0 -0.022540 -0.774579 -0.847804 3 1 0 0.001019 -1.188072 -1.888541 4 6 0 -1.326474 1.142403 -0.179664 5 6 0 -0.023959 0.774202 -0.848927 6 1 0 0.001167 1.188009 -1.887983 7 8 0 -1.848883 2.211737 0.087439 8 8 0 -1.848985 -2.211698 0.087443 9 8 0 -2.033984 -0.000006 0.207392 10 6 0 1.179829 1.289473 -0.039997 11 6 0 2.402646 0.671995 -0.656038 12 6 0 2.402452 -0.672080 -0.656092 13 6 0 1.178616 -1.289212 -0.040628 14 1 0 1.207142 2.407076 -0.052945 15 1 0 3.196258 1.316499 -1.047259 16 1 0 3.193773 -1.315771 -1.049105 17 1 0 1.207291 -2.407332 -0.052680 18 6 0 1.050417 0.762595 1.396825 19 1 0 1.904075 1.151370 2.006961 20 1 0 0.104624 1.153959 1.853890 21 6 0 1.050327 -0.762563 1.396795 22 1 0 0.104508 -1.153786 1.853893 23 1 0 1.903877 -1.151388 2.006921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510696 0.000000 3 H 2.164525 1.120119 0.000000 4 C 2.284794 2.412773 3.180191 0.000000 5 C 2.412064 1.548782 2.220798 1.509977 0.000000 6 H 3.179990 2.221326 2.376081 2.164039 1.118706 7 O 3.405045 3.623298 4.345726 1.219726 2.504722 8 O 1.219703 2.505174 2.893931 3.405048 3.622583 9 O 1.398313 2.399856 3.153677 1.398385 2.399044 10 C 3.495009 2.521617 3.308313 2.514496 1.539148 11 C 4.174395 2.830350 3.278220 3.788740 2.436404 12 C 3.788584 2.434717 2.748101 4.174233 2.831323 13 C 2.513250 1.535954 2.193569 3.493931 2.521351 14 H 4.362804 3.502406 4.212984 2.834548 2.194419 15 H 5.220577 3.843573 4.146105 4.608485 3.271578 16 H 4.606417 3.267734 3.303731 5.218350 3.842117 17 H 2.834825 2.193306 2.512384 4.363107 3.503163 18 C 3.429798 2.924466 3.962319 2.877357 2.489543 19 H 4.525327 3.945987 4.926414 3.901007 3.466363 20 H 3.384678 3.321834 4.416066 2.486668 2.732393 21 C 2.877202 2.487853 3.474988 3.429767 2.925578 22 H 2.486489 2.731137 3.744022 3.384604 3.322481 23 H 3.900752 3.464465 4.335532 4.525239 3.947191 6 7 8 9 10 6 H 0.000000 7 O 2.893613 0.000000 8 O 4.345501 4.423435 0.000000 9 O 3.153382 2.222714 2.222655 0.000000 10 C 2.194217 3.168581 4.631215 3.471678 0.000000 11 C 2.747919 4.582473 5.190839 4.569550 1.502022 12 C 3.277752 5.190673 4.582355 4.569383 2.392086 13 C 3.306921 4.630204 3.167609 3.470499 2.578685 14 H 2.511546 3.065477 5.540099 4.045580 1.118012 15 H 3.306348 5.248089 6.260208 5.537398 2.254173 16 H 4.143110 6.258069 5.246316 5.535293 3.444063 17 H 4.213021 5.540364 3.065735 4.045828 3.696929 18 C 3.474459 3.495775 4.355161 3.392616 1.535841 19 H 4.335088 4.346681 5.392609 4.480226 2.175694 20 H 3.743458 2.838210 4.273707 2.935343 2.182026 21 C 3.961722 4.355031 3.495770 3.392514 2.508385 22 H 4.415464 4.273505 2.838249 2.935187 3.273019 23 H 4.925785 5.392423 4.346564 4.480037 3.266791 11 12 13 14 15 11 C 0.000000 12 C 1.344075 0.000000 13 C 2.392345 1.502472 0.000000 14 H 2.191680 3.357642 3.696419 0.000000 15 H 1.094650 2.176600 3.445855 2.476813 0.000000 16 H 2.175223 1.093154 2.253573 4.335739 2.632272 17 H 3.357852 2.191715 1.118553 4.814408 4.337291 18 C 2.459875 2.846184 2.508509 2.197889 3.299241 19 H 2.751353 3.265763 3.267316 2.511121 3.320432 20 H 3.436995 3.861922 3.272879 2.534140 4.242792 21 C 2.846199 2.459832 1.536230 3.488976 3.860171 22 H 3.861952 3.436949 2.182031 4.187072 4.906925 23 H 3.265708 2.751354 2.176569 4.170270 4.133852 16 17 18 19 20 16 H 0.000000 17 H 2.475980 0.000000 18 C 3.859554 3.489142 0.000000 19 H 4.133963 4.170371 1.118993 0.000000 20 H 4.906097 4.187324 1.120981 1.805951 0.000000 21 C 3.298913 2.197927 1.525158 2.182734 2.185486 22 H 4.242311 2.534271 2.185445 2.928416 2.307746 23 H 3.321167 2.510893 2.182645 2.302758 2.928371 21 22 23 21 C 0.000000 22 H 1.120968 0.000000 23 H 1.118921 1.805866 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): 1.2935385 0.9228459 0.6852926 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.7335200518 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.159331967758 A.U. after 10 cycles Convg = 0.7124D-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= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000594022 -0.000030940 0.000368350 2 6 -0.001319801 0.000028400 -0.000097199 3 1 -0.000010919 0.000112005 0.000507138 4 6 -0.000876563 -0.000007635 0.000339845 5 6 0.000887624 0.000254157 0.001674985 6 1 -0.000060088 0.000062594 -0.000212819 7 8 -0.001481074 -0.000101382 -0.000212012 8 8 -0.001511134 0.000069281 -0.000241596 9 8 -0.002244354 0.000001562 -0.001815801 10 6 -0.000503884 -0.000128299 -0.001016359 11 6 0.001779340 0.000369441 0.000362728 12 6 0.001011972 0.000193952 0.000451436 13 6 0.001094647 -0.000421993 -0.000026598 14 1 0.000037971 0.000035967 -0.000037677 15 1 -0.000634393 -0.000624255 0.000383484 16 1 0.000136070 -0.000012857 0.000136180 17 1 -0.000033496 0.000221030 -0.000071880 18 6 0.001845124 0.000009622 -0.000241440 19 1 0.000218601 0.000005055 -0.000007990 20 1 0.000119882 0.000010497 0.000041627 21 6 0.001775072 0.000003584 -0.000289081 22 1 0.000114009 -0.000012545 0.000065450 23 1 0.000249418 -0.000037241 -0.000060770 ------------------------------------------------------------------- Cartesian Forces: Max 0.002244354 RMS 0.000715237 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000152943 Magnitude of corrector gradient = 0.0051126008 Magnitude of analytic gradient = 0.0059412036 Magnitude of difference = 0.0035041677 Angle between gradients (degrees)= 35.9846 Pt 20 Step number 11 out of a maximum of 20 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 -1.326636 -1.142364 -0.179846 2 6 0 -0.023843 -0.774294 -0.848837 3 1 0 0.001061 -1.187983 -1.888407 4 6 0 -1.326522 1.142412 -0.179672 5 6 0 -0.022390 0.774695 -0.847701 6 1 0 0.002469 1.188616 -1.887297 7 8 0 -1.848845 2.211757 0.087476 8 8 0 -1.848890 -2.211698 0.087509 9 8 0 -2.033929 0.000055 0.207545 10 6 0 1.178402 1.289094 -0.040836 11 6 0 2.402911 0.671876 -0.655966 12 6 0 2.403007 -0.672032 -0.655849 13 6 0 1.179636 -1.289485 -0.039957 14 1 0 1.206530 2.406933 -0.053261 15 1 0 3.191380 1.314356 -1.051669 16 1 0 3.194925 -1.316007 -1.048713 17 1 0 1.206732 -2.406963 -0.052945 18 6 0 1.050304 0.762615 1.396866 19 1 0 1.904170 1.151477 2.006924 20 1 0 0.104384 1.153917 1.853971 21 6 0 1.050264 -0.762553 1.396967 22 1 0 0.104274 -1.153808 1.853879 23 1 0 1.903986 -1.151420 2.007204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510064 0.000000 3 H 2.164264 1.119135 0.000000 4 C 2.284775 2.412160 3.180092 0.000000 5 C 2.412923 1.548990 2.221648 1.510707 0.000000 6 H 3.180468 2.220835 2.376600 2.164332 1.119245 7 O 3.405039 3.622681 4.345630 1.219709 2.505123 8 O 1.219715 2.504729 2.893882 3.405041 3.623432 9 O 1.398377 2.399168 3.153670 1.398335 2.399979 10 C 3.493784 2.521078 3.306896 2.513053 1.535429 11 C 4.174646 2.831562 3.278242 3.789053 2.435040 12 C 3.789199 2.436659 2.748591 4.174726 2.830614 13 C 2.514480 1.538854 2.194563 3.494920 2.521538 14 H 4.362392 3.502424 4.212403 2.833963 2.192164 15 H 5.216130 3.839435 4.140045 4.604496 3.265143 16 H 4.607559 3.270149 3.304882 5.219438 3.842208 17 H 2.834302 2.193939 2.511668 4.362510 3.502188 18 C 3.429986 2.925588 3.962166 2.877328 2.487750 19 H 4.525679 3.947303 4.926307 3.901109 3.464460 20 H 3.384839 3.322592 4.415944 2.486630 2.731102 21 C 2.877541 2.489474 3.474982 3.429838 2.924423 22 H 2.486698 2.732237 3.743864 3.384543 3.321701 23 H 3.901305 3.466370 4.335694 4.525513 3.946052 6 7 8 9 10 6 H 0.000000 7 O 2.893771 0.000000 8 O 4.346208 4.423455 0.000000 9 O 3.154038 2.222678 2.222724 0.000000 10 C 2.191423 3.167333 4.629959 3.470215 0.000000 11 C 2.746874 4.582725 5.190912 4.569742 1.502918 12 C 3.277356 5.191052 4.582770 4.569853 2.392470 13 C 3.307473 4.631051 3.168390 3.471480 2.578580 14 H 2.509532 3.064836 5.539600 4.044955 1.118262 15 H 3.298976 5.244698 6.255806 5.533251 2.252665 16 H 4.143446 6.259047 5.247222 5.536346 3.445103 17 H 4.212278 5.539751 3.065074 4.045180 3.696186 18 C 3.473495 3.495652 4.355029 3.392415 1.536417 19 H 4.333913 4.346676 5.392639 4.480196 2.176924 20 H 3.742817 2.838069 4.273527 2.935047 2.182220 21 C 3.961228 4.355011 3.495682 3.392424 2.508576 22 H 4.415169 4.273392 2.837965 2.934916 3.272838 23 H 4.925310 5.392593 4.346665 4.480161 3.267576 11 12 13 14 15 11 C 0.000000 12 C 1.343908 0.000000 13 C 2.392239 1.502401 0.000000 14 H 2.192031 3.357781 3.696540 0.000000 15 H 1.091350 2.173463 3.442479 2.475919 0.000000 16 H 2.175596 1.093701 2.253815 4.336464 2.630367 17 H 3.357637 2.191929 1.117882 4.813896 4.334108 18 C 2.460061 2.846341 2.508446 2.197967 3.299083 19 H 2.751317 3.265637 3.266951 2.511421 3.322414 20 H 3.437350 3.862248 3.273125 2.534228 4.242409 21 C 2.846362 2.460115 1.535951 3.489015 3.859242 22 H 3.862146 3.437298 2.182069 4.187007 4.905534 23 H 3.265856 2.751489 2.175917 4.170593 4.134507 16 17 18 19 20 16 H 0.000000 17 H 2.476823 0.000000 18 C 3.860172 3.488932 0.000000 19 H 4.134180 4.170368 1.119138 0.000000 20 H 4.906888 4.187047 1.121083 1.806275 0.000000 21 C 3.299581 2.197911 1.525168 2.182822 2.185497 22 H 4.243050 2.534124 2.185523 2.928717 2.307725 23 H 3.321482 2.511327 2.182846 2.302897 2.928588 21 22 23 21 C 0.000000 22 H 1.121046 0.000000 23 H 1.119129 1.806232 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): 1.2935384 0.9228333 0.6852987 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.7394643730 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.159328311052 A.U. after 10 cycles Convg = 0.7981D-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= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000753589 0.000025558 0.000401466 2 6 0.000706568 -0.000166178 0.001329282 3 1 -0.000042912 0.000025816 0.000041777 4 6 -0.000587535 0.000039828 0.000448183 5 6 -0.001443040 -0.000427782 0.000170868 6 1 -0.000127101 0.000006089 -0.000065856 7 8 -0.001519932 -0.000086012 -0.000266397 8 8 -0.001510025 0.000085972 -0.000235573 9 8 -0.002225193 0.000022428 -0.001893511 10 6 0.001521982 0.000236734 0.000377801 11 6 -0.000226023 -0.000543091 0.000703236 12 6 0.001012656 -0.000368126 0.000553855 13 6 -0.000217035 0.000250681 -0.000890309 14 1 0.000052050 -0.000026984 -0.000035177 15 1 0.001092119 0.000792087 -0.000158261 16 1 -0.000132623 0.000210708 0.000244567 17 1 0.000071558 -0.000116157 -0.000028498 18 6 0.001824397 0.000072116 -0.000305533 19 1 0.000123277 -0.000006961 -0.000144947 20 1 0.000198000 -0.000006379 0.000042407 21 6 0.001874143 -0.000044027 -0.000265344 22 1 0.000170382 0.000001784 0.000037769 23 1 0.000137875 0.000021894 -0.000061806 ------------------------------------------------------------------- Cartesian Forces: Max 0.002225193 RMS 0.000702166 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000159623 Magnitude of corrector gradient = 0.0051920805 Magnitude of analytic gradient = 0.0058326279 Magnitude of difference = 0.0036625781 Angle between gradients (degrees)= 38.2523 Pt 20 Step number 12 out of a maximum of 20 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 -1.326287 -1.142413 -0.179442 2 6 0 -0.022366 -0.774708 -0.847733 3 1 0 0.002982 -1.188973 -1.886459 4 6 0 -1.326410 1.142377 -0.179800 5 6 0 -0.024075 0.774067 -0.849263 6 1 0 -0.000453 1.187241 -1.890010 7 8 0 -1.848625 2.211729 0.087467 8 8 0 -1.848770 -2.211733 0.087473 9 8 0 -2.033634 -0.000013 0.207631 10 6 0 1.180110 1.289606 -0.039672 11 6 0 2.402561 0.672000 -0.656012 12 6 0 2.402389 -0.672061 -0.656075 13 6 0 1.178136 -1.289050 -0.040851 14 1 0 1.207247 2.407142 -0.052839 15 1 0 3.196920 1.316892 -1.046989 16 1 0 3.191848 -1.314936 -1.050830 17 1 0 1.206006 -2.406872 -0.053378 18 6 0 1.050124 0.762618 1.396889 19 1 0 1.903756 1.151293 2.007168 20 1 0 0.104313 1.154069 1.853739 21 6 0 1.050013 -0.762547 1.396790 22 1 0 0.104246 -1.153827 1.854131 23 1 0 1.903976 -1.151403 2.006703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510639 0.000000 3 H 2.164031 1.118574 0.000000 4 C 2.284790 2.412858 3.180434 0.000000 5 C 2.411909 1.548776 2.220368 1.509937 0.000000 6 H 3.179805 2.221725 2.376219 2.164485 1.120011 7 O 3.405047 3.623345 4.346218 1.219694 2.504659 8 O 1.219704 2.505075 2.893342 3.405047 3.622427 9 O 1.398300 2.399822 3.153830 1.398329 2.398864 10 C 3.495179 2.521964 3.307507 2.514748 1.539897 11 C 4.174149 2.830193 3.276462 3.788570 2.436458 12 C 3.788328 2.434482 2.745577 4.174083 2.831313 13 C 2.512537 1.535191 2.190267 3.493408 2.520971 14 H 4.362815 3.502567 4.212417 2.834637 2.194853 15 H 5.221132 3.844255 4.145516 4.609012 3.272395 16 H 4.604631 3.265619 3.298941 5.216488 3.840147 17 H 2.833241 2.191770 2.508133 4.361913 3.502129 18 C 3.429473 2.924368 3.960503 2.877165 2.489826 19 H 4.524989 3.945869 4.924441 3.900882 3.466703 20 H 3.384415 3.321774 4.414657 2.486441 2.732601 21 C 2.876735 2.487574 3.472439 3.429542 2.925680 22 H 2.486357 2.731269 3.742125 3.384702 3.322887 23 H 3.900501 3.464173 4.332655 4.525220 3.947323 6 7 8 9 10 6 H 0.000000 7 O 2.894086 0.000000 8 O 4.345082 4.423462 0.000000 9 O 3.153331 2.222717 2.222682 0.000000 10 C 2.197261 3.168551 4.631377 3.471661 0.000000 11 C 2.750036 4.582152 5.190617 4.569170 1.501898 12 C 3.279214 5.190397 4.582117 4.569019 2.392082 13 C 3.307639 4.629601 3.167012 3.469701 2.578657 14 H 2.514337 3.065327 5.540120 4.045436 1.117942 15 H 3.309182 5.248357 6.260765 5.537780 2.254541 16 H 4.141968 6.256154 5.244789 5.533391 3.442843 17 H 4.212648 5.539141 3.064241 4.044300 3.696595 18 C 3.476739 3.495319 4.354872 3.391976 1.535682 19 H 4.337660 4.346279 5.392274 4.479608 2.175396 20 H 3.745361 2.837663 4.273505 2.934688 2.181907 21 C 3.963357 4.354624 3.495338 3.391820 2.508323 22 H 4.417029 4.273380 2.838048 2.934754 3.273277 23 H 4.927522 5.392230 4.346360 4.479636 3.266521 11 12 13 14 15 11 C 0.000000 12 C 1.344061 0.000000 13 C 2.392354 1.502655 0.000000 14 H 2.191645 3.357640 3.696326 0.000000 15 H 1.095333 2.177160 3.446554 2.477050 0.000000 16 H 2.174114 1.091955 2.252946 4.334569 2.631836 17 H 3.357733 2.191836 1.118240 4.814014 4.337905 18 C 2.460020 2.846328 2.508550 2.197921 3.299772 19 H 2.751555 3.265902 3.267442 2.511157 3.320779 20 H 3.437032 3.862003 3.272827 2.534107 4.243225 21 C 2.846279 2.459951 1.536369 3.488993 3.860742 22 H 3.862216 3.437250 2.182311 4.187320 4.907707 23 H 3.265492 2.751103 2.176756 4.170178 4.133911 16 17 18 19 20 16 H 0.000000 17 H 2.476046 0.000000 18 C 3.859344 3.489017 0.000000 19 H 4.134346 4.170521 1.119016 0.000000 20 H 4.905648 4.187018 1.120939 1.805975 0.000000 21 C 3.299005 2.197982 1.525165 2.182710 2.185536 22 H 4.242410 2.534282 2.185524 2.928351 2.307896 23 H 3.321726 2.511434 2.182754 2.302696 2.928717 21 22 23 21 C 0.000000 22 H 1.121043 0.000000 23 H 1.119132 1.806187 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): 1.2935090 0.9229959 0.6853871 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.7470055529 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.159316345792 A.U. after 10 cycles Convg = 0.8839D-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= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000704641 -0.000058644 0.000385653 2 6 -0.001531908 0.000513409 0.000452888 3 1 -0.000173527 -0.000139067 -0.000493454 4 6 -0.000753755 -0.000040346 0.000324378 5 6 0.001096890 0.000626135 0.001179973 6 1 0.000090186 -0.000150587 0.000645118 7 8 -0.001530009 -0.000041218 -0.000203065 8 8 -0.001518605 0.000074522 -0.000236022 9 8 -0.002324981 -0.000049751 -0.001794709 10 6 -0.000927524 -0.000238372 -0.001501177 11 6 0.002154659 0.000680789 0.000337335 12 6 0.000327431 0.000617695 0.000555853 13 6 0.001522101 -0.000333046 0.000441737 14 1 0.000035766 0.000054258 -0.000032404 15 1 -0.000979216 -0.000906155 0.000513300 16 1 0.000764640 -0.000528294 -0.000061383 17 1 0.000070442 -0.000009070 -0.000009817 18 6 0.001895327 -0.000019016 -0.000223050 19 1 0.000207633 0.000001172 0.000008732 20 1 0.000099056 0.000011853 0.000055378 21 6 0.001874233 -0.000070585 -0.000254098 22 1 0.000173795 0.000001470 0.000035625 23 1 0.000132008 0.000002848 -0.000126791 ------------------------------------------------------------------- Cartesian Forces: Max 0.002324981 RMS 0.000792402 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000293681 Magnitude of corrector gradient = 0.0053501522 Magnitude of analytic gradient = 0.0065821884 Magnitude of difference = 0.0048040376 Angle between gradients (degrees)= 46.0624 Pt 20 Step number 13 out of a maximum of 20 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 -1.326398 -1.142350 -0.179865 2 6 0 -0.024061 -0.774099 -0.849359 3 1 0 -0.001391 -1.186988 -1.891026 4 6 0 -1.326150 1.142431 -0.179522 5 6 0 -0.022109 0.774816 -0.847696 6 1 0 0.004066 1.189372 -1.885327 7 8 0 -1.848479 2.211795 0.087495 8 8 0 -1.848490 -2.211711 0.087535 9 8 0 -2.033353 0.000057 0.207918 10 6 0 1.177716 1.288934 -0.041192 11 6 0 2.402637 0.671900 -0.655943 12 6 0 2.402546 -0.672050 -0.655945 13 6 0 1.179962 -1.289677 -0.039588 14 1 0 1.206163 2.406878 -0.053528 15 1 0 3.191459 1.314146 -1.051001 16 1 0 3.196361 -1.316755 -1.047124 17 1 0 1.207498 -2.407357 -0.052555 18 6 0 1.049848 0.762597 1.396770 19 1 0 1.904288 1.151343 2.006359 20 1 0 0.104263 1.154090 1.854333 21 6 0 1.049876 -0.762578 1.396962 22 1 0 0.104181 -1.154084 1.853902 23 1 0 1.903768 -1.151176 2.007041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509937 0.000000 3 H 2.164650 1.120741 0.000000 4 C 2.284781 2.411888 3.179689 0.000000 5 C 2.413025 1.548917 2.222080 1.510669 0.000000 6 H 3.180513 2.220189 2.376373 2.163665 1.117685 7 O 3.405046 3.622397 4.344883 1.219699 2.505019 8 O 1.219679 2.504604 2.894225 3.405059 3.623489 9 O 1.398304 2.398834 3.153333 1.398307 2.399932 10 C 3.492987 2.520617 3.307925 2.511960 1.534388 11 C 4.174189 2.831464 3.280281 3.788434 2.434493 12 C 3.788516 2.436441 2.751272 4.174027 2.830043 13 C 2.514601 1.539877 2.198627 3.495043 2.521932 14 H 4.361976 3.502201 4.213129 2.833251 2.191570 15 H 5.215772 3.839400 4.141932 4.604102 3.264847 16 H 4.608460 3.271805 3.309778 5.220482 3.843565 17 H 2.834974 2.195260 2.516086 4.363082 3.502914 18 C 3.429452 2.925716 3.964289 2.876515 2.487342 19 H 4.525255 3.947276 4.928389 3.900499 3.463872 20 H 3.385024 3.323301 4.418090 2.486521 2.731443 21 C 2.877027 2.489866 3.477952 3.429265 2.924247 22 H 2.486544 2.732848 3.746561 3.384471 3.321933 23 H 3.900847 3.466661 4.338875 4.524828 3.945627 6 7 8 9 10 6 H 0.000000 7 O 2.892974 0.000000 8 O 4.346437 4.423507 0.000000 9 O 3.153921 2.222716 2.222743 0.000000 10 C 2.188196 3.166400 4.629148 3.469038 0.000000 11 C 2.744505 4.582135 5.190381 4.568986 1.503024 12 C 3.275512 5.190422 4.581990 4.568937 2.392403 13 C 3.306837 4.631189 3.168253 3.471320 2.578613 14 H 2.506560 3.064112 5.539149 4.044206 1.118373 15 H 3.297141 5.244323 6.255319 5.532663 2.252889 16 H 4.144153 6.260067 5.247754 5.537060 3.446222 17 H 4.212335 5.540323 3.065447 4.045566 3.696428 18 C 3.471017 3.494950 4.354420 3.391307 1.536592 19 H 4.330994 4.346247 5.392158 4.479383 2.176994 20 H 3.741168 2.837897 4.273575 2.934600 2.182544 21 C 3.959450 4.354544 3.495013 3.391421 2.508651 22 H 4.414028 4.273432 2.837526 2.934341 3.272950 23 H 4.923166 5.391993 4.346111 4.479186 3.267499 11 12 13 14 15 11 C 0.000000 12 C 1.343951 0.000000 13 C 2.392199 1.502023 0.000000 14 H 2.191940 3.357683 3.696674 0.000000 15 H 1.091233 2.173344 3.442233 2.475968 0.000000 16 H 2.176642 1.094901 2.254269 4.337461 2.630908 17 H 3.357716 2.191691 1.118094 4.814235 4.333887 18 C 2.460060 2.846339 2.508363 2.198058 3.298831 19 H 2.750649 3.265102 3.266363 2.511351 3.321260 20 H 3.437515 3.862433 3.273539 2.534481 4.242329 21 C 2.846421 2.460151 1.535719 3.489097 3.858974 22 H 3.862181 3.437175 2.181970 4.187255 4.905294 23 H 3.265572 2.751333 2.175263 4.170413 4.133712 16 17 18 19 20 16 H 0.000000 17 H 2.476723 0.000000 18 C 3.860549 3.489126 0.000000 19 H 4.133367 4.170011 1.119281 0.000000 20 H 4.907606 4.187750 1.121053 1.806435 0.000000 21 C 3.299707 2.198009 1.525175 2.182769 2.185632 22 H 4.243111 2.534281 2.185617 2.928929 2.308175 23 H 3.320562 2.510919 2.182690 2.302519 2.928445 21 22 23 21 C 0.000000 22 H 1.120897 0.000000 23 H 1.119079 1.806094 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): 1.2934975 0.9231016 0.6854454 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.7556830191 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.159304173143 A.U. after 10 cycles Convg = 0.8481D-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= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000683778 0.000066198 0.000347706 2 6 0.001045690 -0.000740151 0.000797629 3 1 0.000173372 0.000279656 0.001104726 4 6 -0.000723330 0.000059223 0.000446472 5 6 -0.001818447 -0.000853386 0.000686045 6 1 -0.000255398 0.000284161 -0.001081894 7 8 -0.001541401 -0.000073442 -0.000246478 8 8 -0.001563160 0.000017797 -0.000205453 9 8 -0.002351088 0.000082898 -0.001829379 10 6 0.002139987 0.000439134 0.000880765 11 6 -0.000257058 -0.000705323 0.000705624 12 6 0.001895053 -0.000711085 0.000473164 13 6 -0.000876691 0.000198046 -0.001598221 14 1 0.000043260 -0.000060526 -0.000018942 15 1 0.001116305 0.000852901 -0.000195771 16 1 -0.000752639 0.000716063 0.000428148 17 1 -0.000002355 0.000051138 -0.000046736 18 6 0.001951698 0.000112181 -0.000302164 19 1 0.000043104 -0.000023230 -0.000176747 20 1 0.000199202 -0.000010290 0.000024074 21 6 0.001961637 0.000023129 -0.000262484 22 1 0.000087953 -0.000012389 0.000060611 23 1 0.000168084 0.000007299 0.000009303 ------------------------------------------------------------------- Cartesian Forces: Max 0.002351088 RMS 0.000851924 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000468985 Magnitude of corrector gradient = 0.0056802811 Magnitude of analytic gradient = 0.0070766097 Magnitude of difference = 0.0058085112 Angle between gradients (degrees)= 52.8010 Pt 20 Step number 14 out of a maximum of 20 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 -1.326086 -1.142402 -0.179536 2 6 0 -0.022204 -0.774787 -0.847875 3 1 0 0.004349 -1.189507 -1.884886 4 6 0 -1.326254 1.142376 -0.179877 5 6 0 -0.024035 0.774044 -0.849494 6 1 0 -0.001740 1.186857 -1.891614 7 8 0 -1.848237 2.211780 0.087549 8 8 0 -1.848376 -2.211763 0.087543 9 8 0 -2.033106 0.000002 0.208156 10 6 0 1.180202 1.289692 -0.039489 11 6 0 2.402374 0.671938 -0.656053 12 6 0 2.402587 -0.672062 -0.655855 13 6 0 1.177621 -1.288957 -0.041143 14 1 0 1.206943 2.407107 -0.053150 15 1 0 3.195696 1.316339 -1.047708 16 1 0 3.192461 -1.314593 -1.049901 17 1 0 1.205680 -2.406767 -0.053711 18 6 0 1.049802 0.762637 1.396958 19 1 0 1.904060 1.151018 2.006739 20 1 0 0.104382 1.154423 1.854097 21 6 0 1.049606 -0.762538 1.396786 22 1 0 0.104220 -1.154104 1.854596 23 1 0 1.904376 -1.151188 2.006110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510604 0.000000 3 H 2.163445 1.117180 0.000000 4 C 2.284778 2.412940 3.180446 0.000000 5 C 2.411835 1.548833 2.219994 1.509910 0.000000 6 H 3.179710 2.222129 2.376381 2.164800 1.121127 7 O 3.405071 3.623395 4.346415 1.219675 2.504565 8 O 1.219694 2.504958 2.892762 3.405052 3.622335 9 O 1.398310 2.399839 3.153883 1.398295 2.398778 10 C 3.495164 2.522170 3.306743 2.514703 1.540191 11 C 4.173765 2.829909 3.274986 3.788235 2.436248 12 C 3.788284 2.434550 2.744050 4.174086 2.831468 13 C 2.511808 1.534525 2.187658 3.492852 2.520592 14 H 4.362479 3.502405 4.211546 2.834200 2.194622 15 H 5.219736 3.842866 4.143046 4.607757 3.271092 16 H 4.604829 3.265927 3.298015 5.216553 3.840366 17 H 2.832718 2.191291 2.505618 4.361539 3.501861 18 C 3.429191 2.924405 3.959083 2.876848 2.489941 19 H 4.524756 3.945635 4.922571 3.900807 3.466660 20 H 3.384864 3.322427 4.414069 2.486748 2.733237 21 C 2.876283 2.487455 3.470481 3.429180 2.925674 22 H 2.486686 2.731888 3.740983 3.385138 3.323599 23 H 3.900385 3.463902 4.330291 4.525035 3.947121 6 7 8 9 10 6 H 0.000000 7 O 2.894323 0.000000 8 O 4.344854 4.423543 0.000000 9 O 3.153428 2.222764 2.222742 0.000000 10 C 2.199529 3.168253 4.631265 3.471308 0.000000 11 C 2.751639 4.581676 5.190140 4.568571 1.501824 12 C 3.280772 5.190250 4.581922 4.568759 2.392198 13 C 3.308291 4.628989 3.166195 3.468766 2.578651 14 H 2.515924 3.064649 5.539742 4.044793 1.117819 15 H 3.309462 5.247084 6.259311 5.536272 2.253760 16 H 4.143507 6.256016 5.244877 5.533301 3.442734 17 H 4.213061 5.538713 3.063534 4.043619 3.696574 18 C 3.478564 3.494739 4.354431 3.391045 1.535633 19 H 4.339414 4.346061 5.391882 4.478953 2.174914 20 H 3.747354 2.837502 4.273779 2.934393 2.182052 21 C 3.964725 4.354097 3.494664 3.390785 2.508304 22 H 4.418758 4.273608 2.837914 2.934432 3.273749 23 H 4.928690 5.391895 4.346132 4.479022 3.266006 11 12 13 14 15 11 C 0.000000 12 C 1.344000 0.000000 13 C 2.392330 1.502987 0.000000 14 H 2.191657 3.357693 3.696200 0.000000 15 H 1.094534 2.176306 3.445775 2.476704 0.000000 16 H 2.173858 1.091797 2.253404 4.334380 2.630935 17 H 3.357576 2.191886 1.118233 4.813875 4.337016 18 C 2.460189 2.846476 2.508687 2.198133 3.299672 19 H 2.751054 3.265204 3.267264 2.511350 3.320437 20 H 3.437210 3.862337 3.273206 2.534255 4.242983 21 C 2.846375 2.460097 1.536602 3.489086 3.860438 22 H 3.862551 3.437618 2.182705 4.187806 4.907513 23 H 3.264798 2.750242 2.176786 4.169944 4.133038 16 17 18 19 20 16 H 0.000000 17 H 2.476396 0.000000 18 C 3.859144 3.489106 0.000000 19 H 4.133069 4.170255 1.119120 0.000000 20 H 4.905657 4.187441 1.120844 1.806143 0.000000 21 C 3.298920 2.198134 1.525175 2.182620 2.185708 22 H 4.242533 2.534564 2.185739 2.928508 2.308527 23 H 3.320402 2.511477 2.182680 2.302206 2.928980 21 22 23 21 C 0.000000 22 H 1.121012 0.000000 23 H 1.119355 1.806522 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): 1.2934685 0.9231882 0.6854987 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.7615730148 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.159298166331 A.U. after 11 cycles Convg = 0.2381D-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= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000764361 -0.000051068 0.000463094 2 6 -0.001696182 0.000918547 0.000986590 3 1 -0.000276969 -0.000376341 -0.001387254 4 6 -0.000662507 -0.000062612 0.000354425 5 6 0.001082462 0.000837835 0.000644313 6 1 0.000214305 -0.000340734 0.001354153 7 8 -0.001576354 -0.000008916 -0.000201853 8 8 -0.001552846 0.000065279 -0.000242324 9 8 -0.002386135 -0.000091129 -0.001823994 10 6 -0.001247252 -0.000366569 -0.001821521 11 6 0.001880324 0.000486303 0.000503924 12 6 0.000019751 0.000553230 0.000671611 13 6 0.002076031 -0.000365456 0.000851969 14 1 0.000073143 0.000120629 0.000008781 15 1 -0.000547832 -0.000563690 0.000352784 16 1 0.000795772 -0.000619210 -0.000105000 17 1 0.000069808 -0.000028115 0.000008941 18 6 0.002052528 -0.000020487 -0.000247957 19 1 0.000144416 -0.000010578 0.000033463 20 1 0.000065588 0.000014186 0.000056249 21 6 0.002048265 -0.000131738 -0.000303570 22 1 0.000186305 0.000012283 0.000013794 23 1 0.000001740 0.000028354 -0.000170619 ------------------------------------------------------------------- Cartesian Forces: Max 0.002386135 RMS 0.000867707 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000541004 Magnitude of corrector gradient = 0.0059153588 Magnitude of analytic gradient = 0.0072077172 Magnitude of difference = 0.0059571998 Angle between gradients (degrees)= 52.8853 Pt 20 Step number 15 out of a maximum of 20 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 -1.326245 -1.142368 -0.179847 2 6 0 -0.023829 -0.774171 -0.849356 3 1 0 -0.001558 -1.187007 -1.891567 4 6 0 -1.326045 1.142412 -0.179662 5 6 0 -0.022322 0.774695 -0.848130 6 1 0 0.004110 1.189241 -1.885331 7 8 0 -1.848236 2.211795 0.087539 8 8 0 -1.848284 -2.211756 0.087586 9 8 0 -2.033047 0.000035 0.208256 10 6 0 1.177783 1.288973 -0.041114 11 6 0 2.402593 0.671948 -0.655950 12 6 0 2.402196 -0.672049 -0.656147 13 6 0 1.179939 -1.289651 -0.039516 14 1 0 1.206654 2.407056 -0.053178 15 1 0 3.194085 1.315145 -1.048789 16 1 0 3.194399 -1.316145 -1.048545 17 1 0 1.206789 -2.407142 -0.052880 18 6 0 1.049558 0.762586 1.396797 19 1 0 1.903916 1.151220 2.006408 20 1 0 0.104072 1.154178 1.854289 21 6 0 1.049642 -0.762572 1.397012 22 1 0 0.104064 -1.154176 1.853944 23 1 0 1.903493 -1.151068 2.007028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510000 0.000000 3 H 2.164895 1.121219 0.000000 4 C 2.284780 2.411959 3.179792 0.000000 5 C 2.412872 1.548867 2.222042 1.510549 0.000000 6 H 3.180396 2.220137 2.376263 2.163518 1.117288 7 O 3.405053 3.622461 4.344990 1.219697 2.504934 8 O 1.219687 2.504626 2.894400 3.405084 3.623341 9 O 1.398313 2.398936 3.153613 1.398341 2.399806 10 C 3.492967 2.520652 3.308398 2.511938 1.534929 11 C 4.174045 2.831287 3.280610 3.788262 2.434687 12 C 3.788051 2.435848 2.751268 4.173618 2.829878 13 C 2.514427 1.539681 2.199218 3.494928 2.522065 14 H 4.362343 3.502598 4.213875 2.833705 2.192472 15 H 5.218027 3.841872 4.145259 4.606169 3.267662 16 H 4.606632 3.269618 3.307794 5.218608 3.841754 17 H 2.834084 2.194400 2.515869 4.362413 3.502459 18 C 3.429154 2.925574 3.964731 2.876279 2.487724 19 H 4.524843 3.946989 4.928727 3.900209 3.464182 20 H 3.384913 3.323339 4.418567 2.486429 2.731858 21 C 2.876729 2.489708 3.478493 3.429104 2.924544 22 H 2.486409 2.732872 3.747143 3.384535 3.322307 23 H 3.900475 3.466346 4.339303 4.524552 3.945789 6 7 8 9 10 6 H 0.000000 7 O 2.892925 0.000000 8 O 4.346326 4.423552 0.000000 9 O 3.153939 2.222749 2.222773 0.000000 10 C 2.188285 3.166219 4.629120 3.468858 0.000000 11 C 2.744393 4.581861 5.190236 4.568722 1.502964 12 C 3.275074 5.189970 4.581530 4.568399 2.392291 13 C 3.306737 4.630994 3.168054 3.471017 2.578625 14 H 2.507184 3.064356 5.539484 4.044473 1.118521 15 H 3.300241 5.245972 6.257464 5.534671 2.254233 16 H 4.141873 6.258212 5.246100 5.535167 3.445039 17 H 4.211684 5.539628 3.064535 4.044654 3.696247 18 C 3.470931 3.494506 4.354105 3.390659 1.536591 19 H 4.330860 4.345748 5.391706 4.478645 2.176831 20 H 3.741120 2.837511 4.273458 2.934066 2.182562 21 C 3.959354 4.354225 3.494668 3.390823 2.508677 22 H 4.414042 4.273339 2.837280 2.933894 3.273086 23 H 4.922922 5.391545 4.345704 4.478500 3.267314 11 12 13 14 15 11 C 0.000000 12 C 1.343996 0.000000 13 C 2.392225 1.501858 0.000000 14 H 2.191850 3.357645 3.696829 0.000000 15 H 1.092925 2.174901 3.443890 2.476569 0.000000 16 H 2.175684 1.093811 2.253196 4.336371 2.631290 17 H 3.357742 2.191683 1.117893 4.814198 4.335504 18 C 2.460221 2.846469 2.508320 2.198042 3.299274 19 H 2.750733 3.265240 3.266160 2.511015 3.320488 20 H 3.437592 3.862481 3.273573 2.534525 4.242871 21 C 2.846572 2.460296 1.535709 3.489161 3.859726 22 H 3.862321 3.437209 2.181983 4.187504 4.906285 23 H 3.265568 2.751484 2.175104 4.170165 4.133504 16 17 18 19 20 16 H 0.000000 17 H 2.476331 0.000000 18 C 3.860203 3.489048 0.000000 19 H 4.133519 4.169963 1.119192 0.000000 20 H 4.907042 4.187633 1.120975 1.806264 0.000000 21 C 3.299572 2.198065 1.525158 2.182601 2.185666 22 H 4.242740 2.534147 2.185616 2.928748 2.308354 23 H 3.321177 2.511243 2.182580 2.302288 2.928378 21 22 23 21 C 0.000000 22 H 1.120829 0.000000 23 H 1.118977 1.805931 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): 1.2934294 0.9232199 0.6855232 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.7611647384 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.159300881800 A.U. after 10 cycles Convg = 0.8958D-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= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000666643 0.000048080 0.000370568 2 6 0.000754385 -0.000744285 0.000455457 3 1 0.000205835 0.000346445 0.001391370 4 6 -0.000779953 0.000034028 0.000478842 5 6 -0.001448055 -0.000769690 0.001096691 6 1 -0.000253507 0.000354768 -0.001291158 7 8 -0.001551995 -0.000071111 -0.000249436 8 8 -0.001565997 0.000032563 -0.000213697 9 8 -0.002351908 0.000083240 -0.001856718 10 6 0.001996434 0.000484004 0.000710876 11 6 0.000553328 -0.000116262 0.000588065 12 6 0.001578355 -0.000183398 0.000564033 13 6 -0.001029346 0.000271359 -0.001646043 14 1 -0.000016817 -0.000172750 -0.000048657 15 1 0.000194072 0.000138747 0.000101044 16 1 -0.000161444 0.000265771 0.000221615 17 1 0.000072150 -0.000090567 -0.000001386 18 6 0.001973756 0.000089336 -0.000380645 19 1 0.000093254 0.000003635 -0.000135699 20 1 0.000151790 -0.000003173 0.000030667 21 6 0.001983593 0.000038373 -0.000306744 22 1 0.000046324 -0.000022747 0.000068571 23 1 0.000222389 -0.000016369 0.000052381 ------------------------------------------------------------------- Cartesian Forces: Max 0.002351908 RMS 0.000808351 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000426620 Magnitude of corrector gradient = 0.0057949545 Magnitude of analytic gradient = 0.0067146668 Magnitude of difference = 0.0051172701 Angle between gradients (degrees)= 47.5940 Pt 20 Step number 16 out of a maximum of 20 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 -1.326162 -1.142380 -0.179768 2 6 0 -0.022483 -0.774664 -0.848240 3 1 0 0.004063 -1.189246 -1.885597 4 6 0 -1.326254 1.142390 -0.179948 5 6 0 -0.023600 0.774254 -0.849224 6 1 0 -0.000643 1.187284 -1.891001 7 8 0 -1.848228 2.211800 0.087586 8 8 0 -1.848327 -2.211748 0.087581 9 8 0 -2.033083 0.000018 0.208300 10 6 0 1.179893 1.289566 -0.039626 11 6 0 2.402381 0.671937 -0.656174 12 6 0 2.402615 -0.672022 -0.655955 13 6 0 1.177870 -1.289031 -0.040915 14 1 0 1.206319 2.406857 -0.053211 15 1 0 3.192337 1.315074 -1.050702 16 1 0 3.194466 -1.315677 -1.048811 17 1 0 1.206745 -2.407130 -0.052815 18 6 0 1.049637 0.762618 1.397042 19 1 0 1.903410 1.151183 2.007237 20 1 0 0.103884 1.154224 1.853802 21 6 0 1.049418 -0.762527 1.396890 22 1 0 0.103704 -1.153948 1.854192 23 1 0 1.903603 -1.151309 2.006729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510512 0.000000 3 H 2.163689 1.117449 0.000000 4 C 2.284770 2.412785 3.180489 0.000000 5 C 2.412120 1.548919 2.220398 1.510087 0.000000 6 H 3.180040 2.221952 2.376541 2.164940 1.120902 7 O 3.405078 3.623270 4.346441 1.219701 2.504680 8 O 1.219705 2.504930 2.893145 3.405051 3.622629 9 O 1.398359 2.399775 3.154159 1.398341 2.399129 10 C 3.494897 2.522025 3.306764 2.514383 1.539282 11 C 4.173816 2.830108 3.275273 3.788250 2.435800 12 C 3.788372 2.434873 2.744556 4.174103 2.831181 13 C 2.512163 1.535315 2.188751 3.493104 2.520722 14 H 4.361944 3.502014 4.211295 2.833525 2.193565 15 H 5.216746 3.839670 4.139294 4.604965 3.267313 16 H 4.606663 3.268284 3.300737 5.218614 3.842343 17 H 2.833960 2.192862 2.507743 4.362492 3.502745 18 C 3.429252 2.924717 3.959636 2.876800 2.489515 19 H 4.524772 3.946100 4.923341 3.900588 3.466240 20 H 3.384498 3.322290 4.414173 2.486278 2.732578 21 C 2.876372 2.487916 3.471250 3.429132 2.925422 22 H 2.486292 2.731834 3.741283 3.384624 3.323045 23 H 3.900286 3.464465 4.331270 4.524886 3.946945 6 7 8 9 10 6 H 0.000000 7 O 2.894480 0.000000 8 O 4.345359 4.423549 0.000000 9 O 3.153963 2.222774 2.222750 0.000000 10 C 2.198116 3.167999 4.630928 3.470967 0.000000 11 C 2.750438 4.581707 5.190118 4.568603 1.502024 12 C 3.279940 5.190275 4.581932 4.568806 2.392225 13 C 3.308148 4.629212 3.166352 3.469001 2.578598 14 H 2.514276 3.064005 5.539151 4.044129 1.117686 15 H 3.304172 5.244723 6.256393 5.533487 2.252301 16 H 4.145216 6.258056 5.246340 5.535219 3.444452 17 H 4.213849 5.539593 3.064530 4.044629 3.696817 18 C 3.477737 3.494628 4.354278 3.390844 1.535791 19 H 4.338546 4.345660 5.391653 4.478541 2.175380 20 H 3.746408 2.837028 4.273223 2.933683 2.182013 21 C 3.964167 4.353992 3.494489 3.390579 2.508323 22 H 4.418001 4.273079 2.837302 2.933676 3.273452 23 H 4.928232 5.391647 4.345646 4.478549 3.266374 11 12 13 14 15 11 C 0.000000 12 C 1.343959 0.000000 13 C 2.392355 1.502988 0.000000 14 H 2.191821 3.357666 3.696018 0.000000 15 H 1.092387 2.174405 3.443706 2.476136 0.000000 16 H 2.175355 1.093460 2.254601 4.336036 2.630752 17 H 3.357713 2.191913 1.118535 4.813987 4.335108 18 C 2.460454 2.846671 2.508671 2.198022 3.299670 19 H 2.751801 3.265866 3.267412 2.511594 3.322528 20 H 3.437393 3.862411 3.273056 2.533999 4.242707 21 C 2.846624 2.460388 1.536552 3.488897 3.859953 22 H 3.862604 3.437744 2.182547 4.187276 4.906540 23 H 3.265587 2.751112 2.176811 4.170145 4.134219 16 17 18 19 20 16 H 0.000000 17 H 2.476754 0.000000 18 C 3.860285 3.489136 0.000000 19 H 4.134206 4.170222 1.119040 0.000000 20 H 4.906859 4.187449 1.120907 1.806058 0.000000 21 C 3.299797 2.197980 1.525145 2.182685 2.185574 22 H 4.243394 2.534529 2.185636 2.928480 2.308172 23 H 3.321095 2.510860 2.182681 2.302493 2.928798 21 22 23 21 C 0.000000 22 H 1.121030 0.000000 23 H 1.119236 1.806353 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): 1.2934072 0.9231955 0.6855213 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.7609500106 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.159302811900 A.U. after 10 cycles Convg = 0.8422D-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= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000767036 -0.000026321 0.000499013 2 6 -0.001223112 0.000676020 0.001129570 3 1 -0.000250966 -0.000308821 -0.001173522 4 6 -0.000648819 -0.000023227 0.000419438 5 6 0.000520940 0.000533294 0.000471101 6 1 0.000141379 -0.000298987 0.001171933 7 8 -0.001556078 -0.000059637 -0.000237470 8 8 -0.001545460 0.000083804 -0.000262874 9 8 -0.002310309 -0.000061254 -0.001905980 10 6 -0.000834406 -0.000371359 -0.001401722 11 6 0.000754651 -0.000294066 0.000697311 12 6 0.000746956 -0.000205148 0.000575394 13 6 0.001865729 -0.000429383 0.000590754 14 1 0.000133157 0.000235468 0.000021686 15 1 0.000598014 0.000335002 -0.000014180 16 1 -0.000077554 0.000086013 0.000213602 17 1 -0.000027737 0.000196593 -0.000064970 18 6 0.001972434 -0.000000416 -0.000303848 19 1 0.000186926 -0.000000277 0.000010024 20 1 0.000092287 0.000015086 0.000059003 21 6 0.001975682 -0.000103158 -0.000367997 22 1 0.000182466 0.000008415 0.000022234 23 1 0.000070856 0.000012359 -0.000148499 ------------------------------------------------------------------- Cartesian Forces: Max 0.002310309 RMS 0.000761900 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000308667 Magnitude of corrector gradient = 0.0056278769 Magnitude of analytic gradient = 0.0063288163 Magnitude of difference = 0.0043216880 Angle between gradients (degrees)= 41.8657 Pt 20 Step number 17 out of a maximum of 20 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 -1.326238 -1.142372 -0.179918 2 6 0 -0.023521 -0.774313 -0.849180 3 1 0 -0.000394 -1.187416 -1.890795 4 6 0 -1.326085 1.142399 -0.179800 5 6 0 -0.022606 0.774557 -0.848438 6 1 0 0.003730 1.189026 -1.886129 7 8 0 -1.848218 2.211780 0.087556 8 8 0 -1.848287 -2.211748 0.087598 9 8 0 -2.033017 0.000031 0.208296 10 6 0 1.178127 1.289039 -0.040778 11 6 0 2.402398 0.671895 -0.656132 12 6 0 2.402212 -0.672111 -0.656231 13 6 0 1.179721 -1.289539 -0.039586 14 1 0 1.207187 2.407210 -0.052606 15 1 0 3.195859 1.316355 -1.047986 16 1 0 3.191309 -1.315020 -1.051479 17 1 0 1.205926 -2.406763 -0.053102 18 6 0 1.049373 0.762574 1.396890 19 1 0 1.903269 1.151384 2.006980 20 1 0 0.103552 1.154005 1.853947 21 6 0 1.049484 -0.762560 1.397086 22 1 0 0.103542 -1.153977 1.853620 23 1 0 1.902882 -1.151242 2.007579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510116 0.000000 3 H 2.164947 1.120782 0.000000 4 C 2.284771 2.412163 3.180095 0.000000 5 C 2.412673 1.548871 2.221787 1.510445 0.000000 6 H 3.180470 2.220520 2.376450 2.163826 1.117713 7 O 3.405046 3.622671 4.345441 1.219703 2.504906 8 O 1.219699 2.504703 2.894478 3.405070 3.623160 9 O 1.398332 2.399154 3.154009 1.398348 2.399652 10 C 3.493274 2.520892 3.308217 2.512351 1.535827 11 C 4.173856 2.830878 3.279457 3.788120 2.434782 12 C 3.788055 2.435540 2.749945 4.173683 2.830111 13 C 2.514196 1.539055 2.197743 3.494717 2.521967 14 H 4.362795 3.503036 4.214086 2.834324 2.193466 15 H 5.219985 3.843804 4.146712 4.607818 3.269844 16 H 4.604091 3.266255 3.302680 5.215897 3.838854 17 H 2.833129 2.193210 2.513788 4.361615 3.501805 18 C 3.429092 2.925398 3.964006 2.876285 2.488127 19 H 4.524772 3.946959 4.928141 3.900104 3.464737 20 H 3.384413 3.322868 4.417709 2.485985 2.731809 21 C 2.876674 2.489415 3.477486 3.429106 2.924804 22 H 2.485897 2.732291 3.746006 3.384076 3.322088 23 H 3.900313 3.466147 4.338328 4.524561 3.946269 6 7 8 9 10 6 H 0.000000 7 O 2.893297 0.000000 8 O 4.346358 4.423528 0.000000 9 O 3.154151 2.222737 2.222760 0.000000 10 C 2.189643 3.166494 4.629381 3.469153 0.000000 11 C 2.744800 4.581709 5.190073 4.568539 1.502787 12 C 3.275546 5.190009 4.581539 4.568417 2.392337 13 C 3.306956 4.630746 3.167882 3.470752 2.578578 14 H 2.508802 3.064856 5.539887 4.044936 1.118611 15 H 3.302785 5.247281 6.259430 5.536434 2.255318 16 H 4.138544 6.255601 5.243962 5.532628 3.443187 17 H 4.211290 5.538818 3.063665 4.043728 3.695926 18 C 3.471807 3.494364 4.353994 3.390480 1.536434 19 H 4.331970 4.345374 5.391554 4.478306 2.176716 20 H 3.741573 2.836976 4.272933 2.933385 2.182414 21 C 3.960025 4.354106 3.494564 3.390661 2.508597 22 H 4.414221 4.272782 2.836785 2.933208 3.272888 23 H 4.923881 5.391397 4.345373 4.478186 3.267416 11 12 13 14 15 11 C 0.000000 12 C 1.344006 0.000000 13 C 2.392131 1.501982 0.000000 14 H 2.191824 3.357777 3.696873 0.000000 15 H 1.094741 2.176544 3.445629 2.477007 0.000000 16 H 2.174053 1.091891 2.251902 4.334683 2.631380 17 H 3.357577 2.191775 1.117613 4.813973 4.337191 18 C 2.460447 2.846718 2.508310 2.197902 3.300227 19 H 2.751583 3.266003 3.266506 2.510682 3.321269 20 H 3.437677 3.862581 3.273303 2.534459 4.243812 21 C 2.846708 2.460522 1.535805 3.489114 3.860983 22 H 3.862305 3.437358 2.181918 4.187336 4.907574 23 H 3.266298 2.752233 2.175540 4.170244 4.134889 16 17 18 19 20 16 H 0.000000 17 H 2.475965 0.000000 18 C 3.859895 3.488794 0.000000 19 H 4.134775 4.170208 1.119161 0.000000 20 H 4.906304 4.187019 1.121025 1.806213 0.000000 21 C 3.299711 2.197936 1.525134 2.182683 2.185573 22 H 4.242621 2.533833 2.185489 2.928690 2.307981 23 H 3.323357 2.511670 2.182685 2.302627 2.928371 21 22 23 21 C 0.000000 22 H 1.120908 0.000000 23 H 1.118957 1.805917 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): 1.2933786 0.9232392 0.6855556 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.7628106768 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.159300023449 A.U. after 10 cycles Convg = 0.5544D-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= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000661276 0.000014910 0.000406825 2 6 0.000372145 -0.000461886 0.000468239 3 1 0.000124969 0.000268215 0.001090522 4 6 -0.000775266 0.000023326 0.000471705 5 6 -0.000983014 -0.000484194 0.001156183 6 1 -0.000219773 0.000261868 -0.000982018 7 8 -0.001545098 -0.000075190 -0.000255867 8 8 -0.001555992 0.000053452 -0.000235370 9 8 -0.002331288 0.000049329 -0.001885604 10 6 0.001582031 0.000451027 0.000339782 11 6 0.001504564 0.000618983 0.000440308 12 6 0.000557491 0.000603104 0.000697458 13 6 -0.000764542 0.000349597 -0.001311230 14 1 -0.000055196 -0.000257181 -0.000084160 15 1 -0.000739903 -0.000629334 0.000444663 16 1 0.000866663 -0.000535239 -0.000099113 17 1 0.000153435 -0.000296170 0.000028441 18 6 0.001944263 0.000075253 -0.000357360 19 1 0.000117084 -0.000003337 -0.000127013 20 1 0.000168707 -0.000002981 0.000029561 21 6 0.001921390 0.000011470 -0.000318436 22 1 0.000083677 -0.000021036 0.000069196 23 1 0.000234932 -0.000013985 0.000013287 ------------------------------------------------------------------- Cartesian Forces: Max 0.002331288 RMS 0.000764091 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000284587 Magnitude of corrector gradient = 0.0055257389 Magnitude of analytic gradient = 0.0063470184 Magnitude of difference = 0.0041103876 Angle between gradients (degrees)= 39.7582 Pt 20 Step number 18 out of a maximum of 20 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 -1.326092 -1.142373 -0.179813 2 6 0 -0.022688 -0.774552 -0.848528 3 1 0 0.003412 -1.188963 -1.886481 4 6 0 -1.326151 1.142396 -0.179948 5 6 0 -0.023355 0.774361 -0.849130 6 1 0 0.000139 1.187593 -1.890385 7 8 0 -1.848142 2.211793 0.087585 8 8 0 -1.848229 -2.211741 0.087584 9 8 0 -2.032915 0.000019 0.208359 10 6 0 1.179558 1.289467 -0.039753 11 6 0 2.402340 0.672009 -0.656191 12 6 0 2.402271 -0.671964 -0.656131 13 6 0 1.178054 -1.289092 -0.040659 14 1 0 1.206010 2.406741 -0.053201 15 1 0 3.190340 1.314293 -1.052376 16 1 0 3.196187 -1.316807 -1.047695 17 1 0 1.207217 -2.407334 -0.052363 18 6 0 1.049433 0.762614 1.397059 19 1 0 1.902911 1.151264 2.007548 20 1 0 0.103486 1.154121 1.853588 21 6 0 1.049198 -0.762523 1.396930 22 1 0 0.103311 -1.153874 1.853989 23 1 0 1.903114 -1.151389 2.007060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510408 0.000000 3 H 2.163901 1.117929 0.000000 4 C 2.284769 2.412613 3.180444 0.000000 5 C 2.412257 1.548913 2.220688 1.510143 0.000000 6 H 3.180203 2.221711 2.376561 2.164875 1.120502 7 O 3.405065 3.623098 4.346300 1.219696 2.504694 8 O 1.219703 2.504879 2.893369 3.405051 3.622762 9 O 1.398333 2.399579 3.154149 1.398328 2.399213 10 C 3.494532 2.521842 3.307013 2.513934 1.538644 11 C 4.173742 2.830246 3.275924 3.788102 2.435507 12 C 3.787988 2.434742 2.745099 4.173701 2.830683 13 C 2.512298 1.535964 2.190175 3.493219 2.520883 14 H 4.361626 3.501838 4.211442 2.833103 2.193058 15 H 5.214857 3.837757 4.137454 4.603191 3.265068 16 H 4.608108 3.270301 3.303592 5.220364 3.844199 17 H 2.834436 2.193747 2.509495 4.362891 3.503189 18 C 3.429085 2.924890 3.960359 2.876558 2.489252 19 H 4.524576 3.946375 4.924248 3.900264 3.466002 20 H 3.384125 3.322217 4.414540 2.485813 2.732213 21 C 2.876180 2.488206 3.472219 3.428928 2.925264 22 H 2.485896 2.731915 3.741968 3.384245 3.322798 23 H 3.900035 3.464838 4.332429 4.524666 3.946850 6 7 8 9 10 6 H 0.000000 7 O 2.894390 0.000000 8 O 4.345607 4.423534 0.000000 9 O 3.154103 2.222762 2.222741 0.000000 10 C 2.196872 3.167628 4.630569 3.470478 0.000000 11 C 2.749478 4.581565 5.190043 4.568424 1.502147 12 C 3.278959 5.189911 4.581569 4.568345 2.392104 13 C 3.308012 4.629310 3.166405 3.469026 2.578560 14 H 2.513104 3.063604 5.538824 4.043681 1.117668 15 H 3.300862 5.243217 6.254567 5.531651 2.251503 16 H 4.146911 6.259803 5.247466 5.536715 3.446071 17 H 4.214127 5.539958 3.064897 4.044970 3.696927 18 C 3.476911 3.494394 4.354074 3.390491 1.535883 19 H 4.337712 4.345271 5.391393 4.478077 2.175726 20 H 3.745548 2.836598 4.272820 2.933076 2.181969 21 C 3.963574 4.353794 3.494239 3.390220 2.508330 22 H 4.417403 4.272711 2.836861 2.933092 3.273299 23 H 4.927701 5.391410 4.345263 4.478101 3.266613 11 12 13 14 15 11 C 0.000000 12 C 1.343973 0.000000 13 C 2.392420 1.502784 0.000000 14 H 2.191826 3.357528 3.695960 0.000000 15 H 1.091071 2.173311 3.442453 2.475755 0.000000 16 H 2.176891 1.095193 2.255604 4.337584 2.631110 17 H 3.357869 2.191849 1.118683 4.814076 4.333972 18 C 2.460569 2.846712 2.508600 2.197936 3.299631 19 H 2.752204 3.266299 3.267401 2.511689 3.323731 20 H 3.437463 3.862342 3.272943 2.533862 4.242517 21 C 2.846785 2.460502 1.536405 3.488797 3.859632 22 H 3.862692 3.437755 2.182441 4.187039 4.905972 23 H 3.266024 2.751653 2.176655 4.170242 4.134814 16 17 18 19 20 16 H 0.000000 17 H 2.477083 0.000000 18 C 3.861264 3.489167 0.000000 19 H 4.135027 4.170234 1.119005 0.000000 20 H 4.907924 4.187461 1.120943 1.806002 0.000000 21 C 3.300452 2.197913 1.525137 2.182719 2.185505 22 H 4.244078 2.534551 2.185602 2.928448 2.307995 23 H 3.321284 2.510557 2.182723 2.302653 2.928752 21 22 23 21 C 0.000000 22 H 1.121054 0.000000 23 H 1.119217 1.806303 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): 1.2933704 0.9232919 0.6855864 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.7670583184 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.159296308953 A.U. after 10 cycles Convg = 0.8850D-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= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000775218 -0.000020303 0.000464073 2 6 -0.000903542 0.000411110 0.001094186 3 1 -0.000195388 -0.000218000 -0.000836494 4 6 -0.000665711 -0.000006888 0.000421980 5 6 0.000201371 0.000329605 0.000486599 6 1 0.000085728 -0.000224706 0.000898073 7 8 -0.001564149 -0.000050601 -0.000238823 8 8 -0.001548866 0.000073891 -0.000254823 9 8 -0.002348139 -0.000033686 -0.001886554 10 6 -0.000482646 -0.000292926 -0.001099080 11 6 0.000040717 -0.000879492 0.000782934 12 6 0.001739683 -0.000871381 0.000428022 13 6 0.001545055 -0.000463807 0.000246469 14 1 0.000144908 0.000271501 0.000023914 15 1 0.001294921 0.000885539 -0.000242225 16 1 -0.000970620 0.000814069 0.000529121 17 1 -0.000071048 0.000310136 -0.000093184 18 6 0.001919547 0.000002852 -0.000322184 19 1 0.000207171 0.000006034 -0.000014716 20 1 0.000106766 0.000014839 0.000063863 21 6 0.001964587 -0.000083356 -0.000334961 22 1 0.000187582 0.000008909 0.000021419 23 1 0.000087290 0.000016662 -0.000137609 ------------------------------------------------------------------- Cartesian Forces: Max 0.002348139 RMS 0.000777875 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000294090 Magnitude of corrector gradient = 0.0055174794 Magnitude of analytic gradient = 0.0064615165 Magnitude of difference = 0.0041193140 Angle between gradients (degrees)= 39.2388 Pt 20 Step number 19 out of a maximum of 20 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 -1.326173 -1.142375 -0.179944 2 6 0 -0.023274 -0.774420 -0.849053 3 1 0 0.000608 -1.187839 -1.889907 4 6 0 -1.326064 1.142391 -0.179899 5 6 0 -0.022781 0.774477 -0.848699 6 1 0 0.003153 1.188777 -1.886989 7 8 0 -1.848099 2.211784 0.087582 8 8 0 -1.848180 -2.211753 0.087619 9 8 0 -2.032853 0.000030 0.208432 10 6 0 1.178365 1.289117 -0.040526 11 6 0 2.402210 0.671833 -0.656244 12 6 0 2.402348 -0.672152 -0.656141 13 6 0 1.179349 -1.289434 -0.039771 14 1 0 1.207095 2.407194 -0.052569 15 1 0 3.196173 1.316749 -1.048080 16 1 0 3.189922 -1.314305 -1.052710 17 1 0 1.205772 -2.406697 -0.053099 18 6 0 1.049213 0.762580 1.396957 19 1 0 1.903074 1.151390 2.007182 20 1 0 0.103307 1.154029 1.853882 21 6 0 1.049288 -0.762552 1.397096 22 1 0 0.103261 -1.153937 1.853587 23 1 0 1.902691 -1.151288 2.007651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510179 0.000000 3 H 2.164806 1.120206 0.000000 4 C 2.284766 2.412301 3.180277 0.000000 5 C 2.412546 1.548897 2.221563 1.510365 0.000000 6 H 3.180468 2.220845 2.376619 2.164054 1.118197 7 O 3.405049 3.622801 4.345759 1.219700 2.504847 8 O 1.219694 2.504708 2.894309 3.405063 3.623029 9 O 1.398328 2.399262 3.154207 1.398335 2.399517 10 C 3.493465 2.521079 3.307965 2.512592 1.536474 11 C 4.173613 2.830512 3.278414 3.787923 2.434781 12 C 3.788105 2.435430 2.748904 4.173779 2.830383 13 C 2.513745 1.538337 2.196077 3.494353 2.521747 14 H 4.362695 3.502979 4.213750 2.834226 2.193669 15 H 5.220398 3.844144 4.146477 4.608120 3.270395 16 H 4.602868 3.264595 3.299791 5.214526 3.837459 17 H 2.832904 2.192813 2.512350 4.361457 3.501741 18 C 3.428983 2.925263 3.963229 2.876225 2.488430 19 H 4.524700 3.946852 4.927339 3.900094 3.465118 20 H 3.384277 3.322770 4.417109 2.485860 2.732014 21 C 2.876479 2.489120 3.476347 3.428996 2.924959 22 H 2.485692 2.732089 3.745055 3.383955 3.322200 23 H 3.900155 3.465852 4.337074 4.524510 3.946485 6 7 8 9 10 6 H 0.000000 7 O 2.893546 0.000000 8 O 4.346276 4.423537 0.000000 9 O 3.154240 2.222745 2.222765 0.000000 10 C 2.191032 3.166578 4.629523 3.469243 0.000000 11 C 2.745440 4.581469 5.189818 4.568235 1.502646 12 C 3.276306 5.190040 4.581543 4.568405 2.392423 13 C 3.307141 4.630355 3.167464 3.470240 2.578551 14 H 2.509804 3.064644 5.539768 4.044728 1.118511 15 H 3.303865 5.247428 6.259843 5.536722 2.255544 16 H 4.137263 6.254217 5.242922 5.531305 3.442191 17 H 4.211518 5.538618 3.063401 4.043443 3.695937 18 C 3.472778 3.494148 4.353838 3.390163 1.536319 19 H 4.333090 4.345181 5.391415 4.478019 2.176529 20 H 3.742373 2.836661 4.272759 2.932984 2.182379 21 C 3.960720 4.353889 3.494314 3.390287 2.508538 22 H 4.414775 4.272547 2.836501 2.932773 3.272922 23 H 4.924670 5.391228 4.345128 4.477860 3.267300 11 12 13 14 15 11 C 0.000000 12 C 1.343984 0.000000 13 C 2.392069 1.502224 0.000000 14 H 2.191849 3.357871 3.696754 0.000000 15 H 1.095367 2.177039 3.446224 2.477204 0.000000 16 H 2.173112 1.090825 2.251459 4.333755 2.631066 17 H 3.357468 2.191826 1.117655 4.813891 4.337711 18 C 2.460584 2.846865 2.508363 2.197909 3.300719 19 H 2.751899 3.266170 3.266713 2.510777 3.321758 20 H 3.437761 3.862738 3.273271 2.534428 4.244253 21 C 2.846764 2.460636 1.535939 3.489086 3.861541 22 H 3.862364 3.437536 2.182001 4.187306 4.908163 23 H 3.266439 2.752275 2.175832 4.170269 4.135432 16 17 18 19 20 16 H 0.000000 17 H 2.475761 0.000000 18 C 3.859657 3.488767 0.000000 19 H 4.135041 4.170248 1.119208 0.000000 20 H 4.905929 4.186977 1.121049 1.806286 0.000000 21 C 3.299742 2.197901 1.525132 2.182734 2.185593 22 H 4.242612 2.533849 2.185492 2.928728 2.307965 23 H 3.324056 2.511661 2.182719 2.302678 2.928466 21 22 23 21 C 0.000000 22 H 1.120951 0.000000 23 H 1.119013 1.806015 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): 1.2933488 0.9233084 0.6856038 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.7685114376 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.159295319573 A.U. after 10 cycles Convg = 0.9647D-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= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000664826 0.000005775 0.000436026 2 6 0.000060277 -0.000215506 0.000538110 3 1 0.000048713 0.000172548 0.000699863 4 6 -0.000748707 0.000013058 0.000468334 5 6 -0.000693370 -0.000295130 0.001094777 6 1 -0.000166797 0.000166568 -0.000644900 7 8 -0.001555954 -0.000066197 -0.000256112 8 8 -0.001568986 0.000047849 -0.000242619 9 8 -0.002354548 0.000024145 -0.001895612 10 6 0.001198950 0.000325513 0.000015576 11 6 0.001900072 0.000930589 0.000411787 12 6 -0.000142581 0.000990947 0.000797079 13 6 -0.000289916 0.000264158 -0.000931661 14 1 -0.000033541 -0.000213406 -0.000074619 15 1 -0.001045311 -0.000888237 0.000566160 16 1 0.001418807 -0.000990786 -0.000280234 17 1 0.000149213 -0.000290872 0.000025203 18 6 0.001971749 0.000076959 -0.000332731 19 1 0.000094176 -0.000017737 -0.000126899 20 1 0.000182858 -0.000007275 0.000023964 21 6 0.001924678 -0.000012561 -0.000329249 22 1 0.000112648 -0.000014677 0.000062763 23 1 0.000202397 -0.000005725 -0.000025005 ------------------------------------------------------------------- Cartesian Forces: Max 0.002354548 RMS 0.000769741 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000271623 Magnitude of corrector gradient = 0.0055237343 Magnitude of analytic gradient = 0.0063939526 Magnitude of difference = 0.0038716185 Angle between gradients (degrees)= 37.0113 Pt 20 Step number 20 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met Maximum number of corrector steps exceded. Error termination via Lnk1e in C:\G09W\l123.exe at Thu Dec 15 17:16:02 2011. Job cpu time: 0 days 0 hours 1 minutes 35.0 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 5 Scr= 1