Entering Link 1 = C:\G09W\l1.exe PID= 3384. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 06-Dec-2012 ****************************************** %mem=750MB %chk=H:\Labs\3rdyearlab\DielsAlder\Maleicadduct_irc_endonew.chk --------------------------------- # irc=(maxpoints=200,calcall) am1 --------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,42=200,44=3,71=1/23(3); 2/29=1/2; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=700000,71=2,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; ------------------------ Maleicadduct_irc_endonew ------------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.40167 0.76156 -0.51576 C -2.40172 -0.76141 -0.51582 C -1.3035 -1.35725 0.29693 C -0.84609 -0.69864 1.43607 C -0.84601 0.69859 1.43607 C -1.30333 1.35726 0.29693 H -2.35254 1.14447 -1.56972 H -2.35252 -1.14425 -1.56979 H -1.15341 -2.44425 0.19162 H -0.34902 -1.25444 2.24563 H -0.34888 1.25434 2.24564 H -1.1532 2.44427 0.1917 H -3.37632 -1.12947 -0.08824 H -3.37621 1.12965 -0.08807 C 1.46697 1.13959 -0.24326 C 0.27729 0.70426 -1.02619 C 0.27728 -0.70424 -1.02622 C 1.46691 -1.13964 -0.24329 H -0.14219 1.34896 -1.80265 H -0.14226 -1.3489 -1.80268 O 1.94938 -2.21961 0.05785 O 1.94949 2.21953 0.05788 O 2.15485 -0.00004 0.2185 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 = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.401669 0.761555 -0.515764 2 6 0 -2.401718 -0.761410 -0.515816 3 6 0 -1.303499 -1.357245 0.296931 4 6 0 -0.846091 -0.698640 1.436065 5 6 0 -0.846010 0.698593 1.436073 6 6 0 -1.303327 1.357258 0.296927 7 1 0 -2.352537 1.144467 -1.569715 8 1 0 -2.352519 -1.144254 -1.569786 9 1 0 -1.153405 -2.444251 0.191624 10 1 0 -0.349022 -1.254443 2.245630 11 1 0 -0.348879 1.254335 2.245641 12 1 0 -1.153202 2.444273 0.191698 13 1 0 -3.376320 -1.129468 -0.088236 14 1 0 -3.376205 1.129652 -0.088069 15 6 0 1.466965 1.139592 -0.243255 16 6 0 0.277292 0.704262 -1.026186 17 6 0 0.277283 -0.704235 -1.026225 18 6 0 1.466906 -1.139638 -0.243287 19 1 0 -0.142187 1.348960 -1.802654 20 1 0 -0.142261 -1.348901 -1.802676 21 8 0 1.949379 -2.219605 0.057846 22 8 0 1.949494 2.219533 0.057880 23 8 0 2.154846 -0.000044 0.218495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522965 0.000000 3 C 2.521064 1.490524 0.000000 4 C 2.891648 2.496749 1.393057 0.000000 5 C 2.496739 2.891662 2.394454 1.397233 0.000000 6 C 1.490531 2.521065 2.714503 2.394455 1.393066 7 H 1.122430 2.178414 3.292933 3.834206 3.391635 8 H 2.178414 1.122427 2.151846 3.391613 3.834168 9 H 3.512229 2.211495 1.102361 2.165695 3.394203 10 H 3.987845 3.475950 2.172331 1.100632 2.171803 11 H 3.475937 3.987859 3.395456 2.171807 1.100631 12 H 2.211495 3.512232 3.805943 3.394211 2.165695 13 H 2.169952 1.126117 2.120571 2.985157 3.473873 14 H 1.126117 2.169956 3.260213 3.473775 2.985081 15 C 3.896601 4.319121 3.768483 3.398447 2.892140 16 C 2.727755 3.096089 2.915364 3.048410 2.706392 17 C 3.096110 2.727789 2.162414 2.706450 3.048381 18 C 4.319103 3.896611 2.830960 2.892172 3.398371 19 H 2.665781 3.348894 3.616690 3.895824 3.377528 20 H 3.348894 2.665764 2.399353 3.377523 3.895766 21 O 5.305465 4.624658 3.373728 3.468065 4.269612 22 O 4.624650 5.305487 4.840708 4.269710 3.468071 23 O 4.677713 4.677731 3.715952 3.313025 3.312963 6 7 8 9 10 6 C 0.000000 7 H 2.151854 0.000000 8 H 3.292869 2.288721 0.000000 9 H 3.805921 4.173623 2.496083 0.000000 10 H 3.395456 4.932109 4.310863 2.506315 0.000000 11 H 2.172338 4.310877 4.932067 4.306482 2.508778 12 H 1.102367 2.496092 4.173573 4.888524 4.306488 13 H 3.260285 2.900636 1.800938 2.597754 3.824537 14 H 2.120578 1.800942 2.900701 4.218039 4.504875 15 C 2.830847 4.043280 4.643716 4.460873 3.901764 16 C 2.162265 2.721251 3.260125 3.666482 3.864398 17 C 2.915272 3.260220 2.721201 2.560797 3.376392 18 C 3.768357 4.643780 4.043220 2.959255 3.083096 19 H 2.399282 2.231978 3.340047 4.403198 4.817581 20 H 3.616587 3.340131 2.231896 2.489867 4.054683 21 O 4.840579 5.698457 4.723547 3.113781 3.316713 22 O 3.373649 4.723590 5.698392 5.603280 4.705097 23 O 3.715828 4.982379 4.982319 4.113319 3.457188 11 12 13 14 15 11 H 0.000000 12 H 2.506306 0.000000 13 H 4.504986 4.218085 0.000000 14 H 3.824454 2.597738 2.259120 0.000000 15 C 3.083028 2.959164 5.350708 4.845666 0.000000 16 C 3.376318 2.560702 4.194186 3.795927 1.489233 17 C 3.864348 3.666432 3.795980 4.194193 2.329825 18 C 3.901659 4.460784 4.845718 5.350654 2.279230 19 H 4.054672 2.489840 4.420571 3.666984 2.250540 20 H 4.817510 4.403146 3.666960 4.420576 3.348731 21 O 4.704965 5.603185 5.438089 6.292905 3.406991 22 O 3.316689 3.113702 6.292968 5.438034 1.220569 23 O 3.457084 4.113221 5.653625 5.653558 1.408958 16 17 18 19 20 16 C 0.000000 17 C 1.408497 0.000000 18 C 2.329824 1.489218 0.000000 19 H 1.092932 2.234817 3.348720 0.000000 20 H 2.234824 1.092926 2.250534 2.697861 0.000000 21 O 3.538361 2.503490 1.220570 4.535500 2.931659 22 O 2.503499 3.538360 3.406996 2.931657 4.535508 23 O 2.360188 2.360181 1.408964 3.343832 3.343837 21 22 23 21 O 0.000000 22 O 4.439138 0.000000 23 O 2.234832 2.234835 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): 1.2577958 0.8581287 0.6509741 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6247021770 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515048020206E-01 A.U. after 15 cycles Convg = 0.9563D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.51D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.50D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.55277 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87035 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52507 Alpha occ. eigenvalues -- -0.48002 -0.47292 -0.45832 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34506 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02871 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06915 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19150 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140039 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140041 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083395 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150363 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150346 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.083421 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.909896 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.909895 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861273 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847283 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.847283 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861276 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.900622 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900624 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678889 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206869 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206931 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678882 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.826736 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826733 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265271 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265269 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.258663 Mulliken atomic charges: 1 1 C -0.140039 2 C -0.140041 3 C -0.083395 4 C -0.150363 5 C -0.150346 6 C -0.083421 7 H 0.090104 8 H 0.090105 9 H 0.138727 10 H 0.152717 11 H 0.152717 12 H 0.138724 13 H 0.099378 14 H 0.099376 15 C 0.321111 16 C -0.206869 17 C -0.206931 18 C 0.321118 19 H 0.173264 20 H 0.173267 21 O -0.265271 22 O -0.265269 23 O -0.258663 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049441 2 C 0.049442 3 C 0.055331 4 C 0.002355 5 C 0.002371 6 C 0.055304 15 C 0.321111 16 C -0.033605 17 C -0.033664 18 C 0.321118 21 O -0.265271 22 O -0.265269 23 O -0.258663 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.041887 2 C -0.041919 3 C -0.066399 4 C -0.189039 5 C -0.188941 6 C -0.066551 7 H 0.036084 8 H 0.036087 9 H 0.098162 10 H 0.147452 11 H 0.147453 12 H 0.098173 13 H 0.050502 14 H 0.050496 15 C 1.114969 16 C -0.150636 17 C -0.150818 18 C 1.115017 19 H 0.116788 20 H 0.116801 21 O -0.711028 22 O -0.711020 23 O -0.809748 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.044694 2 C 0.044670 3 C 0.031763 4 C -0.041587 5 C -0.041488 6 C 0.031622 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 1.114969 16 C -0.033848 17 C -0.034017 18 C 1.115017 19 H 0.000000 20 H 0.000000 21 O -0.711028 22 O -0.711020 23 O -0.809748 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8572 Y= 0.0002 Z= -1.9278 Tot= 6.1662 N-N= 4.686247021770D+02 E-N=-8.394527261878D+02 KE=-4.711712229880D+01 Exact polarizability: 98.590 0.001 121.592 -0.852 0.001 82.629 Approx polarizability: 66.327 0.002 116.026 -0.818 0.002 72.227 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003233 0.000000550 -0.000000300 2 6 -0.000007140 0.000000441 0.000001849 3 6 0.000014575 0.000003500 -0.000014301 4 6 0.000001870 0.000004275 0.000003919 5 6 0.000001940 -0.000004511 0.000001946 6 6 0.000004693 0.000001406 -0.000007859 7 1 -0.000000169 -0.000000126 0.000000099 8 1 -0.000000325 -0.000000650 -0.000001654 9 1 -0.000002140 -0.000003472 0.000002814 10 1 -0.000000962 -0.000000605 0.000000106 11 1 -0.000001101 0.000000371 0.000000382 12 1 -0.000000235 0.000000455 0.000001210 13 1 -0.000000588 -0.000000288 -0.000000423 14 1 -0.000000274 0.000000068 -0.000000392 15 6 0.000002816 0.000001846 -0.000001014 16 6 -0.000004138 0.000009054 0.000005502 17 6 -0.000011338 -0.000007971 0.000009717 18 6 0.000006122 -0.000003446 -0.000000026 19 1 0.000000579 -0.000000223 -0.000000175 20 1 0.000000232 -0.000000702 -0.000001276 21 8 -0.000000467 0.000000421 -0.000000162 22 8 -0.000000733 -0.000000961 -0.000000077 23 8 0.000000017 0.000000569 0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014575 RMS 0.000004102 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 0.2589 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 -2.484255 0.761621 -0.527195 2 6 0 -2.484304 -0.761472 -0.527247 3 6 0 -1.372917 -1.353296 0.272228 4 6 0 -0.926992 -0.693878 1.427745 5 6 0 -0.926911 0.693835 1.427752 6 6 0 -1.372742 1.353311 0.272221 7 1 0 -2.438763 1.143828 -1.581793 8 1 0 -2.438744 -1.143610 -1.581864 9 1 0 -1.232190 -2.442988 0.178764 10 1 0 -0.442423 -1.257149 2.239702 11 1 0 -0.442281 1.257047 2.239712 12 1 0 -1.231989 2.443014 0.178839 13 1 0 -3.455943 -1.130765 -0.095315 14 1 0 -3.455827 1.130953 -0.095147 15 6 0 1.383764 1.139602 -0.254936 16 6 0 0.183197 0.710668 -1.025342 17 6 0 0.183190 -0.710636 -1.025384 18 6 0 1.383705 -1.139644 -0.254969 19 1 0 -0.209259 1.342739 -1.827754 20 1 0 -0.209335 -1.342676 -1.827777 21 8 0 1.867654 -2.219356 0.046290 22 8 0 1.867769 2.219288 0.046324 23 8 0 2.072026 -0.000042 0.205678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523093 0.000000 3 C 2.519330 1.491508 0.000000 4 C 2.892289 2.500356 1.403175 0.000000 5 C 2.500346 2.892302 2.392677 1.387713 0.000000 6 C 1.491517 2.519330 2.706607 2.392679 1.403185 7 H 1.122643 2.178143 3.287711 3.836656 3.397874 8 H 2.178142 1.122641 2.148863 3.397852 3.836617 9 H 3.512202 2.212180 1.102710 2.170826 3.390107 10 H 3.987509 3.474331 2.178535 1.100616 2.168025 11 H 3.474317 3.987523 3.398672 2.168028 1.100615 12 H 2.212179 3.512204 3.800072 3.390115 2.170825 13 H 2.170673 1.125622 2.126878 2.984322 3.470577 14 H 1.125621 2.170677 3.262663 3.470477 2.984243 15 C 3.895968 4.318586 3.753896 3.395977 2.892986 16 C 2.714046 3.087209 2.892253 3.036924 2.692637 17 C 3.087231 2.714084 2.125624 2.692699 3.036897 18 C 4.318568 3.895978 2.814702 2.893018 3.395901 19 H 2.684168 3.360781 3.610073 3.906562 3.396236 20 H 3.360780 2.684150 2.400845 3.396232 3.906503 21 O 5.306055 4.625355 3.361905 3.470669 4.266698 22 O 4.625346 5.306077 4.828709 4.266796 3.470675 23 O 4.677278 4.677296 3.701805 3.311943 3.311881 6 7 8 9 10 6 C 0.000000 7 H 2.148871 0.000000 8 H 3.287644 2.287438 0.000000 9 H 3.800050 4.173802 2.498793 0.000000 10 H 3.398673 4.934965 4.313067 2.505476 0.000000 11 H 2.178543 4.313080 4.934923 4.308332 2.514197 12 H 1.102716 2.498802 4.173752 4.886002 4.308338 13 H 3.262736 2.901386 1.801301 2.596561 3.814391 14 H 2.126886 1.801305 2.901451 4.218133 4.498350 15 C 2.814586 4.046267 4.646005 4.457159 3.911854 16 C 2.125466 2.715131 3.259239 3.660429 3.863188 17 C 2.892158 3.259335 2.715083 2.540535 3.369103 18 C 3.753765 4.646070 4.046206 2.954613 3.093854 19 H 2.400770 2.251832 3.348581 4.405023 4.833010 20 H 3.609966 3.348665 2.251748 2.506616 4.075049 21 O 4.828577 5.701480 4.727915 3.110722 3.327664 22 O 3.361823 4.727959 5.701415 5.600366 4.715243 23 O 3.701678 4.985048 4.984988 4.109325 3.469875 11 12 13 14 15 11 H 0.000000 12 H 2.505465 0.000000 13 H 4.498462 4.218178 0.000000 14 H 3.814306 2.596541 2.261717 0.000000 15 C 3.093785 2.954523 5.348160 4.842236 0.000000 16 C 3.369025 2.540438 4.183201 3.779470 1.489588 17 C 3.863139 3.660381 3.779528 4.183208 2.336311 18 C 3.911750 4.457071 4.842289 5.348104 2.279246 19 H 4.075037 2.506591 4.434019 3.686052 2.247831 20 H 4.832938 4.404972 3.686027 4.434022 3.342678 21 O 4.715112 5.600272 5.435602 6.291583 3.406976 22 O 3.327640 3.110645 6.291647 5.435546 1.220959 23 O 3.469771 4.109228 5.650450 5.650381 1.408779 16 17 18 19 20 16 C 0.000000 17 C 1.421304 0.000000 18 C 2.336311 1.489571 0.000000 19 H 1.094258 2.239233 3.342666 0.000000 20 H 2.239242 1.094251 2.247826 2.685415 0.000000 21 O 3.545537 2.502427 1.220959 4.529253 2.931651 22 O 2.502436 3.545535 3.406981 2.931647 4.529261 23 O 2.363936 2.363928 1.408785 3.337989 3.337995 21 22 23 21 O 0.000000 22 O 4.438645 0.000000 23 O 2.234397 2.234400 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): 1.2598812 0.8602488 0.6520717 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8242370614 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.523863865718E-01 A.U. after 14 cycles Convg = 0.3966D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.55D-01 Max=4.01D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.04D-02 Max=2.78D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.30D-03 Max=7.43D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.77D-03 Max=3.33D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.49D-04 Max=5.45D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.08D-05 Max=5.54D-04 LinEq1: Iter= 6 NonCon= 72 RMS=9.94D-06 Max=1.09D-04 LinEq1: Iter= 7 NonCon= 72 RMS=1.85D-06 Max=1.82D-05 LinEq1: Iter= 8 NonCon= 55 RMS=3.66D-07 Max=2.83D-06 LinEq1: Iter= 9 NonCon= 14 RMS=6.86D-08 Max=8.34D-07 LinEq1: Iter= 10 NonCon= 1 RMS=1.11D-08 Max=9.74D-08 LinEq1: Iter= 11 NonCon= 0 RMS=1.38D-09 Max=6.88D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000411987 0.000068743 0.000065374 2 6 -0.000416153 -0.000067721 0.000067465 3 6 0.007526498 0.002185347 -0.008300944 4 6 0.000795557 0.002688836 0.002112958 5 6 0.000795533 -0.002689156 0.002110629 6 6 0.007518458 -0.002181551 -0.008296515 7 1 -0.000192016 -0.000035929 -0.000015958 8 1 -0.000192146 0.000035161 -0.000017729 9 1 0.000079445 0.000092299 -0.000010035 10 1 -0.000640467 -0.000103671 0.000220078 11 1 -0.000640621 0.000103522 0.000220321 12 1 0.000081222 -0.000095400 -0.000011568 13 1 0.000120417 -0.000052872 0.000182938 14 1 0.000120827 0.000052651 0.000183020 15 6 -0.000493013 0.000070576 -0.000092071 16 6 -0.007539084 0.004726153 0.006895749 17 6 -0.007544877 -0.004724129 0.006898395 18 6 -0.000489705 -0.000072101 -0.000091459 19 1 0.000910099 -0.000588128 -0.000371606 20 1 0.000909722 0.000587150 -0.000372843 21 8 0.000158595 0.000267624 -0.000147360 22 8 0.000158436 -0.000268070 -0.000147284 23 8 -0.000614740 0.000000665 -0.001081554 ------------------------------------------------------------------- Cartesian Forces: Max 0.008300944 RMS 0.002810638 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 = 0.25887 NET REACTION COORDINATE UP TO THIS POINT = 0.25887 # 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 -2.484953 0.761696 -0.527099 2 6 0 -2.485005 -0.761547 -0.527150 3 6 0 -1.360460 -1.349569 0.258711 4 6 0 -0.925767 -0.689316 1.430998 5 6 0 -0.925687 0.689273 1.431005 6 6 0 -1.360297 1.349588 0.258712 7 1 0 -2.442586 1.143069 -1.582354 8 1 0 -2.442575 -1.142853 -1.582427 9 1 0 -1.230695 -2.442052 0.178454 10 1 0 -0.454443 -1.260034 2.245222 11 1 0 -0.454301 1.259931 2.245235 12 1 0 -1.230474 2.442070 0.178514 13 1 0 -3.453885 -1.132001 -0.091565 14 1 0 -3.453768 1.132188 -0.091403 15 6 0 1.382866 1.139595 -0.255198 16 6 0 0.171040 0.717709 -1.013486 17 6 0 0.171025 -0.717677 -1.013522 18 6 0 1.382809 -1.139637 -0.255229 19 1 0 -0.193955 1.335677 -1.840591 20 1 0 -0.194030 -1.335617 -1.840616 21 8 0 1.867902 -2.219108 0.046151 22 8 0 1.868016 2.219038 0.046185 23 8 0 2.071275 -0.000042 0.204363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523243 0.000000 3 C 2.517821 1.492632 0.000000 4 C 2.893206 2.504154 1.413913 0.000000 5 C 2.504142 2.893220 2.391689 1.378589 0.000000 6 C 1.492637 2.517824 2.699157 2.391694 1.413921 7 H 1.122855 2.177801 3.282341 3.839097 3.404004 8 H 2.177802 1.122856 2.145576 3.403989 3.839064 9 H 3.512117 2.212525 1.103086 2.175760 3.386312 10 H 3.986995 3.472422 2.185202 1.100375 2.164444 11 H 3.472408 3.987010 3.402483 2.164445 1.100375 12 H 2.212523 3.512117 3.794714 3.386317 2.175759 13 H 2.171315 1.125032 2.133649 2.984217 3.468003 14 H 1.125032 2.171314 3.265522 3.467905 2.984140 15 C 3.895736 4.318417 3.739770 3.393812 2.894043 16 C 2.700519 3.078846 2.870125 3.026253 2.679395 17 C 3.078859 2.700551 2.088854 2.679447 3.026219 18 C 4.318399 3.895752 2.798881 2.894076 3.393738 19 H 2.702478 3.372297 3.602548 3.916560 3.414178 20 H 3.372296 2.702465 2.401651 3.414177 3.916505 21 O 5.306708 4.626116 3.350164 3.473132 4.263876 22 O 4.626104 5.306731 4.816968 4.263972 3.473137 23 O 4.677017 4.677038 3.687951 3.310890 3.310829 6 7 8 9 10 6 C 0.000000 7 H 2.145582 0.000000 8 H 3.282283 2.285922 0.000000 9 H 3.794703 4.173992 2.501454 0.000000 10 H 3.402487 4.937403 4.314777 2.504249 0.000000 11 H 2.185209 4.314784 4.937368 4.310341 2.519965 12 H 1.103087 2.501454 4.173940 4.884122 4.310346 13 H 3.265591 2.901916 1.801536 2.594555 3.804421 14 H 2.133650 1.801539 2.901978 4.217826 4.492047 15 C 2.798776 4.049128 4.648130 4.454992 3.922502 16 C 2.088720 2.708427 3.258277 3.656456 3.862884 17 C 2.870037 3.258359 2.708382 2.521725 3.362257 18 C 3.739654 4.648188 4.049078 2.952079 3.105197 19 H 2.401587 2.271591 3.356495 4.407109 4.847621 20 H 3.602455 3.356573 2.271514 2.524979 4.094826 21 O 4.816849 5.704083 4.731892 3.109423 3.339014 22 O 3.350092 4.731927 5.704024 5.598684 4.725835 23 O 3.687837 4.987384 4.987332 4.106957 3.483093 11 12 13 14 15 11 H 0.000000 12 H 2.504243 0.000000 13 H 4.492157 4.217876 0.000000 14 H 3.804339 2.594548 2.264188 0.000000 15 C 3.105129 2.951965 5.346128 4.839412 0.000000 16 C 3.362189 2.521611 4.172702 3.763145 1.490474 17 C 3.862830 3.656385 3.763195 4.172700 2.343731 18 C 3.922400 4.454886 4.839468 5.346074 2.279232 19 H 4.094812 2.524927 4.446984 3.705057 2.244612 20 H 4.847555 4.407042 3.705036 4.446987 3.335690 21 O 4.725706 5.598574 5.433431 6.290490 3.406898 22 O 3.338991 3.109324 6.290554 5.433374 1.221229 23 O 3.482990 4.106839 5.647681 5.647611 1.408500 16 17 18 19 20 16 C 0.000000 17 C 1.435386 0.000000 18 C 2.343731 1.490463 0.000000 19 H 1.095084 2.243550 3.335677 0.000000 20 H 2.243561 1.095080 2.244612 2.671294 0.000000 21 O 3.553458 2.501318 1.221229 4.521896 2.931213 22 O 2.501324 3.553457 3.406902 2.931207 4.521905 23 O 2.368378 2.368374 1.408506 3.331253 3.331262 21 22 23 21 O 0.000000 22 O 4.438146 0.000000 23 O 2.233975 2.233976 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): 1.2617254 0.8622314 0.6530789 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.0030777283 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.551033531585E-01 A.U. after 14 cycles Convg = 0.3442D-08 -V/T = 0.9988 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.48D-01 Max=3.78D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.83D-02 Max=2.52D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.70D-03 Max=6.86D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.65D-03 Max=2.86D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.05D-04 Max=5.42D-03 LinEq1: Iter= 5 NonCon= 72 RMS=6.59D-05 Max=5.72D-04 LinEq1: Iter= 6 NonCon= 72 RMS=9.21D-06 Max=6.53D-05 LinEq1: Iter= 7 NonCon= 72 RMS=1.20D-06 Max=9.61D-06 LinEq1: Iter= 8 NonCon= 49 RMS=2.04D-07 Max=2.17D-06 LinEq1: Iter= 9 NonCon= 8 RMS=4.12D-08 Max=4.13D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.05D-09 Max=1.04D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=7.08D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000773252 0.000096190 0.000087513 2 6 -0.000773934 -0.000095927 0.000087867 3 6 0.015503246 0.004701850 -0.016352607 4 6 0.001432592 0.004613903 0.003675727 5 6 0.001431890 -0.004613686 0.003675731 6 6 0.015501132 -0.004702064 -0.016351705 7 1 -0.000416892 -0.000084354 -0.000052357 8 1 -0.000417189 0.000084362 -0.000052337 9 1 0.000162260 0.000181749 -0.000039280 10 1 -0.001304397 -0.000267094 0.000510077 11 1 -0.001304403 0.000267239 0.000510131 12 1 0.000162232 -0.000181451 -0.000039265 13 1 0.000250633 -0.000133827 0.000406178 14 1 0.000250631 0.000133849 0.000405910 15 6 -0.001108033 0.000093219 -0.000127686 16 6 -0.015158815 0.008516882 0.014282330 17 6 -0.015159867 -0.008516794 0.014282492 18 6 -0.001107672 -0.000093472 -0.000127351 19 1 0.001646296 -0.000964661 -0.000958983 20 1 0.001646371 0.000964669 -0.000958957 21 8 0.000389103 0.000516167 -0.000292570 22 8 0.000388553 -0.000516715 -0.000292398 23 8 -0.001240485 -0.000000033 -0.002278461 ------------------------------------------------------------------- Cartesian Forces: Max 0.016352607 RMS 0.005610079 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 = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 0.51765 # 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 -2.485535 0.761759 -0.527026 2 6 0 -2.485587 -0.761609 -0.527076 3 6 0 -1.347693 -1.345673 0.245286 4 6 0 -0.924620 -0.685491 1.433908 5 6 0 -0.924540 0.685448 1.433915 6 6 0 -1.347532 1.345692 0.245287 7 1 0 -2.446722 1.142259 -1.582920 8 1 0 -2.446714 -1.142043 -1.582993 9 1 0 -1.229102 -2.440761 0.177935 10 1 0 -0.467105 -1.263070 2.250726 11 1 0 -0.466963 1.262968 2.250739 12 1 0 -1.228882 2.440780 0.177995 13 1 0 -3.451406 -1.133395 -0.087420 14 1 0 -3.451288 1.133583 -0.087260 15 6 0 1.381899 1.139618 -0.255252 16 6 0 0.158666 0.724452 -1.001552 17 6 0 0.158651 -0.724420 -1.001588 18 6 0 1.381843 -1.139661 -0.255284 19 1 0 -0.179242 1.327966 -1.851901 20 1 0 -0.179317 -1.327906 -1.851927 21 8 0 1.868161 -2.218805 0.045965 22 8 0 1.868274 2.218736 0.045999 23 8 0 2.070521 -0.000042 0.202925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523369 0.000000 3 C 2.516430 1.494147 0.000000 4 C 2.894175 2.507564 1.423958 0.000000 5 C 2.507552 2.894189 2.391099 1.370940 0.000000 6 C 1.494153 2.516433 2.691365 2.391104 1.423967 7 H 1.123031 2.177391 3.277195 3.841708 3.409840 8 H 2.177393 1.123032 2.142875 3.409825 3.841676 9 H 3.511656 2.212543 1.103548 2.179714 3.382814 10 H 3.986213 3.470147 2.191814 1.100049 2.161747 11 H 3.470132 3.986228 3.406250 2.161748 1.100048 12 H 2.212541 3.511656 3.788914 3.382819 2.179713 13 H 2.172043 1.124423 2.140412 2.983238 3.465214 14 H 1.124423 2.172043 3.268395 3.465117 2.983162 15 C 3.895341 4.318102 3.725304 3.391801 2.894688 16 C 2.686701 3.070111 2.847656 3.015446 2.665775 17 C 3.070123 2.686734 2.051761 2.665827 3.015412 18 C 4.318084 3.895358 2.782693 2.894721 3.391728 19 H 2.719351 3.382412 3.593301 3.925065 3.429998 20 H 3.382411 2.719339 2.400775 3.429998 3.925011 21 O 5.307235 4.626761 3.338234 3.475206 4.261487 22 O 4.626747 5.307258 4.804912 4.261582 3.475211 23 O 4.676623 4.676645 3.673786 3.309989 3.309928 6 7 8 9 10 6 C 0.000000 7 H 2.142882 0.000000 8 H 3.277138 2.284302 0.000000 9 H 3.788904 4.173876 2.504020 0.000000 10 H 3.406255 4.939770 4.316353 2.502810 0.000000 11 H 2.191821 4.316359 4.939736 4.312190 2.526038 12 H 1.103551 2.504019 4.173825 4.881542 4.312195 13 H 3.268464 2.902501 1.801727 2.591960 3.793388 14 H 2.140414 1.801729 2.902561 4.217153 4.485027 15 C 2.782589 4.052290 4.650501 4.452426 3.933402 16 C 2.051628 2.701962 3.257282 3.651803 3.862531 17 C 2.847569 3.257362 2.701919 2.502591 3.355482 18 C 3.725189 4.650557 4.052242 2.949165 3.116716 19 H 2.400710 2.290917 3.363731 4.407464 4.860851 20 H 3.593210 3.363808 2.290843 2.541817 4.113245 21 O 4.804794 5.706858 4.736145 3.108008 3.350800 22 O 3.338163 4.736177 5.706801 5.596612 4.736854 23 O 3.673673 4.989947 4.989898 4.104296 3.496895 11 12 13 14 15 11 H 0.000000 12 H 2.502804 0.000000 13 H 4.485136 4.217201 0.000000 14 H 3.793307 2.591952 2.266978 0.000000 15 C 3.116649 2.949052 5.343744 4.836110 0.000000 16 C 3.355414 2.502479 4.161713 3.746344 1.491853 17 C 3.862478 3.651734 3.746395 4.161710 2.351168 18 C 3.933301 4.452322 4.836167 5.343690 2.279278 19 H 4.113230 2.541766 4.458559 3.722637 2.240965 20 H 4.860786 4.407399 3.722618 4.458562 3.327979 21 O 4.736726 5.596503 5.430810 6.289101 3.406786 22 O 3.350776 3.107910 6.289164 5.430752 1.221396 23 O 3.496793 4.104180 5.644508 5.644438 1.408172 16 17 18 19 20 16 C 0.000000 17 C 1.448873 0.000000 18 C 2.351169 1.491842 0.000000 19 H 1.096131 2.247107 3.327965 0.000000 20 H 2.247119 1.096127 2.240966 2.655872 0.000000 21 O 3.561240 2.500596 1.221396 4.513684 2.930506 22 O 2.500601 3.561239 3.406789 2.930498 4.513693 23 O 2.372940 2.372935 1.408177 3.323754 3.323764 21 22 23 21 O 0.000000 22 O 4.437541 0.000000 23 O 2.233495 2.233496 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): 1.2636743 0.8642902 0.6541092 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.2001524761 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.594791948554E-01 A.U. after 13 cycles Convg = 0.7485D-08 -V/T = 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.41D-01 Max=3.53D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.63D-02 Max=2.45D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.61D-03 Max=5.18D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.40D-03 Max=1.80D-02 LinEq1: Iter= 4 NonCon= 72 RMS=3.11D-04 Max=4.12D-03 LinEq1: Iter= 5 NonCon= 72 RMS=5.69D-05 Max=6.29D-04 LinEq1: Iter= 6 NonCon= 72 RMS=8.35D-06 Max=8.53D-05 LinEq1: Iter= 7 NonCon= 72 RMS=1.16D-06 Max=1.13D-05 LinEq1: Iter= 8 NonCon= 43 RMS=1.89D-07 Max=1.60D-06 LinEq1: Iter= 9 NonCon= 6 RMS=4.27D-08 Max=4.58D-07 LinEq1: Iter= 10 NonCon= 0 RMS=7.89D-09 Max=7.57D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 99.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000864026 0.000105036 0.000079878 2 6 -0.000864790 -0.000104663 0.000080175 3 6 0.022459414 0.006993400 -0.022931702 4 6 0.001860397 0.005476131 0.004524615 5 6 0.001859692 -0.005475792 0.004524470 6 6 0.022458795 -0.006994311 -0.022932437 7 1 -0.000636627 -0.000123268 -0.000079385 8 1 -0.000636893 0.000123305 -0.000079388 9 1 0.000246974 0.000267984 -0.000095185 10 1 -0.001912496 -0.000422009 0.000743311 11 1 -0.001912498 0.000422247 0.000743329 12 1 0.000246646 -0.000267970 -0.000094959 13 1 0.000410829 -0.000215137 0.000638776 14 1 0.000410910 0.000215166 0.000638531 15 6 -0.001772050 0.000107827 0.000136571 16 6 -0.021660021 0.011256855 0.020507807 17 6 -0.021659645 -0.011256143 0.020506666 18 6 -0.001771781 -0.000107999 0.000136814 19 1 0.002139008 -0.001316644 -0.001266073 20 1 0.002139079 0.001316561 -0.001266264 21 8 0.000606795 0.000793379 -0.000504577 22 8 0.000606281 -0.000793885 -0.000504421 23 8 -0.001753993 -0.000000071 -0.003506549 ------------------------------------------------------------------- Cartesian Forces: Max 0.022932437 RMS 0.007941620 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 = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 0.77644 # 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 -2.485943 0.761807 -0.526990 2 6 0 -2.485997 -0.761657 -0.527041 3 6 0 -1.334556 -1.341540 0.231999 4 6 0 -0.923585 -0.682424 1.436363 5 6 0 -0.923506 0.682381 1.436370 6 6 0 -1.334394 1.341558 0.231999 7 1 0 -2.451264 1.141437 -1.583488 8 1 0 -2.451257 -1.141221 -1.583561 9 1 0 -1.227240 -2.439081 0.177047 10 1 0 -0.480396 -1.266264 2.256119 11 1 0 -0.480254 1.266164 2.256132 12 1 0 -1.227023 2.439100 0.177109 13 1 0 -3.448376 -1.134969 -0.082734 14 1 0 -3.448258 1.135156 -0.082575 15 6 0 1.380789 1.139660 -0.255068 16 6 0 0.146093 0.730734 -0.989481 17 6 0 0.146079 -0.730701 -0.989518 18 6 0 1.380733 -1.139702 -0.255099 19 1 0 -0.165591 1.319768 -1.861339 20 1 0 -0.165665 -1.319708 -1.861367 21 8 0 1.868437 -2.218448 0.045721 22 8 0 1.868550 2.218379 0.045755 23 8 0 2.069760 -0.000042 0.201328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523465 0.000000 3 C 2.515120 1.496068 0.000000 4 C 2.895086 2.510450 1.433117 0.000000 5 C 2.510438 2.895100 2.390759 1.364805 0.000000 6 C 1.496075 2.515123 2.683098 2.390765 1.433126 7 H 1.123169 2.176937 3.272339 3.844446 3.415306 8 H 2.176939 1.123170 2.140889 3.415292 3.844416 9 H 3.510796 2.212230 1.104144 2.182642 3.379597 10 H 3.985096 3.467426 2.198253 1.099675 2.159989 11 H 3.467410 3.985111 3.409848 2.159990 1.099675 12 H 2.212227 3.510796 3.782567 3.379601 2.182641 13 H 2.172878 1.123808 2.147083 2.981111 3.461994 14 H 1.123808 2.172878 3.271195 3.461898 2.981035 15 C 3.894655 4.317524 3.710348 3.389848 2.894796 16 C 2.672542 3.060879 2.824651 3.004321 2.651628 17 C 3.060891 2.672576 2.014325 2.651680 3.004287 18 C 4.317505 3.894672 2.766007 2.894828 3.389775 19 H 2.734199 3.390717 3.582052 3.931687 3.443193 20 H 3.390717 2.734188 2.397699 3.443196 3.931635 21 O 5.307593 4.627244 3.326083 3.476873 4.259538 22 O 4.627230 5.307616 4.792452 4.259632 3.476878 23 O 4.676034 4.676056 3.659224 3.309240 3.309179 6 7 8 9 10 6 C 0.000000 7 H 2.140897 0.000000 8 H 3.272283 2.282659 0.000000 9 H 3.782557 4.173468 2.506472 0.000000 10 H 3.409854 4.942056 4.317762 2.501163 0.000000 11 H 2.198261 4.317767 4.942024 4.313864 2.532427 12 H 1.104147 2.506471 4.173417 4.878182 4.313868 13 H 3.271263 2.903192 1.801879 2.588753 3.781055 14 H 2.147086 1.801881 2.903251 4.216100 4.477110 15 C 2.765903 4.055778 4.653160 4.449262 3.944431 16 C 2.014190 2.695883 3.256283 3.646171 3.861917 17 C 2.824564 3.256361 2.695843 2.483031 3.348649 18 C 3.710234 4.653215 4.055732 2.945617 3.128263 19 H 2.397632 2.309394 3.370148 4.405799 4.872383 20 H 3.581961 3.370225 2.309321 2.556379 4.129843 21 O 4.792335 5.709900 4.740752 3.106307 3.362964 22 O 3.326012 4.740783 5.709844 5.594023 4.748262 23 O 3.659111 4.992814 4.992767 4.101184 3.511235 11 12 13 14 15 11 H 0.000000 12 H 2.501155 0.000000 13 H 4.477218 4.216147 0.000000 14 H 3.780973 2.588743 2.270125 0.000000 15 C 3.128196 2.945507 5.340831 4.832129 0.000000 16 C 3.348581 2.482921 4.150090 3.728994 1.493672 17 C 3.861865 3.646103 3.729048 4.150087 2.358427 18 C 3.944330 4.449160 4.832187 5.340777 2.279362 19 H 4.129825 2.556329 4.468316 3.738180 2.236926 20 H 4.872319 4.405736 3.738162 4.468319 3.319670 21 O 4.748135 5.593916 5.427608 6.287318 3.406635 22 O 3.362939 3.106211 6.287381 5.427549 1.221491 23 O 3.511134 4.101070 5.640796 5.640726 1.407798 16 17 18 19 20 16 C 0.000000 17 C 1.461435 0.000000 18 C 2.358428 1.493661 0.000000 19 H 1.097381 2.249807 3.319656 0.000000 20 H 2.249821 1.097376 2.236928 2.639476 0.000000 21 O 3.568723 2.500325 1.221491 4.504788 2.929554 22 O 2.500331 3.568721 3.406639 2.929546 4.504798 23 O 2.377509 2.377504 1.407803 3.315613 3.315623 21 22 23 21 O 0.000000 22 O 4.436827 0.000000 23 O 2.232952 2.232953 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): 1.2658058 0.8664676 0.6551830 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.4234760340 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.651630478047E-01 A.U. after 13 cycles Convg = 0.7040D-08 -V/T = 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.35D-01 Max=3.30D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.47D-02 Max=2.30D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.35D-03 Max=4.69D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.24D-03 Max=9.71D-03 LinEq1: Iter= 4 NonCon= 72 RMS=2.39D-04 Max=2.26D-03 LinEq1: Iter= 5 NonCon= 72 RMS=4.38D-05 Max=4.98D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.66D-06 Max=6.70D-05 LinEq1: Iter= 7 NonCon= 70 RMS=9.06D-07 Max=7.17D-06 LinEq1: Iter= 8 NonCon= 34 RMS=1.02D-07 Max=6.67D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.33D-08 Max=1.03D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.91D-09 Max=1.56D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 97.56 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000645000 0.000093489 0.000021748 2 6 -0.000646007 -0.000093114 0.000022055 3 6 0.028126595 0.009007763 -0.027740713 4 6 0.002039489 0.005395434 0.004589491 5 6 0.002038919 -0.005395000 0.004589091 6 6 0.028126963 -0.009009452 -0.027742603 7 1 -0.000846722 -0.000146192 -0.000096146 8 1 -0.000846959 0.000146254 -0.000096169 9 1 0.000359754 0.000374718 -0.000193610 10 1 -0.002425450 -0.000550076 0.000892994 11 1 -0.002425438 0.000550400 0.000892979 12 1 0.000359317 -0.000374743 -0.000193321 13 1 0.000600244 -0.000292750 0.000880299 14 1 0.000600413 0.000292786 0.000880096 15 6 -0.002532421 0.000125194 0.000669813 16 6 -0.026753335 0.012737566 0.025418848 17 6 -0.026752045 -0.012736389 0.025416578 18 6 -0.002532098 -0.000125290 0.000669934 19 1 0.002357723 -0.001611342 -0.001290278 20 1 0.002357868 0.001611287 -0.001290568 21 8 0.000796660 0.001094392 -0.000784387 22 8 0.000796190 -0.001094865 -0.000784259 23 8 -0.002154661 -0.000000070 -0.004731871 ------------------------------------------------------------------- Cartesian Forces: Max 0.028126963 RMS 0.009724528 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 = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 1.03523 # 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 -2.486136 0.761840 -0.526996 2 6 0 -2.486190 -0.761690 -0.527047 3 6 0 -1.321082 -1.337170 0.218878 4 6 0 -0.922673 -0.680023 1.438332 5 6 0 -0.922594 0.679981 1.438339 6 6 0 -1.320920 1.337187 0.218878 7 1 0 -2.456221 1.140656 -1.584036 8 1 0 -2.456216 -1.140440 -1.584110 9 1 0 -1.224980 -2.437003 0.175682 10 1 0 -0.494206 -1.269578 2.261281 11 1 0 -0.494064 1.269480 2.261294 12 1 0 -1.224765 2.437021 0.175746 13 1 0 -3.444731 -1.136703 -0.077448 14 1 0 -3.444612 1.136890 -0.077290 15 6 0 1.379487 1.139710 -0.254626 16 6 0 0.133375 0.736515 -0.977263 17 6 0 0.133361 -0.736481 -0.977302 18 6 0 1.379431 -1.139753 -0.254658 19 1 0 -0.153325 1.311253 -1.868768 20 1 0 -0.153399 -1.311193 -1.868798 21 8 0 1.868728 -2.218038 0.045409 22 8 0 1.868842 2.217968 0.045443 23 8 0 2.068991 -0.000042 0.199562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523531 0.000000 3 C 2.513866 1.498352 0.000000 4 C 2.895843 2.512761 1.441402 0.000000 5 C 2.512749 2.895857 2.390559 1.360005 0.000000 6 C 1.498360 2.513870 2.674356 2.390566 1.441412 7 H 1.123267 2.176476 3.267823 3.847253 3.420378 8 H 2.176478 1.123268 2.139626 3.420365 3.847223 9 H 3.509540 2.211595 1.104868 2.184640 3.376585 10 H 3.983584 3.464206 2.204473 1.099274 2.159058 11 H 3.464190 3.983599 3.413216 2.159059 1.099273 12 H 2.211591 3.509539 3.775666 3.376589 2.184637 13 H 2.173814 1.123199 2.153575 2.977738 3.458197 14 H 1.123198 2.173813 3.273846 3.458101 2.977662 15 C 3.893586 4.316595 3.694890 3.387843 2.894315 16 C 2.658049 3.051137 2.801137 2.992812 2.636931 17 C 3.051149 2.658085 1.976633 2.636984 2.992779 18 C 4.316576 3.893604 2.748814 2.894348 3.387770 19 H 2.746673 3.396994 3.568762 3.936240 3.453583 20 H 3.396993 2.746664 2.392185 3.453588 3.936190 21 O 5.307746 4.627523 3.313746 3.478168 4.257964 22 O 4.627508 5.307769 4.779613 4.258058 3.478172 23 O 4.675205 4.675227 3.644294 3.308623 3.308562 6 7 8 9 10 6 C 0.000000 7 H 2.139634 0.000000 8 H 3.267766 2.281096 0.000000 9 H 3.775656 4.172794 2.508762 0.000000 10 H 3.413223 4.944209 4.318934 2.499327 0.000000 11 H 2.204481 4.318938 4.944177 4.315325 2.539058 12 H 1.104872 2.508761 4.172744 4.874024 4.315328 13 H 3.273914 2.904019 1.802000 2.584986 3.767348 14 H 2.153579 1.802003 2.904077 4.214674 4.468210 15 C 2.748709 4.059556 4.656096 4.445367 3.955399 16 C 1.976496 2.690263 3.255335 3.639454 3.860886 17 C 2.801049 3.255412 2.690225 2.462973 3.341624 18 C 3.694774 4.656151 4.059511 2.941259 3.139637 19 H 2.392115 2.326694 3.375668 4.402004 4.882027 20 H 3.568671 3.375744 2.326623 2.568196 4.144325 21 O 4.779495 5.713240 4.745703 3.104182 3.375371 22 O 3.313674 4.745732 5.713184 5.590836 4.759928 23 O 3.644180 4.995995 4.995948 4.097511 3.525959 11 12 13 14 15 11 H 0.000000 12 H 2.499318 0.000000 13 H 4.468318 4.214720 0.000000 14 H 3.767265 2.584973 2.273593 0.000000 15 C 3.139569 2.941151 5.337277 4.827358 0.000000 16 C 3.341555 2.462864 4.137808 3.711097 1.495849 17 C 3.860835 3.639388 3.711154 4.137805 2.365414 18 C 3.955300 4.445267 4.827417 5.337223 2.279462 19 H 4.144305 2.568146 4.476010 3.751315 2.232575 20 H 4.881965 4.401942 3.751300 4.476013 3.310923 21 O 4.759802 5.590731 5.423766 6.285076 3.406442 22 O 3.375345 3.104089 6.285140 5.423706 1.221536 23 O 3.525859 4.097399 5.636477 5.636407 1.407386 16 17 18 19 20 16 C 0.000000 17 C 1.472996 0.000000 18 C 2.365416 1.495838 0.000000 19 H 1.098773 2.251691 3.310909 0.000000 20 H 2.251706 1.098767 2.232578 2.622446 0.000000 21 O 3.575848 2.500489 1.221536 4.495405 2.928404 22 O 2.500495 3.575845 3.406446 2.928395 4.495415 23 O 2.382025 2.382019 1.407391 3.306988 3.307000 21 22 23 21 O 0.000000 22 O 4.436006 0.000000 23 O 2.232348 2.232349 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): 1.2681518 0.8687819 0.6563096 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.6766974074 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.718306354880E-01 A.U. after 13 cycles Convg = 0.3966D-08 -V/T = 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.30D-01 Max=3.11D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.35D-02 Max=2.10D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.00D-03 Max=4.46D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.13D-03 Max=9.56D-03 LinEq1: Iter= 4 NonCon= 72 RMS=2.10D-04 Max=1.76D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.74D-05 Max=3.75D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.90D-06 Max=5.34D-05 LinEq1: Iter= 7 NonCon= 70 RMS=9.73D-07 Max=7.40D-06 LinEq1: Iter= 8 NonCon= 29 RMS=1.54D-07 Max=1.93D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.58D-08 Max=2.17D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.56D-09 Max=4.97D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 95.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000178619 0.000069376 -0.000069389 2 6 -0.000179887 -0.000069047 -0.000069045 3 6 0.032673860 0.010758786 -0.031147526 4 6 0.002032727 0.004816887 0.004096814 5 6 0.002032371 -0.004816348 0.004096173 6 6 0.032674875 -0.010761117 -0.031150227 7 1 -0.001041245 -0.000152223 -0.000102412 8 1 -0.001041460 0.000152309 -0.000102454 9 1 0.000497871 0.000490236 -0.000323714 10 1 -0.002842227 -0.000649963 0.000965986 11 1 -0.002842195 0.000650362 0.000965935 12 1 0.000497396 -0.000490301 -0.000323417 13 1 0.000807229 -0.000361566 0.001121510 14 1 0.000807483 0.000361602 0.001121347 15 6 -0.003380776 0.000136182 0.001373943 16 6 -0.030640188 0.013288389 0.029279564 17 6 -0.030638288 -0.013286860 0.029276464 18 6 -0.003380380 -0.000136198 0.001373930 19 1 0.002354641 -0.001834363 -0.001119581 20 1 0.002354863 0.001834356 -0.001119955 21 8 0.000951449 0.001398562 -0.001111906 22 8 0.000951020 -0.001399005 -0.001111815 23 8 -0.002470519 -0.000000055 -0.005920225 ------------------------------------------------------------------- Cartesian Forces: Max 0.032674875 RMS 0.011075080 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 = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 1.29402 # 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 -2.486087 0.761860 -0.527042 2 6 0 -2.486141 -0.761709 -0.527093 3 6 0 -1.307327 -1.332585 0.205937 4 6 0 -0.921883 -0.678167 1.439827 5 6 0 -0.921805 0.678125 1.439833 6 6 0 -1.307165 1.332601 0.205935 7 1 0 -2.461564 1.139959 -1.584541 8 1 0 -2.461560 -1.139743 -1.584615 9 1 0 -1.222254 -2.434552 0.173799 10 1 0 -0.508414 -1.272967 2.266109 11 1 0 -0.508272 1.272871 2.266122 12 1 0 -1.222042 2.434570 0.173864 13 1 0 -3.440452 -1.138565 -0.071563 14 1 0 -3.440331 1.138753 -0.071406 15 6 0 1.377967 1.139761 -0.253927 16 6 0 0.120572 0.741809 -0.964909 17 6 0 0.120559 -0.741775 -0.964948 18 6 0 1.377911 -1.139804 -0.253958 19 1 0 -0.142634 1.302590 -1.874204 20 1 0 -0.142707 -1.302530 -1.874236 21 8 0 1.869031 -2.217577 0.045025 22 8 0 1.869144 2.217507 0.045059 23 8 0 2.068214 -0.000042 0.197626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523569 0.000000 3 C 2.512654 1.500944 0.000000 4 C 2.896374 2.514489 1.448901 0.000000 5 C 2.514476 2.896389 2.390415 1.356293 0.000000 6 C 1.500953 2.512658 2.665186 2.390423 1.448912 7 H 1.123328 2.176039 3.263671 3.850066 3.425053 8 H 2.176041 1.123329 2.139046 3.425041 3.850036 9 H 3.507919 2.210670 1.105713 2.185849 3.373703 10 H 3.981634 3.460458 2.210459 1.098857 2.158793 11 H 3.460441 3.981650 3.416322 2.158794 1.098856 12 H 2.210665 3.507918 3.768257 3.373706 2.185845 13 H 2.174831 1.122602 2.159831 2.973122 3.453732 14 H 1.122602 2.174830 3.276299 3.453636 2.973045 15 C 3.892084 4.315269 3.678964 3.385702 2.893248 16 C 2.643256 3.040922 2.777208 2.980906 2.621714 17 C 3.040934 2.643294 1.938785 2.621769 2.980874 18 C 4.315250 3.892102 2.731149 2.893280 3.385630 19 H 2.756629 3.401186 3.553539 3.938709 3.461200 20 H 3.401186 2.756622 2.384190 3.461207 3.938660 21 O 5.307669 4.627569 3.301266 3.479146 4.256683 22 O 4.627553 5.307693 4.766446 4.256776 3.479150 23 O 4.674109 4.674132 3.629053 3.308112 3.308051 6 7 8 9 10 6 C 0.000000 7 H 2.139055 0.000000 8 H 3.263615 2.279702 0.000000 9 H 3.768247 4.171904 2.510863 0.000000 10 H 3.416329 4.946162 4.319793 2.497320 0.000000 11 H 2.210468 4.319795 4.946131 4.316546 2.545839 12 H 1.105717 2.510861 4.171854 4.869122 4.316548 13 H 3.276367 2.904995 1.802098 2.580734 3.752283 14 H 2.159836 1.802100 2.905053 4.212897 4.458308 15 C 2.731043 4.063562 4.659274 4.440700 3.966141 16 C 1.938645 2.685125 3.254486 3.631681 3.859329 17 C 2.777121 3.254563 2.685089 2.442414 3.334292 18 C 3.678848 4.659328 4.063519 2.936019 3.150666 19 H 2.384116 2.342603 3.380276 4.396149 4.889732 20 H 3.553448 3.380352 2.342533 2.577080 4.156570 21 O 4.766327 5.716869 4.750944 3.101565 3.387882 22 O 3.301193 4.750973 5.716814 5.587036 4.771714 23 O 3.628938 4.999461 4.999416 4.093237 3.540900 11 12 13 14 15 11 H 0.000000 12 H 2.497309 0.000000 13 H 4.458417 4.212941 0.000000 14 H 3.752199 2.580719 2.277318 0.000000 15 C 3.150597 2.935912 5.333028 4.821754 0.000000 16 C 3.334221 2.442305 4.124896 3.692688 1.498300 17 C 3.859280 3.631617 3.692747 4.124893 2.372089 18 C 3.966042 4.440601 4.821814 5.332973 2.279565 19 H 4.156546 2.577030 4.481557 3.761878 2.228012 20 H 4.889672 4.396089 3.761866 4.481560 3.301914 21 O 4.771590 5.586932 5.419268 6.282343 3.406206 22 O 3.387855 3.101473 6.282407 5.419207 1.221550 23 O 3.540800 4.093126 5.631528 5.631457 1.406944 16 17 18 19 20 16 C 0.000000 17 C 1.483584 0.000000 18 C 2.372092 1.498288 0.000000 19 H 1.100259 2.252875 3.301900 0.000000 20 H 2.252891 1.100254 2.228017 2.605120 0.000000 21 O 3.582602 2.501038 1.221550 4.485734 2.927108 22 O 2.501045 3.582599 3.406209 2.927097 4.485744 23 O 2.386449 2.386443 1.406949 3.298057 3.298069 21 22 23 21 O 0.000000 22 O 4.435085 0.000000 23 O 2.231687 2.231688 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): 1.2707199 0.8712382 0.6574924 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.9608144159 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.792453377954E-01 A.U. after 13 cycles Convg = 0.3090D-08 -V/T = 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.27D-01 Max=2.95D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.27D-02 Max=1.97D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.63D-03 Max=4.28D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.05D-03 Max=9.39D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.98D-04 Max=1.75D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.63D-05 Max=3.78D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.13D-06 Max=6.70D-05 LinEq1: Iter= 7 NonCon= 64 RMS=1.17D-06 Max=9.43D-06 LinEq1: Iter= 8 NonCon= 27 RMS=1.81D-07 Max=2.05D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.55D-08 Max=1.47D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.87D-09 Max=1.76D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 94.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000455907 0.000039758 -0.000171882 2 6 0.000454398 -0.000039508 -0.000171492 3 6 0.036326591 0.012258453 -0.033578555 4 6 0.001913230 0.004088358 0.003294060 5 6 0.001913089 -0.004087709 0.003293228 6 6 0.036327849 -0.012261226 -0.033581673 7 1 -0.001215611 -0.000143358 -0.000098780 8 1 -0.001215813 0.000143464 -0.000098841 9 1 0.000649799 0.000603184 -0.000468908 10 1 -0.003176124 -0.000725528 0.000978211 11 1 -0.003176066 0.000725989 0.000978122 12 1 0.000649320 -0.000603285 -0.000468630 13 1 0.001020562 -0.000418889 0.001353587 14 1 0.001020894 0.000418922 0.001353455 15 6 -0.004281022 0.000135947 0.002162076 16 6 -0.033595892 0.013298410 0.032366944 17 6 -0.033593740 -0.013296696 0.032363359 18 6 -0.004280573 -0.000135888 0.002161953 19 1 0.002201182 -0.001990076 -0.000841587 20 1 0.002201468 0.001990123 -0.000842019 21 8 0.001066601 0.001691317 -0.001467147 22 8 0.001066206 -0.001691726 -0.001467086 23 8 -0.002732256 -0.000000037 -0.007048395 ------------------------------------------------------------------- Cartesian Forces: Max 0.036327849 RMS 0.012118238 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 = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 1.55282 # 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 -2.485786 0.761866 -0.527123 2 6 0 -2.485841 -0.761716 -0.527173 3 6 0 -1.293354 -1.327820 0.193175 4 6 0 -0.921210 -0.676734 1.440879 5 6 0 -0.921131 0.676692 1.440885 6 6 0 -1.293191 1.327835 0.193172 7 1 0 -2.467241 1.139379 -1.584979 8 1 0 -2.467238 -1.139161 -1.585053 9 1 0 -1.219050 -2.431776 0.171410 10 1 0 -0.522912 -1.276395 2.270529 11 1 0 -0.522769 1.276302 2.270541 12 1 0 -1.218840 2.431794 0.171476 13 1 0 -3.435549 -1.140520 -0.065113 14 1 0 -3.435426 1.140708 -0.064956 15 6 0 1.376222 1.139809 -0.252980 16 6 0 0.107738 0.746666 -0.952431 17 6 0 0.107726 -0.746631 -0.952472 18 6 0 1.376166 -1.139852 -0.253012 19 1 0 -0.133569 1.293916 -1.877786 20 1 0 -0.133640 -1.293856 -1.877819 21 8 0 1.869337 -2.217071 0.044568 22 8 0 1.869450 2.217001 0.044602 23 8 0 2.067426 -0.000042 0.195527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523582 0.000000 3 C 2.511476 1.503795 0.000000 4 C 2.896637 2.515656 1.455737 0.000000 5 C 2.515642 2.896651 2.390272 1.353427 0.000000 6 C 1.503804 2.511480 2.655656 2.390281 1.455749 7 H 1.123352 2.175651 3.259895 3.852830 3.429343 8 H 2.175653 1.123353 2.139087 3.429331 3.852801 9 H 3.505984 2.209498 1.106668 2.186420 3.370890 10 H 3.979226 3.456172 2.216219 1.098432 2.159037 11 H 3.456154 3.979242 3.419167 2.159037 1.098432 12 H 2.209492 3.505982 3.760416 3.370893 2.186416 13 H 2.175909 1.122024 2.165823 2.967324 3.448563 14 H 1.122024 2.175908 3.278527 3.448467 2.967246 15 C 3.890128 4.313526 3.662634 3.383368 2.891624 16 C 2.628210 3.030299 2.752992 2.968625 2.606037 17 C 3.030312 2.628249 1.900872 2.606094 2.968595 18 C 4.313507 3.890147 2.713071 2.891657 3.383296 19 H 2.764107 3.403374 3.536592 3.939210 3.466236 20 H 3.403375 2.764103 2.373838 3.466247 3.939163 21 O 5.307353 4.627366 3.288688 3.479867 4.255617 22 O 4.627350 5.307376 4.753016 4.255711 3.479871 23 O 4.672736 4.672759 3.613564 3.307681 3.307621 6 7 8 9 10 6 C 0.000000 7 H 2.139096 0.000000 8 H 3.259838 2.278540 0.000000 9 H 3.760406 4.170855 2.512766 0.000000 10 H 3.419175 4.947861 4.320273 2.495158 0.000000 11 H 2.216228 4.320273 4.947831 4.317522 2.552697 12 H 1.106672 2.512764 4.170805 4.863570 4.317524 13 H 3.278595 2.906123 1.802179 2.576073 3.735926 14 H 2.165830 1.802181 2.906181 4.210800 4.447429 15 C 2.712964 4.067730 4.662650 4.435286 3.976538 16 C 1.900729 2.680459 3.253776 3.622966 3.857197 17 C 2.752904 3.253852 2.680425 2.421396 3.326573 18 C 3.662517 4.662704 4.067689 2.929906 3.161233 19 H 2.373761 2.357041 3.384016 4.388422 4.895570 20 H 3.536500 3.384092 2.356973 2.583083 4.166609 21 O 4.752897 5.720760 4.756411 3.098439 3.400386 22 O 3.288615 4.756438 5.720705 5.582655 4.783509 23 O 3.613449 5.003168 5.003123 4.088378 3.555919 11 12 13 14 15 11 H 0.000000 12 H 2.495146 0.000000 13 H 4.447538 4.210844 0.000000 14 H 3.735841 2.576055 2.281228 0.000000 15 C 3.161164 2.929801 5.328070 4.815321 0.000000 16 C 3.326500 2.421288 4.111410 3.673813 1.500947 17 C 3.857149 3.622902 3.673874 4.111406 2.378451 18 C 3.976439 4.435189 4.815382 5.328015 2.279661 19 H 4.166582 2.583032 4.485012 3.769892 2.223333 20 H 4.895511 4.388364 3.769883 4.485016 3.292797 21 O 4.783386 5.582552 5.414130 6.279107 3.405927 22 O 3.400358 3.098349 6.279172 5.414068 1.221545 23 O 3.555819 4.088269 5.625954 5.625881 1.406478 16 17 18 19 20 16 C 0.000000 17 C 1.493297 0.000000 18 C 2.378454 1.500935 0.000000 19 H 1.101813 2.253499 3.292782 0.000000 20 H 2.253516 1.101808 2.223338 2.587772 0.000000 21 O 3.589007 2.501910 1.221545 4.475947 2.925717 22 O 2.501917 3.589003 3.405930 2.925705 4.475957 23 O 2.390764 2.390757 1.406483 3.288970 3.288983 21 22 23 21 O 0.000000 22 O 4.434071 0.000000 23 O 2.230974 2.230975 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): 1.2734992 0.8738323 0.6587301 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2748856573 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.872389138116E-01 A.U. after 12 cycles Convg = 0.7380D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.24D-01 Max=2.82D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.21D-02 Max=2.13D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.26D-03 Max=3.90D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.95D-04 Max=8.48D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.89D-04 Max=1.72D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.66D-05 Max=3.65D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.48D-06 Max=7.53D-05 LinEq1: Iter= 7 NonCon= 60 RMS=1.24D-06 Max=8.98D-06 LinEq1: Iter= 8 NonCon= 23 RMS=1.78D-07 Max=1.77D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.38D-08 Max=1.40D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.63D-09 Max=1.45D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 92.49 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001191042 0.000008857 -0.000271463 2 6 0.001189343 -0.000008699 -0.000271023 3 6 0.039228642 0.013504903 -0.035304416 4 6 0.001730300 0.003385809 0.002353868 5 6 0.001730347 -0.003385049 0.002352908 6 6 0.039229555 -0.013507832 -0.035307417 7 1 -0.001367432 -0.000122780 -0.000086254 8 1 -0.001367634 0.000122904 -0.000086335 9 1 0.000804247 0.000706030 -0.000615301 10 1 -0.003441809 -0.000781693 0.000945303 11 1 -0.003441723 0.000782210 0.000945183 12 1 0.000803780 -0.000706155 -0.000615052 13 1 0.001232158 -0.000464143 0.001570394 14 1 0.001232552 0.000464167 0.001570279 15 6 -0.005192440 0.000125572 0.002973519 16 6 -0.035803030 0.013028000 0.034843083 17 6 -0.035801143 -0.013026346 0.034839500 18 6 -0.005191972 -0.000125452 0.002973323 19 1 0.001959223 -0.002090614 -0.000518784 20 1 0.001959554 0.002090711 -0.000519242 21 8 0.001140739 0.001964699 -0.001834385 22 8 0.001140374 -0.001965073 -0.001834350 23 8 -0.002964673 -0.000000025 -0.008103338 ------------------------------------------------------------------- Cartesian Forces: Max 0.039229555 RMS 0.012927629 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 = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 1.81162 # 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 -2.485232 0.761862 -0.527233 2 6 0 -2.485288 -0.761711 -0.527283 3 6 0 -1.279220 -1.322914 0.180588 4 6 0 -0.920643 -0.675621 1.441535 5 6 0 -0.920564 0.675579 1.441540 6 6 0 -1.279057 1.322928 0.180584 7 1 0 -2.473205 1.138933 -1.585330 8 1 0 -2.473203 -1.138715 -1.585405 9 1 0 -1.215383 -2.428730 0.168554 10 1 0 -0.537636 -1.279841 2.274502 11 1 0 -0.537493 1.279750 2.274514 12 1 0 -1.215175 2.428748 0.168621 13 1 0 -3.430041 -1.142539 -0.058134 14 1 0 -3.429917 1.142726 -0.057978 15 6 0 1.374253 1.139851 -0.251801 16 6 0 0.094921 0.751145 -0.939847 17 6 0 0.094909 -0.751110 -0.939890 18 6 0 1.374197 -1.139893 -0.251832 19 1 0 -0.126066 1.285314 -1.879718 20 1 0 -0.126135 -1.285254 -1.879754 21 8 0 1.869642 -2.216522 0.044039 22 8 0 1.869755 2.216451 0.044073 23 8 0 2.066620 -0.000042 0.193272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523573 0.000000 3 C 2.510332 1.506861 0.000000 4 C 2.896609 2.516301 1.462037 0.000000 5 C 2.516287 2.896624 2.390107 1.351200 0.000000 6 C 1.506871 2.510337 2.645842 2.390116 1.462049 7 H 1.123342 2.175330 3.256495 3.855511 3.433269 8 H 2.175331 1.123343 2.139686 3.433258 3.855483 9 H 3.503786 2.208121 1.107723 2.186492 3.368108 10 H 3.976356 3.451349 2.221774 1.098004 2.159659 11 H 3.451330 3.976372 3.421775 2.159660 1.098003 12 H 2.208114 3.503784 3.752228 3.368109 2.186486 13 H 2.177030 1.121467 2.171533 2.960422 3.442681 14 H 1.121466 2.177029 3.280518 3.442583 2.960343 15 C 3.887720 4.311367 3.645969 3.380809 2.889488 16 C 2.612960 3.019341 2.728619 2.956013 2.589967 17 C 3.019354 2.613001 1.862971 2.590025 2.955983 18 C 4.311347 3.887740 2.694644 2.889521 3.380737 19 H 2.769275 3.403722 3.518164 3.937936 3.468971 20 H 3.403723 2.769273 2.361362 3.468984 3.937890 21 O 5.306793 4.626910 3.276051 3.480382 4.254704 22 O 4.626893 5.306816 4.739387 4.254797 3.480386 23 O 4.671079 4.671103 3.597887 3.307311 3.307251 6 7 8 9 10 6 C 0.000000 7 H 2.139696 0.000000 8 H 3.256439 2.277649 0.000000 9 H 3.752218 4.169706 2.514482 0.000000 10 H 3.421784 4.949263 4.320326 2.492851 0.000000 11 H 2.221783 4.320325 4.949234 4.318267 2.559591 12 H 1.107728 2.514479 4.169656 4.857478 4.318267 13 H 3.280586 2.907400 1.802251 2.571067 3.718340 14 H 2.171540 1.802253 2.907457 4.208418 4.435605 15 C 2.694536 4.072007 4.666185 4.429185 3.986531 16 C 1.862825 2.676248 3.253241 3.613455 3.854488 17 C 2.728530 3.253317 2.676215 2.399984 3.318431 18 C 3.645851 4.666238 4.071966 2.922970 3.171286 19 H 2.361281 2.370054 3.386974 4.379059 4.899689 20 H 3.518072 3.387050 2.369988 2.586419 4.174590 21 O 4.739267 5.724879 4.762043 3.094821 3.412817 22 O 3.275978 4.762069 5.724826 5.577749 4.795248 23 O 3.597772 5.007065 5.007021 4.082975 3.570932 11 12 13 14 15 11 H 0.000000 12 H 2.492837 0.000000 13 H 4.435715 4.208460 0.000000 14 H 3.718254 2.571047 2.285265 0.000000 15 C 3.171216 2.922866 5.322410 4.808079 0.000000 16 C 3.318356 2.399876 4.097415 3.654519 1.503725 17 C 3.854440 3.613393 3.654584 4.097412 2.384516 18 C 3.986434 4.429089 4.808142 5.322353 2.279744 19 H 4.174559 2.586367 4.486523 3.775513 2.218610 20 H 4.899632 4.379001 3.775508 4.486527 3.283676 21 O 4.795125 5.577647 5.408375 6.275371 3.405608 22 O 3.412787 3.094733 6.275436 5.408310 1.221529 23 O 3.570831 4.082867 5.619767 5.619694 1.405993 16 17 18 19 20 16 C 0.000000 17 C 1.502255 0.000000 18 C 2.384520 1.503713 0.000000 19 H 1.103417 2.253692 3.283661 0.000000 20 H 2.253710 1.103411 2.218616 2.570567 0.000000 21 O 3.595095 2.503043 1.221529 4.466155 2.924272 22 O 2.503050 3.595091 3.405611 2.924259 4.466165 23 O 2.394960 2.394953 1.405997 3.279832 3.279845 21 22 23 21 O 0.000000 22 O 4.432973 0.000000 23 O 2.230214 2.230215 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): 1.2764694 0.8765552 0.6600192 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6169711385 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.956749275654E-01 A.U. after 12 cycles Convg = 0.6354D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.22D-01 Max=2.70D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.17D-02 Max=2.25D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.91D-03 Max=3.47D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.45D-04 Max=7.81D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.77D-04 Max=1.63D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.68D-05 Max=3.48D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.67D-06 Max=7.57D-05 LinEq1: Iter= 7 NonCon= 54 RMS=1.22D-06 Max=8.45D-06 LinEq1: Iter= 8 NonCon= 17 RMS=1.66D-07 Max=1.48D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.18D-08 Max=1.32D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=1.56D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 90.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001975122 -0.000021331 -0.000360070 2 6 0.001973310 0.000021390 -0.000359588 3 6 0.041408635 0.014472093 -0.036425886 4 6 0.001509701 0.002771151 0.001379795 5 6 0.001509887 -0.002770279 0.001378810 6 6 0.041408394 -0.014474779 -0.036428061 7 1 -0.001495608 -0.000093592 -0.000065910 8 1 -0.001495823 0.000093733 -0.000066010 9 1 0.000952300 0.000793459 -0.000753182 10 1 -0.003650707 -0.000822542 0.000879820 11 1 -0.003650588 0.000823102 0.000879675 12 1 0.000951843 -0.000793587 -0.000752959 13 1 0.001436104 -0.000497680 0.001767898 14 1 0.001436537 0.000497689 0.001767783 15 6 -0.006077836 0.000108621 0.003768696 16 6 -0.037315008 0.012602271 0.036743293 17 6 -0.037314101 -0.012601026 0.036740374 18 6 -0.006077417 -0.000108450 0.003768482 19 1 0.001674190 -0.002148027 -0.000191248 20 1 0.001674539 0.002148161 -0.000191697 21 8 0.001175293 0.002213819 -0.002201525 22 8 0.001174935 -0.002214165 -0.002201509 23 8 -0.003183701 -0.000000031 -0.009076981 ------------------------------------------------------------------- Cartesian Forces: Max 0.041408635 RMS 0.013522566 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 = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 2.07043 # 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 -2.484431 0.761848 -0.527366 2 6 0 -2.484487 -0.761697 -0.527416 3 6 0 -1.264971 -1.317905 0.168169 4 6 0 -0.920177 -0.674746 1.441838 5 6 0 -0.920098 0.674705 1.441843 6 6 0 -1.264809 1.317918 0.168164 7 1 0 -2.479427 1.138635 -1.585577 8 1 0 -2.479425 -1.138416 -1.585652 9 1 0 -1.211277 -2.425466 0.165274 10 1 0 -0.552581 -1.283302 2.278019 11 1 0 -0.552437 1.283213 2.278030 12 1 0 -1.211070 2.425484 0.165342 13 1 0 -3.423937 -1.144599 -0.050650 14 1 0 -3.423811 1.144787 -0.050495 15 6 0 1.372063 1.139885 -0.250401 16 6 0 0.082162 0.755304 -0.927172 17 6 0 0.082150 -0.755269 -0.927216 18 6 0 1.372008 -1.139927 -0.250432 19 1 0 -0.119989 1.276814 -1.880228 20 1 0 -0.120057 -1.276753 -1.880266 21 8 0 1.869940 -2.215932 0.043436 22 8 0 1.870053 2.215862 0.043470 23 8 0 2.065788 -0.000042 0.190861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523545 0.000000 3 C 2.509227 1.510107 0.000000 4 C 2.896283 2.516464 1.467914 0.000000 5 C 2.516449 2.896299 2.389912 1.349450 0.000000 6 C 1.510118 2.509233 2.635823 2.389922 1.467926 7 H 1.123300 2.175084 3.253477 3.858089 3.436860 8 H 2.175085 1.123301 2.140794 3.436850 3.858061 9 H 3.501377 2.206584 1.108866 2.186179 3.365334 10 H 3.973018 3.445983 2.227144 1.097573 2.160567 11 H 3.445964 3.973034 3.424184 2.160567 1.097572 12 H 2.206576 3.501375 3.743778 3.365335 2.186172 13 H 2.178180 1.120931 2.176936 2.952474 3.436076 14 H 1.120930 2.178180 3.282264 3.435978 2.952394 15 C 3.884864 4.308797 3.629033 3.378006 2.886882 16 C 2.597553 3.008120 2.704207 2.943117 2.573569 17 C 3.008132 2.597596 1.825147 2.573627 2.943087 18 C 4.308777 3.884885 2.675923 2.886916 3.377934 19 H 2.772366 3.402423 3.498497 3.935100 3.469707 20 H 3.402424 2.772366 2.347042 3.469723 3.935055 21 O 5.305990 4.626198 3.263385 3.480738 4.253896 22 O 4.626180 5.306014 4.725615 4.253990 3.480740 23 O 4.669134 4.669159 3.582071 3.306986 3.306925 6 7 8 9 10 6 C 0.000000 7 H 2.140805 0.000000 8 H 3.253420 2.277051 0.000000 9 H 3.743769 4.168513 2.516036 0.000000 10 H 3.424194 4.950342 4.319916 2.490404 0.000000 11 H 2.227153 4.319913 4.950314 4.318809 2.566514 12 H 1.108872 2.516033 4.168463 4.850950 4.318808 13 H 3.282333 2.908824 1.802324 2.565757 3.699545 14 H 2.176943 1.802326 2.908881 4.205779 4.422845 15 C 2.675815 4.076355 4.669852 4.422461 3.996123 16 C 1.825000 2.672484 3.252922 3.603294 3.851242 17 C 2.704119 3.252996 2.672453 2.378245 3.309869 18 C 3.628916 4.669904 4.076316 2.915267 3.180828 19 H 2.346958 2.381776 3.389255 4.368280 4.902280 20 H 3.498405 3.389331 2.381712 2.587380 4.180724 21 O 4.725495 5.729205 4.767803 3.090735 3.425167 22 O 3.263312 4.767828 5.729152 5.572375 4.806923 23 O 3.581956 5.011117 5.011073 4.077069 3.585922 11 12 13 14 15 11 H 0.000000 12 H 2.490388 0.000000 13 H 4.422956 4.205820 0.000000 14 H 3.699457 2.565734 2.289386 0.000000 15 C 3.180756 2.915165 5.316050 4.800042 0.000000 16 C 3.309793 2.378137 4.082971 3.634846 1.506575 17 C 3.851196 3.603233 3.634913 4.082966 2.390306 18 C 3.996026 4.422366 4.800107 5.315993 2.279812 19 H 4.180690 2.587326 4.486276 3.778968 2.213889 20 H 4.902224 4.368223 3.778966 4.486280 3.274603 21 O 4.806801 5.572273 5.402013 6.271129 3.405250 22 O 3.425135 3.090649 6.271195 5.401947 1.221508 23 O 3.585822 4.076963 5.612969 5.612895 1.405489 16 17 18 19 20 16 C 0.000000 17 C 1.510573 0.000000 18 C 2.390310 1.506563 0.000000 19 H 1.105058 2.253542 3.274588 0.000000 20 H 2.253561 1.105051 2.213896 2.553567 0.000000 21 O 3.600900 2.504375 1.221508 4.456408 2.922802 22 O 2.504383 3.600895 3.405253 2.922789 4.456418 23 O 2.399025 2.399017 1.405493 3.270686 3.270700 21 22 23 21 O 0.000000 22 O 4.431794 0.000000 23 O 2.229408 2.229409 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): 1.2796071 0.8793976 0.6613560 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9849483678 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.104416346862 A.U. after 12 cycles Convg = 0.7627D-08 -V/T = 0.9978 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.20D-01 Max=2.57D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.14D-02 Max=2.33D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.59D-03 Max=3.33D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.98D-04 Max=7.40D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.59D-04 Max=1.44D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.64D-05 Max=3.48D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.64D-06 Max=6.64D-05 LinEq1: Iter= 7 NonCon= 50 RMS=1.15D-06 Max=7.91D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.53D-07 Max=1.16D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.99D-08 Max=1.22D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.27D-09 Max=1.80D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 89.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002768297 -0.000049816 -0.000432492 2 6 0.002766490 0.000049786 -0.000431985 3 6 0.042785061 0.015104393 -0.036910289 4 6 0.001260610 0.002251432 0.000432002 5 6 0.001260870 -0.002250446 0.000431110 6 6 0.042782643 -0.015106320 -0.036910763 7 1 -0.001599166 -0.000058283 -0.000038466 8 1 -0.001599411 0.000058439 -0.000038587 9 1 0.001087093 0.000860488 -0.000875951 10 1 -0.003809753 -0.000850497 0.000791187 11 1 -0.003809601 0.000851087 0.000791036 12 1 0.001086636 -0.000860589 -0.000875741 13 1 0.001627138 -0.000519632 0.001942789 14 1 0.001627576 0.000519615 0.001942652 15 6 -0.006903063 0.000089253 0.004521161 16 6 -0.038066166 0.012048194 0.037995048 17 6 -0.038067118 -0.012047803 0.037993626 18 6 -0.006902783 -0.000089088 0.004521021 19 1 0.001376798 -0.002170759 0.000115694 20 1 0.001377142 0.002170907 0.000115301 21 8 0.001173409 0.002434258 -0.002558646 22 8 0.001173046 -0.002434573 -0.002558626 23 8 -0.003395749 -0.000000048 -0.009961082 ------------------------------------------------------------------- Cartesian Forces: Max 0.042785061 RMS 0.013878619 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 = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 2.32925 # 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 -2.483381 0.761825 -0.527518 2 6 0 -2.483438 -0.761674 -0.527568 3 6 0 -1.250649 -1.312831 0.155912 4 6 0 -0.919806 -0.674050 1.441829 5 6 0 -0.919727 0.674009 1.441834 6 6 0 -1.250488 1.312844 0.155908 7 1 0 -2.485903 1.138491 -1.585702 8 1 0 -2.485903 -1.138272 -1.585777 9 1 0 -1.206743 -2.422032 0.161603 10 1 0 -0.567814 -1.286791 2.281094 11 1 0 -0.567670 1.286704 2.281105 12 1 0 -1.206538 2.422049 0.161672 13 1 0 -3.417222 -1.146690 -0.042647 14 1 0 -3.417094 1.146878 -0.042492 15 6 0 1.369651 1.139913 -0.248784 16 6 0 0.069502 0.759189 -0.914418 17 6 0 0.069489 -0.759153 -0.914461 18 6 0 1.369595 -1.139955 -0.248816 19 1 0 -0.115167 1.268397 -1.879532 20 1 0 -0.115234 -1.268335 -1.879571 21 8 0 1.870228 -2.215302 0.042757 22 8 0 1.870341 2.215232 0.042791 23 8 0 2.064918 -0.000042 0.188283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523499 0.000000 3 C 2.508167 1.513502 0.000000 4 C 2.895657 2.516177 1.473459 0.000000 5 C 2.516162 2.895673 2.389694 1.348059 0.000000 6 C 1.513513 2.508173 2.625676 2.389705 1.473472 7 H 1.123226 2.174921 3.250854 3.860558 3.440149 8 H 2.174922 1.123227 2.142383 3.440139 3.860531 9 H 3.498806 2.204925 1.110084 2.185579 3.362565 10 H 3.969198 3.440050 2.232340 1.097141 2.161698 11 H 3.440031 3.969215 3.426440 2.161699 1.097140 12 H 2.204916 3.498803 3.735146 3.362565 2.185571 13 H 2.179355 1.120418 2.181986 2.943491 3.428718 14 H 1.120417 2.179354 3.283750 3.428619 2.943411 15 C 3.881559 4.305816 3.611884 3.374944 2.883836 16 C 2.582036 2.996695 2.679864 2.929984 2.556903 17 C 2.996706 2.582079 1.787463 2.556962 2.929954 18 C 4.305795 3.881580 2.656948 2.883870 3.374872 19 H 2.773625 3.399662 3.477799 3.930900 3.468729 20 H 3.399664 2.773627 2.331166 3.468747 3.930857 21 O 5.304942 4.625226 3.250713 3.480970 4.253162 22 O 4.625208 5.304967 4.711752 4.253255 3.480973 23 O 4.666888 4.666913 3.566154 3.306697 3.306637 6 7 8 9 10 6 C 0.000000 7 H 2.142395 0.000000 8 H 3.250798 2.276763 0.000000 9 H 3.735137 4.167332 2.517465 0.000000 10 H 3.426451 4.951078 4.319007 2.487820 0.000000 11 H 2.232350 4.319002 4.951051 4.319193 2.573496 12 H 1.110090 2.517461 4.167282 4.844082 4.319192 13 H 3.283819 2.910400 1.802409 2.560162 3.679474 14 H 2.181992 1.802410 2.910456 4.202907 4.409104 15 C 2.656841 4.080765 4.673646 4.415164 4.005365 16 C 1.787317 2.669192 3.252872 3.592602 3.847533 17 C 2.679777 3.252945 2.669162 2.356236 3.300929 18 C 3.611767 4.673698 4.080727 2.906834 3.189915 19 H 2.331082 2.392405 3.390978 4.356264 4.903538 20 H 3.477709 3.391053 2.392342 2.586271 4.185248 21 O 4.711633 5.733732 4.773677 3.086197 3.437490 22 O 3.250642 4.773701 5.733680 5.566578 4.818586 23 O 3.566039 5.015302 5.015260 4.070690 3.600953 11 12 13 14 15 11 H 0.000000 12 H 2.487802 0.000000 13 H 4.409215 4.202947 0.000000 14 H 3.679384 2.560137 2.293568 0.000000 15 C 3.189843 2.906733 5.308973 4.791193 0.000000 16 C 3.300853 2.356131 4.068120 3.614818 1.509439 17 C 3.847486 3.592542 3.614885 4.068113 2.395829 18 C 4.005268 4.415070 4.791259 5.308914 2.279868 19 H 4.185211 2.586217 4.484457 3.780503 2.209192 20 H 4.903483 4.356209 3.780503 4.484461 3.265579 21 O 4.818464 5.566477 5.395030 6.266362 3.404855 22 O 3.437457 3.086113 6.266429 5.394963 1.221482 23 O 3.600853 4.070585 5.605532 5.605456 1.404963 16 17 18 19 20 16 C 0.000000 17 C 1.518342 0.000000 18 C 2.395833 1.509427 0.000000 19 H 1.106725 2.253091 3.265565 0.000000 20 H 2.253109 1.106718 2.209199 2.536732 0.000000 21 O 3.606438 2.505853 1.221482 4.446700 2.921327 22 O 2.505860 3.606434 3.404859 2.921312 4.446710 23 O 2.402929 2.402922 1.404967 3.261528 3.261541 21 22 23 21 O 0.000000 22 O 4.430534 0.000000 23 O 2.228556 2.228557 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): 1.2828912 0.8823524 0.6627379 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.3771076928 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.113301004323 A.U. after 12 cycles Convg = 0.6366D-08 -V/T = 0.9976 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.19D-01 Max=2.41D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.12D-02 Max=2.38D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.30D-03 Max=3.46D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.55D-04 Max=6.58D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.38D-04 Max=1.27D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.43D-05 Max=3.23D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.46D-06 Max=4.84D-05 LinEq1: Iter= 7 NonCon= 48 RMS=1.07D-06 Max=7.28D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.41D-07 Max=8.84D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.82D-08 Max=1.05D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.09D-09 Max=1.63D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 88.26 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003536976 -0.000075710 -0.000483459 2 6 0.003535329 0.000075610 -0.000482959 3 6 0.043184875 0.015316974 -0.036630511 4 6 0.000981146 0.001813328 -0.000451548 5 6 0.000981380 -0.001812223 -0.000452189 6 6 0.043179152 -0.015317544 -0.036628327 7 1 -0.001676321 -0.000018620 -0.000004313 8 1 -0.001676616 0.000018793 -0.000004452 9 1 0.001202753 0.000901135 -0.000978583 10 1 -0.003921214 -0.000866042 0.000686479 11 1 -0.003921026 0.000866645 0.000686344 12 1 0.001202276 -0.000901169 -0.000978366 13 1 0.001799165 -0.000529192 0.002091185 14 1 0.001799564 0.000529134 0.002090996 15 6 -0.007633233 0.000071667 0.005210572 16 6 -0.037896052 0.011330099 0.038442036 17 6 -0.037899789 -0.011331064 0.038442995 18 6 -0.007633197 -0.000071558 0.005210615 19 1 0.001087120 -0.002162495 0.000384741 20 1 0.001087430 0.002162629 0.000384456 21 8 0.001139052 0.002620164 -0.002896330 22 8 0.001138660 -0.002620464 -0.002896292 23 8 -0.003597430 -0.000000098 -0.010743091 ------------------------------------------------------------------- Cartesian Forces: Max 0.043184875 RMS 0.013939152 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0026732131 Current lowest Hessian eigenvalue = 0.0002629838 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 = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 2.58807 # 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 -2.482076 0.761794 -0.527683 2 6 0 -2.482133 -0.761643 -0.527732 3 6 0 -1.236287 -1.307734 0.143818 4 6 0 -0.919534 -0.673488 1.441537 5 6 0 -0.919455 0.673448 1.441542 6 6 0 -1.236129 1.307747 0.143815 7 1 0 -2.492671 1.138513 -1.585684 8 1 0 -2.492672 -1.138293 -1.585760 9 1 0 -1.201769 -2.418473 0.157549 10 1 0 -0.583489 -1.290341 2.283754 11 1 0 -0.583344 1.290256 2.283764 12 1 0 -1.201566 2.418490 0.157619 13 1 0 -3.409838 -1.148807 -0.034059 14 1 0 -3.409709 1.148994 -0.033905 15 6 0 1.367000 1.139936 -0.246940 16 6 0 0.056992 0.762826 -0.901593 17 6 0 0.056978 -0.762791 -0.901635 18 6 0 1.366944 -1.139978 -0.246971 19 1 0 -0.111422 1.260001 -1.877819 20 1 0 -0.111488 -1.259939 -1.877859 21 8 0 1.870506 -2.214627 0.041992 22 8 0 1.870619 2.214557 0.042026 23 8 0 2.063996 -0.000042 0.185507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523437 0.000000 3 C 2.507160 1.517013 0.000000 4 C 2.894719 2.515455 1.478742 0.000000 5 C 2.515440 2.894735 2.389467 1.346936 0.000000 6 C 1.517023 2.507166 2.615482 2.389479 1.478754 7 H 1.123118 2.174848 3.248661 3.862923 3.443166 8 H 2.174849 1.123120 2.144446 3.443157 3.862897 9 H 3.496116 2.203186 1.111360 2.184778 3.359809 10 H 3.964854 3.433487 2.237360 1.096706 2.163021 11 H 3.433466 3.964871 3.428595 2.163021 1.096705 12 H 2.203177 3.496113 3.726412 3.359809 2.184770 13 H 2.180550 1.119930 2.186600 2.933416 3.420529 14 H 1.119930 2.180549 3.284944 3.420430 2.933335 15 C 3.877782 4.302403 3.594563 3.371602 2.880357 16 C 2.566452 2.985119 2.655688 2.916652 2.540024 17 C 2.985129 2.566494 1.749992 2.540080 2.916622 18 C 4.302382 3.877804 2.637740 2.880392 3.371530 19 H 2.773279 3.395593 3.456241 3.925500 3.466283 20 H 3.395595 2.773283 2.314008 3.466303 3.925458 21 O 5.303639 4.623983 3.238053 3.481115 4.252481 22 O 4.623964 5.303663 4.697847 4.252574 3.481117 23 O 4.664312 4.664337 3.550165 3.306447 3.306386 6 7 8 9 10 6 C 0.000000 7 H 2.144459 0.000000 8 H 3.248606 2.276805 0.000000 9 H 3.726405 4.166226 2.518813 0.000000 10 H 3.428606 4.951450 4.317550 2.485096 0.000000 11 H 2.237368 4.317544 4.951424 4.319481 2.580597 12 H 1.111366 2.518809 4.166177 4.836964 4.319479 13 H 3.285013 2.912141 1.802520 2.554278 3.657942 14 H 2.186604 1.802522 2.912197 4.199818 4.394248 15 C 2.637637 4.085253 4.677588 4.407319 4.014357 16 C 1.749851 2.666440 3.253171 3.581470 3.843455 17 C 2.655602 3.253242 2.666410 2.334010 3.291689 18 C 3.594449 4.677638 4.085216 2.897667 3.198651 19 H 2.313925 2.402175 3.392265 4.343127 4.903650 20 H 3.456153 3.392340 2.402115 2.583370 4.188405 21 O 4.697730 5.738483 4.779686 3.081198 3.449912 22 O 3.237985 4.779708 5.738431 5.560385 4.830352 23 O 3.550052 5.019625 5.019584 4.063842 3.616171 11 12 13 14 15 11 H 0.000000 12 H 2.485076 0.000000 13 H 4.394360 4.199858 0.000000 14 H 3.657852 2.554250 2.297800 0.000000 15 C 3.198578 2.897568 5.301116 4.781465 0.000000 16 C 3.291613 2.333908 4.052883 3.594443 1.512251 17 C 3.843408 3.581411 3.594511 4.052875 2.401073 18 C 4.014260 4.407226 4.781533 5.301057 2.279914 19 H 4.188365 2.583316 4.481222 3.780348 2.204521 20 H 4.903596 4.343073 3.780351 4.481225 3.256566 21 O 4.830231 5.560285 5.387373 6.261020 3.404422 22 O 3.449878 3.081116 6.261088 5.387305 1.221452 23 O 3.616070 4.063739 5.597385 5.597309 1.404408 16 17 18 19 20 16 C 0.000000 17 C 1.525617 0.000000 18 C 2.401076 1.512239 0.000000 19 H 1.108406 2.252328 3.256552 0.000000 20 H 2.252345 1.108400 2.204529 2.519940 0.000000 21 O 3.611705 2.507418 1.221452 4.436976 2.919856 22 O 2.507425 3.611702 3.404425 2.919841 4.436984 23 O 2.406619 2.406613 1.404412 3.252302 3.252315 21 22 23 21 O 0.000000 22 O 4.429183 0.000000 23 O 2.227649 2.227651 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): 1.2863055 0.8854174 0.6641648 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.7925564320 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.122124551871 A.U. after 12 cycles Convg = 0.5413D-08 -V/T = 0.9974 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.18D-01 Max=2.19D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.10D-02 Max=2.40D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.05D-03 Max=3.44D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.16D-04 Max=5.43D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.33D-04 Max=1.32D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.82D-05 Max=2.63D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.06D-06 Max=4.55D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.98D-07 Max=6.50D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.30D-07 Max=8.52D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.65D-08 Max=9.42D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.89D-09 Max=1.28D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.11 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004248243 -0.000097399 -0.000505587 2 6 0.004246950 0.000097260 -0.000505132 3 6 0.042368261 0.015000990 -0.035399072 4 6 0.000661335 0.001438951 -0.001241015 5 6 0.000661443 -0.001437713 -0.001241223 6 6 0.042358231 -0.014999611 -0.035393372 7 1 -0.001723749 0.000024170 0.000036492 8 1 -0.001724117 -0.000023981 0.000036338 9 1 0.001293160 0.000907899 -0.001056119 10 1 -0.003982565 -0.000867494 0.000571305 11 1 -0.003982344 0.000868088 0.000571217 12 1 0.001292634 -0.000907825 -0.001055865 13 1 0.001944032 -0.000524086 0.002207340 14 1 0.001944332 0.000523968 0.002207062 15 6 -0.008227552 0.000060172 0.005816819 16 6 -0.036579158 0.010376665 0.037867895 17 6 -0.036586439 -0.010379444 0.037872024 18 6 -0.008227877 -0.000060195 0.005817188 19 1 0.000818635 -0.002122064 0.000601965 20 1 0.000818882 0.002122144 0.000601844 21 8 0.001076483 0.002762590 -0.003204022 22 8 0.001076032 -0.002762899 -0.003203943 23 8 -0.003774853 -0.000000186 -0.011402139 ------------------------------------------------------------------- Cartesian Forces: Max 0.042368261 RMS 0.013626219 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 = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 2.84689 # 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 -2.480490 0.761755 -0.527855 2 6 0 -2.480548 -0.761604 -0.527904 3 6 0 -1.221921 -1.302664 0.131896 4 6 0 -0.919372 -0.673029 1.440980 5 6 0 -0.919293 0.672989 1.440985 6 6 0 -1.221767 1.302678 0.131895 7 1 0 -2.499812 1.138719 -1.585490 8 1 0 -2.499814 -1.138498 -1.585566 9 1 0 -1.196306 -2.414837 0.153091 10 1 0 -0.599873 -1.293998 2.286035 11 1 0 -0.599727 1.293916 2.286045 12 1 0 -1.196105 2.414855 0.153162 13 1 0 -3.401673 -1.150946 -0.024753 14 1 0 -3.401543 1.151132 -0.024601 15 6 0 1.364076 1.139958 -0.244836 16 6 0 0.044705 0.766218 -0.888704 17 6 0 0.044687 -0.766184 -0.888744 18 6 0 1.364020 -1.140000 -0.244867 19 1 0 -0.108582 1.251526 -1.875249 20 1 0 -0.108647 -1.251464 -1.875289 21 8 0 1.870775 -2.213897 0.041125 22 8 0 1.870888 2.213827 0.041159 23 8 0 2.063000 -0.000042 0.182478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523359 0.000000 3 C 2.506211 1.520599 0.000000 4 C 2.893442 2.514283 1.483805 0.000000 5 C 2.514268 2.893458 2.389248 1.346019 0.000000 6 C 1.520610 2.506218 2.605342 2.389260 1.483817 7 H 1.122972 2.174876 3.246963 3.865196 3.445938 8 H 2.174876 1.122974 2.147006 3.445931 3.865171 9 H 3.493358 2.201411 1.112670 2.183860 3.357094 10 H 3.959901 3.426169 2.242173 1.096267 2.164527 11 H 3.426149 3.959919 3.430702 2.164528 1.096266 12 H 2.201402 3.493356 3.717669 3.357095 2.183852 13 H 2.181768 1.119472 2.190633 2.922087 3.411354 14 H 1.119472 2.181767 3.285781 3.411256 2.922007 15 C 3.873478 4.298511 3.577109 3.367942 2.876426 16 C 2.550851 2.973435 2.631775 2.903154 2.522981 17 C 2.973443 2.550890 1.712838 2.523034 2.903122 18 C 4.298490 3.873500 2.618302 2.876460 3.367870 19 H 2.771516 3.390318 3.433955 3.919014 3.462567 20 H 3.390321 2.771520 2.295821 3.462586 3.918972 21 O 5.302052 4.622441 3.225424 3.481206 4.251847 22 O 4.622422 5.302077 4.683953 4.251940 3.481207 23 O 4.661353 4.661378 3.534132 3.306249 3.306189 6 7 8 9 10 6 C 0.000000 7 H 2.147020 0.000000 8 H 3.246909 2.277217 0.000000 9 H 3.717663 4.165279 2.520140 0.000000 10 H 3.430714 4.951422 4.315467 2.482230 0.000000 11 H 2.242180 4.315459 4.951398 4.319751 2.587913 12 H 1.112676 2.520135 4.165231 4.829692 4.319749 13 H 3.285848 2.914072 1.802676 2.548077 3.634597 14 H 2.190635 1.802678 2.914127 4.196521 4.378020 15 C 2.618203 4.089863 4.681727 4.398916 4.023250 16 C 1.712706 2.664363 3.253942 3.569952 3.839132 17 C 2.631692 3.254010 2.664332 2.311610 3.282266 18 C 3.576999 4.681776 4.089828 2.887706 3.207188 19 H 2.295741 2.411362 3.393247 4.328918 4.902790 20 H 3.433871 3.393321 2.411303 2.578907 4.190434 21 O 4.683840 5.743513 4.785882 3.075695 3.462649 22 O 3.225359 4.785902 5.743462 5.553804 4.842413 23 O 3.534024 5.024115 5.024076 4.056498 3.631827 11 12 13 14 15 11 H 0.000000 12 H 2.482210 0.000000 13 H 4.378132 4.196560 0.000000 14 H 3.634508 2.548048 2.302078 0.000000 15 C 3.207115 2.887610 5.292357 4.770718 0.000000 16 C 3.282193 2.311514 4.037257 3.573718 1.514922 17 C 3.839084 3.569894 3.573782 4.037245 2.405989 18 C 4.023154 4.398825 4.770786 5.292296 2.279958 19 H 4.190393 2.578855 4.476679 3.778700 2.199868 20 H 4.902737 4.328865 3.778705 4.476682 3.247490 21 O 4.842293 5.553706 5.378933 6.255005 3.403948 22 O 3.462613 3.075615 6.255073 5.378864 1.221412 23 O 3.631726 4.056396 5.588396 5.588319 1.403813 16 17 18 19 20 16 C 0.000000 17 C 1.532402 0.000000 18 C 2.405990 1.514911 0.000000 19 H 1.110087 2.251186 3.247476 0.000000 20 H 2.251202 1.110081 2.199875 2.502991 0.000000 21 O 3.616656 2.509009 1.221412 4.427133 2.918396 22 O 2.509016 3.616656 3.403951 2.918381 4.427141 23 O 2.410000 2.409995 1.403817 3.242905 3.242917 21 22 23 21 O 0.000000 22 O 4.427724 0.000000 23 O 2.226676 2.226677 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): 1.2898403 0.8885977 0.6656397 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.2315168099 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.130630611530 A.U. after 12 cycles Convg = 0.5025D-08 -V/T = 0.9972 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.17D-01 Max=2.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.09D-02 Max=2.39D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.82D-03 Max=3.38D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.80D-04 Max=5.01D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.29D-04 Max=1.33D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.72D-05 Max=2.71D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.21D-06 Max=5.06D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.69D-07 Max=5.69D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.19D-07 Max=7.80D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.50D-08 Max=8.75D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.70D-09 Max=9.51D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.09 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004864399 -0.000111770 -0.000487414 2 6 0.004863681 0.000111636 -0.000487061 3 6 0.040059315 0.014033865 -0.033000686 4 6 0.000283993 0.001111575 -0.001905396 5 6 0.000283840 -0.001110184 -0.001904969 6 6 0.040044461 -0.014030101 -0.032990995 7 1 -0.001735798 0.000069120 0.000084099 8 1 -0.001736256 -0.000068918 0.000083936 9 1 0.001350692 0.000871624 -0.001102352 10 1 -0.003985898 -0.000850598 0.000450646 11 1 -0.003985650 0.000851154 0.000450642 12 1 0.001350089 -0.000871402 -0.001102035 13 1 0.002050011 -0.000500142 0.002282165 14 1 0.002050143 0.000499945 0.002281760 15 6 -0.008632972 0.000059452 0.006314252 16 6 -0.033860735 0.009103392 0.036021028 17 6 -0.033871804 -0.009108250 0.036028715 18 6 -0.008633772 -0.000059690 0.006315106 19 1 0.000581611 -0.002043518 0.000754007 20 1 0.000581769 0.002043494 0.000754101 21 8 0.000990280 0.002847288 -0.003467890 22 8 0.000989732 -0.002847643 -0.003467749 23 8 -0.003901130 -0.000000328 -0.011903908 ------------------------------------------------------------------- Cartesian Forces: Max 0.040059315 RMS 0.012852146 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 = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 3.10571 # 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 -2.478573 0.761709 -0.528023 2 6 0 -2.478630 -0.761559 -0.528072 3 6 0 -1.207595 -1.297691 0.120173 4 6 0 -0.919355 -0.672652 1.440156 5 6 0 -0.919276 0.672612 1.440161 6 6 0 -1.207447 1.297706 0.120177 7 1 0 -2.507475 1.139148 -1.585064 8 1 0 -2.507480 -1.138926 -1.585142 9 1 0 -1.190248 -2.411189 0.148161 10 1 0 -0.617402 -1.297829 2.287981 11 1 0 -0.617255 1.297749 2.287991 12 1 0 -1.190051 2.411208 0.148234 13 1 0 -3.392530 -1.153098 -0.014488 14 1 0 -3.392400 1.153283 -0.014338 15 6 0 1.360816 1.139984 -0.242406 16 6 0 0.032752 0.769335 -0.875761 17 6 0 0.032730 -0.769304 -0.875798 18 6 0 1.360760 -1.140026 -0.242436 19 1 0 -0.106482 1.242830 -1.871954 20 1 0 -0.106547 -1.242769 -1.871993 21 8 0 1.871039 -2.213097 0.040123 22 8 0 1.871152 2.213027 0.040158 23 8 0 2.061903 -0.000042 0.179097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523268 0.000000 3 C 2.505328 1.524201 0.000000 4 C 2.891760 2.512601 1.488661 0.000000 5 C 2.512587 2.891777 2.389056 1.345264 0.000000 6 C 1.524210 2.505335 2.595397 2.389069 1.488672 7 H 1.122779 2.175029 3.245875 3.867389 3.448481 8 H 2.175029 1.122780 2.150117 3.448475 3.867366 9 H 3.490599 2.199659 1.113985 2.182921 3.354477 10 H 3.954179 3.417881 2.246713 1.095824 2.166233 11 H 3.417861 3.954197 3.432819 2.166234 1.095823 12 H 2.199649 3.490598 3.709046 3.354479 2.182913 13 H 2.183007 1.119055 2.193850 2.909194 3.400912 14 H 1.119054 2.183007 3.286143 3.400815 2.909115 15 C 3.868537 4.294045 3.559559 3.363903 2.871983 16 C 2.535297 2.961683 2.608245 2.889516 2.505835 17 C 2.961687 2.535331 1.676173 2.505883 2.889481 18 C 4.294023 3.868558 2.598614 2.872017 3.363831 19 H 2.768473 3.383886 3.411050 3.911509 3.457729 20 H 3.383888 2.768478 2.276851 3.457748 3.911468 21 O 5.300131 4.620545 3.212844 3.481288 4.251269 22 O 4.620525 5.300156 4.670142 4.251360 3.481289 23 O 4.657918 4.657943 3.518094 3.306141 3.306081 6 7 8 9 10 6 C 0.000000 7 H 2.150130 0.000000 8 H 3.245824 2.278074 0.000000 9 H 3.709040 4.164618 2.521525 0.000000 10 H 3.432831 4.950930 4.312623 2.479224 0.000000 11 H 2.246718 4.312614 4.950908 4.320117 2.595579 12 H 1.113990 2.521520 4.164572 4.822396 4.320116 13 H 3.286208 2.916234 1.802905 2.541514 3.608829 14 H 2.193848 1.802907 2.916288 4.193011 4.359958 15 C 2.598523 4.094680 4.686159 4.389909 4.032262 16 C 1.676056 2.663198 3.255374 3.558072 3.834727 17 C 2.608167 3.255440 2.663166 2.289094 3.272844 18 C 3.559455 4.686206 4.094647 2.876815 3.215748 19 H 2.276779 2.420294 3.394085 4.313614 4.901127 20 H 3.410973 3.394158 2.420237 2.573060 4.191585 21 O 4.670035 5.748927 4.792364 3.069591 3.476049 22 O 3.212785 4.792383 5.748878 5.546819 4.855072 23 O 3.517992 5.028840 5.028802 4.048589 3.648331 11 12 13 14 15 11 H 0.000000 12 H 2.479202 0.000000 13 H 4.360070 4.193050 0.000000 14 H 3.608741 2.541485 2.306381 0.000000 15 C 3.215675 2.876722 5.282468 4.758703 0.000000 16 C 3.272775 2.289008 4.021206 3.552623 1.517324 17 C 3.834677 3.558017 3.552683 4.021190 2.410472 18 C 4.032165 4.389820 4.758770 5.282407 2.280010 19 H 4.191544 2.573011 4.470879 3.775713 2.195215 20 H 4.901073 4.313565 3.775718 4.470881 3.238243 21 O 4.854952 5.546725 5.369519 6.248142 3.403425 22 O 3.476011 3.069514 6.248210 5.369451 1.221354 23 O 3.648230 4.048491 5.578337 5.578261 1.403156 16 17 18 19 20 16 C 0.000000 17 C 1.538639 0.000000 18 C 2.410470 1.517315 0.000000 19 H 1.111748 2.249531 3.238230 0.000000 20 H 2.249543 1.111743 2.195222 2.485599 0.000000 21 O 3.621194 2.510544 1.221354 4.417020 2.916946 22 O 2.510551 3.621197 3.403429 2.916931 4.417028 23 O 2.412906 2.412905 1.403159 3.233177 3.233189 21 22 23 21 O 0.000000 22 O 4.426125 0.000000 23 O 2.225614 2.225615 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): 1.2934931 0.8919083 0.6671698 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.6955694042 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.138509079624 A.U. after 12 cycles Convg = 0.4424D-08 -V/T = 0.9971 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.74D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.09D-02 Max=2.33D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.61D-03 Max=3.26D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.48D-04 Max=4.83D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.25D-04 Max=1.32D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.68D-05 Max=2.84D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.66D-06 Max=4.90D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.64D-07 Max=7.81D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.11D-07 Max=6.82D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.38D-08 Max=9.40D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.54D-09 Max=8.15D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005335935 -0.000113196 -0.000410984 2 6 0.005336017 0.000113126 -0.000410786 3 6 0.035988583 0.012296795 -0.029230927 4 6 -0.000176418 0.000816797 -0.002405015 5 6 -0.000176968 -0.000815231 -0.002403769 6 6 0.035969359 -0.012290581 -0.029217558 7 1 -0.001703317 0.000115069 0.000138717 8 1 -0.001703879 -0.000114860 0.000138557 9 1 0.001364698 0.000782115 -0.001108452 10 1 -0.003916262 -0.000807598 0.000329537 11 1 -0.003916005 0.000808083 0.000329660 12 1 0.001363990 -0.000781726 -0.001108042 13 1 0.002099672 -0.000450724 0.002300939 14 1 0.002099562 0.000450429 0.002300370 15 6 -0.008774790 0.000074651 0.006663974 16 6 -0.029506185 0.007437218 0.032645110 17 6 -0.029520342 -0.007444007 0.032655995 18 6 -0.008776141 -0.000075199 0.006665462 19 1 0.000385791 -0.001915817 0.000826729 20 1 0.000385848 0.001915640 0.000827062 21 8 0.000885952 0.002850883 -0.003667469 22 8 0.000885271 -0.002851345 -0.003667253 23 8 -0.003930370 -0.000000521 -0.012191857 ------------------------------------------------------------------- Cartesian Forces: Max 0.035988583 RMS 0.011534755 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 = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 3.36451 # 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 -2.476223 0.761660 -0.528163 2 6 0 -2.476280 -0.761509 -0.528213 3 6 0 -1.193383 -1.292931 0.108714 4 6 0 -0.919559 -0.672341 1.439043 5 6 0 -0.919480 0.672302 1.439049 6 6 0 -1.193244 1.292950 0.108725 7 1 0 -2.515912 1.139878 -1.584304 8 1 0 -2.515920 -1.139655 -1.584382 9 1 0 -1.183408 -2.407634 0.142635 10 1 0 -0.636805 -1.301924 2.289649 11 1 0 -0.636657 1.301846 2.289660 12 1 0 -1.183214 2.407656 0.142710 13 1 0 -3.382074 -1.155227 -0.002849 14 1 0 -3.381945 1.155410 -0.002702 15 6 0 1.357110 1.140024 -0.239525 16 6 0 0.021334 0.772098 -0.862790 17 6 0 0.021305 -0.772070 -0.862821 18 6 0 1.357053 -1.140067 -0.239555 19 1 0 -0.104950 1.233713 -1.868048 20 1 0 -0.105015 -1.233653 -1.868085 21 8 0 1.871305 -2.212203 0.038931 22 8 0 1.871418 2.212132 0.038966 23 8 0 2.060668 -0.000042 0.175193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523169 0.000000 3 C 2.504522 1.527714 0.000000 4 C 2.889543 2.510264 1.493280 0.000000 5 C 2.510250 2.889560 2.388923 1.344643 0.000000 6 C 1.527721 2.504531 2.585880 2.388936 1.493288 7 H 1.122523 2.175356 3.245605 3.869510 3.450780 8 H 2.175356 1.122524 2.153874 3.450775 3.869489 9 H 3.487946 2.198018 1.115264 2.182094 3.352067 10 H 3.947392 3.408234 2.250852 1.095379 2.168178 11 H 3.408215 3.947411 3.435016 2.168178 1.095379 12 H 2.198009 3.487946 3.700757 3.352070 2.182086 13 H 2.184256 1.118697 2.195855 2.894169 3.388702 14 H 1.118697 2.184256 3.285817 3.388606 2.894093 15 C 3.862759 4.288828 3.541970 3.359386 2.866921 16 C 2.519896 2.949911 2.585286 2.875781 2.488685 17 C 2.949910 2.519922 1.640319 2.488725 2.875743 18 C 4.288807 3.862780 2.578640 2.866953 3.359315 19 H 2.764247 3.376282 3.387655 3.903009 3.451888 20 H 3.376284 2.764250 2.257387 3.451905 3.902967 21 O 5.297778 4.618188 3.200351 3.481438 4.250786 22 O 4.618169 5.297802 4.656537 4.250876 3.481439 23 O 4.653845 4.653871 3.502118 3.306214 3.306155 6 7 8 9 10 6 C 0.000000 7 H 2.153887 0.000000 8 H 3.245558 2.279533 0.000000 9 H 3.700752 4.164460 2.523084 0.000000 10 H 3.435029 4.949843 4.308773 2.476093 0.000000 11 H 2.250854 4.308762 4.949824 4.320752 2.603770 12 H 1.115269 2.523078 4.164417 4.815290 4.320751 13 H 3.285878 2.918688 1.803250 2.534527 3.579605 14 H 2.195848 1.803252 2.918739 4.189270 4.339258 15 C 2.578559 4.099845 4.691049 4.380201 4.041723 16 C 1.640222 2.663356 3.257784 3.545840 3.830481 17 C 2.585216 3.257845 2.663322 2.266572 3.263728 18 C 3.541876 4.691093 4.099815 2.864740 3.224676 19 H 2.257327 2.429414 3.395014 4.297131 4.898854 20 H 3.387587 3.395086 2.429360 2.565962 4.192161 21 O 4.656439 5.754912 4.799297 3.062714 3.490695 22 O 3.200299 4.799312 5.754865 5.539400 4.868814 23 O 3.502026 5.033918 5.033884 4.039999 3.666358 11 12 13 14 15 11 H 0.000000 12 H 2.476072 0.000000 13 H 4.339369 4.189308 0.000000 14 H 3.579522 2.534499 2.310637 0.000000 15 C 3.224603 2.864653 5.271058 4.744994 0.000000 16 C 3.263667 2.266498 4.004656 3.531146 1.519251 17 C 3.830428 3.545789 3.531197 4.004635 2.414327 18 C 4.041627 4.380117 4.745059 5.270998 2.280092 19 H 4.192122 2.565920 4.463804 3.771518 2.190544 20 H 4.898800 4.297086 3.771522 4.463805 3.228678 21 O 4.868695 5.539310 5.358819 6.240128 3.402846 22 O 3.490656 3.062640 6.240195 5.358752 1.221263 23 O 3.666257 4.039905 5.566830 5.566755 1.402404 16 17 18 19 20 16 C 0.000000 17 C 1.544169 0.000000 18 C 2.414321 1.519244 0.000000 19 H 1.113365 2.247129 3.228665 0.000000 20 H 2.247137 1.113360 2.190550 2.467367 0.000000 21 O 3.625127 2.511899 1.221263 4.406415 2.915495 22 O 2.511905 3.625134 3.402850 2.915482 4.406423 23 O 2.415055 2.415057 1.402408 3.222870 3.222882 21 22 23 21 O 0.000000 22 O 4.424335 0.000000 23 O 2.224428 2.224430 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): 1.2972671 0.8953777 0.6687671 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1877981946 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.145406763579 A.U. after 12 cycles Convg = 0.4107D-08 -V/T = 0.9969 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.95D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.08D-02 Max=2.23D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.43D-03 Max=3.12D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.18D-04 Max=4.62D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.23D-04 Max=1.29D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.66D-05 Max=3.18D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.53D-06 Max=5.80D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.47D-07 Max=6.07D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.05D-07 Max=6.97D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.28D-08 Max=8.78D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.40D-09 Max=6.91D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 84.45 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005589496 -0.000092249 -0.000248207 2 6 0.005590556 0.000092304 -0.000248216 3 6 0.029964916 0.009708053 -0.023957043 4 6 -0.000756956 0.000541976 -0.002682527 5 6 -0.000758041 -0.000540205 -0.002680345 6 6 0.029943249 -0.009699946 -0.023941452 7 1 -0.001611512 0.000159799 0.000200323 8 1 -0.001612173 -0.000159593 0.000200184 9 1 0.001319324 0.000630054 -0.001061090 10 1 -0.003747814 -0.000725261 0.000213514 11 1 -0.003747575 0.000725639 0.000213803 12 1 0.001318510 -0.000629521 -0.001060581 13 1 0.002066188 -0.000365976 0.002239059 14 1 0.002065773 0.000365576 0.002238302 15 6 -0.008539803 0.000111247 0.006800004 16 6 -0.023385348 0.005354904 0.027527641 17 6 -0.023400530 -0.005362827 0.027540232 18 6 -0.008541687 -0.000112185 0.006802251 19 1 0.000242624 -0.001721640 0.000805456 20 1 0.000242592 0.001721269 0.000806002 21 8 0.000771619 0.002733494 -0.003769116 22 8 0.000770762 -0.002734151 -0.003768822 23 8 -0.003784171 -0.000000761 -0.012169371 ------------------------------------------------------------------- Cartesian Forces: Max 0.029964916 RMS 0.009622952 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 = 0.25876 NET REACTION COORDINATE UP TO THIS POINT = 3.62328 # 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 -2.473248 0.761617 -0.528217 2 6 0 -2.473304 -0.761466 -0.528266 3 6 0 -1.179442 -1.288615 0.097674 4 6 0 -0.920171 -0.672094 1.437582 5 6 0 -0.920094 0.672056 1.437589 6 6 0 -1.179314 1.288639 0.097693 7 1 0 -2.525558 1.141067 -1.582998 8 1 0 -2.525570 -1.140843 -1.583077 9 1 0 -1.175454 -2.404391 0.136300 10 1 0 -0.659378 -1.306385 2.291143 11 1 0 -0.659229 1.306309 2.291156 12 1 0 -1.175266 2.404416 0.136379 13 1 0 -3.369750 -1.157205 0.010890 14 1 0 -3.369625 1.157386 0.011032 15 6 0 1.352770 1.140101 -0.235958 16 6 0 0.010843 0.774340 -0.849881 17 6 0 0.010806 -0.774316 -0.849906 18 6 0 1.352712 -1.140144 -0.235986 19 1 0 -0.103743 1.223906 -1.863670 20 1 0 -0.103809 -1.223849 -1.863704 21 8 0 1.871592 -2.211176 0.037439 22 8 0 1.871704 2.211106 0.037474 23 8 0 2.059254 -0.000042 0.170444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523083 0.000000 3 C 2.503822 1.530937 0.000000 4 C 2.886510 2.506944 1.497555 0.000000 5 C 2.506931 2.886527 2.388904 1.344150 0.000000 6 C 1.530941 2.503830 2.577254 2.388918 1.497561 7 H 1.122177 2.175965 3.246543 3.871526 3.452742 8 H 2.175964 1.122178 2.158430 3.452739 3.871509 9 H 3.485607 2.196649 1.116452 2.181595 3.350088 10 H 3.938977 3.396517 2.254348 1.094945 2.170428 11 H 3.396501 3.938998 3.437385 2.170428 1.094945 12 H 2.196641 3.485609 3.693236 3.350092 2.181589 13 H 2.185459 1.118443 2.195963 2.875972 3.373793 14 H 1.118443 2.185458 3.284407 3.373702 2.875902 15 C 3.855785 4.282551 3.524495 3.354258 2.861072 16 C 2.504862 2.938218 2.563283 2.862070 2.471765 17 C 2.938213 2.504880 1.605958 2.471795 2.862028 18 C 4.282530 3.855804 2.558354 2.861101 3.354187 19 H 2.758931 3.367466 3.364039 3.893537 3.445182 20 H 3.367468 2.758931 2.237897 3.445195 3.893496 21 O 5.294818 4.615171 3.188033 3.481826 4.250524 22 O 4.615152 5.294841 4.643399 4.250612 3.481828 23 O 4.648852 4.648876 3.486382 3.306700 3.306642 6 7 8 9 10 6 C 0.000000 7 H 2.158442 0.000000 8 H 3.246502 2.281910 0.000000 9 H 3.693234 4.165218 2.525000 0.000000 10 H 3.437397 4.947889 4.303446 2.472913 0.000000 11 H 2.254347 4.303435 4.947875 4.321943 2.612694 12 H 1.116455 2.524994 4.165178 4.808808 4.321943 13 H 3.284463 2.921505 1.803785 2.527081 3.545126 14 H 2.195951 1.803787 2.921552 4.185252 4.314453 15 C 2.558287 4.105599 4.696696 4.369659 4.052193 16 C 1.605887 2.665572 3.261732 3.533297 3.826832 17 C 2.563223 3.261787 2.665537 2.244318 3.255524 18 C 3.524412 4.696737 4.105572 2.851060 3.234582 19 H 2.237854 2.439431 3.396471 4.279368 4.896282 20 H 3.363983 3.396541 2.439379 2.557757 4.192639 21 O 4.643314 5.761794 4.806945 3.054766 3.507654 22 O 3.187990 4.806955 5.761750 5.531523 4.884480 23 O 3.486303 5.039562 5.039531 4.030558 3.687120 11 12 13 14 15 11 H 0.000000 12 H 2.472893 0.000000 13 H 4.314561 4.185290 0.000000 14 H 3.545051 2.527055 2.314591 0.000000 15 C 3.234512 2.850981 5.257446 4.728881 0.000000 16 C 3.255473 2.244262 3.987506 3.509339 1.520346 17 C 3.826777 3.533251 3.509379 3.987481 2.417186 18 C 4.052097 4.369581 4.728942 5.257388 2.280245 19 H 4.192605 2.557726 4.455386 3.766287 2.185841 20 H 4.896228 4.279329 3.766287 4.455387 3.218608 21 O 4.884363 5.531440 5.346328 6.230430 3.402202 22 O 3.507615 3.054697 6.230494 5.346265 1.221110 23 O 3.687021 4.030472 5.553248 5.553177 1.401502 16 17 18 19 20 16 C 0.000000 17 C 1.548656 0.000000 18 C 2.417174 1.520342 0.000000 19 H 1.114902 2.243597 3.218594 0.000000 20 H 2.243600 1.114900 2.185846 2.447755 0.000000 21 O 3.628089 2.512861 1.221109 4.394992 2.913995 22 O 2.512866 3.628102 3.402206 2.913984 4.395001 23 O 2.415931 2.415937 1.401506 3.211577 3.211588 21 22 23 21 O 0.000000 22 O 4.422282 0.000000 23 O 2.223066 2.223068 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): 1.3011590 0.8990485 0.6704458 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.7119960135 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.150960654764 A.U. after 12 cycles Convg = 0.4229D-08 -V/T = 0.9968 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.05D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.08D-02 Max=2.10D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.27D-03 Max=2.95D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.91D-04 Max=4.41D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.20D-04 Max=1.30D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.07D-05 Max=3.29D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.53D-06 Max=5.54D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.16D-07 Max=5.52D-06 LinEq1: Iter= 8 NonCon= 9 RMS=9.99D-08 Max=7.01D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.21D-08 Max=8.34D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.30D-09 Max=5.86D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 83.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005502193 -0.000034688 0.000043288 2 6 0.005504264 0.000034920 0.000043075 3 6 0.022031599 0.006300745 -0.017245606 4 6 -0.001510338 0.000276080 -0.002647664 5 6 -0.001512047 -0.000274082 -0.002644600 6 6 0.022011203 -0.006292146 -0.017230635 7 1 -0.001435789 0.000197752 0.000267816 8 1 -0.001436510 -0.000197569 0.000267729 9 1 0.001190233 0.000412624 -0.000939682 10 1 -0.003435580 -0.000581012 0.000108116 11 1 -0.003435411 0.000581256 0.000108585 12 1 0.001189356 -0.000412029 -0.000939102 13 1 0.001906803 -0.000232723 0.002053577 14 1 0.001906057 0.000232242 0.002052656 15 6 -0.007742799 0.000173597 0.006598907 16 6 -0.015655299 0.002962409 0.020607669 17 6 -0.015667946 -0.002969855 0.020619164 18 6 -0.007744992 -0.000174952 0.006601912 19 1 0.000166735 -0.001435001 0.000678311 20 1 0.000166670 0.001434439 0.000678958 21 8 0.000662131 0.002423685 -0.003711411 22 8 0.000661087 -0.002424674 -0.003711081 23 8 -0.003321621 -0.000001018 -0.011659981 ------------------------------------------------------------------- Cartesian Forces: Max 0.022031599 RMS 0.007152130 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 = 0.25863 NET REACTION COORDINATE UP TO THIS POINT = 3.88191 # 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 -2.469277 0.761612 -0.527999 2 6 0 -2.469331 -0.761462 -0.528048 3 6 0 -1.166185 -1.285283 0.087465 4 6 0 -0.921719 -0.671926 1.435675 5 6 0 -0.921643 0.671890 1.435684 6 6 0 -1.166071 1.285312 0.087494 7 1 0 -2.537131 1.143060 -1.580661 8 1 0 -2.537150 -1.142835 -1.580740 9 1 0 -1.165852 -2.401971 0.128864 10 1 0 -0.687593 -1.311229 2.292732 11 1 0 -0.687442 1.311154 2.292750 12 1 0 -1.165672 2.402001 0.128948 13 1 0 -3.354708 -1.158595 0.027996 14 1 0 -3.354590 1.158771 0.028128 15 6 0 1.347521 1.140262 -0.231253 16 6 0 0.002156 0.775727 -0.837389 17 6 0 0.002112 -0.775708 -0.837406 18 6 0 1.347461 -1.140306 -0.231279 19 1 0 -0.102333 1.213142 -1.859097 20 1 0 -0.102398 -1.213090 -1.859125 21 8 0 1.871950 -2.209990 0.035427 22 8 0 1.872061 2.209918 0.035462 23 8 0 2.057672 -0.000043 0.164209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523074 0.000000 3 C 2.503322 1.533439 0.000000 4 C 2.882010 2.501865 1.501213 0.000000 5 C 2.501854 2.882028 2.389147 1.343816 0.000000 6 C 1.533440 2.503330 2.570595 2.389159 1.501216 7 H 1.121696 2.177106 3.249459 3.873242 3.454003 8 H 2.177106 1.121697 2.163965 3.454002 3.873230 9 H 3.484056 2.195874 1.117455 2.181836 3.349036 10 H 3.927797 3.381366 2.256751 1.094564 2.173032 11 H 3.381354 3.927820 3.440053 2.173033 1.094564 12 H 2.195869 3.484059 3.687517 3.349041 2.181833 13 H 2.186393 1.118388 2.192992 2.852690 3.354410 14 H 1.118388 2.186392 3.281164 3.354325 2.852629 15 C 3.846996 4.274693 3.507644 3.348451 2.854322 16 C 2.490763 2.926925 2.543253 2.848870 2.455819 17 C 2.926917 2.490770 1.574793 2.455836 2.848825 18 C 4.274672 3.847012 2.537919 2.854346 3.348381 19 H 2.752839 3.357593 3.341109 3.883348 3.437994 20 H 3.357597 2.752836 2.219474 3.438000 3.883308 21 O 5.290946 4.611123 3.176170 3.482947 4.250896 22 O 4.611105 5.290967 4.631423 4.250980 3.482949 23 O 4.642471 4.642493 3.471453 3.308296 3.308242 6 7 8 9 10 6 C 0.000000 7 H 2.163973 0.000000 8 H 3.249425 2.285895 0.000000 9 H 3.687516 4.167749 2.527574 0.000000 10 H 3.440064 4.944441 4.295696 2.469974 0.000000 11 H 2.256747 4.295685 4.944432 4.324185 2.622383 12 H 1.117458 2.527567 4.167715 4.803972 4.324187 13 H 3.281212 2.924692 1.804628 2.519374 3.502260 14 H 2.192977 1.804630 2.924732 4.180862 4.282779 15 C 2.537870 4.112351 4.703649 4.358227 4.064725 16 C 1.574751 2.671210 3.268260 3.520746 3.824760 17 C 2.543206 3.268310 2.671175 2.223185 3.249652 18 C 3.507576 4.703685 4.112330 2.835180 3.246735 19 H 2.219451 2.451669 3.399477 4.260528 4.894145 20 H 3.341069 3.399546 2.451621 2.548818 4.194043 21 O 4.631352 5.770154 4.815701 3.045296 3.529087 22 O 3.176138 4.815705 5.770113 5.523329 4.903628 23 O 3.471390 5.046134 5.046108 4.020151 3.712990 11 12 13 14 15 11 H 0.000000 12 H 2.469957 0.000000 13 H 4.282882 4.180899 0.000000 14 H 3.502200 2.519354 2.317366 0.000000 15 C 3.246670 2.835113 5.240506 4.709295 0.000000 16 C 3.249615 2.223150 3.969763 3.487633 1.519965 17 C 3.824703 3.520709 3.487658 3.969736 2.418364 18 C 4.064629 4.358158 4.709347 5.240451 2.280568 19 H 4.194018 2.548803 4.445694 3.760552 2.181115 20 H 4.894093 4.260501 3.760546 4.445695 3.207881 21 O 4.903514 5.523255 5.331363 6.218144 3.401519 22 O 3.529048 3.045235 6.218203 5.331307 1.220838 23 O 3.712894 4.020075 5.536664 5.536600 1.400357 16 17 18 19 20 16 C 0.000000 17 C 1.551434 0.000000 18 C 2.418346 1.519963 0.000000 19 H 1.116305 2.238366 3.207867 0.000000 20 H 2.238363 1.116304 2.181117 2.426232 0.000000 21 O 3.629386 2.513026 1.220837 4.382333 2.912248 22 O 2.513030 3.629404 3.401523 2.912241 4.382344 23 O 2.414573 2.414584 1.400361 3.198625 3.198635 21 22 23 21 O 0.000000 22 O 4.419908 0.000000 23 O 2.221473 2.221476 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): 1.3050924 0.9029424 0.6721943 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.2652821519 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.154884508680 A.U. after 12 cycles Convg = 0.4828D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.07D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.08D-02 Max=1.98D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.21D-03 Max=2.90D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.65D-04 Max=4.25D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.24D-04 Max=1.54D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.21D-05 Max=3.90D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.41D-06 Max=5.15D-05 LinEq1: Iter= 7 NonCon= 48 RMS=7.88D-07 Max=5.19D-06 LinEq1: Iter= 8 NonCon= 9 RMS=9.61D-08 Max=6.88D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.16D-08 Max=7.94D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.24D-09 Max=5.61D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 83.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004845812 0.000073326 0.000510897 2 6 0.004848581 -0.000072919 0.000510614 3 6 0.012888137 0.002445791 -0.009699505 4 6 -0.002493333 0.000015513 -0.002153980 5 6 -0.002495648 -0.000013334 -0.002150442 6 6 0.012873826 -0.002438866 -0.009688830 7 1 -0.001136033 0.000213011 0.000335196 8 1 -0.001136707 -0.000212877 0.000335208 9 1 0.000942383 0.000151431 -0.000714767 10 1 -0.002901602 -0.000339056 0.000014154 11 1 -0.002901585 0.000339173 0.000014757 12 1 0.000941573 -0.000150932 -0.000714214 13 1 0.001555535 -0.000042155 0.001669750 14 1 0.001554545 0.000041687 0.001668798 15 6 -0.006069530 0.000257897 0.005809088 16 6 -0.007238133 0.000682611 0.012300604 17 6 -0.007244228 -0.000687410 0.012307490 18 6 -0.006071460 -0.000259577 0.005812556 19 1 0.000171740 -0.001021423 0.000449720 20 1 0.000171773 0.001020794 0.000450242 21 8 0.000588606 0.001795409 -0.003372503 22 8 0.000587414 -0.001796894 -0.003372253 23 8 -0.002281666 -0.000001201 -0.010322580 ------------------------------------------------------------------- Cartesian Forces: Max 0.012888137 RMS 0.004387617 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25808 NET REACTION COORDINATE UP TO THIS POINT = 4.13999 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.463806 0.761749 -0.526877 2 6 0 -2.463857 -0.761598 -0.526927 3 6 0 -1.154827 -1.284245 0.079271 4 6 0 -0.925917 -0.671892 1.433345 5 6 0 -0.925844 0.671859 1.433359 6 6 0 -1.154727 1.284282 0.079310 7 1 0 -2.551222 1.146461 -1.576196 8 1 0 -2.551250 -1.146235 -1.576276 9 1 0 -1.154223 -2.401600 0.120480 10 1 0 -0.725533 -1.315715 2.295281 11 1 0 -0.725384 1.315642 2.295308 12 1 0 -1.154053 2.401636 0.120571 13 1 0 -3.336631 -1.157980 0.049812 14 1 0 -3.336527 1.158150 0.049931 15 6 0 1.341415 1.140623 -0.224808 16 6 0 -0.002754 0.775780 -0.826699 17 6 0 -0.002802 -0.775764 -0.826712 18 6 0 1.341353 -1.140669 -0.224829 19 1 0 -0.099223 1.202048 -1.855116 20 1 0 -0.099286 -1.202005 -1.855139 21 8 0 1.872563 -2.208814 0.032504 22 8 0 1.872673 2.208741 0.032538 23 8 0 2.056460 -0.000044 0.155357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523347 0.000000 3 C 2.503385 1.534339 0.000000 4 C 2.874526 2.493185 1.503626 0.000000 5 C 2.493177 2.874544 2.390049 1.343752 0.000000 6 C 1.534338 2.503392 2.568527 2.390059 1.503628 7 H 1.121033 2.179286 3.255583 3.873675 3.453190 8 H 2.179286 1.121034 2.170225 3.453190 3.873669 9 H 3.484374 2.196334 1.118115 2.183490 3.349920 10 H 3.911781 3.360606 2.257429 1.094347 2.175658 11 H 3.360600 3.911805 3.443058 2.175657 1.094347 12 H 2.196331 3.484378 3.686113 3.349925 2.183488 13 H 2.186265 1.118696 2.185653 2.821699 3.327823 14 H 1.118696 2.186263 3.275052 3.327751 2.821656 15 C 3.835948 4.264952 3.493375 3.342974 2.847757 16 C 2.479288 2.917263 2.528193 2.838271 2.443514 17 C 2.917258 2.479287 1.551296 2.443519 2.838229 18 C 4.264935 3.835959 2.518731 2.847772 3.342908 19 H 2.747605 3.348356 3.322320 3.874151 3.431977 20 H 3.348367 2.747599 2.205192 3.431976 3.874117 21 O 5.285949 4.605642 3.165771 3.486542 4.253441 22 O 4.605625 5.285964 4.622650 4.253518 3.486546 23 O 4.634499 4.634517 3.459383 3.313489 3.313440 6 7 8 9 10 6 C 0.000000 7 H 2.170229 0.000000 8 H 3.255557 2.292696 0.000000 9 H 3.686112 4.173614 2.531128 0.000000 10 H 3.443068 4.937994 4.283797 2.468336 0.000000 11 H 2.257424 4.283789 4.937993 4.328009 2.631357 12 H 1.118116 2.531119 4.173588 4.803237 4.328013 13 H 3.275091 2.927664 1.805858 2.512865 3.447441 14 H 2.185640 1.805859 2.927694 4.176032 4.240152 15 C 2.518700 4.120547 4.712644 4.346812 4.081263 16 C 1.551280 2.682134 3.278847 3.509811 3.826685 17 C 2.528161 3.278891 2.682104 2.205966 3.249727 18 C 3.493323 4.712675 4.120534 2.817283 3.263987 19 H 2.205188 2.468438 3.406555 4.242910 4.894608 20 H 3.322299 3.406625 2.468400 2.540667 4.198940 21 O 4.622596 5.780628 4.825699 3.034195 3.559198 22 O 3.165749 4.825693 5.780592 5.515893 4.928739 23 O 3.459335 5.054057 5.054038 4.009635 3.748300 11 12 13 14 15 11 H 0.000000 12 H 2.468324 0.000000 13 H 4.240243 4.176065 0.000000 14 H 3.447403 2.512855 2.316129 0.000000 15 C 3.263935 2.817233 5.219492 4.686035 0.000000 16 C 3.249703 2.205951 3.952523 3.468246 1.517291 17 C 3.826632 3.509786 3.468257 3.952499 2.416970 18 C 4.081171 4.346755 4.686072 5.219446 2.281292 19 H 4.198928 2.540672 4.436135 3.756496 2.176491 20 H 4.894563 4.242899 3.756485 4.436141 3.197108 21 O 4.928631 5.515833 5.314157 6.202529 3.401037 22 O 3.559165 3.034144 6.202577 5.314114 1.220385 23 O 3.748210 4.009573 5.517009 5.516959 1.398905 16 17 18 19 20 16 C 0.000000 17 C 1.551544 0.000000 18 C 2.416950 1.517290 0.000000 19 H 1.117431 2.231290 3.197096 0.000000 20 H 2.231286 1.117431 2.176491 2.404054 0.000000 21 O 3.628063 2.511748 1.220384 4.368642 2.909476 22 O 2.511751 3.628083 3.401042 2.909475 4.368654 23 O 2.409710 2.409722 1.398909 3.183394 3.183401 21 22 23 21 O 0.000000 22 O 4.417555 0.000000 23 O 2.219814 2.219818 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): 1.3085651 0.9067447 0.6737805 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.7893785885 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.157171203157 A.U. after 12 cycles Convg = 0.5992D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.06D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.08D-02 Max=1.83D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.21D-03 Max=2.89D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.41D-04 Max=4.18D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.32D-04 Max=1.75D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.19D-05 Max=4.10D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.21D-06 Max=5.33D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.63D-07 Max=5.26D-06 LinEq1: Iter= 8 NonCon= 9 RMS=9.33D-08 Max=6.52D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.12D-08 Max=7.53D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.19D-09 Max=6.14D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003269005 0.000198143 0.001065937 2 6 0.003271464 -0.000197709 0.001065910 3 6 0.004934497 -0.000545660 -0.003271693 4 6 -0.003594218 -0.000199510 -0.001057097 5 6 -0.003596825 0.000201605 -0.001054103 6 6 0.004928516 0.000549202 -0.003267049 7 1 -0.000680133 0.000163257 0.000369857 8 1 -0.000680566 -0.000163195 0.000370011 9 1 0.000561207 -0.000055736 -0.000377630 10 1 -0.002060432 0.000010680 -0.000087141 11 1 -0.002060670 -0.000010621 -0.000086607 12 1 0.000560689 0.000055995 -0.000377280 13 1 0.000963489 0.000150268 0.001013346 14 1 0.000962572 -0.000150527 0.001012686 15 6 -0.003180188 0.000317690 0.003980488 16 6 -0.000870983 -0.000471387 0.004539411 17 6 -0.000870180 0.000470304 0.004540411 18 6 -0.003180902 -0.000319362 0.003983461 19 1 0.000226271 -0.000485890 0.000188285 20 1 0.000226537 0.000485525 0.000188433 21 8 0.000605084 0.000740517 -0.002549740 22 8 0.000603963 -0.000742492 -0.002549811 23 8 -0.000338197 -0.000001096 -0.007640086 ------------------------------------------------------------------- Cartesian Forces: Max 0.007640086 RMS 0.002107423 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25593 NET REACTION COORDINATE UP TO THIS POINT = 4.39592 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.457936 0.762154 -0.523688 2 6 0 -2.457982 -0.762002 -0.523737 3 6 0 -1.147342 -1.286569 0.074982 4 6 0 -0.936753 -0.672005 1.431771 5 6 0 -0.936687 0.671977 1.431791 6 6 0 -1.147251 1.286612 0.075029 7 1 0 -2.564767 1.150597 -1.569012 8 1 0 -2.564803 -1.150370 -1.569090 9 1 0 -1.142884 -2.404190 0.113961 10 1 0 -0.772937 -1.317147 2.300324 11 1 0 -0.772800 1.317076 2.300363 12 1 0 -1.142725 2.404231 0.114058 13 1 0 -3.320445 -1.154010 0.072189 14 1 0 -3.320356 1.154175 0.072292 15 6 0 1.337402 1.141232 -0.218164 16 6 0 -0.002282 0.775016 -0.820439 17 6 0 -0.002326 -0.775001 -0.820452 18 6 0 1.337340 -1.141282 -0.218180 19 1 0 -0.092658 1.194824 -1.852741 20 1 0 -0.092711 -1.194784 -1.852765 21 8 0 1.874013 -2.208650 0.028676 22 8 0 1.874122 2.208573 0.028710 23 8 0 2.058487 -0.000046 0.143810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524156 0.000000 3 C 2.504661 1.533432 0.000000 4 C 2.862626 2.479163 1.504299 0.000000 5 C 2.479159 2.862643 2.391905 1.343983 0.000000 6 C 1.533431 2.504666 2.573181 2.391911 1.504300 7 H 1.120269 2.182209 3.263677 3.870014 3.447396 8 H 2.182209 1.120269 2.175021 3.447397 3.870013 9 H 3.487361 2.198391 1.118309 2.186224 3.352909 10 H 3.890727 3.335098 2.256826 1.094270 2.176644 11 H 3.335099 3.890751 3.445515 2.176644 1.094271 12 H 2.198389 3.487364 3.691010 3.352912 2.186224 13 H 2.184188 1.119214 2.177145 2.786177 3.296218 14 H 1.119215 2.184187 3.267909 3.296162 2.786150 15 C 3.826439 4.256831 3.486273 3.343934 2.848514 16 C 2.473552 2.912201 2.522513 2.835412 2.440548 17 C 2.912204 2.473551 1.540962 2.440548 2.835380 18 C 4.256821 3.826446 2.506132 2.848519 3.343878 19 H 2.747385 3.345172 3.314481 3.871120 3.431313 20 H 3.345196 2.747384 2.199290 3.431309 3.871098 21 O 5.281720 4.600449 3.159266 3.497193 4.262251 22 O 4.600434 5.281726 4.620324 4.262315 3.497200 23 O 4.628669 4.628681 3.455028 3.328940 3.328901 6 7 8 9 10 6 C 0.000000 7 H 2.175022 0.000000 8 H 3.263657 2.300967 0.000000 9 H 3.691009 4.182183 2.535069 0.000000 10 H 3.445520 4.926680 4.267430 2.469556 0.000000 11 H 2.256824 4.267426 4.926686 4.331875 2.634224 12 H 1.118310 2.535060 4.182162 4.808421 4.331877 13 H 3.267937 2.928447 1.806877 2.511267 3.388362 14 H 2.177139 1.806877 2.928467 4.171939 4.190573 15 C 2.506112 4.129383 4.722673 4.339601 4.103650 16 C 1.540957 2.695877 3.291519 3.504487 3.835391 17 C 2.522496 3.291561 2.695857 2.197330 3.259910 18 C 3.486235 4.722700 4.129378 2.802993 3.290451 19 H 2.199293 2.488731 3.419341 4.233650 4.901095 20 H 3.314478 3.419413 2.488711 2.536442 4.210205 21 O 4.620286 5.791366 4.834863 3.024431 3.600210 22 O 3.159249 4.834849 5.791331 5.512456 4.959622 23 O 3.454993 5.062827 5.062813 4.003696 3.795033 11 12 13 14 15 11 H 0.000000 12 H 2.469550 0.000000 13 H 4.190647 4.171966 0.000000 14 H 3.388345 2.511267 2.308185 0.000000 15 C 3.290418 2.802957 5.200767 4.666824 0.000000 16 C 3.259898 2.197325 3.940575 3.456927 1.513804 17 C 3.835350 3.504474 3.456931 3.940563 2.414450 18 C 4.103569 4.339559 4.666845 5.200734 2.282514 19 H 4.210204 2.536455 4.431815 3.758383 2.172507 20 H 4.901064 4.233654 3.758374 4.431833 3.189688 21 O 4.959529 5.512410 5.300618 6.188051 3.401557 22 O 3.600190 3.024389 6.188083 5.300590 1.219931 23 O 3.794960 4.003647 5.501788 5.501754 1.397678 16 17 18 19 20 16 C 0.000000 17 C 1.550017 0.000000 18 C 2.414436 1.513803 0.000000 19 H 1.118058 2.225756 3.189683 0.000000 20 H 2.225755 1.118059 2.172505 2.389608 0.000000 21 O 3.625430 2.509386 1.219930 4.357885 2.904436 22 O 2.509389 3.625444 3.401561 2.904440 4.357891 23 O 2.403595 2.403603 1.397680 3.168810 3.168811 21 22 23 21 O 0.000000 22 O 4.417223 0.000000 23 O 2.219283 2.219287 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): 1.3100958 0.9086389 0.6741638 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.0442814430 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.158294910449 A.U. after 12 cycles Convg = 0.5382D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.04D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.07D-02 Max=1.83D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.21D-03 Max=2.89D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.22D-04 Max=4.23D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.34D-04 Max=1.87D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.08D-05 Max=3.88D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.96D-06 Max=5.44D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.42D-07 Max=5.04D-06 LinEq1: Iter= 8 NonCon= 9 RMS=9.15D-08 Max=5.99D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.10D-08 Max=7.25D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.17D-09 Max=6.13D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.69 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001157182 0.000178651 0.001020889 2 6 0.001158330 -0.000178366 0.001021165 3 6 0.001350218 -0.000844681 -0.000484556 4 6 -0.003891642 -0.000235547 0.000166287 5 6 -0.003893928 0.000237024 0.000167862 6 6 0.001348146 0.000845917 -0.000482951 7 1 -0.000240531 0.000042747 0.000262358 8 1 -0.000240664 -0.000042734 0.000262557 9 1 0.000210047 -0.000061394 -0.000090745 10 1 -0.001141435 0.000220633 -0.000172887 11 1 -0.001141858 -0.000220624 -0.000172721 12 1 0.000209848 0.000061487 -0.000090630 13 1 0.000359043 0.000130558 0.000348437 14 1 0.000358579 -0.000130573 0.000348222 15 6 -0.000164202 0.000197175 0.001341398 16 6 0.000643128 -0.000185315 0.001077018 17 6 0.000644767 0.000185673 0.001076098 18 6 -0.000163754 -0.000198336 0.001342555 19 1 0.000163572 -0.000094567 0.000062237 20 1 0.000163857 0.000094598 0.000062163 21 8 0.000707455 -0.000165919 -0.001395714 22 8 0.000706881 0.000164223 -0.001396183 23 8 0.001696961 -0.000000629 -0.004272861 ------------------------------------------------------------------- Cartesian Forces: Max 0.004272861 RMS 0.001060679 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25233 NET REACTION COORDINATE UP TO THIS POINT = 4.64825 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.455165 0.762570 -0.520424 2 6 0 -2.455207 -0.762417 -0.520471 3 6 0 -1.143951 -1.288756 0.074426 4 6 0 -0.954061 -0.672083 1.433187 5 6 0 -0.954004 0.672059 1.433212 6 6 0 -1.143868 1.288803 0.074478 7 1 0 -2.572001 1.152526 -1.563491 8 1 0 -2.572040 -1.152301 -1.563565 9 1 0 -1.136202 -2.406387 0.112052 10 1 0 -0.818221 -1.316296 2.306911 11 1 0 -0.818104 1.316228 2.306959 12 1 0 -1.136050 2.406432 0.112153 13 1 0 -3.312934 -1.151246 0.084674 14 1 0 -3.312856 1.151410 0.084766 15 6 0 1.339497 1.141606 -0.216046 16 6 0 0.000314 0.774633 -0.816070 17 6 0 0.000275 -0.774617 -0.816086 18 6 0 1.339437 -1.141660 -0.216061 19 1 0 -0.087340 1.192553 -1.849787 20 1 0 -0.087383 -1.192509 -1.849815 21 8 0 1.877002 -2.209717 0.025014 22 8 0 1.877110 2.209635 0.025046 23 8 0 2.066360 -0.000048 0.131977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524987 0.000000 3 C 2.506207 1.533079 0.000000 4 C 2.850989 2.465438 1.504186 0.000000 5 C 2.465435 2.851001 2.393152 1.344142 0.000000 6 C 1.533079 2.506208 2.577559 2.393154 1.504186 7 H 1.119689 2.183698 3.268327 3.863548 3.439329 8 H 2.183698 1.119689 2.177401 3.439330 3.863548 9 H 3.490270 2.200568 1.118291 2.187781 3.354921 10 H 3.872350 3.313698 2.256290 1.094009 2.176084 11 H 3.313699 3.872368 3.446204 2.176084 1.094010 12 H 2.200568 3.490271 3.695389 3.354922 2.187781 13 H 2.182798 1.119413 2.173362 2.759052 3.272239 14 H 1.119413 2.182797 3.264762 3.272198 2.759034 15 C 3.825673 4.256495 3.486910 3.357058 2.863681 16 C 2.473243 2.911956 2.521884 2.839537 2.445508 17 C 2.911966 2.473243 1.538377 2.445506 2.839518 18 C 4.256494 3.825679 2.504643 2.863678 3.357015 19 H 2.749306 3.346010 3.312992 3.873756 3.435127 20 H 3.346043 2.749313 2.197340 3.435123 3.873746 21 O 5.282014 4.600030 3.158602 3.515990 4.278113 22 O 4.600015 5.282012 4.622552 4.278163 3.516002 23 O 4.631566 4.631573 3.459795 3.356743 3.356716 6 7 8 9 10 6 C 0.000000 7 H 2.177402 0.000000 8 H 3.268310 2.304827 0.000000 9 H 3.695389 4.187460 2.538121 0.000000 10 H 3.446206 4.914350 4.252454 2.471198 0.000000 11 H 2.256290 4.252451 4.914355 4.333206 2.632524 12 H 1.118291 2.538113 4.187443 4.812819 4.333206 13 H 3.264781 2.927934 1.807102 2.512825 3.345022 14 H 2.173360 1.807102 2.927949 4.170910 4.153396 15 C 2.504630 4.137093 4.730532 4.338777 4.130658 16 C 1.538375 2.705226 3.299823 3.503137 3.846426 17 C 2.521878 3.299863 2.705213 2.194469 3.273601 18 C 3.486885 4.730561 4.137093 2.799282 3.324361 19 H 2.197342 2.501421 3.428410 4.230992 4.909852 20 H 3.313000 3.428483 2.501415 2.534253 4.222300 21 O 4.622526 5.798418 4.841043 3.020870 3.642731 22 O 3.158588 4.841024 5.798382 5.513191 4.990381 23 O 3.459770 5.071236 5.071224 4.005905 3.844952 11 12 13 14 15 11 H 0.000000 12 H 2.471196 0.000000 13 H 4.153451 4.170930 0.000000 14 H 3.345011 2.512831 2.302656 0.000000 15 C 3.324348 2.799255 5.195451 4.662078 0.000000 16 C 3.273598 2.194467 3.936745 3.454065 1.512649 17 C 3.846400 3.503131 3.454067 3.936744 2.413601 18 C 4.130597 4.338746 4.662091 5.195431 2.283266 19 H 4.222303 2.534265 4.431703 3.761402 2.169692 20 H 4.909835 4.231004 3.761400 4.431730 3.186421 21 O 4.990307 5.513157 5.297109 6.183476 3.402702 22 O 3.642730 3.020835 6.183497 5.297089 1.219770 23 O 3.844901 4.005866 5.501300 5.501278 1.397434 16 17 18 19 20 16 C 0.000000 17 C 1.549249 0.000000 18 C 2.413595 1.512649 0.000000 19 H 1.118441 2.223954 3.186425 0.000000 20 H 2.223953 1.118442 2.169690 2.385062 0.000000 21 O 3.624324 2.507801 1.219770 4.353040 2.899742 22 O 2.507801 3.624330 3.402705 2.899744 4.353035 23 O 2.401555 2.401560 1.397436 3.160397 3.160391 21 22 23 21 O 0.000000 22 O 4.419351 0.000000 23 O 2.220346 2.220348 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): 1.3098411 0.9067784 0.6726475 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.9045589387 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.158890096673 A.U. after 12 cycles Convg = 0.3150D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.04D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.07D-02 Max=1.80D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.19D-03 Max=2.88D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.16D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.32D-04 Max=1.88D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.99D-05 Max=3.66D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.82D-06 Max=5.47D-05 LinEq1: Iter= 7 NonCon= 44 RMS=7.31D-07 Max=4.89D-06 LinEq1: Iter= 8 NonCon= 9 RMS=9.09D-08 Max=5.71D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.10D-08 Max=7.17D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.16D-09 Max=6.18D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000167531 0.000067096 0.000276555 2 6 0.000168001 -0.000067002 0.000276849 3 6 0.000263783 -0.000177935 0.000236047 4 6 -0.002984484 -0.000131459 0.000629593 5 6 -0.002985968 0.000132241 0.000630229 6 6 0.000262791 0.000178416 0.000236589 7 1 -0.000053017 0.000005614 0.000068117 8 1 -0.000053046 -0.000005629 0.000068208 9 1 0.000054707 -0.000007315 0.000004601 10 1 -0.000609552 0.000134004 -0.000105282 11 1 -0.000609886 -0.000134071 -0.000105355 12 1 0.000054621 0.000007350 0.000004631 13 1 0.000068616 0.000025735 0.000072106 14 1 0.000068462 -0.000025726 0.000072020 15 6 0.000747308 0.000018188 0.000008638 16 6 0.000414078 -0.000057062 0.000855167 17 6 0.000414670 0.000057316 0.000854542 18 6 0.000747626 -0.000018693 0.000008551 19 1 0.000044109 -0.000022347 0.000059042 20 1 0.000044195 0.000022423 0.000058981 21 8 0.000838585 -0.000218811 -0.000775962 22 8 0.000838605 0.000217988 -0.000776379 23 8 0.002098265 -0.000000319 -0.002657489 ------------------------------------------------------------------- Cartesian Forces: Max 0.002985968 RMS 0.000733672 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25341 NET REACTION COORDINATE UP TO THIS POINT = 4.90166 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.454585 0.762802 -0.520458 2 6 0 -2.454625 -0.762649 -0.520503 3 6 0 -1.143861 -1.289266 0.076587 4 6 0 -0.971950 -0.672089 1.437279 5 6 0 -0.971902 0.672069 1.437306 6 6 0 -1.143783 1.289315 0.076641 7 1 0 -2.572561 1.153199 -1.562935 8 1 0 -2.572602 -1.152976 -1.563006 9 1 0 -1.134439 -2.406876 0.113635 10 1 0 -0.855199 -1.315955 2.313751 11 1 0 -0.855100 1.315891 2.313803 12 1 0 -1.134292 2.406922 0.113737 13 1 0 -3.311871 -1.150604 0.086009 14 1 0 -3.311800 1.150767 0.086093 15 6 0 1.344283 1.141712 -0.216817 16 6 0 0.002247 0.774378 -0.809684 17 6 0 0.002210 -0.774360 -0.809704 18 6 0 1.344224 -1.141769 -0.216833 19 1 0 -0.085871 1.190972 -1.844363 20 1 0 -0.085911 -1.190923 -1.844395 21 8 0 1.881734 -2.210459 0.021438 22 8 0 1.881842 2.210374 0.021469 23 8 0 2.076850 -0.000049 0.119386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525451 0.000000 3 C 2.507079 1.533606 0.000000 4 C 2.844267 2.457527 1.503976 0.000000 5 C 2.457524 2.844275 2.393316 1.344158 0.000000 6 C 1.533605 2.507078 2.578581 2.393317 1.503976 7 H 1.119413 2.184272 3.270299 3.859393 3.434391 8 H 2.184272 1.119413 2.179023 3.434392 3.859392 9 H 3.491664 2.201932 1.118263 2.188132 3.355357 10 H 3.861607 3.301107 2.255867 1.093799 2.175779 11 H 3.301105 3.861619 3.446065 2.175779 1.093800 12 H 2.201932 3.491664 3.696387 3.355358 2.188132 13 H 2.182628 1.119480 2.172461 2.744110 3.259386 14 H 1.119481 2.182628 3.264017 3.259356 2.744094 15 C 3.829774 4.260342 3.490931 3.375033 2.884683 16 C 2.473825 2.912439 2.521442 2.844323 2.451203 17 C 2.912452 2.473826 1.537569 2.451200 2.844311 18 C 4.260345 3.829779 2.509665 2.884675 3.375000 19 H 2.747156 3.343686 3.310736 3.876249 3.438555 20 H 3.343721 2.747165 2.195246 3.438552 3.876246 21 O 5.285603 4.603680 3.163204 3.537613 4.296148 22 O 4.603668 5.285598 4.626597 4.296190 3.537631 23 O 4.639531 4.639535 3.469422 3.388756 3.388738 6 7 8 9 10 6 C 0.000000 7 H 2.179024 0.000000 8 H 3.270283 2.306175 0.000000 9 H 3.696387 4.189655 2.540020 0.000000 10 H 3.446066 4.906602 4.243262 2.471557 0.000000 11 H 2.255867 4.243258 4.906605 4.333332 2.631847 12 H 1.118263 2.540013 4.189639 4.813798 4.333332 13 H 3.264031 2.927986 1.807145 2.513999 3.320454 14 H 2.172460 1.807145 2.927998 4.171148 4.133045 15 C 2.509656 4.141718 4.734956 4.341168 4.157117 16 C 1.537569 2.709341 3.303337 3.502135 3.854938 17 C 2.521441 3.303376 2.709331 2.193087 3.283967 18 C 3.490913 4.734984 4.141719 2.802406 3.357329 19 H 2.195247 2.502850 3.428861 4.228210 4.915939 20 H 3.310748 3.428929 2.502849 2.532160 4.230557 21 O 4.626577 5.802170 4.844568 3.023968 3.680439 22 O 3.163195 4.844550 5.802134 5.515927 5.018062 23 O 3.469404 5.077126 5.077114 4.013132 3.891498 11 12 13 14 15 11 H 0.000000 12 H 2.471556 0.000000 13 H 4.133085 4.171164 0.000000 14 H 3.320441 2.514006 2.301371 0.000000 15 C 3.357329 2.802384 5.198672 4.665934 0.000000 16 C 3.283969 2.193086 3.935886 3.453548 1.512443 17 C 3.854923 3.502134 3.453548 3.935890 2.413298 18 C 4.157071 4.341144 4.665942 5.198658 2.283481 19 H 4.230563 2.532169 4.429040 3.759640 2.167181 20 H 4.915932 4.228224 3.759642 4.429069 3.183654 21 O 5.018002 5.515899 5.301037 6.186664 3.403333 22 O 3.680455 3.023940 6.186679 5.301025 1.219750 23 O 3.891465 4.013101 5.510282 5.510266 1.397607 16 17 18 19 20 16 C 0.000000 17 C 1.548739 0.000000 18 C 2.413295 1.512444 0.000000 19 H 1.118873 2.222793 3.183662 0.000000 20 H 2.222793 1.118873 2.167179 2.381895 0.000000 21 O 3.623878 2.507147 1.219749 4.349990 2.896967 22 O 2.507145 3.623880 3.403334 2.896965 4.349980 23 O 2.401434 2.401436 1.397608 3.154711 3.154703 21 22 23 21 O 0.000000 22 O 4.420834 0.000000 23 O 2.221166 2.221168 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): 1.3093974 0.9028114 0.6703346 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.6072507629 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159298318867 A.U. after 11 cycles Convg = 0.7250D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.06D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.06D-02 Max=1.76D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.17D-03 Max=2.85D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.18D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.30D-04 Max=1.86D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.94D-05 Max=3.50D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.75D-06 Max=5.44D-05 LinEq1: Iter= 7 NonCon= 44 RMS=7.28D-07 Max=4.83D-06 LinEq1: Iter= 8 NonCon= 9 RMS=9.07D-08 Max=5.62D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.10D-08 Max=7.18D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.16D-09 Max=6.23D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.68 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041980 0.000020033 -0.000207289 2 6 0.000042181 -0.000020122 -0.000207037 3 6 -0.000126536 -0.000004631 0.000441942 4 6 -0.002085518 -0.000061623 0.000635562 5 6 -0.002086251 0.000062015 0.000635773 6 6 -0.000127022 0.000004806 0.000442075 7 1 0.000023412 0.000004727 -0.000016541 8 1 0.000023399 -0.000004763 -0.000016502 9 1 -0.000000535 0.000002728 0.000032430 10 1 -0.000351598 0.000058799 -0.000027631 11 1 -0.000351767 -0.000058841 -0.000027707 12 1 -0.000000588 -0.000002716 0.000032435 13 1 -0.000009727 0.000002314 -0.000031743 14 1 -0.000009775 -0.000002317 -0.000031803 15 6 0.000617895 -0.000011688 -0.000113073 16 6 0.000173314 -0.000027195 0.000917242 17 6 0.000173471 0.000027388 0.000916916 18 6 0.000617949 0.000011527 -0.000113305 19 1 0.000003265 -0.000016440 0.000066625 20 1 0.000003274 0.000016486 0.000066592 21 8 0.000882765 -0.000055137 -0.000607620 22 8 0.000883029 0.000054801 -0.000607748 23 8 0.001663384 -0.000000151 -0.002179592 ------------------------------------------------------------------- Cartesian Forces: Max 0.002179592 RMS 0.000573021 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25688 NET REACTION COORDINATE UP TO THIS POINT = 5.15854 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.454136 0.762931 -0.523317 2 6 0 -2.454175 -0.762779 -0.523360 3 6 0 -1.145670 -1.289354 0.080452 4 6 0 -0.988461 -0.672071 1.442601 5 6 0 -0.988417 0.672053 1.442628 6 6 0 -1.145596 1.289403 0.080506 7 1 0 -2.567933 1.153513 -1.566087 8 1 0 -2.567975 -1.153295 -1.566155 9 1 0 -1.135645 -2.406935 0.117470 10 1 0 -0.885107 -1.315840 2.320710 11 1 0 -0.885019 1.315779 2.320765 12 1 0 -1.135503 2.406982 0.117572 13 1 0 -3.313822 -1.150520 0.079911 14 1 0 -3.313754 1.150682 0.079990 15 6 0 1.348854 1.141838 -0.217730 16 6 0 0.003085 0.774274 -0.801461 17 6 0 0.003049 -0.774254 -0.801483 18 6 0 1.348796 -1.141895 -0.217748 19 1 0 -0.086380 1.189279 -1.837162 20 1 0 -0.086420 -1.189226 -1.837198 21 8 0 1.887707 -2.210558 0.017494 22 8 0 1.887818 2.210471 0.017525 23 8 0 2.087252 -0.000050 0.105712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525710 0.000000 3 C 2.507687 1.534293 0.000000 4 C 2.841174 2.453884 1.503729 0.000000 5 C 2.453881 2.841179 2.393193 1.344125 0.000000 6 C 1.534292 2.507685 2.578757 2.393193 1.503730 7 H 1.119318 2.184581 3.271318 3.857420 3.432061 8 H 2.184580 1.119318 2.180086 3.432062 3.857418 9 H 3.492431 2.202824 1.118239 2.188010 3.355278 10 H 3.856376 3.294934 2.255516 1.093708 2.175643 11 H 3.294931 3.856384 3.445817 2.175643 1.093708 12 H 2.202824 3.492430 3.696536 3.355278 2.188009 13 H 2.182714 1.119497 2.172592 2.737360 3.253656 14 H 1.119497 2.182714 3.264102 3.253633 2.737346 15 C 3.834017 4.264270 3.496034 3.392640 2.905223 16 C 2.472939 2.911700 2.521105 2.847963 2.455496 17 C 2.911713 2.472940 1.537106 2.455493 2.847955 18 C 4.264273 3.834021 2.516551 2.905213 3.392613 19 H 2.741210 3.338122 3.308015 3.877528 3.440672 20 H 3.338155 2.741220 2.193038 3.440669 3.877527 21 O 5.290153 4.608744 3.170798 3.559524 4.314226 22 O 4.608736 5.290148 4.631931 4.314264 3.559547 23 O 4.647797 4.647799 3.480622 3.420364 3.420351 6 7 8 9 10 6 C 0.000000 7 H 2.180087 0.000000 8 H 3.271304 2.306807 0.000000 9 H 3.696536 4.190775 2.541215 0.000000 10 H 3.445818 4.902734 4.238654 2.471341 0.000000 11 H 2.255516 4.238649 4.902735 4.333119 2.631619 12 H 1.118239 2.541210 4.190761 4.813916 4.333119 13 H 3.264112 2.928178 1.807160 2.514844 3.308650 14 H 2.172591 1.807160 2.928188 4.171594 4.123455 15 C 2.516545 4.142394 4.735761 4.344983 4.180244 16 C 1.537105 2.708987 3.303124 3.501604 3.860753 17 C 2.521106 3.303158 2.708978 2.192429 3.290931 18 C 3.496020 4.735787 4.142394 2.808050 3.385905 19 H 2.193038 2.496571 3.423363 4.225435 4.919501 20 H 3.308027 3.423424 2.496572 2.530694 4.235815 21 O 4.631914 5.803226 4.845498 3.031373 3.714004 22 O 3.170793 4.845482 5.803193 5.520123 5.042683 23 O 3.480607 5.079012 5.079001 4.022474 3.933502 11 12 13 14 15 11 H 0.000000 12 H 2.471341 0.000000 13 H 4.123486 4.171607 0.000000 14 H 3.308637 2.514851 2.301202 0.000000 15 C 3.385912 2.808033 5.204233 4.672112 0.000000 16 C 3.290935 2.192428 3.934910 3.452544 1.512263 17 C 3.860743 3.501604 3.452545 3.934915 2.413165 18 C 4.180208 4.344964 4.672117 5.204222 2.283732 19 H 4.235822 2.530701 4.423371 3.754052 2.164419 20 H 4.919498 4.225448 3.754054 4.423399 3.180652 21 O 5.042630 5.520099 5.308811 6.193306 3.403564 22 O 3.714029 3.031352 6.193319 5.308804 1.219756 23 O 3.933479 4.022448 5.522304 5.522292 1.397767 16 17 18 19 20 16 C 0.000000 17 C 1.548528 0.000000 18 C 2.413164 1.512264 0.000000 19 H 1.119335 2.221732 3.180661 0.000000 20 H 2.221732 1.119335 2.164418 2.378505 0.000000 21 O 3.623769 2.507115 1.219756 4.346913 2.894854 22 O 2.507113 3.623770 3.403565 2.894849 4.346901 23 O 2.401310 2.401311 1.397767 3.148640 3.148632 21 22 23 21 O 0.000000 22 O 4.421029 0.000000 23 O 2.221249 2.221250 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): 1.3090221 0.8984081 0.6679675 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.2940092989 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159612377843 A.U. after 11 cycles Convg = 0.9207D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.06D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.06D-02 Max=1.72D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.15D-03 Max=2.82D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.20D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.28D-04 Max=1.85D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.90D-05 Max=3.46D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.69D-06 Max=5.42D-05 LinEq1: Iter= 7 NonCon= 44 RMS=7.24D-07 Max=4.90D-06 LinEq1: Iter= 8 NonCon= 7 RMS=9.05D-08 Max=5.52D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.10D-08 Max=7.19D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.16D-09 Max=6.26D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063296 0.000012191 -0.000347662 2 6 0.000063366 -0.000012349 -0.000347459 3 6 -0.000225123 0.000008831 0.000445614 4 6 -0.001490956 -0.000031031 0.000534438 5 6 -0.001491276 0.000031252 0.000534482 6 6 -0.000225378 -0.000008768 0.000445612 7 1 0.000051295 0.000000399 -0.000028318 8 1 0.000051278 -0.000000441 -0.000028296 9 1 -0.000016441 0.000002323 0.000037290 10 1 -0.000222825 0.000028572 0.000004357 11 1 -0.000222896 -0.000028581 0.000004318 12 1 -0.000016477 -0.000002318 0.000037285 13 1 -0.000016793 0.000000796 -0.000069353 14 1 -0.000016809 -0.000000803 -0.000069406 15 6 0.000437753 -0.000014236 -0.000063036 16 6 0.000059415 -0.000010580 0.000835814 17 6 0.000059446 0.000010732 0.000835654 18 6 0.000437724 0.000014210 -0.000063209 19 1 -0.000006616 -0.000013432 0.000062185 20 1 -0.000006621 0.000013463 0.000062170 21 8 0.000782038 0.000024019 -0.000524210 22 8 0.000782315 -0.000024186 -0.000524168 23 8 0.001170284 -0.000000063 -0.001774103 ------------------------------------------------------------------- Cartesian Forces: Max 0.001774103 RMS 0.000450209 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25821 NET REACTION COORDINATE UP TO THIS POINT = 5.41676 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.453359 0.763021 -0.527556 2 6 0 -2.453397 -0.762871 -0.527597 3 6 0 -1.148258 -1.289422 0.085145 4 6 0 -1.003986 -0.672046 1.448392 5 6 0 -1.003945 0.672031 1.448420 6 6 0 -1.148186 1.289472 0.085199 7 1 0 -2.560397 1.153639 -1.571005 8 1 0 -2.560441 -1.153426 -1.571069 9 1 0 -1.138126 -2.406968 0.122430 10 1 0 -0.911241 -1.315730 2.327715 11 1 0 -0.911159 1.315672 2.327769 12 1 0 -1.137989 2.407016 0.122531 13 1 0 -3.316873 -1.150602 0.070141 14 1 0 -3.316807 1.150764 0.070214 15 6 0 1.352966 1.142004 -0.218424 16 6 0 0.003320 0.774266 -0.792373 17 6 0 0.003284 -0.774245 -0.792396 18 6 0 1.352908 -1.142061 -0.218444 19 1 0 -0.087707 1.187520 -1.829148 20 1 0 -0.087749 -1.187464 -1.829184 21 8 0 1.894228 -2.210330 0.013085 22 8 0 1.894340 2.210243 0.013117 23 8 0 2.096912 -0.000050 0.091897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525892 0.000000 3 C 2.508230 1.534959 0.000000 4 C 2.839802 2.452260 1.503466 0.000000 5 C 2.452257 2.839806 2.393040 1.344077 0.000000 6 C 1.534958 2.508228 2.578894 2.393041 1.503466 7 H 1.119296 2.184755 3.271928 3.856462 3.430950 8 H 2.184755 1.119296 2.180780 3.430951 3.856460 9 H 3.493015 2.203527 1.118213 2.187721 3.355069 10 H 3.853818 3.291916 2.255214 1.093681 2.175534 11 H 3.291913 3.853824 3.445591 2.175534 1.093681 12 H 2.203527 3.493014 3.696641 3.355069 2.187721 13 H 2.182854 1.119471 2.173105 2.734600 3.251350 14 H 1.119471 2.182854 3.264557 3.251331 2.734588 15 C 3.837617 4.267615 3.501444 3.409440 2.924769 16 C 2.470936 2.910044 2.520908 2.850879 2.458899 17 C 2.910056 2.470937 1.536729 2.458896 2.850873 18 C 4.267618 3.837619 2.523829 2.924758 3.409416 19 H 2.733248 3.330848 3.305227 3.878121 3.442044 20 H 3.330877 2.733258 2.190829 3.442042 3.878121 21 O 5.294773 4.614035 3.179620 3.581350 4.332158 22 O 4.614030 5.294771 4.637914 4.332194 3.581375 23 O 4.655209 4.655211 3.491942 3.450685 3.450675 6 7 8 9 10 6 C 0.000000 7 H 2.180780 0.000000 8 H 3.271917 2.307065 0.000000 9 H 3.696641 4.191479 2.542103 0.000000 10 H 3.445591 4.900767 4.236357 2.470943 0.000000 11 H 2.255214 4.236352 4.900767 4.332792 2.631403 12 H 1.118214 2.542098 4.191467 4.813984 4.332792 13 H 3.264566 2.928334 1.807142 2.515577 3.303177 14 H 2.173105 1.807142 2.928342 4.172150 4.119060 15 C 2.523826 4.140534 4.734280 4.349359 4.201180 16 C 1.536729 2.706074 3.300793 3.501430 3.865159 17 C 2.520910 3.300822 2.706067 2.192147 3.296157 18 C 3.501432 4.734302 4.140535 2.814505 3.411664 19 H 2.190829 2.486358 3.414827 4.222840 4.921786 20 H 3.305239 3.414880 2.486361 2.529680 4.239623 21 O 4.637898 5.802526 4.844654 3.040690 3.745460 22 O 3.179620 4.844640 5.802499 5.525074 5.065682 23 O 3.491930 5.078067 5.078058 4.032327 3.972264 11 12 13 14 15 11 H 0.000000 12 H 2.470942 0.000000 13 H 4.119084 4.172160 0.000000 14 H 3.303165 2.515583 2.301365 0.000000 15 C 3.411675 2.814491 5.210250 4.678694 0.000000 16 C 3.296161 2.192147 3.933538 3.450949 1.512016 17 C 3.865151 3.501431 3.450950 3.933543 2.413109 18 C 4.201149 4.349342 4.678697 5.210241 2.284066 19 H 4.239629 2.529686 4.416063 3.746466 2.161491 20 H 4.921784 4.222852 3.746470 4.416089 3.177519 21 O 5.065634 5.525052 5.318068 6.201218 3.403631 22 O 3.745490 3.040676 6.201231 5.318065 1.219767 23 O 3.972246 4.032306 5.534737 5.534727 1.397871 16 17 18 19 20 16 C 0.000000 17 C 1.548511 0.000000 18 C 2.413109 1.512017 0.000000 19 H 1.119807 2.220733 3.177529 0.000000 20 H 2.220733 1.119807 2.161490 2.374984 0.000000 21 O 3.623825 2.507351 1.219767 4.343648 2.892827 22 O 2.507349 3.623826 3.403632 2.892821 4.343635 23 O 2.400964 2.400965 1.397871 3.142181 3.142173 21 22 23 21 O 0.000000 22 O 4.420573 0.000000 23 O 2.220953 2.220954 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): 1.3086436 0.8940515 0.6656968 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.9925026460 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159853539676 A.U. after 11 cycles Convg = 0.9922D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.07D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.05D-02 Max=1.69D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.13D-03 Max=2.79D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.21D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.28D-04 Max=1.87D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.86D-05 Max=3.47D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.62D-06 Max=5.39D-05 LinEq1: Iter= 7 NonCon= 44 RMS=7.20D-07 Max=5.21D-06 LinEq1: Iter= 8 NonCon= 7 RMS=9.02D-08 Max=5.48D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.10D-08 Max=7.20D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.16D-09 Max=6.26D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070805 0.000012784 -0.000314717 2 6 0.000070827 -0.000012924 -0.000314559 3 6 -0.000207266 0.000009920 0.000366555 4 6 -0.001071485 -0.000020111 0.000407488 5 6 -0.001071621 0.000020261 0.000407482 6 6 -0.000207411 -0.000009890 0.000366509 7 1 0.000050613 -0.000002865 -0.000017188 8 1 0.000050599 0.000002828 -0.000017177 9 1 -0.000016888 0.000002170 0.000031734 10 1 -0.000151625 0.000017789 0.000007979 11 1 -0.000151655 -0.000017783 0.000007959 12 1 -0.000016912 -0.000002167 0.000031725 13 1 -0.000006880 0.000002518 -0.000070438 14 1 -0.000006879 -0.000002524 -0.000070480 15 6 0.000316607 -0.000012894 -0.000030677 16 6 0.000027871 -0.000005691 0.000665932 17 6 0.000027865 0.000005792 0.000665855 18 6 0.000316565 0.000012897 -0.000030787 19 1 -0.000006658 -0.000010154 0.000050032 20 1 -0.000006666 0.000010173 0.000050026 21 8 0.000608371 0.000042641 -0.000441155 22 8 0.000608556 -0.000042737 -0.000441035 23 8 0.000773266 -0.000000032 -0.001311064 ------------------------------------------------------------------- Cartesian Forces: Max 0.001311064 RMS 0.000336309 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25873 NET REACTION COORDINATE UP TO THIS POINT = 5.67548 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.452320 0.763099 -0.532283 2 6 0 -2.452358 -0.762951 -0.532321 3 6 0 -1.151083 -1.289498 0.090181 4 6 0 -1.019203 -0.672020 1.454349 5 6 0 -1.019163 0.672006 1.454377 6 6 0 -1.151012 1.289548 0.090234 7 1 0 -2.551625 1.153693 -1.576501 8 1 0 -2.551672 -1.153486 -1.576560 9 1 0 -1.141013 -2.407006 0.127843 10 1 0 -0.936150 -1.315616 2.334704 11 1 0 -0.936072 1.315562 2.334758 12 1 0 -1.140879 2.407054 0.127942 13 1 0 -3.320160 -1.150737 0.058988 14 1 0 -3.320097 1.150899 0.059055 15 6 0 1.356876 1.142183 -0.218965 16 6 0 0.003374 0.774289 -0.782920 17 6 0 0.003337 -0.774267 -0.782944 18 6 0 1.356818 -1.142240 -0.218986 19 1 0 -0.089262 1.185736 -1.820787 20 1 0 -0.089306 -1.185677 -1.820825 21 8 0 1.901023 -2.210013 0.008080 22 8 0 1.901138 2.209925 0.008113 23 8 0 2.105894 -0.000050 0.078613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526050 0.000000 3 C 2.508752 1.535603 0.000000 4 C 2.839031 2.451339 1.503206 0.000000 5 C 2.451337 2.839034 2.392892 1.344026 0.000000 6 C 1.535603 2.508750 2.579047 2.392892 1.503206 7 H 1.119293 2.184877 3.272389 3.855852 3.430259 8 H 2.184877 1.119293 2.181324 3.430260 3.855851 9 H 3.493545 2.204168 1.118187 2.187381 3.354825 10 H 3.852200 3.290009 2.254942 1.093682 2.175433 11 H 3.290007 3.852205 3.445387 2.175433 1.093682 12 H 2.204169 3.493545 3.696759 3.354825 2.187381 13 H 2.183006 1.119422 2.173735 2.733241 3.250244 14 H 1.119422 2.183007 3.265138 3.250229 2.733232 15 C 3.840813 4.270596 3.506922 3.425940 2.943926 16 C 2.468476 2.908010 2.520772 2.853567 2.462019 17 C 2.908020 2.468477 1.536391 2.462016 2.853562 18 C 4.270597 3.840815 2.531173 2.943915 3.425919 19 H 2.724501 3.322912 3.302430 3.878474 3.443157 20 H 3.322937 2.724510 2.188628 3.443155 3.878475 21 O 5.299338 4.619302 3.188956 3.603449 4.350322 22 O 4.619299 5.299338 4.644217 4.350355 3.603475 23 O 4.661856 4.661857 3.502957 3.480003 3.479995 6 7 8 9 10 6 C 0.000000 7 H 2.181325 0.000000 8 H 3.272380 2.307180 0.000000 9 H 3.696759 4.192039 2.542884 0.000000 10 H 3.445388 4.899467 4.234878 2.470493 0.000000 11 H 2.254942 4.234874 4.899467 4.332434 2.631178 12 H 1.118187 2.542881 4.192030 4.814059 4.332434 13 H 3.265145 2.928458 1.807097 2.516274 3.299936 14 H 2.173735 1.807097 2.928465 4.172748 4.116489 15 C 2.531171 4.137562 4.731798 4.353902 4.221371 16 C 1.536391 2.702173 3.297642 3.501392 3.869107 17 C 2.520773 3.297665 2.702167 2.192009 3.300822 18 C 3.506911 4.731816 4.137563 2.821184 3.436437 19 H 2.188627 2.474658 3.405154 4.220323 4.923626 20 H 3.302440 3.405197 2.474662 2.528841 4.242929 21 O 4.644201 5.800991 4.842916 3.050759 3.776596 22 O 3.188959 4.842905 5.800969 5.530376 5.088484 23 O 3.502947 5.075727 5.075720 4.042061 4.009326 11 12 13 14 15 11 H 0.000000 12 H 2.470493 0.000000 13 H 4.116508 4.172756 0.000000 14 H 3.299926 2.516279 2.301635 0.000000 15 C 3.436448 2.821174 5.216264 4.685237 0.000000 16 C 3.300825 2.192009 3.931973 3.449088 1.511741 17 C 3.869100 3.501392 3.449089 3.931976 2.413072 18 C 4.221344 4.353887 4.685239 5.216256 2.284423 19 H 4.242935 2.528845 4.408101 3.738089 2.158482 20 H 4.923624 4.220334 3.738093 4.408123 3.174323 21 O 5.088440 5.530357 5.327797 6.209543 3.403654 22 O 3.776628 3.050752 6.209556 5.327797 1.219778 23 O 4.009312 4.042044 5.546758 5.546750 1.397954 16 17 18 19 20 16 C 0.000000 17 C 1.548556 0.000000 18 C 2.413072 1.511741 0.000000 19 H 1.120285 2.219753 3.174332 0.000000 20 H 2.219753 1.120285 2.158482 2.371413 0.000000 21 O 3.623923 2.507648 1.219778 4.340173 2.890600 22 O 2.507647 3.623923 3.403655 2.890594 4.340160 23 O 2.400507 2.400507 1.397955 3.135685 3.135678 21 22 23 21 O 0.000000 22 O 4.419938 0.000000 23 O 2.220559 2.220560 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): 1.3082403 0.8897704 0.6634856 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.6997011298 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.160025998059 A.U. after 11 cycles Convg = 0.9496D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.07D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.05D-02 Max=1.70D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.11D-03 Max=2.75D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.20D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.28D-04 Max=1.88D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.83D-05 Max=3.47D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.54D-06 Max=5.35D-05 LinEq1: Iter= 7 NonCon= 44 RMS=7.15D-07 Max=5.52D-06 LinEq1: Iter= 8 NonCon= 5 RMS=9.00D-08 Max=5.46D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.09D-08 Max=7.20D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.16D-09 Max=6.26D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059004 0.000012857 -0.000219135 2 6 0.000059010 -0.000012948 -0.000219021 3 6 -0.000152262 0.000011915 0.000259085 4 6 -0.000715759 -0.000017514 0.000270314 5 6 -0.000715840 0.000017636 0.000270291 6 6 -0.000152344 -0.000011895 0.000259025 7 1 0.000037610 -0.000004215 -0.000003462 8 1 0.000037598 0.000004186 -0.000003457 9 1 -0.000012440 0.000002312 0.000022345 10 1 -0.000099961 0.000014586 -0.000001083 11 1 -0.000099974 -0.000014577 -0.000001097 12 1 -0.000012454 -0.000002310 0.000022334 13 1 0.000003217 0.000003769 -0.000054840 14 1 0.000003224 -0.000003775 -0.000054873 15 6 0.000220835 -0.000009425 -0.000009855 16 6 0.000024388 -0.000004811 0.000463894 17 6 0.000024379 0.000004860 0.000463864 18 6 0.000220817 0.000009419 -0.000009942 19 1 -0.000003603 -0.000006768 0.000035143 20 1 -0.000003610 0.000006778 0.000035142 21 8 0.000415813 0.000041117 -0.000342484 22 8 0.000415903 -0.000041181 -0.000342344 23 8 0.000446447 -0.000000016 -0.000839846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000839846 RMS 0.000225442 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 5.93429 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.451129 0.763174 -0.537112 2 6 0 -2.451167 -0.763028 -0.537148 3 6 0 -1.153968 -1.289576 0.095347 4 6 0 -1.034456 -0.671993 1.460333 5 6 0 -1.034418 0.671982 1.460360 6 6 0 -1.153899 1.289627 0.095398 7 1 0 -2.542435 1.153732 -1.582072 8 1 0 -2.542485 -1.153532 -1.582127 9 1 0 -1.144003 -2.407044 0.133408 10 1 0 -0.960949 -1.315503 2.341610 11 1 0 -0.960874 1.315453 2.341662 12 1 0 -1.143873 2.407092 0.133505 13 1 0 -3.323394 -1.150882 0.047461 14 1 0 -3.323332 1.151044 0.047521 15 6 0 1.360721 1.142361 -0.219333 16 6 0 0.003431 0.774314 -0.773267 17 6 0 0.003394 -0.774291 -0.773291 18 6 0 1.360663 -1.142418 -0.219356 19 1 0 -0.090767 1.183942 -1.812235 20 1 0 -0.090813 -1.183882 -1.812273 21 8 0 1.908141 -2.209694 0.002189 22 8 0 1.908256 2.209604 0.002225 23 8 0 2.114179 -0.000051 0.066484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526202 0.000000 3 C 2.509266 1.536238 0.000000 4 C 2.838390 2.450569 1.502957 0.000000 5 C 2.450567 2.838392 2.392752 1.343975 0.000000 6 C 1.536238 2.509265 2.579203 2.392753 1.502957 7 H 1.119291 2.184986 3.272817 3.855321 3.429663 8 H 2.184986 1.119291 2.181835 3.429664 3.855320 9 H 3.494061 2.204793 1.118160 2.187037 3.354580 10 H 3.850789 3.288347 2.254690 1.093690 2.175339 11 H 3.288345 3.850793 3.445199 2.175338 1.093690 12 H 2.204793 3.494060 3.696880 3.354581 2.187037 13 H 2.183159 1.119365 2.174382 2.732175 3.249389 14 H 1.119365 2.183159 3.265740 3.249378 2.732168 15 C 3.843822 4.273407 3.512407 3.442387 2.962991 16 C 2.465919 2.905895 2.520656 2.856218 2.465094 17 C 2.905902 2.465920 1.536079 2.465092 2.856214 18 C 4.273407 3.843823 2.538516 2.962980 3.442369 19 H 2.715565 3.314820 3.299630 3.878756 3.444192 20 H 3.314839 2.715573 2.186432 3.444190 3.878756 21 O 5.303963 4.624640 3.198720 3.626236 4.369093 22 O 4.624639 5.303965 4.650823 4.369123 3.626261 23 O 4.667856 4.667857 3.513473 3.508308 3.508301 6 7 8 9 10 6 C 0.000000 7 H 2.181835 0.000000 8 H 3.272810 2.307264 0.000000 9 H 3.696880 4.192566 2.543640 0.000000 10 H 3.445199 4.898316 4.233580 2.470045 0.000000 11 H 2.254690 4.233577 4.898316 4.332079 2.630957 12 H 1.118160 2.543638 4.192559 4.814136 4.332079 13 H 3.265745 2.928569 1.807037 2.516958 3.297176 14 H 2.174382 1.807037 2.928574 4.173349 4.114311 15 C 2.538515 4.134225 4.728990 4.358479 4.241424 16 C 1.536079 2.698065 3.294318 3.501386 3.872960 17 C 2.520656 3.294336 2.698062 2.191918 3.305371 18 C 3.512398 4.729004 4.134226 2.827909 3.460980 19 H 2.186432 2.462634 3.395240 4.217821 4.925330 20 H 3.299638 3.395274 2.462638 2.528045 4.246081 21 O 4.650809 5.799150 4.840827 3.061331 3.808431 22 O 3.198724 4.840818 5.799134 5.535967 5.111892 23 O 3.513465 5.072771 5.072765 4.051400 4.045123 11 12 13 14 15 11 H 0.000000 12 H 2.470045 0.000000 13 H 4.114325 4.173356 0.000000 14 H 3.297169 2.516961 2.301926 0.000000 15 C 3.460991 2.827902 5.222172 4.691657 0.000000 16 C 3.305374 2.191918 3.930361 3.447169 1.511469 17 C 3.872955 3.501386 3.447169 3.930364 2.413040 18 C 4.241400 4.358467 4.691657 5.222165 2.284779 19 H 4.246086 2.528049 4.399971 3.729511 2.155432 20 H 4.925329 4.217829 3.729515 4.399989 3.171091 21 O 5.111853 5.535950 5.337798 6.218113 3.403676 22 O 3.808461 3.061328 6.218125 5.337801 1.219792 23 O 4.045113 4.051386 5.558055 5.558049 1.398032 16 17 18 19 20 16 C 0.000000 17 C 1.548605 0.000000 18 C 2.413040 1.511469 0.000000 19 H 1.120769 2.218772 3.171099 0.000000 20 H 2.218772 1.120769 2.155432 2.367824 0.000000 21 O 3.624025 2.507949 1.219792 4.336419 2.887971 22 O 2.507949 3.624025 3.403677 2.887966 4.336408 23 O 2.400016 2.400017 1.398032 3.129410 3.129404 21 22 23 21 O 0.000000 22 O 4.419298 0.000000 23 O 2.220159 2.220160 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): 1.3078296 0.8855235 0.6612879 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.4112033503 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.160131056406 A.U. after 11 cycles Convg = 0.8980D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.06D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.04D-02 Max=1.70D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.09D-03 Max=2.72D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.16D-04 Max=4.27D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.29D-04 Max=1.91D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.80D-05 Max=3.47D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.45D-06 Max=5.29D-05 LinEq1: Iter= 7 NonCon= 44 RMS=7.09D-07 Max=5.81D-06 LinEq1: Iter= 8 NonCon= 5 RMS=8.97D-08 Max=5.43D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.09D-08 Max=7.20D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.16D-09 Max=6.26D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.92 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037173 0.000011728 -0.000109812 2 6 0.000037175 -0.000011775 -0.000109738 3 6 -0.000089553 0.000014344 0.000145030 4 6 -0.000375629 -0.000017628 0.000132250 5 6 -0.000375666 0.000017728 0.000132223 6 6 -0.000089598 -0.000014327 0.000144968 7 1 0.000020919 -0.000004600 0.000008639 8 1 0.000020912 0.000004580 0.000008637 9 1 -0.000006974 0.000002477 0.000012016 10 1 -0.000052911 0.000013846 -0.000014081 11 1 -0.000052919 -0.000013838 -0.000014093 12 1 -0.000006982 -0.000002474 0.000012004 13 1 0.000011045 0.000004375 -0.000034025 14 1 0.000011057 -0.000004381 -0.000034049 15 6 0.000132452 -0.000000380 0.000005633 16 6 0.000024586 -0.000004006 0.000253060 17 6 0.000024581 0.000004015 0.000253049 18 6 0.000132450 0.000000359 0.000005572 19 1 -0.000000250 -0.000003396 0.000019464 20 1 -0.000000254 0.000003400 0.000019466 21 8 0.000215792 0.000039674 -0.000219733 22 8 0.000215805 -0.000039711 -0.000219595 23 8 0.000166791 -0.000000009 -0.000396883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396883 RMS 0.000117787 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25875 NET REACTION COORDINATE UP TO THIS POINT = 6.19304 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.449876 0.763246 -0.541894 2 6 0 -2.449914 -0.763103 -0.541925 3 6 0 -1.156888 -1.289653 0.100552 4 6 0 -1.049772 -0.671965 1.466262 5 6 0 -1.049736 0.671963 1.466286 6 6 0 -1.156821 1.289705 0.100598 7 1 0 -2.533183 1.153770 -1.587531 8 1 0 -2.533235 -1.153582 -1.587577 9 1 0 -1.147050 -2.407080 0.138999 10 1 0 -0.985792 -1.315389 2.348355 11 1 0 -0.985721 1.315351 2.348403 12 1 0 -1.146925 2.407130 0.139086 13 1 0 -3.326515 -1.151023 0.035950 14 1 0 -3.326455 1.151186 0.036000 15 6 0 1.364464 1.142537 -0.219317 16 6 0 0.003545 0.774334 -0.763475 17 6 0 0.003508 -0.774311 -0.763499 18 6 0 1.364406 -1.142596 -0.219344 19 1 0 -0.092062 1.182164 -1.803542 20 1 0 -0.092113 -1.182104 -1.803579 21 8 0 1.915957 -2.209407 -0.005658 22 8 0 1.916071 2.209315 -0.005611 23 8 0 2.121149 -0.000052 0.057415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526349 0.000000 3 C 2.509771 1.536863 0.000000 4 C 2.837748 2.449800 1.502723 0.000000 5 C 2.449799 2.837750 2.392623 1.343928 0.000000 6 C 1.536863 2.509771 2.579358 2.392623 1.502723 7 H 1.119288 2.185093 3.273244 3.854798 3.429074 8 H 2.185093 1.119288 2.182345 3.429075 3.854798 9 H 3.494558 2.205396 1.118132 2.186712 3.354350 10 H 3.849391 3.286699 2.254453 1.093699 2.175248 11 H 3.286698 3.849393 3.445022 2.175248 1.093699 12 H 2.205396 3.494558 3.696997 3.354350 2.186712 13 H 2.183306 1.119307 2.175011 2.731089 3.248516 14 H 1.119307 2.183306 3.266326 3.248510 2.731084 15 C 3.846702 4.276099 3.517823 3.458632 2.981788 16 C 2.463432 2.903836 2.520553 2.858844 2.468140 17 C 2.903840 2.463433 1.535799 2.468139 2.858841 18 C 4.276099 3.846702 2.545758 2.981781 3.458620 19 H 2.706758 3.306843 3.296863 3.878998 3.445174 20 H 3.306855 2.706763 2.184268 3.445173 3.878998 21 O 5.308928 4.630357 3.209299 3.650455 4.389105 22 O 4.630358 5.308929 4.658017 4.389124 3.650472 23 O 4.672908 4.672909 3.522848 3.534269 3.534266 6 7 8 9 10 6 C 0.000000 7 H 2.182345 0.000000 8 H 3.273240 2.307352 0.000000 9 H 3.696997 4.193080 2.544373 0.000000 10 H 3.445022 4.897180 4.232296 2.469625 0.000000 11 H 2.254453 4.232295 4.897180 4.331742 2.630741 12 H 1.118132 2.544372 4.193076 4.814210 4.331742 13 H 3.266328 2.928675 1.806970 2.517611 3.294422 14 H 2.175011 1.806970 2.928678 4.173927 4.112139 15 C 2.545758 4.130834 4.726136 4.363012 4.261226 16 C 1.535799 2.694073 3.291088 3.501389 3.876754 17 C 2.520553 3.291098 2.694071 2.191854 3.309852 18 C 3.517817 4.726144 4.130835 2.834563 3.485164 19 H 2.184268 2.450824 3.385509 4.215346 4.926944 20 H 3.296868 3.385530 2.450827 2.527265 4.249116 21 O 4.658008 5.797252 4.838652 3.072786 3.841978 22 O 3.209303 4.838647 5.797242 5.542087 5.136683 23 O 3.522843 5.069513 5.069510 4.059750 4.078187 11 12 13 14 15 11 H 0.000000 12 H 2.469625 0.000000 13 H 4.112147 4.173931 0.000000 14 H 3.294418 2.517613 2.302208 0.000000 15 C 3.485172 2.834559 5.227893 4.697870 0.000000 16 C 3.309854 2.191854 3.928788 3.445298 1.511219 17 C 3.876751 3.501389 3.445299 3.928790 2.413015 18 C 4.261212 4.363005 4.697870 5.227888 2.285133 19 H 4.249119 2.527268 4.391944 3.721045 2.152396 20 H 4.926944 4.215351 3.721047 4.391955 3.167880 21 O 5.136658 5.542076 5.348403 6.227215 3.403722 22 O 3.841998 3.072786 6.227223 5.348406 1.219818 23 O 4.078180 4.059742 5.567965 5.567962 1.398092 16 17 18 19 20 16 C 0.000000 17 C 1.548645 0.000000 18 C 2.413015 1.511219 0.000000 19 H 1.121252 2.217796 3.167885 0.000000 20 H 2.217796 1.121252 2.152396 2.364268 0.000000 21 O 3.624130 2.508244 1.219818 4.332122 2.884479 22 O 2.508243 3.624130 3.403722 2.884475 4.332115 23 O 2.399538 2.399538 1.398092 3.123956 3.123952 21 22 23 21 O 0.000000 22 O 4.418722 0.000000 23 O 2.219759 2.219760 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): 1.3074243 0.8812990 0.6590861 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1267728241 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.160170369541 A.U. after 11 cycles Convg = 0.8641D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.06D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.04D-02 Max=1.70D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.08D-03 Max=2.69D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.07D-04 Max=4.27D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.30D-04 Max=1.94D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.76D-05 Max=3.46D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.36D-06 Max=5.21D-05 LinEq1: Iter= 7 NonCon= 44 RMS=7.03D-07 Max=6.08D-06 LinEq1: Iter= 8 NonCon= 5 RMS=8.94D-08 Max=5.38D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.09D-08 Max=7.19D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.16D-09 Max=6.26D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.98 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011806 0.000010054 -0.000003159 2 6 0.000011808 -0.000010067 -0.000003124 3 6 -0.000026430 0.000016597 0.000031741 4 6 -0.000041854 -0.000018028 -0.000000505 5 6 -0.000041871 0.000018091 -0.000000527 6 6 -0.000026447 -0.000016585 0.000031694 7 1 0.000003885 -0.000004653 0.000019029 8 1 0.000003878 0.000004641 0.000019017 9 1 -0.000001386 0.000002587 0.000001767 10 1 -0.000007134 0.000013501 -0.000026891 11 1 -0.000007138 -0.000013500 -0.000026905 12 1 -0.000001385 -0.000002585 0.000001758 13 1 0.000017209 0.000004644 -0.000012614 14 1 0.000017230 -0.000004654 -0.000012636 15 6 0.000051270 0.000031025 0.000013853 16 6 0.000020629 -0.000000717 0.000041063 17 6 0.000020647 0.000000700 0.000041064 18 6 0.000051295 -0.000031100 0.000013836 19 1 0.000002310 -0.000000157 0.000003557 20 1 0.000002309 0.000000157 0.000003560 21 8 -0.000008237 0.000056502 -0.000048461 22 8 -0.000008216 -0.000056456 -0.000048341 23 8 -0.000044177 0.000000003 -0.000038775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056502 RMS 0.000023713 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 WARNING: Bulirsch-Stoer Method is not Converging PreDWI is cutting StpSiz in half! CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.450479 0.763211 -0.539497 2 6 0 -2.450517 -0.763066 -0.539531 3 6 0 -1.155419 -1.289612 0.097950 4 6 0 -1.042116 -0.671980 1.463278 5 6 0 -1.042079 0.671972 1.463304 6 6 0 -1.155350 1.289663 0.098000 7 1 0 -2.537785 1.153753 -1.584780 8 1 0 -2.537836 -1.153557 -1.584832 9 1 0 -1.145513 -2.407059 0.136207 10 1 0 -0.973386 -1.315450 2.344936 11 1 0 -0.973312 1.315404 2.344987 12 1 0 -1.145385 2.407108 0.136300 13 1 0 -3.324917 -1.150953 0.041702 14 1 0 -3.324856 1.151116 0.041759 15 6 0 1.362622 1.142448 -0.219404 16 6 0 0.003498 0.774324 -0.768370 17 6 0 0.003461 -0.774301 -0.768395 18 6 0 1.362564 -1.142506 -0.219428 19 1 0 -0.091423 1.183046 -1.807891 20 1 0 -0.091470 -1.182985 -1.807929 21 8 0 1.911879 -2.209539 -0.001304 22 8 0 1.911994 2.209449 -0.001264 23 8 0 2.117890 -0.000051 0.061229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526276 0.000000 3 C 2.509502 1.536526 0.000000 4 C 2.838021 2.450129 1.502806 0.000000 5 C 2.450128 2.838023 2.392665 1.343952 0.000000 6 C 1.536526 2.509502 2.579276 2.392666 1.502806 7 H 1.119268 2.185029 3.273003 3.854994 3.429295 8 H 2.185029 1.119268 2.182051 3.429295 3.854993 9 H 3.494299 2.205079 1.118146 2.186849 3.354447 10 H 3.850011 3.287430 2.254496 1.093663 2.175279 11 H 3.287428 3.850014 3.445061 2.175279 1.093663 12 H 2.205079 3.494298 3.696933 3.354448 2.186849 13 H 2.183222 1.119314 2.174653 2.731570 3.248901 14 H 1.119314 2.183222 3.266002 3.248892 2.731564 15 C 3.845259 4.274750 3.515133 3.450555 2.972446 16 C 2.464652 2.904845 2.520601 2.857509 2.466592 17 C 2.904851 2.464653 1.535937 2.466589 2.857505 18 C 4.274750 3.845260 2.542165 2.972436 3.450539 19 H 2.711131 3.310802 3.298235 3.878851 3.444656 20 H 3.310819 2.711138 2.185345 3.444655 3.878851 21 O 5.306322 4.627361 3.203815 3.638017 4.378817 22 O 4.627361 5.306324 4.654277 4.378845 3.638041 23 O 4.670485 4.670486 3.518361 3.521771 3.521765 6 7 8 9 10 6 C 0.000000 7 H 2.182051 0.000000 8 H 3.272998 2.307309 0.000000 9 H 3.696933 4.192803 2.543974 0.000000 10 H 3.445061 4.897650 4.232823 2.469762 0.000000 11 H 2.254496 4.232821 4.897650 4.331870 2.630853 12 H 1.118146 2.543973 4.192798 4.814168 4.331870 13 H 3.266007 2.928598 1.806963 2.517248 3.295701 14 H 2.174653 1.806963 2.928602 4.173616 4.113148 15 C 2.542165 4.132500 4.727537 4.360757 4.251357 16 C 1.535937 2.696036 3.292676 3.501383 3.874808 17 C 2.520602 3.292690 2.696034 2.191882 3.307552 18 C 3.515124 4.727548 4.132502 2.831257 3.473116 19 H 2.185344 2.456690 3.390340 4.216571 4.926085 20 H 3.298242 3.390369 2.456694 2.527652 4.247542 21 O 4.654264 5.798158 4.839692 3.066850 3.824786 22 O 3.203820 4.839685 5.798144 5.538898 5.123962 23 O 3.518355 5.071087 5.071082 4.055750 4.062214 11 12 13 14 15 11 H 0.000000 12 H 2.469762 0.000000 13 H 4.113160 4.173621 0.000000 14 H 3.295696 2.517251 2.302069 0.000000 15 C 3.473126 2.831252 5.225025 4.694756 0.000000 16 C 3.307555 2.191881 3.929536 3.446190 1.511323 17 C 3.874803 3.501383 3.446190 3.929539 2.413014 18 C 4.251336 4.360746 4.694756 5.225019 2.284954 19 H 4.247545 2.527656 4.395911 3.725227 2.153877 20 H 4.926084 4.216579 3.725230 4.395925 3.169453 21 O 5.123927 5.538883 5.342891 6.222479 3.403684 22 O 3.824814 3.066848 6.222490 5.342894 1.219789 23 O 4.062205 4.055739 5.563192 5.563187 1.398030 16 17 18 19 20 16 C 0.000000 17 C 1.548625 0.000000 18 C 2.413014 1.511324 0.000000 19 H 1.121011 2.218279 3.169461 0.000000 20 H 2.218279 1.121011 2.153877 2.366031 0.000000 21 O 3.624051 2.508066 1.219789 4.334352 2.886366 22 O 2.508065 3.624051 3.403684 2.886361 4.334341 23 O 2.399697 2.399697 1.398030 3.126402 3.126396 21 22 23 21 O 0.000000 22 O 4.418987 0.000000 23 O 2.219952 2.219952 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): 1.3076452 0.8834293 0.6601966 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.2715458306 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.160158742476 A.U. after 11 cycles Convg = 0.4725D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018965 0.000003432 -0.000061663 2 6 0.000018965 -0.000003467 -0.000061604 3 6 -0.000043640 0.000003191 0.000074082 4 6 -0.000205087 -0.000004170 0.000075213 5 6 -0.000205122 0.000004256 0.000075191 6 6 -0.000043672 -0.000003176 0.000074028 7 1 0.000010845 -0.000001124 -0.000001078 8 1 0.000010838 0.000001113 -0.000001074 9 1 -0.000003590 0.000000609 0.000006413 10 1 -0.000028265 0.000003494 0.000000474 11 1 -0.000028274 -0.000003486 0.000000468 12 1 -0.000003595 -0.000000607 0.000006403 13 1 0.000000988 0.000001006 -0.000015440 14 1 0.000000989 -0.000001009 -0.000015456 15 6 0.000060900 0.000010152 0.000002641 16 6 0.000006602 0.000000086 0.000134543 17 6 0.000006601 -0.000000090 0.000134541 18 6 0.000060922 -0.000010179 0.000002604 19 1 -0.000000835 -0.000001945 0.000010150 20 1 -0.000000842 0.000001945 0.000010151 21 8 0.000127460 0.000019430 -0.000137912 22 8 0.000127467 -0.000019451 -0.000137765 23 8 0.000111382 -0.000000010 -0.000174907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205122 RMS 0.000063642 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000110 Magnitude of corrector gradient = 0.0005261101 Magnitude of analytic gradient = 0.0005286476 Magnitude of difference = 0.0000425743 Angle between gradients (degrees)= 4.6184 Pt 25 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12907 NET REACTION COORDINATE UP TO THIS POINT = 6.32211 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.449215 0.763283 -0.544298 2 6 0 -2.449253 -0.763142 -0.544327 3 6 0 -1.158331 -1.289691 0.103168 4 6 0 -1.057469 -0.671953 1.469231 5 6 0 -1.057434 0.671951 1.469254 6 6 0 -1.158265 1.289744 0.103215 7 1 0 -2.528499 1.153792 -1.590267 8 1 0 -2.528554 -1.153606 -1.590311 9 1 0 -1.148546 -2.407098 0.141816 10 1 0 -0.998301 -1.315337 2.351721 11 1 0 -0.998233 1.315301 2.351768 12 1 0 -1.148422 2.407148 0.141902 13 1 0 -3.328047 -1.151094 0.030157 14 1 0 -3.327988 1.151257 0.030203 15 6 0 1.366409 1.142629 -0.219499 16 6 0 0.003606 0.774346 -0.758571 17 6 0 0.003568 -0.774322 -0.758595 18 6 0 1.366351 -1.142688 -0.219527 19 1 0 -0.092770 1.181253 -1.799197 20 1 0 -0.092822 -1.181192 -1.799235 21 8 0 1.919495 -2.209241 -0.008622 22 8 0 1.919610 2.209149 -0.008574 23 8 0 2.125260 -0.000052 0.051226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526425 0.000000 3 C 2.510040 1.537200 0.000000 4 C 2.837456 2.449447 1.502631 0.000000 5 C 2.449447 2.837457 2.392574 1.343904 0.000000 6 C 1.537201 2.510040 2.579435 2.392574 1.502631 7 H 1.119301 2.185156 3.273484 3.854582 3.428830 8 H 2.185156 1.119301 2.182637 3.428830 3.854581 9 H 3.494826 2.205725 1.118118 2.186562 3.354242 10 H 3.848732 3.285921 2.254386 1.093724 2.175214 11 H 3.285920 3.848734 3.444970 2.175214 1.093725 12 H 2.205725 3.494826 3.697056 3.354242 2.186562 13 H 2.183388 1.119293 2.175363 2.730573 3.248103 14 H 1.119293 2.183388 3.266644 3.248099 2.730571 15 C 3.848167 4.277470 3.520598 3.466944 2.991395 16 C 2.462187 2.902806 2.520504 2.860202 2.469715 17 C 2.902809 2.462188 1.535660 2.469714 2.860200 18 C 4.277470 3.848166 2.549463 2.991387 3.466934 19 H 2.702278 3.302784 3.295448 3.879128 3.445684 20 H 3.302793 2.702282 2.183168 3.445684 3.879128 21 O 5.311166 4.632942 3.214200 3.661915 4.398579 22 O 4.632944 5.311169 4.661340 4.398597 3.661933 23 O 4.675805 4.675806 3.528149 3.548514 3.548511 6 7 8 9 10 6 C 0.000000 7 H 2.182637 0.000000 8 H 3.273481 2.307398 0.000000 9 H 3.697056 4.193366 2.544784 0.000000 10 H 3.444969 4.896670 4.231719 2.469453 0.000000 11 H 2.254386 4.231719 4.896670 4.331597 2.630638 12 H 1.118117 2.544784 4.193364 4.814246 4.331597 13 H 3.266646 2.928745 1.806962 2.517983 3.293076 14 H 2.175364 1.806962 2.928747 4.174245 4.111079 15 C 2.549464 4.129097 4.724675 4.365330 4.271372 16 C 1.535660 2.692072 3.289472 3.501390 3.878724 17 C 2.520504 3.289478 2.692072 2.191817 3.312175 18 C 3.520592 4.724680 4.129098 2.837958 3.497527 19 H 2.183167 2.444828 3.380569 4.214078 4.927785 20 H 3.295452 3.380583 2.444832 2.526871 4.250685 21 O 4.661331 5.796227 4.837484 3.078092 3.857955 22 O 3.214206 4.837480 5.796221 5.544902 5.148514 23 O 3.528145 5.067872 5.067871 4.064465 4.096203 11 12 13 14 15 11 H 0.000000 12 H 2.469453 0.000000 13 H 4.111084 4.174247 0.000000 14 H 3.293073 2.517984 2.302351 0.000000 15 C 3.497536 2.837956 5.230813 4.701041 0.000000 16 C 3.312177 2.191817 3.928017 3.444378 1.511113 17 C 3.878722 3.501390 3.444379 3.928018 2.413019 18 C 4.271360 4.365324 4.701040 5.230809 2.285316 19 H 4.250687 2.526873 4.387869 3.716751 2.150847 20 H 4.927785 4.214082 3.716754 4.387877 3.166238 21 O 5.148492 5.544892 5.353305 6.231415 3.403734 22 O 3.857977 3.078095 6.231423 5.353310 1.219830 23 O 4.096200 4.064459 5.573499 5.573497 1.398165 16 17 18 19 20 16 C 0.000000 17 C 1.548667 0.000000 18 C 2.413019 1.511114 0.000000 19 H 1.121501 2.217297 3.166243 0.000000 20 H 2.217297 1.121501 2.150847 2.362445 0.000000 21 O 3.624203 2.508432 1.219830 4.330222 2.883158 22 O 2.508432 3.624203 3.403734 2.883154 4.330215 23 O 2.399350 2.399350 1.398165 3.120770 3.120766 21 22 23 21 O 0.000000 22 O 4.418390 0.000000 23 O 2.219558 2.219558 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): 1.3072280 0.8791844 0.6579843 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.9825580005 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.160165530523 A.U. after 11 cycles Convg = 0.8984D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.05D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.03D-02 Max=1.70D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.07D-03 Max=2.67D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.05D-04 Max=4.28D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.30D-04 Max=1.95D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.75D-05 Max=3.45D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.31D-06 Max=5.16D-05 LinEq1: Iter= 7 NonCon= 44 RMS=6.99D-07 Max=6.22D-06 LinEq1: Iter= 8 NonCon= 3 RMS=8.93D-08 Max=5.36D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.09D-08 Max=7.18D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.16D-09 Max=6.25D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 83.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002662 0.000014113 0.000055564 2 6 0.000002668 -0.000014112 0.000055588 3 6 -0.000004633 0.000026073 -0.000015862 4 6 0.000125742 -0.000027490 -0.000075348 5 6 0.000125771 0.000027712 -0.000075174 6 6 -0.000004625 -0.000026052 -0.000015903 7 1 -0.000003964 -0.000007061 0.000034498 8 1 -0.000003959 0.000007049 0.000034475 9 1 0.000000863 0.000003943 -0.000003043 10 1 0.000015320 0.000020142 -0.000047618 11 1 0.000015342 -0.000020310 -0.000047869 12 1 0.000000867 -0.000003945 -0.000003050 13 1 0.000029484 0.000007140 -0.000006861 14 1 0.000029521 -0.000007153 -0.000006875 15 6 0.000026793 0.000023476 0.000025364 16 6 0.000032971 -0.000003644 -0.000057340 17 6 0.000032983 0.000003625 -0.000057310 18 6 0.000026762 -0.000023569 0.000025338 19 1 0.000005355 0.000001649 -0.000003218 20 1 0.000005365 -0.000001653 -0.000003213 21 8 -0.000115093 0.000063046 0.000010985 22 8 -0.000115170 -0.000062983 0.000011104 23 8 -0.000231026 0.000000002 0.000165767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231026 RMS 0.000052689 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000002824 Current lowest Hessian eigenvalue = 0.0001995195 Pt 26 Step number 1 out of a maximum of 20 WARNING: Bulirsch-Stoer Method is not Converging PreDWI is cutting StpSiz in half! CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.449842 0.763247 -0.541885 2 6 0 -2.449880 -0.763103 -0.541916 3 6 0 -1.156877 -1.289651 0.100561 4 6 0 -1.049788 -0.671966 1.466243 5 6 0 -1.049752 0.671962 1.466268 6 6 0 -1.156810 1.289703 0.100608 7 1 0 -2.533146 1.153772 -1.587502 8 1 0 -2.533199 -1.153582 -1.587550 9 1 0 -1.147034 -2.407078 0.139010 10 1 0 -0.985831 -1.315394 2.348304 11 1 0 -0.985760 1.315353 2.348353 12 1 0 -1.146908 2.407128 0.139099 13 1 0 -3.326466 -1.151023 0.035946 14 1 0 -3.326406 1.151186 0.035997 15 6 0 1.364502 1.142538 -0.219402 16 6 0 0.003559 0.774334 -0.763460 17 6 0 0.003522 -0.774311 -0.763484 18 6 0 1.364443 -1.142597 -0.219429 19 1 0 -0.092069 1.182153 -1.803532 20 1 0 -0.092119 -1.182092 -1.803570 21 8 0 1.915771 -2.209393 -0.005217 22 8 0 1.915886 2.209301 -0.005173 23 8 0 2.121411 -0.000052 0.056635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526350 0.000000 3 C 2.509758 1.536843 0.000000 4 C 2.837704 2.449748 1.502695 0.000000 5 C 2.449747 2.837706 2.392605 1.343928 0.000000 6 C 1.536843 2.509757 2.579354 2.392605 1.502695 7 H 1.119270 2.185085 3.273223 3.854742 3.429010 8 H 2.185085 1.119270 2.182314 3.429010 3.854741 9 H 3.494551 2.205384 1.118131 2.186691 3.354335 10 H 3.849320 3.286615 2.254389 1.093673 2.175237 11 H 3.286614 3.849322 3.444981 2.175237 1.093673 12 H 2.205385 3.494550 3.696993 3.354335 2.186691 13 H 2.183297 1.119289 2.174974 2.731027 3.248464 14 H 1.119289 2.183297 3.266300 3.248458 2.731023 15 C 3.846697 4.276096 3.517850 3.458703 2.981870 16 C 2.463412 2.903818 2.520551 2.858829 2.468123 17 C 2.903823 2.463412 1.535798 2.468121 2.858826 18 C 4.276095 3.846697 2.545795 2.981862 3.458690 19 H 2.706719 3.306807 3.296847 3.878971 3.445148 20 H 3.306819 2.706725 2.184260 3.445147 3.878971 21 O 5.308783 4.630195 3.209093 3.650126 4.388827 22 O 4.630196 5.308785 4.657866 4.388849 3.650145 23 O 4.673030 4.673031 3.523090 3.534823 3.534819 6 7 8 9 10 6 C 0.000000 7 H 2.182314 0.000000 8 H 3.273220 2.307355 0.000000 9 H 3.696993 4.193066 2.544349 0.000000 10 H 3.444982 4.897094 4.232195 2.469563 0.000000 11 H 2.254389 4.232193 4.897094 4.331708 2.630747 12 H 1.118131 2.544348 4.193062 4.814206 4.331708 13 H 3.266303 2.928655 1.806936 2.517582 3.294327 14 H 2.174974 1.806936 2.928658 4.173909 4.112064 15 C 2.545796 4.130797 4.726105 4.363032 4.261292 16 C 1.535798 2.694048 3.291068 3.501385 3.876716 17 C 2.520551 3.291078 2.694046 2.191849 3.309806 18 C 3.517843 4.726113 4.130798 2.834591 3.485240 19 H 2.184260 2.450782 3.385472 4.215329 4.926895 20 H 3.296852 3.385493 2.450786 2.527262 4.249065 21 O 4.657856 5.797186 4.838579 3.072565 3.841561 22 O 3.209098 4.838573 5.797177 5.541951 5.136369 23 O 3.523086 5.069457 5.069455 4.059962 4.078826 11 12 13 14 15 11 H 0.000000 12 H 2.469563 0.000000 13 H 4.112072 4.173913 0.000000 14 H 3.294323 2.517584 2.302209 0.000000 15 C 3.485249 2.834588 5.227887 4.697864 0.000000 16 C 3.309808 2.191849 3.928755 3.445260 1.511204 17 C 3.876713 3.501385 3.445261 3.928757 2.413007 18 C 4.261277 4.363023 4.697863 5.227882 2.285135 19 H 4.249067 2.527264 4.391892 3.720990 2.152356 20 H 4.926895 4.215334 3.720993 4.391903 3.167844 21 O 5.136342 5.541939 5.348167 6.227007 3.403706 22 O 3.841585 3.072565 6.227016 5.348171 1.219796 23 O 4.078820 4.059954 5.568171 5.568167 1.398077 16 17 18 19 20 16 C 0.000000 17 C 1.548645 0.000000 18 C 2.413006 1.511204 0.000000 19 H 1.121254 2.217789 3.167850 0.000000 20 H 2.217789 1.121254 2.152356 2.364245 0.000000 21 O 3.624101 2.508211 1.219796 4.332198 2.884621 22 O 2.508211 3.624102 3.403706 2.884617 4.332189 23 O 2.399484 2.399484 1.398077 3.123672 3.123667 21 22 23 21 O 0.000000 22 O 4.418694 0.000000 23 O 2.219753 2.219753 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): 1.3074437 0.8813155 0.6590939 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1289944255 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.160170317113 A.U. after 11 cycles Convg = 0.4159D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006376 0.000003833 -0.000007683 2 6 0.000006378 -0.000003853 -0.000007642 3 6 -0.000014437 0.000006144 0.000019717 4 6 -0.000038117 -0.000006728 0.000008034 5 6 -0.000038139 0.000006837 0.000008066 6 6 -0.000014451 -0.000006130 0.000019672 7 1 0.000002565 -0.000001748 0.000006508 8 1 0.000002563 0.000001739 0.000006507 9 1 -0.000000975 0.000000968 0.000001407 10 1 -0.000005748 0.000005069 -0.000009281 11 1 -0.000005741 -0.000005106 -0.000009349 12 1 -0.000000977 -0.000000968 0.000001400 13 1 0.000006169 0.000001725 -0.000006125 14 1 0.000006176 -0.000001728 -0.000006136 15 6 0.000023264 0.000005713 0.000007120 16 6 0.000008914 -0.000000926 0.000030289 17 6 0.000008914 0.000000915 0.000030300 18 6 0.000023273 -0.000005734 0.000007086 19 1 0.000000875 -0.000000274 0.000002580 20 1 0.000000873 0.000000272 0.000002582 21 8 0.000020942 0.000016520 -0.000050647 22 8 0.000020915 -0.000016533 -0.000050523 23 8 -0.000019612 -0.000000007 -0.000003879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050647 RMS 0.000014933 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000040053 Magnitude of corrector gradient = 0.0000976927 Magnitude of analytic gradient = 0.0001240404 Magnitude of difference = 0.0000686090 Angle between gradients (degrees)= 33.4447 Pt 26 Step number 2 out of a maximum of 20 WARNING: Bulirsch-Stoer Method is not Converging PreDWI is cutting StpSiz in half! CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.450145 0.763228 -0.540679 2 6 0 -2.450183 -0.763084 -0.540712 3 6 0 -1.156148 -1.289629 0.099258 4 6 0 -1.045958 -0.671973 1.464741 5 6 0 -1.045921 0.671967 1.464766 6 6 0 -1.156081 1.289681 0.099307 7 1 0 -2.535459 1.153764 -1.586112 8 1 0 -2.535511 -1.153571 -1.586162 9 1 0 -1.146275 -2.407066 0.137609 10 1 0 -0.979609 -1.315423 2.346573 11 1 0 -0.979538 1.315381 2.346623 12 1 0 -1.146148 2.407116 0.137701 13 1 0 -3.325659 -1.150987 0.038835 14 1 0 -3.325599 1.151150 0.038889 15 6 0 1.363563 1.142493 -0.219391 16 6 0 0.003541 0.774329 -0.765900 17 6 0 0.003504 -0.774305 -0.765924 18 6 0 1.363505 -1.142551 -0.219416 19 1 0 -0.091722 1.182598 -1.805697 20 1 0 -0.091771 -1.182538 -1.805735 21 8 0 1.913831 -2.209462 -0.003312 22 8 0 1.913946 2.209371 -0.003270 23 8 0 2.119596 -0.000051 0.059001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526312 0.000000 3 C 2.509616 1.536664 0.000000 4 C 2.837826 2.449896 1.502726 0.000000 5 C 2.449895 2.837827 2.392619 1.343940 0.000000 6 C 1.536664 2.509615 2.579310 2.392619 1.502726 7 H 1.119253 2.185049 3.273093 3.854820 3.429097 8 H 2.185049 1.119253 2.182153 3.429098 3.854819 9 H 3.494412 2.205215 1.118138 2.186753 3.354380 10 H 3.849609 3.286955 2.254386 1.093644 2.175247 11 H 3.286955 3.849612 3.444985 2.175248 1.093645 12 H 2.205215 3.494412 3.696958 3.354380 2.186753 13 H 2.183250 1.119286 2.174775 2.731245 3.248638 14 H 1.119286 2.183251 3.266124 3.248630 2.731240 15 C 3.845964 4.275410 3.516490 3.454618 2.977146 16 C 2.464026 2.904326 2.520575 2.858146 2.467331 17 C 2.904331 2.464027 1.535869 2.467329 2.858142 18 C 4.275410 3.845965 2.543981 2.977136 3.454603 19 H 2.708930 3.308807 3.297539 3.878888 3.444876 20 H 3.308822 2.708936 2.184804 3.444875 3.878888 21 O 5.307536 4.628760 3.206460 3.644091 4.383836 22 O 4.628761 5.307537 4.656071 4.383860 3.644112 23 O 4.671696 4.671697 3.520672 3.528217 3.528212 6 7 8 9 10 6 C 0.000000 7 H 2.182153 0.000000 8 H 3.273089 2.307335 0.000000 9 H 3.696958 4.192918 2.544133 0.000000 10 H 3.444984 4.897301 4.232425 2.469611 0.000000 11 H 2.254387 4.232424 4.897302 4.331761 2.630804 12 H 1.118138 2.544131 4.192913 4.814182 4.331760 13 H 3.266127 2.928609 1.806919 2.517380 3.294942 14 H 2.174775 1.806919 2.928612 4.173739 4.112548 15 C 2.543981 4.131638 4.726812 4.361893 4.256287 16 C 1.535869 2.695040 3.291870 3.501382 3.875710 17 C 2.520575 3.291883 2.695038 2.191865 3.308619 18 C 3.516483 4.726821 4.131639 2.832925 3.479133 19 H 2.184803 2.453752 3.387918 4.215948 4.926439 20 H 3.297545 3.387942 2.453756 2.527457 4.248244 21 O 4.656059 5.797648 4.839107 3.069716 3.833179 22 O 3.206465 4.839101 5.797636 5.540423 5.130165 23 O 3.520666 5.070229 5.070225 4.057809 4.070412 11 12 13 14 15 11 H 0.000000 12 H 2.469612 0.000000 13 H 4.112559 4.173744 0.000000 14 H 3.294937 2.517383 2.302138 0.000000 15 C 3.479144 2.832920 5.226427 4.696278 0.000000 16 C 3.308622 2.191865 3.929124 3.445700 1.511250 17 C 3.875708 3.501382 3.445701 3.929126 2.413001 18 C 4.256270 4.361884 4.696278 5.226422 2.285044 19 H 4.248248 2.527460 4.393890 3.723096 2.153098 20 H 4.926439 4.215954 3.723099 4.393903 3.168636 21 O 5.130136 5.540410 5.345502 6.224718 3.403687 22 O 3.833205 3.069715 6.224728 5.345506 1.219778 23 O 4.070406 4.057799 5.565596 5.565592 1.398032 16 17 18 19 20 16 C 0.000000 17 C 1.548634 0.000000 18 C 2.413001 1.511251 0.000000 19 H 1.121132 2.218032 3.168642 0.000000 20 H 2.218032 1.121132 2.153099 2.365136 0.000000 21 O 3.624052 2.508107 1.219778 4.333233 2.885435 22 O 2.508106 3.624052 3.403687 2.885431 4.333223 23 O 2.399544 2.399545 1.398033 3.125010 3.125005 21 22 23 21 O 0.000000 22 O 4.418833 0.000000 23 O 2.219846 2.219846 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): 1.3075578 0.8823850 0.6596504 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.2025128089 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.160166542015 A.U. after 11 cycles Convg = 0.2265D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008251 -0.000001931 -0.000039081 2 6 0.000008255 0.000001892 -0.000039023 3 6 -0.000017828 -0.000004909 0.000036070 4 6 -0.000119266 0.000005105 0.000049351 5 6 -0.000119247 -0.000004529 0.000049954 6 6 -0.000017844 0.000004928 0.000036055 7 1 0.000005748 0.000001212 -0.000008655 8 1 0.000005746 -0.000001220 -0.000008644 9 1 -0.000001813 -0.000000693 0.000003558 10 1 -0.000016174 -0.000003628 0.000011943 11 1 -0.000016208 0.000003139 0.000011259 12 1 -0.000001817 0.000000684 0.000003553 13 1 -0.000006555 -0.000001268 -0.000005059 14 1 -0.000006563 0.000001272 -0.000005064 15 6 0.000018540 -0.000003946 -0.000001520 16 6 -0.000004134 0.000000572 0.000073260 17 6 -0.000004150 -0.000000570 0.000073273 18 6 0.000018540 0.000003941 -0.000001558 19 1 -0.000001451 -0.000001240 0.000005363 20 1 -0.000001455 0.000001238 0.000005362 21 8 0.000091903 -0.000009420 -0.000086314 22 8 0.000091873 0.000009384 -0.000086185 23 8 0.000085648 -0.000000014 -0.000077899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119266 RMS 0.000037689 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000030096 Magnitude of corrector gradient = 0.0003135476 Magnitude of analytic gradient = 0.0003130724 Magnitude of difference = 0.0000422891 Angle between gradients (degrees)= 7.7389 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000017263 Current lowest Hessian eigenvalue = 0.0000054513 Pt 26 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: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.06461 NET REACTION COORDINATE UP TO THIS POINT = 6.38672 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 3 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000895 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.483075 0.761493 -0.527121 2 6 0 -2.483123 -0.761344 -0.527173 3 6 0 -1.398072 -1.361190 0.298846 4 6 0 -0.929181 -0.703398 1.421597 5 6 0 -0.929100 0.703355 1.421606 6 6 0 -1.397903 1.361209 0.298846 7 1 0 -2.430303 1.145111 -1.580425 8 1 0 -2.430285 -1.144894 -1.580496 9 1 0 -1.238612 -2.445510 0.181696 10 1 0 -0.419612 -1.251732 2.228771 11 1 0 -0.419468 1.251627 2.228782 12 1 0 -1.238406 2.445537 0.181769 13 1 0 -3.460688 -1.128167 -0.103944 14 1 0 -3.460575 1.128355 -0.103779 15 6 0 1.386175 1.139586 -0.254362 16 6 0 0.207396 0.697860 -1.049818 17 6 0 0.207385 -0.697830 -1.049854 18 6 0 1.386116 -1.139628 -0.254393 19 1 0 -0.239106 1.355185 -1.800342 20 1 0 -0.239179 -1.355122 -1.800363 21 8 0 1.867113 -2.219850 0.046614 22 8 0 1.867228 2.219782 0.046648 23 8 0 2.073675 -0.000042 0.208524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522837 0.000000 3 C 2.522942 1.489785 0.000000 4 C 2.891019 2.493150 1.383156 0.000000 5 C 2.493141 2.891033 2.396429 1.406753 0.000000 6 C 1.489791 2.522943 2.722399 2.396429 1.383163 7 H 1.122229 2.178692 3.298288 3.831774 3.385402 8 H 2.178691 1.122226 2.155035 3.385380 3.831735 9 H 3.512261 2.210819 1.102225 2.160568 3.398312 10 H 3.988219 3.477612 2.166558 1.100845 2.175652 11 H 3.477600 3.988234 3.392511 2.175655 1.100845 12 H 2.210820 3.512265 3.811872 3.398320 2.160570 13 H 2.169245 1.126638 2.114456 2.986006 3.477170 14 H 1.126638 2.169248 3.257892 3.477074 2.985932 15 C 3.897235 4.319656 3.783114 3.400926 2.891308 16 C 2.741513 3.105049 2.938726 3.059938 2.720218 17 C 3.105068 2.741544 2.199211 2.720273 3.059907 18 C 4.319638 3.897245 2.847256 2.891339 3.400850 19 H 2.647444 3.337105 3.623325 3.885210 3.358857 20 H 3.337106 2.647428 2.397864 3.358851 3.885151 21 O 5.304876 4.623962 3.385610 3.465468 4.272533 22 O 4.623954 5.304897 4.852747 4.272630 3.465474 23 O 4.678148 4.678166 3.730135 3.314121 3.314059 6 7 8 9 10 6 C 0.000000 7 H 2.155042 0.000000 8 H 3.298225 2.290004 0.000000 9 H 3.811851 4.173458 2.493393 0.000000 10 H 3.392510 4.929270 4.308681 2.507265 0.000000 11 H 2.166563 4.308696 4.929228 4.304692 2.503359 12 H 1.102231 2.493402 4.173409 4.891046 4.304699 13 H 3.257962 2.899911 1.800615 2.598962 3.834706 14 H 2.114460 1.800618 2.899974 4.217953 4.511436 15 C 2.847147 4.040294 4.641427 4.464590 3.891685 16 C 2.199070 2.727459 3.261092 3.672647 3.865642 17 C 2.938636 3.261185 2.727407 2.581086 3.383683 18 C 3.782991 4.641491 4.040234 2.963898 3.072348 19 H 2.397798 2.212202 3.331665 4.401451 4.802327 20 H 3.623227 3.331750 2.212122 2.473130 4.034497 21 O 4.852622 5.695437 4.719179 3.116841 3.305778 22 O 3.385533 4.719222 5.695372 5.606195 4.694966 23 O 3.730015 4.979711 4.979652 4.117314 3.444503 11 12 13 14 15 11 H 0.000000 12 H 2.507258 0.000000 13 H 4.511546 4.218000 0.000000 14 H 3.834627 2.598949 2.256523 0.000000 15 C 3.072279 2.963805 5.353261 4.849101 0.000000 16 C 3.383612 2.580993 4.205222 3.812391 1.489091 17 C 3.865589 3.672596 3.812439 4.205227 2.323457 18 C 3.891579 4.464500 4.849151 5.353208 2.279214 19 H 4.034488 2.473101 4.407198 3.647964 2.253458 20 H 4.802255 4.401398 3.647940 4.407204 3.354916 21 O 4.694834 5.606099 5.440579 6.294232 3.407007 22 O 3.305755 3.116759 6.294293 5.440526 1.220181 23 O 3.444398 4.117214 5.656807 5.656742 1.409139 16 17 18 19 20 16 C 0.000000 17 C 1.395690 0.000000 18 C 2.323455 1.489077 0.000000 19 H 1.093035 2.231021 3.354906 0.000000 20 H 2.231027 1.093030 2.253451 2.710307 0.000000 21 O 3.531268 2.504693 1.220181 4.541836 2.931816 22 O 2.504701 3.531268 3.407012 2.931815 4.541842 23 O 2.356584 2.356579 1.409144 3.349796 3.349800 21 22 23 21 O 0.000000 22 O 4.439631 0.000000 23 O 2.235269 2.235272 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): 1.2556607 0.8559705 0.6498607 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4200594286 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.522410353456E-01 A.U. after 16 cycles Convg = 0.7957D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.61D-01 Max=4.19D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.21D-02 Max=2.96D-01 LinEq1: Iter= 2 NonCon= 72 RMS=8.05D-03 Max=1.16D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.77D-03 Max=2.59D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.47D-04 Max=4.17D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.00D-05 Max=5.03D-04 LinEq1: Iter= 6 NonCon= 72 RMS=7.89D-06 Max=6.94D-05 LinEq1: Iter= 7 NonCon= 72 RMS=1.52D-06 Max=1.68D-05 LinEq1: Iter= 8 NonCon= 39 RMS=2.80D-07 Max=2.13D-06 LinEq1: Iter= 9 NonCon= 6 RMS=3.82D-08 Max=3.62D-07 LinEq1: Iter= 10 NonCon= 0 RMS=5.77D-09 Max=7.47D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 99.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000177465 0.000006905 0.000148960 2 6 0.000173767 -0.000005905 0.000151136 3 6 -0.006255892 -0.002241417 0.005887203 4 6 -0.000288992 -0.001936736 -0.000941615 5 6 -0.000288883 0.001936604 -0.000943384 6 6 -0.006267088 0.002247241 0.005895304 7 1 0.000210231 0.000025949 0.000050102 8 1 0.000210049 -0.000026739 0.000048361 9 1 -0.000236452 -0.000039644 0.000141105 10 1 0.000409079 0.000145876 -0.000277620 11 1 0.000408952 -0.000146177 -0.000277344 12 1 -0.000234460 0.000036604 0.000139455 13 1 -0.000112097 0.000073265 -0.000228483 14 1 -0.000111864 -0.000073491 -0.000228508 15 6 0.000863731 0.000025856 0.000135982 16 6 0.005575338 -0.001760890 -0.006382254 17 6 0.005567018 0.001761374 -0.006376753 18 6 0.000867100 -0.000027577 0.000137316 19 1 -0.000391079 -0.000031586 0.000818855 20 1 -0.000391363 0.000030615 0.000817708 21 8 -0.000240069 -0.000124181 0.000113194 22 8 -0.000240416 0.000123560 0.000113285 23 8 0.000595924 0.000000493 0.001057996 ------------------------------------------------------------------- Cartesian Forces: Max 0.006382254 RMS 0.002163186 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 0.25881 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.482839 0.761460 -0.526821 2 6 0 -2.482889 -0.761310 -0.526872 3 6 0 -1.411139 -1.365588 0.311737 4 6 0 -0.929974 -0.707656 1.419145 5 6 0 -0.929893 0.707614 1.419154 6 6 0 -1.410988 1.365615 0.311752 7 1 0 -2.425040 1.145580 -1.579525 8 1 0 -2.425033 -1.145366 -1.579597 9 1 0 -1.244926 -2.447645 0.185415 10 1 0 -0.408547 -1.249157 2.223366 11 1 0 -0.408404 1.249047 2.223380 12 1 0 -1.244693 2.447664 0.185467 13 1 0 -3.464084 -1.126634 -0.109677 14 1 0 -3.463975 1.126821 -0.109520 15 6 0 1.387979 1.139511 -0.254344 16 6 0 0.219580 0.692800 -1.062682 17 6 0 0.219555 -0.692773 -1.062707 18 6 0 1.387922 -1.139554 -0.254373 19 1 0 -0.252259 1.360595 -1.787210 20 1 0 -0.252331 -1.360534 -1.787233 21 8 0 1.866797 -2.220157 0.046883 22 8 0 1.866910 2.220087 0.046918 23 8 0 2.074610 -0.000042 0.210294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522770 0.000000 3 C 2.525085 1.488981 0.000000 4 C 2.890756 2.490262 1.375045 0.000000 5 C 2.490252 2.890770 2.399195 1.415270 0.000000 6 C 1.488983 2.525088 2.731203 2.399197 1.375048 7 H 1.122085 2.178912 3.303155 3.829064 3.379253 8 H 2.178913 1.122086 2.157226 3.379238 3.829032 9 H 3.512557 2.209894 1.102012 2.156118 3.402502 10 H 3.988583 3.479181 2.161729 1.100854 2.178878 11 H 3.479170 3.988597 3.390601 2.178879 1.100854 12 H 2.209897 3.512559 3.818972 3.402507 2.156121 13 H 2.168352 1.127057 2.109330 2.989072 3.481941 14 H 1.127057 2.168352 3.256332 3.481851 2.989005 15 C 3.898768 4.320997 3.798820 3.403747 2.891308 16 C 2.755889 3.115264 2.963990 3.072819 2.735144 17 C 3.115269 2.755907 2.236278 2.735183 3.072776 18 C 4.320980 3.898783 2.864667 2.891339 3.403673 19 H 2.631165 3.326657 3.630517 3.875264 3.341607 20 H 3.326659 2.631154 2.397610 3.341603 3.875209 21 O 5.304573 4.623548 3.397837 3.463046 4.275096 22 O 4.623536 5.304594 4.865471 4.275190 3.463050 23 O 4.679055 4.679075 3.745057 3.315051 3.314990 6 7 8 9 10 6 C 0.000000 7 H 2.157231 0.000000 8 H 3.303106 2.290946 0.000000 9 H 3.818964 4.173602 2.490753 0.000000 10 H 3.390603 4.925748 4.305754 2.507818 0.000000 11 H 2.161732 4.305765 4.925712 4.303324 2.498203 12 H 1.102013 2.490750 4.173550 4.895309 4.303331 13 H 3.256395 2.898798 1.800179 2.599387 3.846350 14 H 2.109324 1.800182 2.898855 4.217579 4.519211 15 C 2.864578 4.036738 4.638536 4.471383 3.882304 16 C 2.236179 2.732425 3.261907 3.683058 3.868313 17 C 2.963912 3.261982 2.732373 2.604244 3.391512 18 C 3.798720 4.638593 4.036692 2.972610 3.062435 19 H 2.397565 2.193248 3.323235 4.402196 4.787478 20 H 3.630442 3.323314 2.193182 2.461381 4.015185 21 O 4.865366 5.691507 4.713854 3.123101 3.295012 22 O 3.397775 4.713885 5.691450 5.611634 4.685113 23 O 3.744958 4.976218 4.976170 4.124403 3.432028 11 12 13 14 15 11 H 0.000000 12 H 2.507818 0.000000 13 H 4.519314 4.217632 0.000000 14 H 3.846281 2.599395 2.253455 0.000000 15 C 3.062369 2.972484 5.357132 4.854131 0.000000 16 C 3.391456 2.604134 4.217575 3.829552 1.489334 17 C 3.868251 3.682976 3.829583 4.217569 2.318605 18 C 3.882198 4.471270 4.854181 5.357084 2.279065 19 H 4.015178 2.461320 4.395025 3.631034 2.255867 20 H 4.787409 4.402125 3.631014 4.395033 3.360147 21 O 4.684981 5.611517 5.444134 6.296336 3.406959 22 O 3.294990 3.122989 6.296393 5.444083 1.219746 23 O 3.431923 4.124276 5.661159 5.661098 1.409231 16 17 18 19 20 16 C 0.000000 17 C 1.385574 0.000000 18 C 2.318601 1.489328 0.000000 19 H 1.092485 2.227967 3.360139 0.000000 20 H 2.227971 1.092483 2.255864 2.721130 0.000000 21 O 3.525589 2.505493 1.219745 4.547096 2.931490 22 O 2.505497 3.525592 3.406963 2.931489 4.547102 23 O 2.354068 2.354068 1.409235 3.354948 3.354952 21 22 23 21 O 0.000000 22 O 4.440244 0.000000 23 O 2.235800 2.235801 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): 1.2530463 0.8534917 0.6485729 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.1613472389 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.540832199633E-01 A.U. after 13 cycles Convg = 0.8226D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.61D-01 Max=4.16D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.16D-02 Max=3.67D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.92D-03 Max=1.41D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.57D-03 Max=2.11D-02 LinEq1: Iter= 4 NonCon= 72 RMS=3.91D-04 Max=3.50D-03 LinEq1: Iter= 5 NonCon= 72 RMS=6.39D-05 Max=5.21D-04 LinEq1: Iter= 6 NonCon= 72 RMS=8.93D-06 Max=9.36D-05 LinEq1: Iter= 7 NonCon= 70 RMS=1.83D-06 Max=1.78D-05 LinEq1: Iter= 8 NonCon= 35 RMS=2.39D-07 Max=1.51D-06 LinEq1: Iter= 9 NonCon= 4 RMS=3.18D-08 Max=2.82D-07 LinEq1: Iter= 10 NonCon= 0 RMS=4.76D-09 Max=5.63D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 98.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041314 0.000009560 0.000352344 2 6 0.000041819 -0.000009220 0.000352621 3 6 -0.010113580 -0.003583883 0.009262546 4 6 -0.000374321 -0.002570320 -0.001323724 5 6 -0.000374814 0.002570819 -0.001322519 6 6 -0.010118964 0.003586768 0.009267841 7 1 0.000374190 0.000030541 0.000080996 8 1 0.000373769 -0.000030589 0.000081018 9 1 -0.000491696 -0.000150883 0.000303858 10 1 0.000670988 0.000196839 -0.000391914 11 1 0.000671035 -0.000196972 -0.000391892 12 1 -0.000491549 0.000150665 0.000303821 13 1 -0.000230545 0.000117620 -0.000418401 14 1 -0.000230818 -0.000117621 -0.000418932 15 6 0.001591126 -0.000073892 -0.000109694 16 6 0.009026242 -0.002642923 -0.010075529 17 6 0.009023008 0.002641483 -0.010071258 18 6 0.001591253 0.000073444 -0.000108206 19 1 -0.000615196 0.000103936 0.001018322 20 1 -0.000615288 -0.000104182 0.001018234 21 8 -0.000366516 -0.000315918 0.000314426 22 8 -0.000367396 0.000315056 0.000314636 23 8 0.000985938 -0.000000330 0.001961404 ------------------------------------------------------------------- Cartesian Forces: Max 0.010118964 RMS 0.003437507 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25873 NET REACTION COORDINATE UP TO THIS POINT = 0.51754 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.482983 0.761453 -0.526295 2 6 0 -2.483033 -0.761303 -0.526345 3 6 0 -1.424590 -1.370215 0.324269 4 6 0 -0.930526 -0.711185 1.417232 5 6 0 -0.930446 0.711144 1.417243 6 6 0 -1.424445 1.370244 0.324290 7 1 0 -2.418852 1.145915 -1.578425 8 1 0 -2.418851 -1.145701 -1.578496 9 1 0 -1.253769 -2.450554 0.191036 10 1 0 -0.397572 -1.246623 2.217966 11 1 0 -0.397429 1.246512 2.217981 12 1 0 -1.253534 2.450573 0.191087 13 1 0 -3.468423 -1.124932 -0.116674 14 1 0 -3.468318 1.125119 -0.116525 15 6 0 1.390288 1.139363 -0.254739 16 6 0 0.231837 0.688798 -1.075890 17 6 0 0.231809 -0.688772 -1.075911 18 6 0 1.390232 -1.139407 -0.254766 19 1 0 -0.263358 1.365501 -1.775402 20 1 0 -0.263429 -1.365441 -1.775424 21 8 0 1.866441 -2.220528 0.047279 22 8 0 1.866554 2.220457 0.047314 23 8 0 2.075597 -0.000042 0.212406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522756 0.000000 3 C 2.527382 1.488160 0.000000 4 C 2.890689 2.488028 1.368572 0.000000 5 C 2.488019 2.890702 2.402254 1.422329 0.000000 6 C 1.488161 2.527386 2.740459 2.402255 1.368574 7 H 1.122008 2.179099 3.307523 3.825951 3.373189 8 H 2.179100 1.122008 2.158582 3.373174 3.825921 9 H 3.513192 2.208913 1.101846 2.152545 3.406531 10 H 3.989019 3.480794 2.157807 1.100867 2.181275 11 H 3.480785 3.989034 3.389463 2.181276 1.100867 12 H 2.208916 3.513193 3.826933 3.406535 2.152547 13 H 2.167332 1.127408 2.105195 2.994157 3.487894 14 H 1.127409 2.167332 3.255428 3.487809 2.994097 15 C 3.901126 4.323068 3.815334 3.406787 2.892180 16 C 2.770845 3.126549 2.990607 3.086535 2.750838 17 C 3.126552 2.770858 2.273439 2.750871 3.086489 18 C 4.323053 3.901141 2.883015 2.892209 3.406714 19 H 2.617610 3.318192 3.638849 3.866608 3.326586 20 H 3.318196 2.617599 2.399381 3.326579 3.866554 21 O 5.304591 4.623452 3.410373 3.460912 4.277158 22 O 4.623440 5.304610 4.878654 4.277249 3.460917 23 O 4.680406 4.680425 3.760478 3.315736 3.315676 6 7 8 9 10 6 C 0.000000 7 H 2.158585 0.000000 8 H 3.307479 2.291617 0.000000 9 H 3.826929 4.174087 2.488232 0.000000 10 H 3.389465 4.921625 4.302194 2.508180 0.000000 11 H 2.157809 4.302205 4.921592 4.302339 2.493135 12 H 1.101846 2.488227 4.174036 4.901127 4.302345 13 H 3.255487 2.897423 1.799710 2.599356 3.859466 14 H 2.105189 1.799712 2.897476 4.217139 4.528188 15 C 2.882933 4.032584 4.635018 4.480765 3.873454 16 C 2.273355 2.736357 3.262537 3.696979 3.871885 17 C 2.990533 3.262607 2.736307 2.629823 3.399550 18 C 3.815241 4.635072 4.032544 2.984725 3.053219 19 H 2.399345 2.175586 3.315277 4.405686 4.773699 20 H 3.638782 3.315354 2.175526 2.454630 3.997409 21 O 4.878557 5.686791 4.707667 3.131979 3.284224 22 O 3.410316 4.707693 5.686737 5.619201 4.675323 23 O 3.760385 4.971958 4.971914 4.134022 3.419474 11 12 13 14 15 11 H 0.000000 12 H 2.508182 0.000000 13 H 4.528285 4.217189 0.000000 14 H 3.859406 2.599370 2.250051 0.000000 15 C 3.053155 2.984599 5.362198 4.860593 0.000000 16 C 3.399500 2.629717 4.231032 3.847325 1.489734 17 C 3.871819 3.696894 3.847348 4.231025 2.314838 18 C 3.873346 4.480652 4.860639 5.362154 2.278770 19 H 3.997404 2.454570 4.384756 3.616826 2.257897 20 H 4.773629 4.405615 3.616806 4.384764 3.364715 21 O 4.675191 5.619085 5.448669 6.299194 3.406876 22 O 3.284202 3.131865 6.299246 5.448621 1.219357 23 O 3.419368 4.133895 5.666553 5.666496 1.409297 16 17 18 19 20 16 C 0.000000 17 C 1.377570 0.000000 18 C 2.314834 1.489729 0.000000 19 H 1.092000 2.225875 3.364708 0.000000 20 H 2.225878 1.091998 2.257894 2.730943 0.000000 21 O 3.521025 2.505963 1.219356 4.551683 2.930830 22 O 2.505967 3.521029 3.406879 2.930831 4.551689 23 O 2.352372 2.352373 1.409300 3.359583 3.359586 21 22 23 21 O 0.000000 22 O 4.440985 0.000000 23 O 2.236419 2.236420 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): 1.2500949 0.8507345 0.6471513 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.8574343669 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.564976856717E-01 A.U. after 13 cycles Convg = 0.6822D-08 -V/T = 0.9988 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.60D-01 Max=4.09D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.09D-02 Max=4.28D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.64D-03 Max=1.45D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.48D-03 Max=1.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=3.18D-04 Max=2.60D-03 LinEq1: Iter= 5 NonCon= 72 RMS=5.62D-05 Max=5.61D-04 LinEq1: Iter= 6 NonCon= 72 RMS=8.97D-06 Max=8.40D-05 LinEq1: Iter= 7 NonCon= 70 RMS=1.59D-06 Max=1.21D-05 LinEq1: Iter= 8 NonCon= 33 RMS=2.28D-07 Max=2.68D-06 LinEq1: Iter= 9 NonCon= 4 RMS=3.79D-08 Max=4.25D-07 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=6.04D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 96.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000348424 0.000027687 0.000608101 2 6 -0.000347803 -0.000027237 0.000608394 3 6 -0.011922423 -0.004198935 0.010485357 4 6 -0.000262225 -0.002438239 -0.001191773 5 6 -0.000262856 0.002438674 -0.001190551 6 6 -0.011927026 0.004201415 0.010490081 7 1 0.000498164 0.000018752 0.000107662 8 1 0.000497799 -0.000018804 0.000107700 9 1 -0.000771249 -0.000249375 0.000503982 10 1 0.000766939 0.000206984 -0.000432601 11 1 0.000766962 -0.000207115 -0.000432562 12 1 -0.000771213 0.000249430 0.000504039 13 1 -0.000338054 0.000140719 -0.000579062 14 1 -0.000338344 -0.000140688 -0.000579548 15 6 0.002295843 -0.000169437 -0.000575934 16 6 0.010515626 -0.002392525 -0.011789038 17 6 0.010513058 0.002391083 -0.011785574 18 6 0.002295878 0.000168910 -0.000574296 19 1 -0.000570259 0.000146685 0.000967229 20 1 -0.000570247 -0.000146817 0.000967293 21 8 -0.000449199 -0.000464162 0.000543656 22 8 -0.000450050 0.000463340 0.000543847 23 8 0.001179105 -0.000000348 0.002693596 ------------------------------------------------------------------- Cartesian Forces: Max 0.011927026 RMS 0.003983221 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25873 NET REACTION COORDINATE UP TO THIS POINT = 0.77626 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.483630 0.761468 -0.525508 2 6 0 -2.483680 -0.761318 -0.525558 3 6 0 -1.438303 -1.374902 0.336417 4 6 0 -0.930838 -0.714002 1.415803 5 6 0 -0.930759 0.713961 1.415814 6 6 0 -1.438163 1.374934 0.336443 7 1 0 -2.411684 1.146027 -1.577093 8 1 0 -2.411688 -1.145814 -1.577163 9 1 0 -1.265640 -2.454287 0.198955 10 1 0 -0.386924 -1.244235 2.212655 11 1 0 -0.386780 1.244122 2.212670 12 1 0 -1.265406 2.454308 0.199008 13 1 0 -3.473781 -1.123198 -0.125043 14 1 0 -3.473681 1.123386 -0.124900 15 6 0 1.393193 1.139143 -0.255691 16 6 0 0.244105 0.685786 -1.089307 17 6 0 0.244075 -0.685763 -1.089324 18 6 0 1.393136 -1.139187 -0.255716 19 1 0 -0.271765 1.369829 -1.765659 20 1 0 -0.271836 -1.369770 -1.765679 21 8 0 1.866055 -2.220966 0.047838 22 8 0 1.866167 2.220895 0.047873 23 8 0 2.076609 -0.000043 0.214907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522786 0.000000 3 C 2.529763 1.487380 0.000000 4 C 2.890825 2.486451 1.363592 0.000000 5 C 2.486444 2.890837 2.405421 1.427964 0.000000 6 C 1.487381 2.529767 2.749835 2.405421 1.363593 7 H 1.122004 2.179191 3.311204 3.822309 3.367093 8 H 2.179192 1.122004 2.159108 3.367080 3.822281 9 H 3.514176 2.207869 1.101718 2.149745 3.410380 10 H 3.989557 3.482443 2.154702 1.100892 2.182944 11 H 3.482436 3.989571 3.388999 2.182945 1.100892 12 H 2.207873 3.514177 3.835573 3.410384 2.149747 13 H 2.166273 1.127684 2.102254 3.001368 3.495191 14 H 1.127684 2.166273 3.255306 3.495113 3.001313 15 C 3.904510 4.326051 3.832542 3.410155 2.894039 16 C 2.786420 3.138906 3.018215 3.100883 2.767080 17 C 3.138908 2.786429 2.310421 2.767107 3.100836 18 C 4.326037 3.904524 2.902281 2.894065 3.410083 19 H 2.607762 3.312431 3.648709 3.859848 3.314544 20 H 3.312436 2.607751 2.404055 3.314535 3.859795 21 O 5.305036 4.623803 3.423140 3.459029 4.278706 22 O 4.623790 5.305053 4.892089 4.278796 3.459033 23 O 4.682296 4.682314 3.776190 3.316116 3.316058 6 7 8 9 10 6 C 0.000000 7 H 2.159111 0.000000 8 H 3.311164 2.291841 0.000000 9 H 3.835570 4.174929 2.485986 0.000000 10 H 3.389000 4.916828 4.297916 2.508258 0.000000 11 H 2.154704 4.297926 4.916796 4.301823 2.488357 12 H 1.101718 2.485978 4.174880 4.908596 4.301828 13 H 3.255361 2.895839 1.799224 2.598588 3.874038 14 H 2.102248 1.799226 2.895888 4.216642 4.538487 15 C 2.902205 4.027808 4.630813 4.493199 3.865493 16 C 2.310349 2.739156 3.262821 3.714702 3.876356 17 C 3.018146 3.262887 2.739108 2.658305 3.407803 18 C 3.832455 4.630864 4.027773 3.000885 3.045079 19 H 2.404026 2.159837 3.308060 4.412636 4.761677 20 H 3.648648 3.308134 2.159783 2.454305 3.981978 21 O 4.891998 5.681206 4.700603 3.144009 3.273584 22 O 3.423087 4.700625 5.681155 5.629243 4.665815 23 O 3.776103 4.966842 4.966802 4.146589 3.407053 11 12 13 14 15 11 H 0.000000 12 H 2.508260 0.000000 13 H 4.538578 4.216691 0.000000 14 H 3.873986 2.598605 2.246584 0.000000 15 C 3.045018 3.000759 5.368677 4.868656 0.000000 16 C 3.407757 2.658204 4.245575 3.865683 1.490252 17 C 3.876287 3.714617 3.865701 4.245567 2.312076 18 C 3.865385 4.493087 4.868698 5.368637 2.278330 19 H 3.981976 2.454248 4.377180 3.606256 2.259492 20 H 4.761608 4.412567 3.606236 4.377190 3.368535 21 O 4.665683 5.629129 5.454250 6.302961 3.406767 22 O 3.273562 3.143895 6.303008 5.454205 1.219034 23 O 3.406947 4.146463 5.673084 5.673031 1.409349 16 17 18 19 20 16 C 0.000000 17 C 1.371549 0.000000 18 C 2.312072 1.490248 0.000000 19 H 1.091553 2.224629 3.368529 0.000000 20 H 2.224631 1.091552 2.259489 2.739599 0.000000 21 O 3.517532 2.506155 1.219034 4.555530 2.929839 22 O 2.506157 3.517536 3.406769 2.929841 4.555536 23 O 2.351469 2.351471 1.409351 3.363636 3.363639 21 22 23 21 O 0.000000 22 O 4.441861 0.000000 23 O 2.237129 2.237130 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): 1.2468616 0.8476887 0.6455952 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.5079174534 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.591019296600E-01 A.U. after 13 cycles Convg = 0.5569D-08 -V/T = 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.01D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.02D-02 Max=4.69D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.32D-03 Max=1.37D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.33D-03 Max=1.62D-02 LinEq1: Iter= 4 NonCon= 72 RMS=2.42D-04 Max=2.57D-03 LinEq1: Iter= 5 NonCon= 72 RMS=4.81D-05 Max=4.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=7.86D-06 Max=6.48D-05 LinEq1: Iter= 7 NonCon= 66 RMS=1.41D-06 Max=1.14D-05 LinEq1: Iter= 8 NonCon= 29 RMS=2.27D-07 Max=3.08D-06 LinEq1: Iter= 9 NonCon= 2 RMS=3.82D-08 Max=3.50D-07 LinEq1: Iter= 10 NonCon= 0 RMS=5.85D-09 Max=6.18D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 95.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000842069 0.000044214 0.000844541 2 6 -0.000841409 -0.000043672 0.000844817 3 6 -0.012289874 -0.004191938 0.010422797 4 6 -0.000099466 -0.001967844 -0.000908367 5 6 -0.000100215 0.001968177 -0.000907202 6 6 -0.012293604 0.004194082 0.010426720 7 1 0.000574944 -0.000002457 0.000130567 8 1 0.000574628 0.000002407 0.000130608 9 1 -0.001013120 -0.000319302 0.000686824 10 1 0.000751288 0.000190967 -0.000423488 11 1 0.000751279 -0.000191083 -0.000423443 12 1 -0.001013159 0.000319404 0.000686946 13 1 -0.000411698 0.000138930 -0.000689190 14 1 -0.000411969 -0.000138877 -0.000689628 15 6 0.002870935 -0.000235996 -0.001131398 16 6 0.010737828 -0.001798244 -0.012065344 17 6 0.010736064 0.001797022 -0.012062643 18 6 0.002870902 0.000235459 -0.001129801 19 1 -0.000394261 0.000146357 0.000766786 20 1 -0.000394247 -0.000146476 0.000766859 21 8 -0.000481412 -0.000550036 0.000762567 22 8 -0.000482226 0.000549231 0.000762698 23 8 0.001200859 -0.000000324 0.003197774 ------------------------------------------------------------------- Cartesian Forces: Max 0.012293604 RMS 0.004058311 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25872 NET REACTION COORDINATE UP TO THIS POINT = 1.03499 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.484850 0.761496 -0.524458 2 6 0 -2.484899 -0.761344 -0.524508 3 6 0 -1.452132 -1.379442 0.348185 4 6 0 -0.930947 -0.716199 1.414743 5 6 0 -0.930869 0.716159 1.414756 6 6 0 -1.451995 1.379476 0.348214 7 1 0 -2.403634 1.145864 -1.575505 8 1 0 -2.403642 -1.145651 -1.575575 9 1 0 -1.280600 -2.458728 0.209225 10 1 0 -0.376856 -1.242069 2.207519 11 1 0 -0.376712 1.241955 2.207535 12 1 0 -1.280366 2.458750 0.209280 13 1 0 -3.480050 -1.121615 -0.134655 14 1 0 -3.479953 1.121804 -0.134517 15 6 0 1.396717 1.138866 -0.257277 16 6 0 0.256333 0.683569 -1.102754 17 6 0 0.256301 -0.683547 -1.102769 18 6 0 1.396661 -1.138912 -0.257300 19 1 0 -0.277261 1.373550 -1.758370 20 1 0 -0.277331 -1.373492 -1.758389 21 8 0 1.865655 -2.221456 0.048577 22 8 0 1.865766 2.221384 0.048612 23 8 0 2.077609 -0.000043 0.217781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522840 0.000000 3 C 2.532119 1.486689 0.000000 4 C 2.891142 2.485458 1.359806 0.000000 5 C 2.485451 2.891154 2.408491 1.432358 0.000000 6 C 1.486690 2.532123 2.758918 2.408491 1.359807 7 H 1.122067 2.179138 3.314077 3.818072 3.360856 8 H 2.179140 1.122068 2.158907 3.360842 3.818046 9 H 3.515444 2.206765 1.101631 2.147542 3.414018 10 H 3.990189 3.484094 2.152257 1.100931 2.184046 11 H 3.484089 3.990203 3.389016 2.184047 1.100931 12 H 2.206768 3.515444 3.844543 3.414021 2.147544 13 H 2.165288 1.127876 2.100491 3.010469 3.503771 14 H 1.127877 2.165288 3.255962 3.503697 3.010420 15 C 3.909010 4.330030 3.850246 3.413933 2.896900 16 C 2.802603 3.152221 3.046324 3.115570 2.783589 17 C 3.152222 2.802609 2.346972 2.783611 3.115522 18 C 4.330017 3.909023 2.922342 2.896925 3.413862 19 H 2.602038 3.309661 3.660171 3.855257 3.305767 20 H 3.309668 2.602027 2.412021 3.305755 3.855205 21 O 5.305965 4.624681 3.436053 3.457338 4.279786 22 O 4.624667 5.305980 4.905521 4.279873 3.457343 23 O 4.684751 4.684768 3.791940 3.316173 3.316116 6 7 8 9 10 6 C 0.000000 7 H 2.158909 0.000000 8 H 3.314040 2.291516 0.000000 9 H 3.844542 4.176069 2.484130 0.000000 10 H 3.389017 4.911347 4.292896 2.508025 0.000000 11 H 2.152259 4.292906 4.911316 4.301779 2.484024 12 H 1.101631 2.484121 4.176022 4.917477 4.301785 13 H 3.256013 2.894163 1.798744 2.596864 3.889742 14 H 2.100485 1.798747 2.894209 4.216102 4.549971 15 C 2.922272 4.022492 4.625976 4.508695 3.858709 16 C 2.346909 2.740919 3.262679 3.735971 3.881613 17 C 3.046259 3.262741 2.740872 2.689732 3.416261 18 C 3.850164 4.626025 4.022461 3.021140 3.038312 19 H 2.411998 2.146333 3.301710 4.423174 4.751805 20 H 3.660116 3.301783 2.146283 2.460851 3.969333 21 O 4.905435 5.674797 4.692773 3.159276 3.263293 22 O 3.436002 4.692790 5.674747 5.641707 4.656795 23 O 3.791858 4.960899 4.960862 4.162063 3.395008 11 12 13 14 15 11 H 0.000000 12 H 2.508028 0.000000 13 H 4.550057 4.216148 0.000000 14 H 3.889697 2.596883 2.243418 0.000000 15 C 3.038252 3.021017 5.376585 4.878245 0.000000 16 C 3.416219 2.689636 4.261040 3.884503 1.490840 17 C 3.881543 3.735886 3.884516 4.261032 2.310107 18 C 3.858599 4.508585 4.878283 5.376548 2.277778 19 H 3.969333 2.460797 4.372660 3.599654 2.260654 20 H 4.751736 4.423107 3.599634 4.372671 3.371605 21 O 4.656664 5.641595 5.460749 6.307649 3.406643 22 O 3.263271 3.159162 6.307692 5.460708 1.218778 23 O 3.394903 4.161938 5.680643 5.680594 1.409400 16 17 18 19 20 16 C 0.000000 17 C 1.367116 0.000000 18 C 2.310103 1.490837 0.000000 19 H 1.091159 2.223993 3.371600 0.000000 20 H 2.223995 1.091158 2.260651 2.747042 0.000000 21 O 3.514918 2.506149 1.218777 4.558641 2.928576 22 O 2.506151 3.514922 3.406645 2.928578 4.558646 23 O 2.351209 2.351211 1.409402 3.367097 3.367099 21 22 23 21 O 0.000000 22 O 4.442840 0.000000 23 O 2.237907 2.237908 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): 1.2434522 0.8443772 0.6439214 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.1197090729 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.616713739782E-01 A.U. after 13 cycles Convg = 0.3693D-08 -V/T = 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.58D-01 Max=3.93D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.95D-02 Max=4.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.01D-03 Max=1.26D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.18D-03 Max=1.40D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.77D-04 Max=2.52D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.91D-05 Max=3.85D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.63D-06 Max=5.58D-05 LinEq1: Iter= 7 NonCon= 64 RMS=1.29D-06 Max=1.32D-05 LinEq1: Iter= 8 NonCon= 28 RMS=2.21D-07 Max=2.94D-06 LinEq1: Iter= 9 NonCon= 2 RMS=3.55D-08 Max=2.60D-07 LinEq1: Iter= 10 NonCon= 0 RMS=5.14D-09 Max=5.47D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 94.00 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001317995 0.000049920 0.001021930 2 6 -0.001317377 -0.000049322 0.001022199 3 6 -0.011808989 -0.003783270 0.009722823 4 6 0.000036570 -0.001460607 -0.000655433 5 6 0.000035749 0.001460831 -0.000654399 6 6 -0.011811920 0.003785056 0.009725954 7 1 0.000605161 -0.000025749 0.000149566 8 1 0.000604898 0.000025701 0.000149609 9 1 -0.001184853 -0.000349161 0.000821523 10 1 0.000671482 0.000161081 -0.000385976 11 1 0.000671440 -0.000161174 -0.000385925 12 1 -0.001184930 0.000349290 0.000821674 13 1 -0.000445539 0.000117077 -0.000742119 14 1 -0.000445774 -0.000117010 -0.000742497 15 6 0.003270513 -0.000263296 -0.001637092 16 6 0.010273923 -0.001243330 -0.011483254 17 6 0.010272819 0.001242325 -0.011481289 18 6 0.003270467 0.000262771 -0.001635649 19 1 -0.000189127 0.000126186 0.000519522 20 1 -0.000189111 -0.000126286 0.000519592 21 8 -0.000462942 -0.000571193 0.000938023 22 8 -0.000463692 0.000570440 0.000938080 23 8 0.001109227 -0.000000282 0.003453139 ------------------------------------------------------------------- Cartesian Forces: Max 0.011811920 RMS 0.003876307 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25873 NET REACTION COORDINATE UP TO THIS POINT = 1.29372 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.486674 0.761522 -0.523159 2 6 0 -2.486722 -0.761370 -0.523208 3 6 0 -1.465965 -1.383658 0.359584 4 6 0 -0.930903 -0.717893 1.413940 5 6 0 -0.930825 0.717853 1.413954 6 6 0 -1.465831 1.383695 0.359618 7 1 0 -2.394911 1.145411 -1.573640 8 1 0 -2.394922 -1.145199 -1.573709 9 1 0 -1.298431 -2.463657 0.221669 10 1 0 -0.367602 -1.240190 2.202642 11 1 0 -0.367459 1.240074 2.202659 12 1 0 -1.298198 2.463681 0.221726 13 1 0 -3.487035 -1.120345 -0.145233 14 1 0 -3.486942 1.120535 -0.145100 15 6 0 1.400840 1.138558 -0.259500 16 6 0 0.268501 0.681936 -1.116078 17 6 0 0.268468 -0.681914 -1.116090 18 6 0 1.400784 -1.138604 -0.259522 19 1 0 -0.279929 1.376659 -1.753638 20 1 0 -0.279999 -1.376603 -1.753656 21 8 0 1.865268 -2.221973 0.049496 22 8 0 1.865379 2.221900 0.049531 23 8 0 2.078565 -0.000043 0.220964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522892 0.000000 3 C 2.534341 1.486106 0.000000 4 C 2.891616 2.484956 1.356908 0.000000 5 C 2.484950 2.891628 2.411310 1.435746 0.000000 6 C 1.486107 2.534344 2.767353 2.411310 1.356909 7 H 1.122186 2.178910 3.316096 3.813247 3.354411 8 H 2.178912 1.122186 2.158112 3.354398 3.813223 9 H 3.516884 2.205598 1.101583 2.145758 3.417408 10 H 3.990903 3.485714 2.150313 1.100978 2.184761 11 H 3.485709 3.990915 3.389338 2.184761 1.100978 12 H 2.205601 3.516884 3.853462 3.417410 2.145760 13 H 2.164480 1.127987 2.099738 3.021060 3.513437 14 H 1.127988 2.164480 3.257306 3.513369 3.021015 15 C 3.914644 4.335021 3.868257 3.418163 2.900708 16 C 2.819375 3.166367 3.074513 3.130348 2.800131 17 C 3.166368 2.819378 2.382922 2.800149 3.130300 18 C 4.335010 3.914657 2.943058 2.900730 3.418092 19 H 2.600422 3.309843 3.673111 3.852851 3.300201 20 H 3.309851 2.600411 2.423293 3.300188 3.852800 21 O 5.307408 4.626140 3.449063 3.455797 4.280474 22 O 4.626126 5.307421 4.918744 4.280559 3.455802 23 O 4.687761 4.687777 3.807531 3.315930 3.315875 6 7 8 9 10 6 C 0.000000 7 H 2.158114 0.000000 8 H 3.316061 2.290610 0.000000 9 H 3.853462 4.177413 2.482742 0.000000 10 H 3.389338 4.905240 4.287176 2.507502 0.000000 11 H 2.150314 4.287186 4.905210 4.302168 2.480263 12 H 1.101583 2.482732 4.177368 4.927338 4.302173 13 H 3.257354 2.892531 1.798297 2.594050 3.906116 14 H 2.099734 1.798299 2.892574 4.215511 4.562367 15 C 2.942992 4.016807 4.620660 4.526979 3.853307 16 C 2.382866 2.741886 3.262157 3.760265 3.887557 17 C 3.074451 3.262217 2.741841 2.723854 3.424945 18 C 3.868179 4.620707 4.016779 3.045172 3.033111 19 H 2.423275 2.135187 3.296261 4.437027 4.744232 20 H 3.673059 3.296333 2.135141 2.474025 3.959619 21 O 4.918662 5.667713 4.684384 3.177585 3.253560 22 O 3.449015 4.684398 5.667665 5.656304 4.648458 23 O 3.807453 4.954256 4.954222 4.180131 3.383599 11 12 13 14 15 11 H 0.000000 12 H 2.507506 0.000000 13 H 4.562448 4.215556 0.000000 14 H 3.906077 2.594071 2.240880 0.000000 15 C 3.033054 3.045051 5.385817 4.889154 0.000000 16 C 3.424906 2.723762 4.277243 3.903655 1.491449 17 C 3.887485 3.760182 3.903664 4.277237 2.308708 18 C 3.853197 4.526871 4.889189 5.385784 2.277162 19 H 3.959622 2.473975 4.371215 3.596933 2.261444 20 H 4.744162 4.436963 3.596912 4.371228 3.373983 21 O 4.648328 5.656194 5.467966 6.313191 3.406514 22 O 3.253539 3.177472 6.313230 5.467927 1.218576 23 O 3.383495 4.180007 5.689031 5.688986 1.409457 16 17 18 19 20 16 C 0.000000 17 C 1.363850 0.000000 18 C 2.308705 1.491447 0.000000 19 H 1.090825 2.223720 3.373978 0.000000 20 H 2.223722 1.090825 2.261441 2.753262 0.000000 21 O 3.512963 2.506021 1.218575 4.561065 2.927146 22 O 2.506023 3.512967 3.406516 2.927148 4.561070 23 O 2.351405 2.351407 1.409459 3.369994 3.369995 21 22 23 21 O 0.000000 22 O 4.443873 0.000000 23 O 2.238720 2.238721 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): 1.2399733 0.8408310 0.6421493 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.7015852003 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.640930918232E-01 A.U. after 13 cycles Convg = 0.2723D-08 -V/T = 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.57D-01 Max=3.86D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.90D-02 Max=5.09D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.72D-03 Max=1.14D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.13D-03 Max=1.22D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.74D-04 Max=2.46D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.75D-05 Max=2.74D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.26D-06 Max=4.68D-05 LinEq1: Iter= 7 NonCon= 66 RMS=1.18D-06 Max=1.36D-05 LinEq1: Iter= 8 NonCon= 26 RMS=2.11D-07 Max=2.59D-06 LinEq1: Iter= 9 NonCon= 2 RMS=3.21D-08 Max=2.51D-07 LinEq1: Iter= 10 NonCon= 0 RMS=4.49D-09 Max=4.53D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 92.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001706221 0.000044511 0.001128647 2 6 -0.001705688 -0.000043894 0.001128916 3 6 -0.010919957 -0.003188417 0.008773304 4 6 0.000118008 -0.001042318 -0.000481625 5 6 0.000117157 0.001042451 -0.000480747 6 6 -0.010922201 0.003189872 0.008775722 7 1 0.000594959 -0.000045251 0.000164458 8 1 0.000594749 0.000045207 0.000164501 9 1 -0.001276425 -0.000340730 0.000896645 10 1 0.000564348 0.000126466 -0.000335395 11 1 0.000564277 -0.000126536 -0.000335338 12 1 -0.001276519 0.000340870 0.000896806 13 1 -0.000445420 0.000085524 -0.000743111 14 1 -0.000445610 -0.000085445 -0.000743426 15 6 0.003486331 -0.000255834 -0.002001083 16 6 0.009511231 -0.000840009 -0.010485416 17 6 0.009510628 0.000839182 -0.010484081 18 6 0.003486301 0.000255337 -0.001999875 19 1 -0.000012858 0.000099974 0.000291047 20 1 -0.000012837 -0.000100054 0.000291102 21 8 -0.000395591 -0.000540792 0.001052534 22 8 -0.000396258 0.000540120 0.001052516 23 8 0.000967596 -0.000000233 0.003473896 ------------------------------------------------------------------- Cartesian Forces: Max 0.010922201 RMS 0.003577533 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25875 NET REACTION COORDINATE UP TO THIS POINT = 1.55246 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.489097 0.761536 -0.521637 2 6 0 -2.489144 -0.761383 -0.521686 3 6 0 -1.479740 -1.387439 0.370635 4 6 0 -0.930763 -0.719199 1.413298 5 6 0 -0.930687 0.719158 1.413313 6 6 0 -1.479610 1.387477 0.370671 7 1 0 -2.385803 1.144699 -1.571483 8 1 0 -2.385817 -1.144487 -1.571550 9 1 0 -1.318694 -2.468814 0.235937 10 1 0 -0.359318 -1.238632 2.198090 11 1 0 -0.359176 1.238515 2.198108 12 1 0 -1.318462 2.468840 0.235996 13 1 0 -3.494525 -1.119478 -0.156421 14 1 0 -3.494435 1.119670 -0.156292 15 6 0 1.405502 1.138243 -0.262290 16 6 0 0.280624 0.680709 -1.129177 17 6 0 0.280591 -0.680689 -1.129189 18 6 0 1.405445 -1.138289 -0.262310 19 1 0 -0.280086 1.379180 -1.751313 20 1 0 -0.280155 -1.379124 -1.751331 21 8 0 1.864938 -2.222492 0.050579 22 8 0 1.865048 2.222419 0.050614 23 8 0 2.079467 -0.000043 0.224353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522919 0.000000 3 C 2.536344 1.485624 0.000000 4 C 2.892223 2.484853 1.354646 0.000000 5 C 2.484848 2.892233 2.413792 1.438357 0.000000 6 C 1.485625 2.536348 2.774916 2.413791 1.354647 7 H 1.122345 2.178509 3.317302 3.807909 3.347753 8 H 2.178510 1.122346 2.156869 3.347741 3.807885 9 H 3.518369 2.204375 1.101568 2.144254 3.420517 10 H 3.991684 3.487278 2.148739 1.101026 2.185241 11 H 3.487275 3.991696 3.389831 2.185242 1.101026 12 H 2.204378 3.518369 3.861998 3.420518 2.144255 13 H 2.163905 1.128026 2.099750 3.032675 3.523907 14 H 1.128026 2.163905 3.259179 3.523842 3.032635 15 C 3.921360 4.340983 3.886423 3.422838 2.905350 16 C 2.836722 3.181240 3.102508 3.145056 2.816560 17 C 3.181242 2.836724 2.418209 2.816576 3.145009 18 C 4.340973 3.921373 2.964286 2.905369 3.422768 19 H 2.602560 3.312692 3.687277 3.852446 3.297540 20 H 3.312702 2.602549 2.437583 3.297524 3.852396 21 O 5.309376 4.628214 3.462170 3.454394 4.280873 22 O 4.628199 5.309387 4.931643 4.280956 3.454400 23 O 4.691298 4.691313 3.822855 3.315458 3.315404 6 7 8 9 10 6 C 0.000000 7 H 2.156870 0.000000 8 H 3.317270 2.289186 0.000000 9 H 3.861998 4.178871 2.481854 0.000000 10 H 3.389832 4.898631 4.280858 2.506750 0.000000 11 H 2.148741 4.280868 4.898601 4.302915 2.477147 12 H 1.101568 2.481843 4.178828 4.937654 4.302920 13 H 3.259223 2.891049 1.797902 2.590154 3.922683 14 H 2.099746 1.797904 2.891090 4.214845 4.575332 15 C 2.964224 4.010987 4.615096 4.547563 3.849363 16 C 2.418158 2.742399 3.261432 3.786931 3.894111 17 C 3.102450 3.261490 2.742357 2.760194 3.433885 18 C 3.886349 4.615141 4.010962 3.072374 3.029526 19 H 2.437569 2.126350 3.291704 4.453642 4.738882 20 H 3.687230 3.291775 2.126308 2.493034 3.952712 21 O 4.931566 5.660199 4.675715 3.198522 3.244550 22 O 3.462124 4.675725 5.660153 5.672586 4.640941 23 O 3.822780 4.947130 4.947098 4.200293 3.373042 11 12 13 14 15 11 H 0.000000 12 H 2.506753 0.000000 13 H 4.575408 4.214887 0.000000 14 H 3.922649 2.590175 2.239149 0.000000 15 C 3.029472 3.072256 5.396182 4.901118 0.000000 16 C 3.433849 2.760107 4.294029 3.923043 1.492039 17 C 3.894040 3.786850 3.923049 4.294024 2.307694 18 C 3.849253 4.547457 4.901151 5.396152 2.276532 19 H 3.952717 2.492987 4.372596 3.597705 2.261956 20 H 4.738813 4.453580 3.597684 4.372610 3.375769 21 O 4.640812 5.672479 5.475704 6.319472 3.406393 22 O 3.244530 3.198410 6.319507 5.475667 1.218413 23 O 3.372939 4.200172 5.698027 5.697985 1.409520 16 17 18 19 20 16 C 0.000000 17 C 1.361397 0.000000 18 C 2.307690 1.492037 0.000000 19 H 1.090555 2.223613 3.375766 0.000000 20 H 2.223614 1.090554 2.261953 2.758304 0.000000 21 O 3.511474 2.505827 1.218413 4.562892 2.925675 22 O 2.505829 3.511478 3.406394 2.925678 4.562896 23 O 2.351872 2.351874 1.409521 3.372388 3.372389 21 22 23 21 O 0.000000 22 O 4.444912 0.000000 23 O 2.239531 2.239531 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): 1.2365118 0.8370793 0.6402939 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.2617822562 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.663202532540E-01 A.U. after 12 cycles Convg = 0.8114D-08 -V/T = 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.56D-01 Max=3.80D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.86D-02 Max=5.16D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.47D-03 Max=1.02D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.11D-03 Max=1.15D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.71D-04 Max=2.40D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.78D-05 Max=1.55D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.41D-06 Max=3.40D-05 LinEq1: Iter= 7 NonCon= 64 RMS=9.58D-07 Max=1.10D-05 LinEq1: Iter= 8 NonCon= 24 RMS=1.94D-07 Max=2.09D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.88D-08 Max=2.25D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.93D-09 Max=3.47D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 91.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001983670 0.000032876 0.001173079 2 6 -0.001983244 -0.000032271 0.001173352 3 6 -0.009897959 -0.002566649 0.007780769 4 6 0.000140790 -0.000734408 -0.000375057 5 6 0.000139960 0.000734472 -0.000374335 6 6 -0.009899661 0.002567824 0.007782603 7 1 0.000554259 -0.000057738 0.000175041 8 1 0.000554096 0.000057700 0.000175081 9 1 -0.001294895 -0.000304253 0.000916177 10 1 0.000454610 0.000093426 -0.000282567 11 1 0.000454518 -0.000093475 -0.000282507 12 1 -0.001294989 0.000304391 0.000916331 13 1 -0.000423010 0.000054555 -0.000704872 14 1 -0.000423157 -0.000054470 -0.000705126 15 6 0.003537474 -0.000224855 -0.002190710 16 6 0.008669398 -0.000573949 -0.009360418 17 6 0.008669141 0.000573256 -0.009359586 18 6 0.003537481 0.000224403 -0.002189764 19 1 0.000115679 0.000074076 0.000110292 20 1 0.000115705 -0.000074141 0.000110325 21 8 -0.000285300 -0.000478043 0.001104372 22 8 -0.000285879 0.000477466 0.001104284 23 8 0.000828651 -0.000000193 0.003303237 ------------------------------------------------------------------- Cartesian Forces: Max 0.009899661 RMS 0.003243199 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25877 NET REACTION COORDINATE UP TO THIS POINT = 1.81123 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.492094 0.761530 -0.519920 2 6 0 -2.492141 -0.761377 -0.519969 3 6 0 -1.493445 -1.390741 0.381363 4 6 0 -0.930598 -0.720213 1.412753 5 6 0 -0.930523 0.720173 1.412769 6 6 0 -1.493316 1.390781 0.381401 7 1 0 -2.376622 1.143794 -1.569022 8 1 0 -2.376638 -1.143583 -1.569088 9 1 0 -1.340832 -2.473949 0.251590 10 1 0 -0.352061 -1.237398 2.193887 11 1 0 -0.351921 1.237281 2.193906 12 1 0 -1.340602 2.473977 0.251652 13 1 0 -3.502345 -1.119013 -0.167855 14 1 0 -3.502257 1.119207 -0.167730 15 6 0 1.410614 1.137943 -0.265527 16 6 0 0.292742 0.679759 -1.142013 17 6 0 0.292708 -0.679740 -1.142023 18 6 0 1.410558 -1.137990 -0.265546 19 1 0 -0.278130 1.381158 -1.751106 20 1 0 -0.278199 -1.381104 -1.751123 21 8 0 1.864716 -2.222992 0.051801 22 8 0 1.864825 2.222919 0.051836 23 8 0 2.080332 -0.000044 0.227828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522907 0.000000 3 C 2.538087 1.485224 0.000000 4 C 2.892932 2.485060 1.352838 0.000000 5 C 2.485056 2.892942 2.415913 1.440385 0.000000 6 C 1.485225 2.538090 2.781521 2.415912 1.352838 7 H 1.122530 2.177966 3.317811 3.802169 3.340918 8 H 2.177967 1.122530 2.155314 3.340906 3.802145 9 H 3.519796 2.203116 1.101577 2.142938 3.423318 10 H 3.992519 3.488775 2.147444 1.101070 2.185600 11 H 3.488772 3.992529 3.390411 2.185600 1.101070 12 H 2.203118 3.519795 3.869914 3.423319 2.142939 13 H 2.163562 1.128007 2.100275 3.044872 3.534861 14 H 1.128007 2.163562 3.261390 3.534801 3.044835 15 C 3.929062 4.347833 3.904646 3.427921 2.910693 16 C 2.854644 3.196777 3.130192 3.159638 2.832829 17 C 3.196779 2.854645 2.452869 2.832843 3.159591 18 C 4.347824 3.929074 2.985901 2.910711 3.427852 19 H 2.607948 3.317831 3.702410 3.853762 3.297367 20 H 3.317842 2.607939 2.454468 3.297350 3.853713 21 O 5.311876 4.630922 3.475412 3.453160 4.281100 22 O 4.630907 5.311886 4.944198 4.281181 3.453166 23 O 4.695338 4.695352 3.837901 3.314874 3.314822 6 7 8 9 10 6 C 0.000000 7 H 2.155315 0.000000 8 H 3.317780 2.287377 0.000000 9 H 3.869915 4.180378 2.481459 0.000000 10 H 3.390412 4.891667 4.274072 2.505842 0.000000 11 H 2.147445 4.274082 4.891637 4.303924 2.474679 12 H 1.101577 2.481447 4.180336 4.947927 4.303928 13 H 3.261433 2.889778 1.797574 2.585329 3.939052 14 H 2.100272 1.797575 2.889816 4.214067 4.588524 15 C 2.985842 4.005282 4.609546 4.569861 3.846814 16 C 2.452823 2.742839 3.260761 3.815307 3.901216 17 C 3.130137 3.260817 2.742799 2.798177 3.443109 18 C 3.904575 4.609590 4.005260 3.101993 3.027460 19 H 2.454457 2.119709 3.288037 4.472357 4.735533 20 H 3.702366 3.288108 2.119670 2.516816 3.948317 21 O 4.944124 5.652545 4.667064 3.221557 3.236359 22 O 3.475367 4.667072 5.652499 5.690053 4.634302 23 O 3.837829 4.939784 4.939754 4.221982 3.363475 11 12 13 14 15 11 H 0.000000 12 H 2.505845 0.000000 13 H 4.588595 4.214107 0.000000 14 H 3.939021 2.585350 2.238220 0.000000 15 C 3.027409 3.101879 5.407453 4.913880 0.000000 16 C 3.443076 2.798094 4.311293 3.942633 1.492581 17 C 3.901145 3.815228 3.942637 4.311289 2.306931 18 C 3.846705 4.569757 4.913910 5.407426 2.275933 19 H 3.948324 2.516772 4.376426 3.601485 2.262289 20 H 4.735464 4.472299 3.601464 4.376441 3.377081 21 O 4.634175 5.689949 5.483826 6.326364 3.406287 22 O 3.236341 3.221447 6.326396 5.483790 1.218277 23 O 3.363374 4.221864 5.707445 5.707406 1.409586 16 17 18 19 20 16 C 0.000000 17 C 1.359500 0.000000 18 C 2.306928 1.492579 0.000000 19 H 1.090343 2.223542 3.377079 0.000000 20 H 2.223543 1.090343 2.262287 2.762262 0.000000 21 O 3.510308 2.505604 1.218277 4.564226 2.924277 22 O 2.505606 3.510310 3.406288 2.924280 4.564229 23 O 2.352461 2.352462 1.409587 3.374350 3.374350 21 22 23 21 O 0.000000 22 O 4.445911 0.000000 23 O 2.240307 2.240307 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): 1.2331260 0.8331431 0.6383632 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.8064976740 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.683413725001E-01 A.U. after 12 cycles Convg = 0.6022D-08 -V/T = 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.55D-01 Max=3.75D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.83D-02 Max=5.18D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.24D-03 Max=9.25D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.10D-03 Max=1.11D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.68D-04 Max=2.33D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.72D-05 Max=1.51D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.21D-06 Max=3.42D-05 LinEq1: Iter= 7 NonCon= 64 RMS=7.32D-07 Max=8.13D-06 LinEq1: Iter= 8 NonCon= 22 RMS=1.54D-07 Max=1.32D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.52D-08 Max=2.41D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=2.77D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 91.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002157417 0.000020800 0.001173703 2 6 -0.002157094 -0.000020229 0.001173970 3 6 -0.008888991 -0.002008264 0.006844731 4 6 0.000109201 -0.000519164 -0.000310861 5 6 0.000108412 0.000519185 -0.000310265 6 6 -0.008890254 0.002009216 0.006846091 7 1 0.000494478 -0.000062716 0.000181356 8 1 0.000494355 0.000062682 0.000181394 9 1 -0.001256696 -0.000252949 0.000892569 10 1 0.000355857 0.000065758 -0.000234301 11 1 0.000355753 -0.000065790 -0.000234237 12 1 -0.001256789 0.000253077 0.000892712 13 1 -0.000389710 0.000030355 -0.000642240 14 1 -0.000389819 -0.000030270 -0.000642441 15 6 0.003459144 -0.000182547 -0.002220846 16 6 0.007855680 -0.000402332 -0.008268209 17 6 0.007855644 0.000401734 -0.008267742 18 6 0.003459187 0.000182134 -0.002220166 19 1 0.000200063 0.000051321 -0.000019830 20 1 0.000200092 -0.000051373 -0.000019816 21 8 -0.000142827 -0.000400158 0.001102624 22 8 -0.000143318 0.000399681 0.001102483 23 8 0.000725049 -0.000000151 0.002999321 ------------------------------------------------------------------- Cartesian Forces: Max 0.008890254 RMS 0.002915052 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 2.07002 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.495632 0.761506 -0.518028 2 6 0 -2.495678 -0.761352 -0.518076 3 6 0 -1.507089 -1.393577 0.391798 4 6 0 -0.930489 -0.721010 1.412266 5 6 0 -0.930415 0.720969 1.412283 6 6 0 -1.506963 1.393618 0.391838 7 1 0 -2.367656 1.142778 -1.566251 8 1 0 -2.367675 -1.142567 -1.566316 9 1 0 -1.364272 -2.478865 0.268191 10 1 0 -0.345804 -1.236457 2.190017 11 1 0 -0.345666 1.236339 2.190037 12 1 0 -1.364044 2.478896 0.268256 13 1 0 -3.510375 -1.118881 -0.179220 14 1 0 -3.510290 1.119076 -0.179098 15 6 0 1.416081 1.137673 -0.269070 16 6 0 0.304905 0.679001 -1.154590 17 6 0 0.304871 -0.678983 -1.154600 18 6 0 1.416025 -1.137721 -0.269088 19 1 0 -0.274425 1.382654 -1.752711 20 1 0 -0.274494 -1.382601 -1.752728 21 8 0 1.864656 -2.223455 0.053132 22 8 0 1.864765 2.223381 0.053166 23 8 0 2.081198 -0.000044 0.231267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522858 0.000000 3 C 2.539564 1.484886 0.000000 4 C 2.893710 2.485490 1.351359 0.000000 5 C 2.485487 2.893719 2.417695 1.441979 0.000000 6 C 1.484887 2.539566 2.787196 2.417694 1.351359 7 H 1.122728 2.177331 3.317774 3.796144 3.333953 8 H 2.177332 1.122728 2.153561 3.333941 3.796121 9 H 3.521097 2.201851 1.101601 2.141759 3.425802 10 H 3.993384 3.490193 2.146360 1.101108 2.185900 11 H 3.490191 3.993394 3.391021 2.185900 1.101108 12 H 2.201854 3.521096 3.877083 3.425802 2.141760 13 H 2.163412 1.127945 2.101113 3.057277 3.546001 14 H 1.127946 2.163412 3.263765 3.545945 3.057243 15 C 3.937637 4.355475 3.922869 3.433364 2.916614 16 C 2.873156 3.212948 3.157566 3.174111 2.848968 17 C 3.212950 2.873156 2.487005 2.848979 3.174065 18 C 4.355467 3.937648 3.007796 2.916630 3.433296 19 H 2.616109 3.324914 3.718312 3.856540 3.299294 20 H 3.324926 2.616100 2.473541 3.299276 3.856493 21 O 5.314916 4.634279 3.488848 3.452163 4.281279 22 O 4.634264 5.314924 4.956457 4.281359 3.452170 23 O 4.699869 4.699883 3.852728 3.314334 3.314283 6 7 8 9 10 6 C 0.000000 7 H 2.153561 0.000000 8 H 3.317745 2.285345 0.000000 9 H 3.877084 4.181896 2.481517 0.000000 10 H 3.391022 4.884484 4.266944 2.504849 0.000000 11 H 2.146361 4.266954 4.884455 4.305089 2.472796 12 H 1.101601 2.481504 4.181856 4.957761 4.305093 13 H 3.263805 2.888730 1.797321 2.579824 3.954948 14 H 2.101110 1.797322 2.888767 4.213151 4.601653 15 C 3.007739 3.999921 4.604254 4.593296 3.845497 16 C 2.486963 2.743562 3.260415 3.844812 3.908811 17 C 3.157513 3.260471 2.743523 2.837244 3.452625 18 C 3.922800 4.604297 3.999901 3.133272 3.026713 19 H 2.473532 2.115165 3.285297 4.492566 4.733914 20 H 3.718271 3.285367 2.115129 2.544313 3.946097 21 O 4.956386 5.645032 4.658707 3.246146 3.229022 22 O 3.488804 4.658713 5.644987 5.708243 4.628524 23 O 3.852658 4.932485 4.932457 4.244665 3.354961 11 12 13 14 15 11 H 0.000000 12 H 2.504852 0.000000 13 H 4.601719 4.213190 0.000000 14 H 3.954920 2.579846 2.237957 0.000000 15 C 3.026665 3.133161 5.419417 4.927228 0.000000 16 C 3.452593 2.837164 4.328982 3.962444 1.493064 17 C 3.908741 3.844736 3.962447 4.328981 2.306337 18 C 3.845389 4.593195 4.927257 5.419392 2.275393 19 H 3.946105 2.544273 4.382343 3.607846 2.262525 20 H 4.733847 4.492511 3.607826 4.382360 3.378027 21 O 4.628398 5.708142 5.492271 6.333758 3.406203 22 O 3.229006 3.246038 6.333787 5.492236 1.218161 23 O 3.354861 4.244550 5.717166 5.717129 1.409651 16 17 18 19 20 16 C 0.000000 17 C 1.357984 0.000000 18 C 2.306335 1.493063 0.000000 19 H 1.090183 2.223436 3.378024 0.000000 20 H 2.223437 1.090183 2.262523 2.765255 0.000000 21 O 3.509369 2.505383 1.218161 4.565169 2.923034 22 O 2.505384 3.509371 3.406203 2.923038 4.565171 23 O 2.353066 2.353067 1.409652 3.375942 3.375942 21 22 23 21 O 0.000000 22 O 4.446836 0.000000 23 O 2.241022 2.241022 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): 1.2298479 0.8290336 0.6363580 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.3395492006 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.701626686380E-01 A.U. after 12 cycles Convg = 0.4743D-08 -V/T = 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.55D-01 Max=3.71D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.80D-02 Max=5.16D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.03D-03 Max=8.36D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.08D-03 Max=1.08D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.65D-04 Max=2.27D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.96D-05 Max=1.70D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.18D-06 Max=4.97D-05 LinEq1: Iter= 7 NonCon= 62 RMS=1.07D-06 Max=1.29D-05 LinEq1: Iter= 8 NonCon= 22 RMS=1.76D-07 Max=1.54D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.33D-08 Max=1.94D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.03D-09 Max=2.67D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 90.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002247952 0.000012073 0.001150030 2 6 -0.002247723 -0.000011552 0.001150289 3 6 -0.007956862 -0.001548733 0.006004880 4 6 0.000031227 -0.000371646 -0.000268190 5 6 0.000030511 0.000371642 -0.000267705 6 6 -0.007957804 0.001549516 0.006005891 7 1 0.000426278 -0.000061729 0.000183869 8 1 0.000426185 0.000061699 0.000183905 9 1 -0.001180925 -0.000198368 0.000840513 10 1 0.000273159 0.000044831 -0.000193656 11 1 0.000273053 -0.000044850 -0.000193592 12 1 -0.001181008 0.000198480 0.000840639 13 1 -0.000353619 0.000014403 -0.000568263 14 1 -0.000353699 -0.000014321 -0.000568420 15 6 0.003292418 -0.000138562 -0.002132665 16 6 0.007113129 -0.000289638 -0.007280577 17 6 0.007113217 0.000289111 -0.007280358 18 6 0.003292508 0.000138198 -0.002132221 19 1 0.000251894 0.000032834 -0.000108882 20 1 0.000251924 -0.000032876 -0.000108885 21 8 0.000017742 -0.000318915 0.001061157 22 8 0.000017336 0.000318531 0.001060976 23 8 0.000669011 -0.000000126 0.002621264 ------------------------------------------------------------------- Cartesian Forces: Max 0.007957804 RMS 0.002611840 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 2.32882 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.499678 0.761467 -0.515968 2 6 0 -2.499724 -0.761312 -0.516015 3 6 0 -1.520695 -1.395996 0.401971 4 6 0 -0.930529 -0.721643 1.411819 5 6 0 -0.930456 0.721603 1.411837 6 6 0 -1.520570 1.396038 0.402013 7 1 0 -2.359131 1.141724 -1.563164 8 1 0 -2.359152 -1.141514 -1.563229 9 1 0 -1.388496 -2.483433 0.285353 10 1 0 -0.340483 -1.235755 2.186443 11 1 0 -0.340347 1.235636 2.186465 12 1 0 -1.388269 2.483466 0.285420 13 1 0 -3.518553 -1.118989 -0.190269 14 1 0 -3.518470 1.119186 -0.190150 15 6 0 1.421815 1.137442 -0.272789 16 6 0 0.317162 0.678379 -1.166941 17 6 0 0.317129 -0.678361 -1.166950 18 6 0 1.421760 -1.137490 -0.272806 19 1 0 -0.269241 1.383731 -1.755882 20 1 0 -0.269309 -1.383678 -1.755900 21 8 0 1.864814 -2.223867 0.054539 22 8 0 1.864922 2.223792 0.054573 23 8 0 2.082120 -0.000044 0.234564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522779 0.000000 3 C 2.540800 1.484595 0.000000 4 C 2.894513 2.486060 1.350126 0.000000 5 C 2.486057 2.894521 2.419180 1.443246 0.000000 6 C 1.484595 2.540803 2.792033 2.419180 1.350126 7 H 1.122929 2.176656 3.317342 3.789930 3.326898 8 H 2.176658 1.122929 2.151693 3.326885 3.789906 9 H 3.522246 2.200619 1.101634 2.140692 3.427976 10 H 3.994251 3.491518 2.145441 1.101139 2.186168 11 H 3.491517 3.994259 3.391625 2.186169 1.101139 12 H 2.200621 3.522245 3.883470 3.427977 2.140693 13 H 2.163400 1.127855 2.102123 3.069600 3.557073 14 H 1.127855 2.163401 3.266168 3.557021 3.069568 15 C 3.946974 4.363817 3.941062 3.439132 2.923024 16 C 2.892275 3.229746 3.184687 3.188542 2.865051 17 C 3.229750 2.892275 2.520736 2.865061 3.188497 18 C 4.363810 3.946986 3.029882 2.923038 3.439065 19 H 2.626680 3.333696 3.734883 3.860601 3.303039 20 H 3.333710 2.626672 2.494499 3.303021 3.860555 21 O 5.318504 4.638296 3.502534 3.451496 4.281540 22 O 4.638280 5.318510 4.968496 4.281618 3.451504 23 O 4.704899 4.704912 3.867426 3.314014 3.313965 6 7 8 9 10 6 C 0.000000 7 H 2.151694 0.000000 8 H 3.317313 2.283238 0.000000 9 H 3.883471 4.183410 2.481970 0.000000 10 H 3.391626 4.877182 4.259571 2.503832 0.000000 11 H 2.145442 4.259581 4.877152 4.306311 2.471391 12 H 1.101634 2.481957 4.183371 4.966899 4.306314 13 H 3.266205 2.887893 1.797147 2.573921 3.970205 14 H 2.102120 1.797148 2.887928 4.212097 4.614493 15 C 3.029828 3.995078 4.599412 4.617370 3.845202 16 C 2.520696 2.744855 3.260630 3.874981 3.916834 17 C 3.184637 3.260685 2.744818 2.876912 3.462425 18 C 3.940996 4.599454 3.995059 3.165539 3.027055 19 H 2.494491 2.112664 3.283550 4.513794 4.733784 20 H 3.734844 3.283620 2.112631 2.574637 3.945759 21 O 4.968427 5.637897 4.650865 3.271799 3.222532 22 O 3.502491 4.650868 5.637851 5.726776 4.623543 23 O 3.867358 4.925462 4.925435 4.267901 3.347509 11 12 13 14 15 11 H 0.000000 12 H 2.503835 0.000000 13 H 4.614555 4.212134 0.000000 14 H 3.970179 2.573942 2.238175 0.000000 15 C 3.027009 3.165431 5.431900 4.941010 0.000000 16 C 3.462396 2.876836 4.347083 3.982525 1.493488 17 C 3.916766 3.874908 3.982526 4.347083 2.305862 18 C 3.845096 4.617272 4.941037 5.431877 2.274932 19 H 3.945769 2.574598 4.390078 3.616488 2.262719 20 H 4.733719 4.513741 3.616469 4.390097 3.378693 21 O 4.623419 5.726677 5.501030 6.341578 3.406140 22 O 3.222519 3.271693 6.341604 5.500995 1.218058 23 O 3.347412 4.267788 5.727134 5.727099 1.409710 16 17 18 19 20 16 C 0.000000 17 C 1.356740 0.000000 18 C 2.305861 1.493487 0.000000 19 H 1.090066 2.223262 3.378692 0.000000 20 H 2.223263 1.090065 2.262717 2.767409 0.000000 21 O 3.508599 2.505185 1.218058 4.565805 2.922000 22 O 2.505187 3.508601 3.406140 2.922004 4.565808 23 O 2.353625 2.353626 1.409711 3.377220 3.377220 21 22 23 21 O 0.000000 22 O 4.447659 0.000000 23 O 2.241656 2.241656 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): 1.2266904 0.8247550 0.6342746 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.8627996228 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.717988537811E-01 A.U. after 12 cycles Convg = 0.4007D-08 -V/T = 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=3.67D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.78D-02 Max=5.11D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.85D-03 Max=7.58D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.06D-03 Max=1.05D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.63D-04 Max=2.22D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.33D-05 Max=1.79D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.06D-06 Max=5.71D-05 LinEq1: Iter= 7 NonCon= 58 RMS=1.12D-06 Max=1.33D-05 LinEq1: Iter= 8 NonCon= 20 RMS=1.67D-07 Max=1.31D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.11D-08 Max=1.65D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=2.33D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 89.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002277821 0.000007718 0.001116867 2 6 -0.002277669 -0.000007255 0.001117109 3 6 -0.007121592 -0.001189993 0.005270010 4 6 -0.000082271 -0.000270757 -0.000232822 5 6 -0.000082900 0.000270748 -0.000232426 6 6 -0.007122292 0.001190642 0.005270760 7 1 0.000357854 -0.000057162 0.000183259 8 1 0.000357786 0.000057135 0.000183293 9 1 -0.001084772 -0.000148125 0.000773020 10 1 0.000206253 0.000030289 -0.000160787 11 1 0.000206149 -0.000030299 -0.000160725 12 1 -0.001084845 0.000148221 0.000773128 13 1 -0.000319231 0.000005225 -0.000492512 14 1 -0.000319287 -0.000005149 -0.000492634 15 6 0.003076365 -0.000099126 -0.001973898 16 6 0.006452970 -0.000213002 -0.006418667 17 6 0.006453120 0.000212535 -0.006418611 18 6 0.003076487 0.000098806 -0.001973634 19 1 0.000282548 0.000018788 -0.000168898 20 1 0.000282579 -0.000018825 -0.000168913 21 8 0.000181812 -0.000241263 0.000993945 22 8 0.000181474 0.000240958 0.000993749 23 8 0.000657283 -0.000000108 0.002219387 ------------------------------------------------------------------- Cartesian Forces: Max 0.007122292 RMS 0.002340466 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 2.58764 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.504202 0.761420 -0.513739 2 6 0 -2.504248 -0.761264 -0.513786 3 6 0 -1.534273 -1.398057 0.411905 4 6 0 -0.930815 -0.722153 1.411415 5 6 0 -0.930744 0.722113 1.411434 6 6 0 -1.534149 1.398101 0.411949 7 1 0 -2.351206 1.140684 -1.559764 8 1 0 -2.351228 -1.140474 -1.559827 9 1 0 -1.413070 -2.487584 0.302759 10 1 0 -0.336028 -1.235231 2.183129 11 1 0 -0.335895 1.235112 2.183152 12 1 0 -1.412845 2.487619 0.302828 13 1 0 -3.526848 -1.119254 -0.200831 14 1 0 -3.526766 1.119453 -0.200714 15 6 0 1.427742 1.137252 -0.276576 16 6 0 0.329551 0.677857 -1.179100 17 6 0 0.329518 -0.677841 -1.179109 18 6 0 1.427687 -1.137301 -0.276593 19 1 0 -0.262749 1.384450 -1.760452 20 1 0 -0.262816 -1.384398 -1.760470 21 8 0 1.865231 -2.224217 0.055994 22 8 0 1.865339 2.224142 0.056028 23 8 0 2.083158 -0.000044 0.237638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522684 0.000000 3 C 2.541834 1.484338 0.000000 4 C 2.895298 2.486688 1.349084 0.000000 5 C 2.486686 2.895305 2.420418 1.444266 0.000000 6 C 1.484339 2.541836 2.796158 2.420418 1.349084 7 H 1.123128 2.175982 3.316634 3.783593 3.319779 8 H 2.175983 1.123128 2.149766 3.319766 3.783569 9 H 3.523246 2.199453 1.101668 2.139728 3.429862 10 H 3.995083 3.492731 2.144653 1.101164 2.186411 11 H 3.492729 3.995090 3.392197 2.186411 1.101164 12 H 2.199455 3.523245 3.889103 3.429862 2.139729 13 H 2.163481 1.127745 2.103219 3.081625 3.567882 14 H 1.127745 2.163481 3.268514 3.567833 3.081595 15 C 3.956979 4.372777 3.959209 3.445214 2.929876 16 C 2.912017 3.247172 3.211629 3.203017 2.881174 17 C 3.247177 2.912017 2.554165 2.881184 3.202974 18 C 4.372771 3.956991 3.052086 2.929889 3.445149 19 H 2.639426 3.344036 3.752100 3.865855 3.308439 20 H 3.344051 2.639419 2.517142 3.308421 3.865810 21 O 5.322646 4.642976 3.516510 3.451266 4.282003 22 O 4.642960 5.322652 4.980395 4.282080 3.451275 23 O 4.710442 4.710455 3.882089 3.314096 3.314048 6 7 8 9 10 6 C 0.000000 7 H 2.149766 0.000000 8 H 3.316606 2.281158 0.000000 9 H 3.889104 4.184903 2.482755 0.000000 10 H 3.392198 4.869821 4.252027 2.502839 0.000000 11 H 2.144654 4.252037 4.869791 4.307511 2.470342 12 H 1.101668 2.482741 4.184866 4.975203 4.307514 13 H 3.268550 2.887239 1.797054 2.567876 3.984727 14 H 2.103217 1.797055 2.887273 4.210927 4.626883 15 C 3.052033 3.990869 4.595148 4.641690 3.845740 16 C 2.554127 2.746921 3.261573 3.905464 3.925237 17 C 3.211581 3.261627 2.746885 2.916799 3.472504 18 C 3.959144 4.595191 3.990852 3.198251 3.028286 19 H 2.517135 2.112191 3.282870 4.535716 4.734969 20 H 3.752064 3.282939 2.112160 2.607109 3.947099 21 O 4.980328 5.631303 4.643695 3.298108 3.216884 22 O 3.516468 4.643697 5.631258 5.745364 4.619290 23 O 3.882023 4.918892 4.918866 4.291353 3.341121 11 12 13 14 15 11 H 0.000000 12 H 2.502841 0.000000 13 H 4.626942 4.210963 0.000000 14 H 3.984702 2.567897 2.238706 0.000000 15 C 3.028243 3.198146 5.444770 4.955121 0.000000 16 C 3.472476 2.916726 4.365596 4.002927 1.493860 17 C 3.925171 3.905394 4.002928 4.365598 2.305477 18 C 3.845635 4.641594 4.955147 5.444750 2.274554 19 H 3.947109 2.607072 4.399465 3.627232 2.262909 20 H 4.734905 4.535667 3.627214 4.399485 3.379149 21 O 4.619168 5.745268 5.510120 6.349776 3.406094 22 O 3.216873 3.298003 6.349799 5.510086 1.217967 23 O 3.341026 4.291242 5.737338 5.737305 1.409762 16 17 18 19 20 16 C 0.000000 17 C 1.355698 0.000000 18 C 2.305476 1.493859 0.000000 19 H 1.089983 2.223012 3.379148 0.000000 20 H 2.223013 1.089983 2.262907 2.768847 0.000000 21 O 3.507963 2.505029 1.217967 4.566207 2.921202 22 O 2.505031 3.507964 3.406094 2.921206 4.566209 23 O 2.354109 2.354110 1.409762 3.378234 3.378234 21 22 23 21 O 0.000000 22 O 4.448358 0.000000 23 O 2.242193 2.242193 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): 1.2236541 0.8203082 0.6321075 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.3768558778 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.732684094483E-01 A.U. after 12 cycles Convg = 0.3551D-08 -V/T = 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=3.64D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.77D-02 Max=5.04D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.68D-03 Max=6.89D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.04D-03 Max=1.01D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.61D-04 Max=2.17D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.45D-05 Max=2.14D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.36D-06 Max=6.51D-05 LinEq1: Iter= 7 NonCon= 58 RMS=1.11D-06 Max=1.27D-05 LinEq1: Iter= 8 NonCon= 20 RMS=1.58D-07 Max=1.28D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.93D-08 Max=1.57D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=1.83D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 89.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002266044 0.000006863 0.001082412 2 6 -0.002265947 -0.000006459 0.001082628 3 6 -0.006383545 -0.000918007 0.004635022 4 6 -0.000218848 -0.000201227 -0.000195669 5 6 -0.000219383 0.000201223 -0.000195344 6 6 -0.006384067 0.000918552 0.004635583 7 1 0.000294381 -0.000051177 0.000180259 8 1 0.000294328 0.000051153 0.000180289 9 1 -0.000981395 -0.000105893 0.000699852 10 1 0.000152448 0.000020845 -0.000134211 11 1 0.000152353 -0.000020850 -0.000134152 12 1 -0.000981458 0.000105974 0.000699942 13 1 -0.000288432 0.000000473 -0.000420992 14 1 -0.000288472 -0.000000405 -0.000421087 15 6 0.002842827 -0.000067190 -0.001785894 16 6 0.005872969 -0.000159037 -0.005679489 17 6 0.005873147 0.000158618 -0.005679528 18 6 0.002842967 0.000066905 -0.001785765 19 1 0.000300273 0.000008785 -0.000209570 20 1 0.000300305 -0.000008816 -0.000209592 21 8 0.000336863 -0.000171073 0.000912466 22 8 0.000336584 0.000170833 0.000912270 23 8 0.000678146 -0.000000089 0.001830571 ------------------------------------------------------------------- Cartesian Forces: Max 0.006384067 RMS 0.002102235 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 2.84645 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.509173 0.761371 -0.511335 2 6 0 -2.509219 -0.761214 -0.511381 3 6 0 -1.547822 -1.399822 0.421613 4 6 0 -0.931443 -0.722567 1.411073 5 6 0 -0.931373 0.722527 1.411093 6 6 0 -1.547699 1.399867 0.421658 7 1 0 -2.343976 1.139685 -1.556056 8 1 0 -2.343999 -1.139475 -1.556118 9 1 0 -1.437653 -2.491295 0.320158 10 1 0 -0.332398 -1.234829 2.180059 11 1 0 -0.332267 1.234710 2.180084 12 1 0 -1.437429 2.491332 0.320229 13 1 0 -3.535244 -1.119614 -0.210793 14 1 0 -3.535163 1.119815 -0.210679 15 6 0 1.433809 1.137102 -0.280360 16 6 0 0.342095 0.677414 -1.191097 17 6 0 0.342063 -0.677399 -1.191107 18 6 0 1.433754 -1.137151 -0.280377 19 1 0 -0.255051 1.384868 -1.766313 20 1 0 -0.255117 -1.384817 -1.766331 21 8 0 1.865941 -2.224497 0.057468 22 8 0 1.866049 2.224421 0.057501 23 8 0 2.084364 -0.000044 0.240430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522585 0.000000 3 C 2.542704 1.484110 0.000000 4 C 2.896024 2.487308 1.348195 0.000000 5 C 2.487306 2.896030 2.421455 1.445094 0.000000 6 C 1.484110 2.542706 2.799689 2.421454 1.348195 7 H 1.123323 2.175331 3.315740 3.777180 3.312618 8 H 2.175333 1.123323 2.147813 3.312605 3.777156 9 H 3.524113 2.198383 1.101700 2.138865 3.431488 10 H 3.995843 3.493810 2.143971 1.101184 2.186624 11 H 3.493809 3.995850 3.392721 2.186624 1.101184 12 H 2.198385 3.524112 3.894039 3.431488 2.138866 13 H 2.163620 1.127622 2.104352 3.093199 3.578288 14 H 1.127622 2.163621 3.270763 3.578241 3.093170 15 C 3.967572 4.382287 3.977295 3.451628 2.937170 16 C 2.932380 3.265219 3.238446 3.217629 2.897438 17 C 3.265225 2.932381 2.587359 2.897447 3.217588 18 C 4.382283 3.967584 3.074343 2.937183 3.451564 19 H 2.654201 3.355860 3.769984 3.872283 3.315420 20 H 3.355876 2.654195 2.541341 3.315402 3.872240 21 O 5.327341 4.648312 3.530789 3.451579 4.282781 22 O 4.648296 5.327346 4.992217 4.282856 3.451588 23 O 4.716512 4.716524 3.896791 3.314745 3.314698 6 7 8 9 10 6 C 0.000000 7 H 2.147813 0.000000 8 H 3.315712 2.279160 0.000000 9 H 3.894040 4.186360 2.483805 0.000000 10 H 3.392721 4.862440 4.244367 2.501905 0.000000 11 H 2.143972 4.244378 4.862409 4.308633 2.469539 12 H 1.101700 2.483792 4.186324 4.982626 4.308635 13 H 3.270797 2.886743 1.797042 2.561895 3.998459 14 H 2.104350 1.797043 2.886776 4.209685 4.638715 15 C 3.074291 3.987363 4.591535 4.665960 3.846974 16 C 2.587323 2.749884 3.263346 3.936002 3.933994 17 C 3.238401 3.263400 2.749850 2.956607 3.482871 18 C 3.977232 4.591577 3.987347 3.230994 3.030278 19 H 2.541334 2.113748 3.283321 4.558130 4.737367 20 H 3.769951 3.283391 2.113719 2.641235 3.949996 21 O 4.992152 5.625351 4.637297 3.324744 3.212092 22 O 3.530747 4.637297 5.625306 5.763802 4.615716 23 O 3.896726 4.912895 4.912869 4.314776 3.335805 11 12 13 14 15 11 H 0.000000 12 H 2.501907 0.000000 13 H 4.638771 4.209720 0.000000 14 H 3.998435 2.561915 2.239429 0.000000 15 C 3.030237 3.230891 5.457939 4.969491 0.000000 16 C 3.482844 2.956537 4.384526 4.023688 1.494187 17 C 3.933930 3.935934 4.023689 4.384529 2.305164 18 C 3.846872 4.665867 4.969516 5.457920 2.274253 19 H 3.950007 2.641200 4.410413 3.639971 2.263116 20 H 4.737306 4.558084 3.639954 4.410435 3.379446 21 O 4.615596 5.763709 5.519559 6.358321 3.406055 22 O 3.212083 3.324640 6.358342 5.519526 1.217886 23 O 3.335713 4.314667 5.747785 5.747753 1.409803 16 17 18 19 20 16 C 0.000000 17 C 1.354813 0.000000 18 C 2.305163 1.494186 0.000000 19 H 1.089930 2.222690 3.379445 0.000000 20 H 2.222691 1.089930 2.263114 2.769685 0.000000 21 O 3.507436 2.504927 1.217885 4.566432 2.920650 22 O 2.504928 3.507437 3.406055 2.920653 4.566433 23 O 2.354511 2.354511 1.409804 3.379033 3.379032 21 22 23 21 O 0.000000 22 O 4.448918 0.000000 23 O 2.242626 2.242626 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): 1.2207323 0.8156940 0.6298525 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.8817048552 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.745909898447E-01 A.U. after 12 cycles Convg = 0.3594D-08 -V/T = 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=3.61D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.75D-02 Max=4.95D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.53D-03 Max=6.28D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.03D-03 Max=9.83D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.59D-04 Max=2.12D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.61D-05 Max=2.24D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.46D-06 Max=6.94D-05 LinEq1: Iter= 7 NonCon= 56 RMS=1.09D-06 Max=1.18D-05 LinEq1: Iter= 8 NonCon= 21 RMS=1.49D-07 Max=1.25D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.79D-08 Max=1.45D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.16D-09 Max=1.56D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 89.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002226557 0.000008008 0.001049330 2 6 -0.002226500 -0.000007661 0.001049519 3 6 -0.005735951 -0.000714011 0.004089998 4 6 -0.000366329 -0.000152583 -0.000151259 5 6 -0.000366776 0.000152590 -0.000150991 6 6 -0.005736343 0.000714475 0.004090421 7 1 0.000238387 -0.000045178 0.000175509 8 1 0.000238347 0.000045156 0.000175535 9 1 -0.000879573 -0.000072503 0.000627431 10 1 0.000108610 0.000014991 -0.000111983 11 1 0.000108527 -0.000014993 -0.000111930 12 1 -0.000879625 0.000072570 0.000627504 13 1 -0.000261625 -0.000001831 -0.000356801 14 1 -0.000261654 0.000001891 -0.000356875 15 6 0.002614220 -0.000043176 -0.001597967 16 6 0.005366333 -0.000119935 -0.005051010 17 6 0.005366511 0.000119562 -0.005051099 18 6 0.002614371 0.000042927 -0.001597924 19 1 0.000310198 0.000002119 -0.000237249 20 1 0.000310229 -0.000002147 -0.000237276 21 8 0.000473949 -0.000110431 0.000824765 22 8 0.000473714 0.000110240 0.000824582 23 8 0.000717537 -0.000000081 0.001477771 ------------------------------------------------------------------- Cartesian Forces: Max 0.005736343 RMS 0.001895836 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 3.10526 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.514558 0.761325 -0.508753 2 6 0 -2.514604 -0.761167 -0.508799 3 6 0 -1.561327 -1.401342 0.431101 4 6 0 -0.932498 -0.722906 1.410828 5 6 0 -0.932428 0.722865 1.410847 6 6 0 -1.561205 1.401388 0.431146 7 1 0 -2.337487 1.138735 -1.552058 8 1 0 -2.337511 -1.138527 -1.552119 9 1 0 -1.461982 -2.494570 0.337360 10 1 0 -0.329581 -1.234506 2.177246 11 1 0 -0.329452 1.234387 2.177272 12 1 0 -1.461759 2.494609 0.337434 13 1 0 -3.543729 -1.120033 -0.220094 14 1 0 -3.543649 1.120236 -0.219981 15 6 0 1.439981 1.136985 -0.284103 16 6 0 0.354801 0.677035 -1.202956 17 6 0 0.354769 -0.677020 -1.202966 18 6 0 1.439927 -1.137035 -0.284119 19 1 0 -0.246213 1.385042 -1.773387 20 1 0 -0.246279 -1.384991 -1.773406 21 8 0 1.866959 -2.224704 0.058935 22 8 0 1.867066 2.224628 0.058968 23 8 0 2.085778 -0.000044 0.242909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522493 0.000000 3 C 2.543443 1.483904 0.000000 4 C 2.896661 2.487868 1.347430 0.000000 5 C 2.487866 2.896666 2.422328 1.445771 0.000000 6 C 1.483904 2.543445 2.802730 2.422328 1.347430 7 H 1.123512 2.174716 3.314715 3.770729 3.305442 8 H 2.174717 1.123512 2.145856 3.305429 3.770704 9 H 3.524866 2.197426 1.101728 2.138102 3.432884 10 H 3.996506 3.494741 2.143375 1.101200 2.186800 11 H 3.494740 3.996511 3.393184 2.186801 1.101200 12 H 2.197428 3.524865 3.898349 3.432884 2.138103 13 H 2.163799 1.127490 2.105494 3.104214 3.588194 14 H 1.127490 2.163799 3.272898 3.588150 3.104187 15 C 3.978689 4.392290 3.995307 3.458416 2.944941 16 C 2.953345 3.283864 3.265171 3.232466 2.913937 17 C 3.283871 2.953346 2.620352 2.913946 3.232426 18 C 4.392286 3.978702 3.096599 2.944952 3.458354 19 H 2.670901 3.369123 3.788565 3.879904 3.323961 20 H 3.369141 2.670896 2.566997 3.323943 3.879863 21 O 5.332573 4.654283 3.545360 3.452531 4.283971 22 O 4.654266 5.332576 5.004001 4.284045 3.452541 23 O 4.723111 4.723123 3.911577 3.316105 3.316059 6 7 8 9 10 6 C 0.000000 7 H 2.145856 0.000000 8 H 3.314688 2.277262 0.000000 9 H 3.898350 4.187758 2.485063 0.000000 10 H 3.393185 4.855067 4.236645 2.501055 0.000000 11 H 2.143376 4.236656 4.855037 4.309643 2.468893 12 H 1.101728 2.485050 4.187723 4.989179 4.309645 13 H 3.272931 2.886379 1.797107 2.556126 4.011371 14 H 2.105492 1.797108 2.886411 4.208419 4.649919 15 C 3.096548 3.984593 4.588602 4.689968 3.848839 16 C 2.620317 2.753808 3.265995 3.966403 3.943112 17 C 3.265128 3.266049 2.753774 2.996111 3.493560 18 C 3.995246 4.588644 3.984578 3.263466 3.032981 19 H 2.566990 2.117328 3.284948 4.580910 4.740937 20 H 3.788534 3.285018 2.117302 2.676646 3.954395 21 O 5.003938 5.620088 4.631722 3.351447 3.208196 22 O 3.545319 4.631721 5.620043 5.781946 4.612805 23 O 3.911513 4.907546 4.907521 4.337993 3.331593 11 12 13 14 15 11 H 0.000000 12 H 2.501057 0.000000 13 H 4.649972 4.208452 0.000000 14 H 4.011348 2.556145 2.240268 0.000000 15 C 3.032943 3.263365 5.471343 4.984071 0.000000 16 C 3.493535 2.996043 4.403863 4.044822 1.494477 17 C 3.943050 3.966338 4.044822 4.403868 2.304910 18 C 3.848739 4.689877 4.984096 5.471326 2.274020 19 H 3.954407 2.676613 4.422864 3.654624 2.263350 20 H 4.740878 4.580867 3.654608 4.422888 3.379625 21 O 4.612688 5.781855 5.529349 6.367189 3.406015 22 O 3.208190 3.351345 6.367208 5.529316 1.217812 23 O 3.331504 4.337886 5.758481 5.758450 1.409834 16 17 18 19 20 16 C 0.000000 17 C 1.354054 0.000000 18 C 2.304909 1.494477 0.000000 19 H 1.089901 2.222309 3.379624 0.000000 20 H 2.222310 1.089901 2.263348 2.770033 0.000000 21 O 3.507004 2.504883 1.217812 4.566527 2.920337 22 O 2.504884 3.507005 3.406015 2.920339 4.566528 23 O 2.354834 2.354834 1.409834 3.379660 3.379659 21 22 23 21 O 0.000000 22 O 4.449332 0.000000 23 O 2.242953 2.242953 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): 1.2179130 0.8109163 0.6275080 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.3771555869 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.757858475743E-01 A.U. after 12 cycles Convg = 0.3276D-08 -V/T = 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=3.59D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.74D-02 Max=4.85D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.39D-03 Max=5.74D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.01D-03 Max=9.53D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.57D-04 Max=2.07D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.75D-05 Max=2.27D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.50D-06 Max=7.16D-05 LinEq1: Iter= 7 NonCon= 56 RMS=1.07D-06 Max=1.09D-05 LinEq1: Iter= 8 NonCon= 21 RMS=1.42D-07 Max=1.21D-06 LinEq1: Iter= 9 NonCon= 1 RMS=1.68D-08 Max=1.31D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.02D-09 Max=1.32D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 88.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002168736 0.000009818 0.001017202 2 6 -0.002168703 -0.000009519 0.001017362 3 6 -0.005170015 -0.000560369 0.003624113 4 6 -0.000514560 -0.000117844 -0.000096898 5 6 -0.000514924 0.000117863 -0.000096680 6 6 -0.005170313 0.000560767 0.003624438 7 1 0.000190562 -0.000039801 0.000169504 8 1 0.000190531 0.000039781 0.000169527 9 1 -0.000784378 -0.000047214 0.000559479 10 1 0.000072140 0.000011420 -0.000092441 11 1 0.000072070 -0.000011420 -0.000092395 12 1 -0.000784422 0.000047271 0.000559538 13 1 -0.000238526 -0.000002933 -0.000301049 14 1 -0.000238547 0.000002985 -0.000301107 15 6 0.002403689 -0.000026111 -0.001427062 16 6 0.004925308 -0.000090996 -0.004519127 17 6 0.004925483 0.000090661 -0.004519241 18 6 0.002403836 0.000025892 -0.001427070 19 1 0.000315273 -0.000002013 -0.000255710 20 1 0.000315302 0.000001988 -0.000255738 21 8 0.000588074 -0.000060301 0.000735719 22 8 0.000587872 0.000060146 0.000735559 23 8 0.000762983 -0.000000070 0.001172077 ------------------------------------------------------------------- Cartesian Forces: Max 0.005170313 RMS 0.001718650 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 3.36408 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.520318 0.761285 -0.505997 2 6 0 -2.520364 -0.761126 -0.506043 3 6 0 -1.574763 -1.402657 0.440370 4 6 0 -0.934050 -0.723184 1.410725 5 6 0 -0.933982 0.723144 1.410746 6 6 0 -1.574642 1.402704 0.440416 7 1 0 -2.331753 1.137835 -1.547795 8 1 0 -2.331778 -1.137627 -1.547856 9 1 0 -1.485860 -2.497430 0.354224 10 1 0 -0.327589 -1.234231 2.174731 11 1 0 -0.327463 1.234113 2.174758 12 1 0 -1.485639 2.497471 0.354300 13 1 0 -3.552287 -1.120488 -0.228708 14 1 0 -3.552208 1.120692 -0.228597 15 6 0 1.446239 1.136896 -0.287788 16 6 0 0.367667 0.676708 -1.214692 17 6 0 0.367636 -0.676694 -1.214702 18 6 0 1.446185 -1.136947 -0.287805 19 1 0 -0.236292 1.385021 -1.781602 20 1 0 -0.236356 -1.384972 -1.781622 21 8 0 1.868287 -2.224839 0.060369 22 8 0 1.868394 2.224764 0.060401 23 8 0 2.087426 -0.000044 0.245066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522411 0.000000 3 C 2.544077 1.483718 0.000000 4 C 2.897191 2.488339 1.346769 0.000000 5 C 2.488337 2.897196 2.423068 1.446328 0.000000 6 C 1.483718 2.544078 2.805361 2.423067 1.346769 7 H 1.123695 2.174138 3.313598 3.764281 3.298287 8 H 2.174139 1.123695 2.143911 3.298273 3.764256 9 H 3.525522 2.196590 1.101750 2.137437 3.434080 10 H 3.997055 3.495517 2.142853 1.101213 2.186939 11 H 3.495515 3.997060 3.393584 2.186939 1.101213 12 H 2.196591 3.525521 3.902096 3.434080 2.137438 13 H 2.164004 1.127351 2.106629 3.114603 3.597542 14 H 1.127351 2.164005 3.274919 3.597499 3.114578 15 C 3.990273 4.402734 4.013228 3.465635 2.953246 16 C 2.974872 3.303070 3.291811 3.247611 2.930762 17 C 3.303078 2.974873 2.653149 2.930771 3.247573 18 C 4.402731 3.990285 3.118809 2.953257 3.465574 19 H 2.689422 3.383783 3.807862 3.888746 3.334057 20 H 3.383802 2.689419 2.594011 3.334040 3.888707 21 O 5.338311 4.660851 3.560193 3.454204 4.285654 22 O 4.660833 5.338313 5.015763 4.285727 3.454215 23 O 4.730224 4.730236 3.926460 3.318284 3.318239 6 7 8 9 10 6 C 0.000000 7 H 2.143912 0.000000 8 H 3.313572 2.275462 0.000000 9 H 3.902096 4.189077 2.486473 0.000000 10 H 3.393584 4.847739 4.228919 2.500302 0.000000 11 H 2.142853 4.228930 4.847708 4.310527 2.468344 12 H 1.101750 2.486460 4.189043 4.994901 4.310528 13 H 3.274951 2.886125 1.797244 2.550666 4.023448 14 H 2.106627 1.797245 2.886156 4.207170 4.660452 15 C 3.118759 3.982567 4.586353 4.713567 3.851326 16 C 2.653114 2.758707 3.269527 3.996525 3.952626 17 C 3.291770 3.269581 2.758674 3.035137 3.504632 18 C 4.013169 4.586395 3.982553 3.295453 3.036416 19 H 2.594004 2.122904 3.287773 4.603977 4.745671 20 H 3.807833 3.287843 2.122879 2.713054 3.960275 21 O 5.015701 5.615523 4.626981 3.378011 3.205262 22 O 3.560152 4.626979 5.615478 5.799695 4.610572 23 O 3.926398 4.902882 4.902858 4.360874 3.328532 11 12 13 14 15 11 H 0.000000 12 H 2.500303 0.000000 13 H 4.660502 4.207203 0.000000 14 H 4.023426 2.550685 2.241179 0.000000 15 C 3.036380 3.295353 5.484937 4.998824 0.000000 16 C 3.504608 3.035071 4.423586 4.066316 1.494738 17 C 3.952566 3.996463 4.066316 4.423592 2.304704 18 C 3.851229 4.713479 4.998848 5.484922 2.273843 19 H 3.960286 2.713022 4.436764 3.671102 2.263616 20 H 4.745613 4.603936 3.671088 4.436790 3.379717 21 O 4.610456 5.799606 5.539474 6.376350 3.405966 22 O 3.205258 3.377911 6.376368 5.539441 1.217746 23 O 3.328444 4.360769 5.769420 5.769391 1.409853 16 17 18 19 20 16 C 0.000000 17 C 1.353401 0.000000 18 C 2.304704 1.494737 0.000000 19 H 1.089891 2.221885 3.379716 0.000000 20 H 2.221886 1.089891 2.263615 2.769993 0.000000 21 O 3.506653 2.504898 1.217746 4.566531 2.920245 22 O 2.504899 3.506653 3.405966 2.920247 4.566532 23 O 2.355091 2.355091 1.409854 3.380155 3.380155 21 22 23 21 O 0.000000 22 O 4.449603 0.000000 23 O 2.243178 2.243178 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): 1.2151807 0.8059823 0.6250760 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.8630988367 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.768708518073E-01 A.U. after 12 cycles Convg = 0.2941D-08 -V/T = 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=3.56D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.73D-02 Max=4.73D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.27D-03 Max=5.44D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.96D-04 Max=9.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.55D-04 Max=2.03D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.83D-05 Max=2.49D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.50D-06 Max=7.24D-05 LinEq1: Iter= 7 NonCon= 56 RMS=1.04D-06 Max=1.00D-05 LinEq1: Iter= 8 NonCon= 19 RMS=1.37D-07 Max=1.16D-06 LinEq1: Iter= 9 NonCon= 1 RMS=1.61D-08 Max=1.15D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.93D-09 Max=1.17D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 88.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002098612 0.000011454 0.000984688 2 6 -0.002098593 -0.000011199 0.000984819 3 6 -0.004676625 -0.000442988 0.003226907 4 6 -0.000656221 -0.000092355 -0.000032132 5 6 -0.000656511 0.000092386 -0.000031957 6 6 -0.004676857 0.000443333 0.003227160 7 1 0.000150550 -0.000035186 0.000162632 8 1 0.000150526 0.000035169 0.000162652 9 1 -0.000698195 -0.000028668 0.000497774 10 1 0.000041204 0.000009184 -0.000074473 11 1 0.000041148 -0.000009182 -0.000074435 12 1 -0.000698231 0.000028715 0.000497821 13 1 -0.000218609 -0.000003483 -0.000253646 14 1 -0.000218626 0.000003528 -0.000253692 15 6 0.002216856 -0.000014479 -0.001280336 16 6 0.004542287 -0.000069216 -0.004070209 17 6 0.004542445 0.000068915 -0.004070323 18 6 0.002216995 0.000014287 -0.001280370 19 1 0.000317181 -0.000004377 -0.000267218 20 1 0.000317209 0.000004354 -0.000267245 21 8 0.000677724 -0.000020756 0.000647869 22 8 0.000677547 0.000020626 0.000647739 23 8 0.000805410 -0.000000063 0.000915975 ------------------------------------------------------------------- Cartesian Forces: Max 0.004676857 RMS 0.001567392 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 3.62289 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.526407 0.761251 -0.503080 2 6 0 -2.526453 -0.761091 -0.503125 3 6 0 -1.588099 -1.403795 0.449422 4 6 0 -0.936154 -0.723413 1.410821 5 6 0 -0.936086 0.723373 1.410842 6 6 0 -1.587978 1.403843 0.449468 7 1 0 -2.326760 1.136980 -1.543301 8 1 0 -2.326786 -1.136772 -1.543360 9 1 0 -1.509144 -2.499902 0.370647 10 1 0 -0.326451 -1.233986 2.172574 11 1 0 -0.326326 1.233867 2.172602 12 1 0 -1.508924 2.499944 0.370724 13 1 0 -3.560895 -1.120965 -0.236635 14 1 0 -3.560816 1.121171 -0.236525 15 6 0 1.452573 1.136829 -0.291421 16 6 0 0.380683 0.676425 -1.226315 17 6 0 0.380652 -0.676412 -1.226325 18 6 0 1.452519 -1.136880 -0.291437 19 1 0 -0.225346 1.384855 -1.790876 20 1 0 -0.225410 -1.384806 -1.790897 21 8 0 1.869912 -2.224909 0.061743 22 8 0 1.870018 2.224832 0.061776 23 8 0 2.089312 -0.000045 0.246906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522342 0.000000 3 C 2.544623 1.483550 0.000000 4 C 2.897611 2.488707 1.346196 0.000000 5 C 2.488705 2.897615 2.423695 1.446786 0.000000 6 C 1.483550 2.544624 2.807638 2.423694 1.346196 7 H 1.123873 2.173596 3.312416 3.757883 3.291201 8 H 2.173597 1.123873 2.141994 3.291187 3.757858 9 H 3.526094 2.195872 1.101766 2.136865 3.435098 10 H 3.997487 3.496141 2.142392 1.101222 2.187040 11 H 3.496140 3.997491 3.393919 2.187040 1.101222 12 H 2.195874 3.526093 3.905336 3.435098 2.136866 13 H 2.164231 1.127208 2.107745 3.124328 3.606298 14 H 1.127208 2.164231 3.276827 3.606258 3.124304 15 C 4.002267 4.413566 4.031043 3.473347 2.962151 16 C 2.996904 3.322784 3.318360 3.263141 2.947996 17 C 3.322792 2.996906 2.685739 2.948004 3.263104 18 C 4.413564 4.002280 3.140935 2.962161 3.473288 19 H 2.709646 3.399776 3.827871 3.898834 3.345700 20 H 3.399797 2.709645 2.622272 3.345683 3.898796 21 O 5.344510 4.667961 3.575242 3.456661 4.287896 22 O 4.667943 5.344512 5.027503 4.287969 3.456672 23 O 4.737817 4.737829 3.941432 3.321356 3.321312 6 7 8 9 10 6 C 0.000000 7 H 2.141995 0.000000 8 H 3.312390 2.273752 0.000000 9 H 3.905336 4.190298 2.487988 0.000000 10 H 3.393919 4.840500 4.221250 2.499649 0.000000 11 H 2.142393 4.221262 4.840469 4.311280 2.467854 12 H 1.101766 2.487975 4.190265 4.999846 4.311281 13 H 3.276857 2.885963 1.797444 2.545572 4.034686 14 H 2.107743 1.797445 2.885993 4.205970 4.670294 15 C 3.140886 3.981276 4.584775 4.736656 3.854473 16 C 2.685705 2.764568 3.273925 4.026262 3.962595 17 C 3.318320 3.273979 2.764536 3.073559 3.516163 18 C 4.030985 4.584817 3.981263 3.326806 3.040644 19 H 2.622264 2.130417 3.291795 4.627273 4.751577 20 H 3.827844 3.291866 2.130393 2.750216 3.967626 21 O 5.027442 5.611641 4.623058 3.404272 3.203365 22 O 3.575202 4.623055 5.611596 5.816980 4.609053 23 O 3.941370 4.898914 4.898890 4.383320 3.326669 11 12 13 14 15 11 H 0.000000 12 H 2.499651 0.000000 13 H 4.670342 4.206002 0.000000 14 H 4.034665 2.545590 2.242136 0.000000 15 C 3.040610 3.326708 5.498681 5.013715 0.000000 16 C 3.516140 3.073495 4.443660 4.088141 1.494974 17 C 3.962536 4.026202 4.088142 4.443668 2.304540 18 C 3.854377 4.736570 5.013739 5.498667 2.273708 19 H 3.967638 2.750184 4.452043 3.689295 2.263912 20 H 4.751522 4.627235 3.689282 4.452071 3.379748 21 O 4.608939 5.816892 5.549899 6.385767 3.405903 22 O 3.203362 3.404172 6.385783 5.549866 1.217686 23 O 3.326583 4.383216 5.780581 5.780552 1.409863 16 17 18 19 20 16 C 0.000000 17 C 1.352837 0.000000 18 C 2.304540 1.494974 0.000000 19 H 1.089896 2.221435 3.379748 0.000000 20 H 2.221435 1.089896 2.263910 2.769661 0.000000 21 O 3.506370 2.504967 1.217686 4.566475 2.920346 22 O 2.504967 3.506371 3.405903 2.920348 4.566476 23 O 2.355293 2.355293 1.409863 3.380554 3.380554 21 22 23 21 O 0.000000 22 O 4.449741 0.000000 23 O 2.243310 2.243310 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): 1.2125172 0.8009036 0.6225616 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.3396294686 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.778619332276E-01 A.U. after 12 cycles Convg = 0.2304D-08 -V/T = 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=3.54D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.72D-02 Max=4.62D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.15D-03 Max=5.22D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.81D-04 Max=9.00D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.54D-04 Max=1.99D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.87D-05 Max=2.67D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.49D-06 Max=7.22D-05 LinEq1: Iter= 7 NonCon= 56 RMS=1.02D-06 Max=9.33D-06 LinEq1: Iter= 8 NonCon= 19 RMS=1.32D-07 Max=1.12D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.57D-08 Max=9.85D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.89D-09 Max=1.27D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 88.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002020106 0.000012546 0.000950777 2 6 -0.002020093 -0.000012327 0.000950884 3 6 -0.004246785 -0.000351680 0.002888556 4 6 -0.000786803 -0.000073054 0.000041778 5 6 -0.000787030 0.000073096 0.000041915 6 6 -0.004246968 0.000351981 0.002888758 7 1 0.000117519 -0.000031251 0.000155204 8 1 0.000117501 0.000031236 0.000155221 9 1 -0.000621662 -0.000015427 0.000442837 10 1 0.000014588 0.000007675 -0.000057471 11 1 0.000014543 -0.000007672 -0.000057440 12 1 -0.000621692 0.000015467 0.000442875 13 1 -0.000201312 -0.000003772 -0.000213871 14 1 -0.000201324 0.000003810 -0.000213907 15 6 0.002054253 -0.000006798 -0.001158591 16 6 0.004209954 -0.000052588 -0.003691735 17 6 0.004210094 0.000052317 -0.003691840 18 6 0.002054381 0.000006629 -0.001158639 19 1 0.000316909 -0.000005611 -0.000273288 20 1 0.000316934 0.000005590 -0.000273312 21 8 0.000743979 0.000008880 0.000562389 22 8 0.000743822 -0.000008991 0.000562288 23 8 0.000839297 -0.000000056 0.000706613 ------------------------------------------------------------------- Cartesian Forces: Max 0.004246968 RMS 0.001438525 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 3.88170 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.532773 0.761223 -0.500020 2 6 0 -2.532818 -0.761063 -0.500065 3 6 0 -1.601303 -1.404778 0.458257 4 6 0 -0.938844 -0.723602 1.411174 5 6 0 -0.938777 0.723562 1.411195 6 6 0 -1.601183 1.404827 0.458305 7 1 0 -2.322478 1.136167 -1.538611 8 1 0 -2.322505 -1.135960 -1.538670 9 1 0 -1.531732 -2.502015 0.386557 10 1 0 -0.326195 -1.233761 2.170846 11 1 0 -0.326072 1.233642 2.170875 12 1 0 -1.531512 2.502060 0.386635 13 1 0 -3.569526 -1.121456 -0.243896 14 1 0 -3.569448 1.121664 -0.243787 15 6 0 1.458977 1.136778 -0.295012 16 6 0 0.393835 0.676180 -1.237835 17 6 0 0.393804 -0.676168 -1.237846 18 6 0 1.458924 -1.136829 -0.295029 19 1 0 -0.213442 1.384585 -1.801116 20 1 0 -0.213504 -1.384537 -1.801138 21 8 0 1.871813 -2.224920 0.063033 22 8 0 1.871919 2.224843 0.063066 23 8 0 2.091432 -0.000045 0.248450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522286 0.000000 3 C 2.545091 1.483399 0.000000 4 C 2.897925 2.488974 1.345698 0.000000 5 C 2.488972 2.897929 2.424224 1.447164 0.000000 6 C 1.483399 2.545092 2.809605 2.424223 1.345698 7 H 1.124046 2.173086 3.311190 3.751588 3.284239 8 H 2.173087 1.124046 2.140120 3.284225 3.751563 9 H 3.526588 2.195265 1.101776 2.136377 3.435961 10 H 3.997808 3.496626 2.141987 1.101228 2.187107 11 H 3.496625 3.997811 3.394191 2.187107 1.101228 12 H 2.195266 3.526587 3.908117 3.435961 2.136378 13 H 2.164471 1.127062 2.108836 3.133373 3.614451 14 H 1.127062 2.164472 3.278623 3.614412 3.133350 15 C 4.014615 4.424735 4.048733 3.481613 2.971719 16 C 3.019377 3.342944 3.344801 3.279127 2.965714 17 C 3.342953 3.019379 2.718105 2.965722 3.279091 18 C 4.424733 4.014629 3.162946 2.971729 3.481555 19 H 2.731433 3.417023 3.848568 3.910175 3.358869 20 H 3.417045 2.731433 2.651653 3.358854 3.910138 21 O 5.351117 4.675546 3.590455 3.459947 4.290746 22 O 4.675528 5.351118 5.039206 4.290817 3.459958 23 O 4.745841 4.745852 3.956462 3.325363 3.325320 6 7 8 9 10 6 C 0.000000 7 H 2.140121 0.000000 8 H 3.311164 2.272127 0.000000 9 H 3.908118 4.191411 2.489564 0.000000 10 H 3.394191 4.833402 4.213707 2.499094 0.000000 11 H 2.141987 4.213719 4.833371 4.311907 2.467403 12 H 1.101776 2.489551 4.191379 5.004075 4.311908 13 H 3.278653 2.885876 1.797696 2.540870 4.045094 14 H 2.108834 1.797697 2.885906 4.204839 4.679441 15 C 3.162897 3.980697 4.583844 4.759169 3.858334 16 C 2.718071 2.771356 3.279155 4.055538 3.973087 17 C 3.344763 3.279209 2.771324 3.111285 3.528242 18 C 4.048676 4.583886 3.980684 3.357426 3.045748 19 H 2.651644 2.139779 3.296994 4.650749 4.758669 20 H 3.848543 3.297065 2.139757 2.787919 3.976442 21 O 5.039147 5.608409 4.619912 3.430097 3.202578 22 O 3.590415 4.619908 5.608364 5.833753 4.608295 23 O 3.956401 4.895627 4.895604 4.405252 3.326046 11 12 13 14 15 11 H 0.000000 12 H 2.499096 0.000000 13 H 4.679487 4.204871 0.000000 14 H 4.045073 2.540887 2.243120 0.000000 15 C 3.045715 3.357330 5.512538 5.028709 0.000000 16 C 3.528219 3.111222 4.464039 4.110255 1.495190 17 C 3.973031 4.055480 4.110256 4.464048 2.304409 18 C 3.858241 4.759084 5.028733 5.512525 2.273607 19 H 3.976453 2.787887 4.468610 3.709067 2.264232 20 H 4.758615 4.650713 3.709055 4.468640 3.379739 21 O 4.608182 5.833667 5.560576 6.395395 3.405824 22 O 3.202578 3.429998 6.395410 5.560543 1.217632 23 O 3.325963 4.405150 5.791926 5.791899 1.409863 16 17 18 19 20 16 C 0.000000 17 C 1.352349 0.000000 18 C 2.304409 1.495190 0.000000 19 H 1.089912 2.220974 3.379739 0.000000 20 H 2.220975 1.089912 2.264231 2.769122 0.000000 21 O 3.506146 2.505080 1.217632 4.566384 2.920604 22 O 2.505081 3.506146 3.405824 2.920605 4.566385 23 O 2.355453 2.355453 1.409863 3.380882 3.380882 21 22 23 21 O 0.000000 22 O 4.449763 0.000000 23 O 2.243364 2.243364 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): 1.2099027 0.7956949 0.6199727 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.8070822217 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.787728588836E-01 A.U. after 12 cycles Convg = 0.2692D-08 -V/T = 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=3.52D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.71D-02 Max=4.49D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.05D-03 Max=5.02D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.67D-04 Max=8.76D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.53D-04 Max=1.95D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.88D-05 Max=2.80D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.46D-06 Max=7.14D-05 LinEq1: Iter= 7 NonCon= 52 RMS=9.91D-07 Max=8.74D-06 LinEq1: Iter= 8 NonCon= 19 RMS=1.29D-07 Max=1.07D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.54D-08 Max=9.08D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.86D-09 Max=1.33D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001935913 0.000013027 0.000915150 2 6 -0.001935899 -0.000012837 0.000915233 3 6 -0.003871802 -0.000279515 0.002599985 4 6 -0.000904070 -0.000057977 0.000122468 5 6 -0.000904246 0.000058027 0.000122575 6 6 -0.003871951 0.000279779 0.002600147 7 1 0.000090481 -0.000027857 0.000147470 8 1 0.000090467 0.000027845 0.000147485 9 1 -0.000554412 -0.000006227 0.000394453 10 1 -0.000008513 0.000006551 -0.000041177 11 1 -0.000008548 -0.000006548 -0.000041153 12 1 -0.000554437 0.000006261 0.000394484 13 1 -0.000186119 -0.000003915 -0.000180734 14 1 -0.000186130 0.000003947 -0.000180763 15 6 0.001913615 -0.000001870 -0.001059314 16 6 0.003921312 -0.000039742 -0.003372377 17 6 0.003921430 0.000039497 -0.003372465 18 6 0.001913729 0.000001720 -0.001059362 19 1 0.000315041 -0.000006190 -0.000275067 20 1 0.000315063 0.000006171 -0.000275088 21 8 0.000789519 0.000029821 0.000479832 22 8 0.000789374 -0.000029918 0.000479759 23 8 0.000862010 -0.000000050 0.000538459 ------------------------------------------------------------------- Cartesian Forces: Max 0.003921430 RMS 0.001328574 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 4.14051 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.539360 0.761200 -0.496841 2 6 0 -2.539406 -0.761040 -0.496886 3 6 0 -1.614347 -1.405621 0.466881 4 6 0 -0.942143 -0.723757 1.411837 5 6 0 -0.942077 0.723717 1.411858 6 6 0 -1.614227 1.405671 0.466929 7 1 0 -2.318866 1.135395 -1.533767 8 1 0 -2.318893 -1.135188 -1.533825 9 1 0 -1.553553 -2.503803 0.401906 10 1 0 -0.326846 -1.233551 2.169616 11 1 0 -0.326724 1.233432 2.169646 12 1 0 -1.553334 2.503849 0.401985 13 1 0 -3.578148 -1.121954 -0.250524 14 1 0 -3.578071 1.122163 -0.250416 15 6 0 1.465447 1.136739 -0.298577 16 6 0 0.407110 0.675968 -1.249262 17 6 0 0.407079 -0.675957 -1.249273 18 6 0 1.465393 -1.136791 -0.298594 19 1 0 -0.200654 1.384248 -1.812221 20 1 0 -0.200716 -1.384200 -1.812243 21 8 0 1.873962 -2.224884 0.064214 22 8 0 1.874068 2.224807 0.064247 23 8 0 2.093766 -0.000045 0.249723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522240 0.000000 3 C 2.545491 1.483262 0.000000 4 C 2.898146 2.489148 1.345265 0.000000 5 C 2.489147 2.898149 2.424667 1.447474 0.000000 6 C 1.483262 2.545492 2.811292 2.424667 1.345265 7 H 1.124213 2.172608 3.309940 3.745450 3.277459 8 H 2.172609 1.124214 2.138304 3.277444 3.745424 9 H 3.527011 2.194757 1.101781 2.135965 3.436684 10 H 3.998030 3.496987 2.141629 1.101231 2.187145 11 H 3.496986 3.998033 3.394404 2.187145 1.101231 12 H 2.194758 3.527010 3.910485 3.436684 2.135965 13 H 2.164722 1.126916 2.109894 3.141739 3.622001 14 H 1.126916 2.164723 3.280308 3.621963 3.141716 15 C 4.027259 4.436184 4.066282 3.490480 2.982004 16 C 3.042218 3.363483 3.371120 3.295628 2.983982 17 C 3.363492 3.042220 2.750229 2.983990 3.295593 18 C 4.436183 4.027273 3.184811 2.982014 3.490423 19 H 2.754625 3.435422 3.869910 3.922759 3.373529 20 H 3.435445 2.754626 2.682018 3.373514 3.922724 21 O 5.358068 4.683534 3.605777 3.464090 4.294237 22 O 4.683515 5.358069 5.050858 4.294308 3.464102 23 O 4.754230 4.754242 3.971511 3.330317 3.330275 6 7 8 9 10 6 C 0.000000 7 H 2.138306 0.000000 8 H 3.309914 2.270583 0.000000 9 H 3.910485 4.192409 2.491166 0.000000 10 H 3.394404 4.826499 4.206353 2.498630 0.000000 11 H 2.141629 4.206365 4.826468 4.312417 2.466982 12 H 1.101781 2.491153 4.192377 5.007652 4.312418 13 H 3.280337 2.885850 1.797988 2.536564 4.054688 14 H 2.109892 1.797989 2.885880 4.203787 4.687900 15 C 3.184763 3.980793 4.583526 4.781064 3.862973 16 C 2.750196 2.779021 3.285172 4.084299 3.984179 17 C 3.371083 3.285226 2.778990 3.148252 3.540955 18 C 4.066226 4.583568 3.980781 3.387249 3.051811 19 H 2.682009 2.150880 3.303331 4.674359 4.766951 20 H 3.869886 3.303403 2.150860 2.825975 3.986704 21 O 5.050799 5.605785 4.617489 3.455386 3.202970 22 O 3.605737 4.617484 5.605740 5.849988 4.608345 23 O 3.971451 4.892993 4.892969 4.426612 3.326693 11 12 13 14 15 11 H 0.000000 12 H 2.498631 0.000000 13 H 4.687944 4.203818 0.000000 14 H 4.054668 2.536581 2.244118 0.000000 15 C 3.051779 3.387154 5.526468 5.043768 0.000000 16 C 3.540933 3.148190 4.484672 4.132608 1.495389 17 C 3.984124 4.084243 4.132608 4.484682 2.304307 18 C 3.862881 4.780981 5.043792 5.526457 2.273529 19 H 3.986716 2.825943 4.486359 3.730264 2.264568 20 H 4.766898 4.674325 3.730253 4.486390 3.379706 21 O 4.608233 5.849903 5.571447 6.405184 3.405732 22 O 3.202970 3.455288 6.405197 5.571414 1.217582 23 O 3.326611 4.426511 5.803407 5.803380 1.409856 16 17 18 19 20 16 C 0.000000 17 C 1.351925 0.000000 18 C 2.304306 1.495388 0.000000 19 H 1.089935 2.220516 3.379706 0.000000 20 H 2.220517 1.089935 2.264567 2.768448 0.000000 21 O 3.505969 2.505229 1.217582 4.566276 2.920981 22 O 2.505229 3.505970 3.405732 2.920983 4.566276 23 O 2.355580 2.355580 1.409856 3.381159 3.381159 21 22 23 21 O 0.000000 22 O 4.449692 0.000000 23 O 2.243354 2.243354 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): 1.2073177 0.7903737 0.6173190 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.2660169545 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.796152464043E-01 A.U. after 12 cycles Convg = 0.2664D-08 -V/T = 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.50D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.71D-02 Max=4.36D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.96D-03 Max=4.83D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.53D-04 Max=8.54D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.51D-04 Max=1.92D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.89D-05 Max=2.90D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.42D-06 Max=7.02D-05 LinEq1: Iter= 7 NonCon= 52 RMS=9.68D-07 Max=8.26D-06 LinEq1: Iter= 8 NonCon= 19 RMS=1.26D-07 Max=1.04D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.53D-08 Max=1.04D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.84D-09 Max=1.43D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001848063 0.000012993 0.000878027 2 6 -0.001848047 -0.000012827 0.000878092 3 6 -0.003543533 -0.000221876 0.002352971 4 6 -0.001007342 -0.000045864 0.000207102 5 6 -0.001007478 0.000045922 0.000207184 6 6 -0.003543657 0.000222110 0.002353104 7 1 0.000068457 -0.000024879 0.000139628 8 1 0.000068447 0.000024869 0.000139640 9 1 -0.000495581 -0.000000044 0.000352031 10 1 -0.000028667 0.000005637 -0.000025541 11 1 -0.000028695 -0.000005632 -0.000025523 12 1 -0.000495602 0.000000074 0.000352055 13 1 -0.000172605 -0.000003950 -0.000153189 14 1 -0.000172615 0.000003977 -0.000153210 15 6 0.001791597 0.000001177 -0.000978767 16 6 0.003669722 -0.000029722 -0.003101986 17 6 0.003669820 0.000029500 -0.003102057 18 6 0.001791696 -0.000001311 -0.000978811 19 1 0.000311917 -0.000006430 -0.000273477 20 1 0.000311937 0.000006412 -0.000273494 21 8 0.000817759 0.000043566 0.000400583 22 8 0.000817625 -0.000043655 0.000400537 23 8 0.000872907 -0.000000045 0.000405099 ------------------------------------------------------------------- Cartesian Forces: Max 0.003669820 RMS 0.001234333 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 4.39932 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.546114 0.761182 -0.493567 2 6 0 -2.546159 -0.761021 -0.493612 3 6 0 -1.627202 -1.406338 0.475298 4 6 0 -0.946059 -0.723884 1.412861 5 6 0 -0.945993 0.723845 1.412883 6 6 0 -1.627083 1.406389 0.475346 7 1 0 -2.315874 1.134663 -1.528807 8 1 0 -2.315902 -1.134456 -1.528864 9 1 0 -1.574562 -2.505298 0.416662 10 1 0 -0.328420 -1.233354 2.168952 11 1 0 -0.328299 1.233235 2.168982 12 1 0 -1.574344 2.505345 0.416742 13 1 0 -3.586729 -1.122452 -0.256557 14 1 0 -3.586652 1.122662 -0.256450 15 6 0 1.471976 1.136708 -0.302133 16 6 0 0.420493 0.675784 -1.260605 17 6 0 0.420463 -0.675773 -1.260616 18 6 0 1.471924 -1.136761 -0.302151 19 1 0 -0.187063 1.383873 -1.824081 20 1 0 -0.187124 -1.383826 -1.824105 21 8 0 1.876330 -2.224812 0.065264 22 8 0 1.876436 2.224735 0.065296 23 8 0 2.096287 -0.000045 0.250755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522203 0.000000 3 C 2.545828 1.483140 0.000000 4 C 2.898287 2.489244 1.344888 0.000000 5 C 2.489243 2.898289 2.425034 1.447729 0.000000 6 C 1.483140 2.545829 2.812727 2.425034 1.344888 7 H 1.124375 2.172159 3.308685 3.739519 3.270915 8 H 2.172160 1.124375 2.136561 3.270900 3.739493 9 H 3.527367 2.194334 1.101781 2.135618 3.437284 10 H 3.998168 3.497243 2.141313 1.101231 2.187159 11 H 3.497242 3.998170 3.394564 2.187159 1.101231 12 H 2.194335 3.527367 3.912479 3.437284 2.135618 13 H 2.164978 1.126771 2.110912 3.149437 3.628957 14 H 1.126771 2.164979 3.281881 3.628921 3.149414 15 C 4.040138 4.447859 4.083674 3.499987 2.993044 16 C 3.065354 3.384333 3.397299 3.312696 3.002853 17 C 3.384343 3.065356 2.782095 3.002861 3.312662 18 C 4.447859 4.040152 3.206506 2.993054 3.499930 19 H 2.779053 3.454859 3.891841 3.936561 3.389624 20 H 3.454884 2.779055 2.713224 3.389610 3.936528 21 O 5.365302 4.691848 3.621155 3.469104 4.298391 22 O 4.691829 5.365302 5.062438 4.298461 3.469116 23 O 4.762916 4.762927 3.986534 3.336211 3.336169 6 7 8 9 10 6 C 0.000000 7 H 2.136563 0.000000 8 H 3.308659 2.269119 0.000000 9 H 3.912479 4.193293 2.492762 0.000000 10 H 3.394564 4.819844 4.199251 2.498246 0.000000 11 H 2.141313 4.199264 4.819813 4.312821 2.466589 12 H 1.101781 2.492749 4.193262 5.010643 4.312822 13 H 3.281910 2.885872 1.798308 2.532647 4.063492 14 H 2.110910 1.798308 2.885902 4.202818 4.695686 15 C 3.206457 3.981526 4.583784 4.802320 3.868447 16 C 2.782063 2.787509 3.291928 4.112511 3.995939 17 C 3.397264 3.291982 2.787479 3.184422 3.554385 18 C 4.083619 4.583826 3.981514 3.416235 3.058907 19 H 2.713214 2.163592 3.310754 4.698057 4.776418 20 H 3.891819 3.310826 2.163573 2.864214 3.998388 21 O 5.062380 5.603724 4.615727 3.480059 3.204593 22 O 3.621115 4.615722 5.603678 5.865668 4.609245 23 O 3.986474 4.890969 4.890945 4.447354 3.328623 11 12 13 14 15 11 H 0.000000 12 H 2.498247 0.000000 13 H 4.695729 4.202849 0.000000 14 H 4.063473 2.532664 2.245114 0.000000 15 C 3.058876 3.416141 5.540432 5.058855 0.000000 16 C 3.554364 3.184362 4.505506 4.155146 1.495572 17 C 3.995886 4.112457 4.155146 4.505518 2.304226 18 C 3.868356 4.802238 5.058878 5.540422 2.273469 19 H 3.998399 2.864182 4.505167 3.752720 2.264912 20 H 4.776367 4.698024 3.752711 4.505199 3.379661 21 O 4.609134 5.865585 5.582453 6.415081 3.405628 22 O 3.204594 3.479962 6.415093 5.582421 1.217537 23 O 3.328542 4.447254 5.814967 5.814940 1.409843 16 17 18 19 20 16 C 0.000000 17 C 1.351557 0.000000 18 C 2.304226 1.495572 0.000000 19 H 1.089963 2.220073 3.379660 0.000000 20 H 2.220073 1.089963 2.264912 2.767699 0.000000 21 O 3.505831 2.505400 1.217536 4.566161 2.921441 22 O 2.505401 3.505831 3.405628 2.921442 4.566162 23 O 2.355683 2.355683 1.409843 3.381400 3.381400 21 22 23 21 O 0.000000 22 O 4.449548 0.000000 23 O 2.243296 2.243296 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): 1.2047440 0.7849586 0.6146108 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.7171774397 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.803987305883E-01 A.U. after 12 cycles Convg = 0.2681D-08 -V/T = 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.48D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.70D-02 Max=4.22D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.87D-03 Max=4.65D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.40D-04 Max=8.33D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.50D-04 Max=1.89D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.88D-05 Max=2.98D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.38D-06 Max=6.87D-05 LinEq1: Iter= 7 NonCon= 52 RMS=9.48D-07 Max=7.89D-06 LinEq1: Iter= 8 NonCon= 19 RMS=1.24D-07 Max=1.00D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.51D-08 Max=1.17D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.81D-09 Max=1.49D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001758198 0.000012576 0.000839897 2 6 -0.001758177 -0.000012430 0.000839944 3 6 -0.003254661 -0.000175617 0.002140290 4 6 -0.001096869 -0.000035933 0.000292855 5 6 -0.001096974 0.000035996 0.000292917 6 6 -0.003254765 0.000175825 0.002140400 7 1 0.000050556 -0.000022231 0.000131824 8 1 0.000050550 0.000022223 0.000131834 9 1 -0.000444110 0.000003915 0.000314827 10 1 -0.000046287 0.000004847 -0.000010622 11 1 -0.000046307 -0.000004842 -0.000010609 12 1 -0.000444129 -0.000003889 0.000314847 13 1 -0.000160441 -0.000003896 -0.000130249 14 1 -0.000160451 0.000003919 -0.000130266 15 6 0.001684769 0.000002944 -0.000913186 16 6 0.003449056 -0.000021855 -0.002871588 17 6 0.003449134 0.000021651 -0.002871641 18 6 0.001684854 -0.000003065 -0.000913222 19 1 0.000307729 -0.000006518 -0.000269275 20 1 0.000307745 0.000006501 -0.000269288 21 8 0.000832250 0.000051669 0.000325030 22 8 0.000832123 -0.000051750 0.000325005 23 8 0.000872606 -0.000000041 0.000300276 ------------------------------------------------------------------- Cartesian Forces: Max 0.003449134 RMS 0.001152985 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 4.65813 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.552980 0.761167 -0.490224 2 6 0 -2.553025 -0.761005 -0.490268 3 6 0 -1.639847 -1.406942 0.483513 4 6 0 -0.950589 -0.723988 1.414286 5 6 0 -0.950524 0.723949 1.414308 6 6 0 -1.639728 1.406993 0.483561 7 1 0 -2.313454 1.133972 -1.523767 8 1 0 -2.313482 -1.133766 -1.523824 9 1 0 -1.594735 -2.506533 0.430807 10 1 0 -0.330924 -1.233170 2.168907 11 1 0 -0.330804 1.233052 2.168938 12 1 0 -1.594518 2.506582 0.430888 13 1 0 -3.595238 -1.122943 -0.262038 14 1 0 -3.595162 1.123154 -0.261932 15 6 0 1.478560 1.136684 -0.305694 16 6 0 0.433970 0.675623 -1.271871 17 6 0 0.433940 -0.675613 -1.271883 18 6 0 1.478508 -1.136737 -0.305712 19 1 0 -0.172754 1.383484 -1.836589 20 1 0 -0.172815 -1.383438 -1.836613 21 8 0 1.878888 -2.224715 0.066163 22 8 0 1.878993 2.224637 0.066195 23 8 0 2.098966 -0.000045 0.251579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522172 0.000000 3 C 2.546109 1.483030 0.000000 4 C 2.898361 2.489276 1.344560 0.000000 5 C 2.489275 2.898363 2.425334 1.447937 0.000000 6 C 1.483030 2.546110 2.813936 2.425333 1.344560 7 H 1.124531 2.171740 3.307441 3.733842 3.264657 8 H 2.171741 1.124531 2.134903 3.264641 3.733816 9 H 3.527661 2.193984 1.101777 2.135327 3.437775 10 H 3.998236 3.497411 2.141035 1.101229 2.187153 11 H 3.497411 3.998238 3.394675 2.187153 1.101229 12 H 2.193985 3.527661 3.914140 3.437775 2.135327 13 H 2.165234 1.126630 2.111885 3.156484 3.635335 14 H 1.126630 2.165235 3.283341 3.635300 3.156462 15 C 4.053194 4.459705 4.100895 3.510157 3.004864 16 C 3.088715 3.405429 3.423327 3.330369 3.022370 17 C 3.405440 3.088717 2.813689 3.022378 3.330336 18 C 4.459705 4.053208 3.228006 3.004874 3.510102 19 H 2.804541 3.475213 3.914296 3.951538 3.407087 20 H 3.475238 2.804545 2.745127 3.407074 3.951506 21 O 5.372756 4.700417 3.636541 3.474991 4.303218 22 O 4.700397 5.372755 5.073930 4.303287 3.475002 23 O 4.771825 4.771836 4.001484 3.343018 3.342977 6 7 8 9 10 6 C 0.000000 7 H 2.134904 0.000000 8 H 3.307416 2.267738 0.000000 9 H 3.914141 4.194067 2.494328 0.000000 10 H 3.394675 4.813485 4.192455 2.497932 0.000000 11 H 2.141035 4.192468 4.813453 4.313133 2.466222 12 H 1.101777 2.494314 4.194036 5.013115 4.313134 13 H 3.283370 2.885930 1.798644 2.529104 4.071534 14 H 2.111883 1.798644 2.885960 4.201931 4.702817 15 C 3.227958 3.982848 4.584578 4.822925 3.874802 16 C 2.813657 2.796761 3.299372 4.140154 4.008430 17 C 3.423293 3.299427 2.796731 3.219774 3.568603 18 C 4.100842 4.584621 3.982837 3.444361 3.067097 19 H 2.745116 2.177776 3.319199 4.721795 4.787055 20 H 3.914275 3.319271 2.177758 2.902481 4.011455 21 O 5.073873 5.602177 4.614563 3.504061 3.207485 22 O 3.636500 4.614558 5.602132 5.880791 4.611027 23 O 4.001425 4.889509 4.889486 4.467441 3.331833 11 12 13 14 15 11 H 0.000000 12 H 2.497933 0.000000 13 H 4.702859 4.201961 0.000000 14 H 4.071515 2.529120 2.246096 0.000000 15 C 3.067066 3.444268 5.554390 5.073929 0.000000 16 C 3.568582 3.219714 4.526491 4.177818 1.495742 17 C 4.008377 4.140101 4.177818 4.526503 2.304164 18 C 3.874713 4.822845 5.073952 5.554381 2.273420 19 H 4.011466 2.902450 4.524906 3.776267 2.265257 20 H 4.787005 4.721764 3.776258 4.524940 3.379610 21 O 4.610917 5.880709 5.593539 6.425037 3.405516 22 O 3.207487 3.503965 6.425048 5.593506 1.217494 23 O 3.331753 4.467343 5.826548 5.826522 1.409826 16 17 18 19 20 16 C 0.000000 17 C 1.351237 0.000000 18 C 2.304164 1.495742 0.000000 19 H 1.089994 2.219651 3.379609 0.000000 20 H 2.219651 1.089994 2.265256 2.766921 0.000000 21 O 3.505722 2.505585 1.217494 4.566048 2.921950 22 O 2.505586 3.505722 3.405516 2.921951 4.566049 23 O 2.355767 2.355767 1.409826 3.381613 3.381613 21 22 23 21 O 0.000000 22 O 4.449352 0.000000 23 O 2.243205 2.243205 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): 1.2021659 0.7794685 0.6118585 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.1614428438 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.811312090357E-01 A.U. after 12 cycles Convg = 0.2678D-08 -V/T = 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.70D-02 Max=4.09D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.79D-03 Max=4.49D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.28D-04 Max=8.28D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.49D-04 Max=1.86D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.87D-05 Max=3.02D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.32D-06 Max=6.71D-05 LinEq1: Iter= 7 NonCon= 52 RMS=9.30D-07 Max=7.67D-06 LinEq1: Iter= 8 NonCon= 19 RMS=1.23D-07 Max=9.76D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.51D-08 Max=1.28D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.78D-09 Max=1.52D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001667711 0.000011915 0.000801301 2 6 -0.001667685 -0.000011786 0.000801334 3 6 -0.002998824 -0.000138468 0.001955782 4 6 -0.001173372 -0.000027688 0.000377188 5 6 -0.001173455 0.000027756 0.000377235 6 6 -0.002998913 0.000138655 0.001955875 7 1 0.000036008 -0.000019842 0.000124158 8 1 0.000036005 0.000019836 0.000124167 9 1 -0.000398961 0.000006254 0.000282102 10 1 -0.000061695 0.000004151 0.000003481 11 1 -0.000061711 -0.000004146 0.000003491 12 1 -0.000398977 -0.000006231 0.000282119 13 1 -0.000149381 -0.000003760 -0.000111060 14 1 -0.000149390 0.000003779 -0.000111071 15 6 0.001590146 0.000003854 -0.000859249 16 6 0.003253805 -0.000015658 -0.002673420 17 6 0.003253867 0.000015470 -0.002673458 18 6 0.001590219 -0.000003961 -0.000859278 19 1 0.000302580 -0.000006552 -0.000263075 20 1 0.000302593 0.000006536 -0.000263084 21 8 0.000836272 0.000055567 0.000253557 22 8 0.000836151 -0.000055643 0.000253549 23 8 0.000862429 -0.000000038 0.000218355 ------------------------------------------------------------------- Cartesian Forces: Max 0.003253867 RMS 0.001082143 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 4.91695 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.559910 0.761154 -0.486832 2 6 0 -2.559955 -0.760992 -0.486876 3 6 0 -1.652263 -1.407446 0.491531 4 6 0 -0.955724 -0.724072 1.416144 5 6 0 -0.955659 0.724033 1.416166 6 6 0 -1.652144 1.407497 0.491580 7 1 0 -2.311556 1.133324 -1.518681 8 1 0 -2.311583 -1.133118 -1.518737 9 1 0 -1.614059 -2.507541 0.444332 10 1 0 -0.334355 -1.233000 2.169527 11 1 0 -0.334236 1.232882 2.169558 12 1 0 -1.613842 2.507591 0.444414 13 1 0 -3.603646 -1.123420 -0.267007 14 1 0 -3.603571 1.123632 -0.266901 15 6 0 1.485190 1.136663 -0.309272 16 6 0 0.447527 0.675483 -1.283069 17 6 0 0.447498 -0.675474 -1.283081 18 6 0 1.485138 -1.136717 -0.309290 19 1 0 -0.157815 1.383097 -1.849635 20 1 0 -0.157875 -1.383052 -1.849660 21 8 0 1.881610 -2.224600 0.066896 22 8 0 1.881714 2.224523 0.066928 23 8 0 2.101770 -0.000045 0.252221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522147 0.000000 3 C 2.546339 1.482932 0.000000 4 C 2.898383 2.489258 1.344274 0.000000 5 C 2.489257 2.898385 2.425574 1.448106 0.000000 6 C 1.482932 2.546340 2.814943 2.425574 1.344274 7 H 1.124679 2.171349 3.306226 3.728458 3.258727 8 H 2.171350 1.124679 2.133340 3.258711 3.728431 9 H 3.527899 2.193696 1.101770 2.135084 3.438172 10 H 3.998248 3.497508 2.140790 1.101223 2.187133 11 H 3.497507 3.998250 3.394746 2.187133 1.101223 12 H 2.193696 3.527898 3.915508 3.438172 2.135084 13 H 2.165486 1.126494 2.112806 3.162905 3.641153 14 H 1.126494 2.165487 3.284689 3.641118 3.162883 15 C 4.066370 4.471671 4.117935 3.521003 3.017473 16 C 3.112235 3.426709 3.449191 3.348674 3.042558 17 C 3.426720 3.112238 2.845000 3.042566 3.348642 18 C 4.471671 4.066384 3.249291 3.017483 3.520949 19 H 2.830919 3.496356 3.937202 3.967636 3.425840 20 H 3.496383 2.830923 2.777583 3.425827 3.967604 21 O 5.380375 4.709173 3.651891 3.481740 4.308719 22 O 4.709153 5.380374 5.085320 4.308788 3.481752 23 O 4.780887 4.780898 4.016318 3.350702 3.350661 6 7 8 9 10 6 C 0.000000 7 H 2.133342 0.000000 8 H 3.306201 2.266441 0.000000 9 H 3.915509 4.194737 2.495841 0.000000 10 H 3.394746 4.807462 4.186012 2.497677 0.000000 11 H 2.140790 4.186026 4.807430 4.313365 2.465882 12 H 1.101770 2.495828 4.194707 5.015132 4.313365 13 H 3.284716 2.886015 1.798986 2.525916 4.078844 14 H 2.112804 1.798986 2.886044 4.201122 4.709317 15 C 3.249244 3.984716 4.585869 4.842881 3.882074 16 C 2.844968 2.806718 3.307456 4.167217 4.021699 17 C 3.449158 3.307511 2.806688 3.254296 3.583661 18 C 4.117883 4.585912 3.984704 3.471618 3.076420 19 H 2.777572 2.193289 3.328595 4.745524 4.798832 20 H 3.937183 3.328668 2.193271 2.940638 4.025857 21 O 5.085263 5.601102 4.613939 3.527352 3.211670 22 O 3.651851 4.613934 5.601056 5.895362 4.613713 23 O 4.016260 4.888565 4.888541 4.486851 3.336307 11 12 13 14 15 11 H 0.000000 12 H 2.497678 0.000000 13 H 4.709358 4.201152 0.000000 14 H 4.078825 2.525931 2.247053 0.000000 15 C 3.076390 3.471526 5.568305 5.088954 0.000000 16 C 3.583641 3.254238 4.547575 4.200575 1.495898 17 C 4.021647 4.167165 4.200575 4.547588 2.304116 18 C 3.881985 4.842802 5.088977 5.568297 2.273380 19 H 4.025867 2.940607 4.545448 3.800737 2.265594 20 H 4.798784 4.745494 3.800729 4.545483 3.379559 21 O 4.613604 5.895281 5.604652 6.435005 3.405399 22 O 3.211673 3.527257 6.435015 5.604619 1.217455 23 O 3.336228 4.486753 5.838095 5.838070 1.409805 16 17 18 19 20 16 C 0.000000 17 C 1.350957 0.000000 18 C 2.304116 1.495898 0.000000 19 H 1.090024 2.219257 3.379559 0.000000 20 H 2.219257 1.090024 2.265593 2.766148 0.000000 21 O 3.505636 2.505775 1.217455 4.565941 2.922480 22 O 2.505775 3.505636 3.405399 2.922481 4.565942 23 O 2.355839 2.355839 1.409806 3.381805 3.381805 21 22 23 21 O 0.000000 22 O 4.449123 0.000000 23 O 2.243092 2.243092 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): 1.1995709 0.7739219 0.6090718 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 459.5997771647 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.818191137646E-01 A.U. after 12 cycles Convg = 0.2839D-08 -V/T = 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.69D-02 Max=3.95D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.72D-03 Max=4.34D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.17D-04 Max=8.23D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.48D-04 Max=1.83D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.85D-05 Max=3.05D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.26D-06 Max=6.55D-05 LinEq1: Iter= 7 NonCon= 50 RMS=9.14D-07 Max=7.47D-06 LinEq1: Iter= 8 NonCon= 19 RMS=1.22D-07 Max=9.51D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.49D-08 Max=1.37D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.74D-09 Max=1.52D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001577775 0.000011115 0.000762709 2 6 -0.001577743 -0.000011000 0.000762729 3 6 -0.002770712 -0.000108702 0.001794374 4 6 -0.001237761 -0.000020815 0.000457990 5 6 -0.001237826 0.000020886 0.000458027 6 6 -0.002770792 0.000108871 0.001794454 7 1 0.000024178 -0.000017668 0.000116696 8 1 0.000024177 0.000017664 0.000116703 9 1 -0.000359195 0.000007426 0.000253191 10 1 -0.000075144 0.000003537 0.000016658 11 1 -0.000075156 -0.000003531 0.000016666 12 1 -0.000359209 -0.000007406 0.000253206 13 1 -0.000139243 -0.000003553 -0.000094912 14 1 -0.000139253 0.000003569 -0.000094920 15 6 0.001505303 0.000004185 -0.000814221 16 6 0.003079194 -0.000010775 -0.002500911 17 6 0.003079241 0.000010602 -0.002500935 18 6 0.001505365 -0.000004282 -0.000814244 19 1 0.000296546 -0.000006569 -0.000255381 20 1 0.000296557 0.000006554 -0.000255387 21 8 0.000832652 0.000056472 0.000186497 22 8 0.000832537 -0.000056544 0.000186504 23 8 0.000844059 -0.000000034 0.000154506 ------------------------------------------------------------------- Cartesian Forces: Max 0.003079241 RMS 0.001019836 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 5.17576 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.566860 0.761144 -0.483413 2 6 0 -2.566905 -0.760981 -0.483457 3 6 0 -1.664436 -1.407860 0.499359 4 6 0 -0.961448 -0.724140 1.418455 5 6 0 -0.961383 0.724101 1.418477 6 6 0 -1.664318 1.407913 0.499408 7 1 0 -2.310132 1.132719 -1.513578 8 1 0 -2.310159 -1.132513 -1.513634 9 1 0 -1.632535 -2.508353 0.457235 10 1 0 -0.338703 -1.232843 2.170841 11 1 0 -0.338584 1.232725 2.170873 12 1 0 -1.632319 2.508404 0.457318 13 1 0 -3.611930 -1.123879 -0.271503 14 1 0 -3.611855 1.124092 -0.271397 15 6 0 1.491860 1.136645 -0.312877 16 6 0 0.461151 0.675360 -1.294202 17 6 0 0.461121 -0.675352 -1.294214 18 6 0 1.491808 -1.136699 -0.312894 19 1 0 -0.142332 1.382724 -1.863116 20 1 0 -0.142391 -1.382680 -1.863141 21 8 0 1.884472 -2.224476 0.067452 22 8 0 1.884576 2.224398 0.067484 23 8 0 2.104669 -0.000045 0.252710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522125 0.000000 3 C 2.546524 1.482845 0.000000 4 C 2.898364 2.489200 1.344026 0.000000 5 C 2.489199 2.898366 2.425762 1.448241 0.000000 6 C 1.482845 2.546525 2.815773 2.425762 1.344026 7 H 1.124820 2.170987 3.305054 3.723398 3.253159 8 H 2.170988 1.124820 2.131880 3.253143 3.723371 9 H 3.528085 2.193457 1.101760 2.134881 3.438486 10 H 3.998216 3.497547 2.140574 1.101216 2.187101 11 H 3.497547 3.998218 3.394781 2.187101 1.101216 12 H 2.193458 3.528085 3.916621 3.438486 2.134881 13 H 2.165731 1.126364 2.113671 3.168723 3.646432 14 H 1.126365 2.165731 3.285923 3.646398 3.168702 15 C 4.079619 4.483710 4.134784 3.532527 3.030871 16 C 3.135855 3.448116 3.474879 3.367624 3.063430 17 C 3.448128 3.135857 2.876015 3.063439 3.367593 18 C 4.483711 4.079633 3.270345 3.030881 3.532474 19 H 2.858020 3.518165 3.960486 3.984788 3.445793 20 H 3.518193 2.858025 2.810456 3.445781 3.984758 21 O 5.388110 4.718058 3.667173 3.489338 4.314889 22 O 4.718038 5.388108 5.096598 4.314957 3.489349 23 O 4.790038 4.790049 4.030997 3.359219 3.359178 6 7 8 9 10 6 C 0.000000 7 H 2.131882 0.000000 8 H 3.305029 2.265232 0.000000 9 H 3.916622 4.195312 2.497285 0.000000 10 H 3.394781 4.801808 4.179960 2.497473 0.000000 11 H 2.140574 4.179974 4.801776 4.313528 2.465568 12 H 1.101760 2.497272 4.195282 5.016756 4.313529 13 H 3.285950 2.886116 1.799325 2.523060 4.085454 14 H 2.113669 1.799325 2.886145 4.200389 4.715209 15 C 3.270298 3.987084 4.587619 4.862193 3.890281 16 C 2.875984 2.817323 3.316129 4.193695 4.035781 17 C 3.474847 3.316185 2.817292 3.287987 3.599600 18 C 4.134733 4.587662 3.987072 3.498006 3.086900 19 H 2.810444 2.209986 3.338867 4.769194 4.811711 20 H 3.960468 3.338941 2.209968 2.978559 4.041535 21 O 5.096542 5.600457 4.613800 3.549909 3.217155 22 O 3.667132 4.613794 5.600410 5.909391 4.617315 23 O 4.030939 4.888087 4.888064 4.505567 3.342018 11 12 13 14 15 11 H 0.000000 12 H 2.497474 0.000000 13 H 4.715250 4.200419 0.000000 14 H 4.085436 2.523075 2.247972 0.000000 15 C 3.086870 3.497915 5.582146 5.103899 0.000000 16 C 3.599580 3.287930 4.568715 4.223371 1.496043 17 C 4.035729 4.193644 4.223370 4.568729 2.304078 18 C 3.890193 4.862115 5.103921 5.582139 2.273344 19 H 4.041545 2.978528 4.566662 3.825970 2.265917 20 H 4.811663 4.769166 3.825962 4.566699 3.379511 21 O 4.617207 5.909311 5.615749 6.444947 3.405279 22 O 3.217158 3.549814 6.444956 5.615716 1.217418 23 O 3.341940 4.505470 5.849556 5.849532 1.409783 16 17 18 19 20 16 C 0.000000 17 C 1.350712 0.000000 18 C 2.304078 1.496043 0.000000 19 H 1.090054 2.218892 3.379511 0.000000 20 H 2.218893 1.090054 2.265916 2.765404 0.000000 21 O 3.505566 2.505962 1.217418 4.565843 2.923009 22 O 2.505962 3.505566 3.405280 2.923010 4.565843 23 O 2.355899 2.355899 1.409783 3.381979 3.381979 21 22 23 21 O 0.000000 22 O 4.448874 0.000000 23 O 2.242966 2.242966 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): 1.1969499 0.7683357 0.6062593 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 459.0331859571 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.824676748258E-01 A.U. after 12 cycles Convg = 0.2491D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.69D-02 Max=3.81D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.66D-03 Max=4.20D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.06D-04 Max=8.16D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.47D-04 Max=1.80D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.84D-05 Max=3.06D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.20D-06 Max=6.40D-05 LinEq1: Iter= 7 NonCon= 50 RMS=9.01D-07 Max=7.26D-06 LinEq1: Iter= 8 NonCon= 17 RMS=1.21D-07 Max=9.29D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.48D-08 Max=1.44D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.70D-09 Max=1.49D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001489360 0.000010253 0.000724482 2 6 -0.001489323 -0.000010150 0.000724492 3 6 -0.002566035 -0.000084939 0.001652011 4 6 -0.001290970 -0.000015103 0.000533587 5 6 -0.001291021 0.000015177 0.000533615 6 6 -0.002566106 0.000085092 0.001652082 7 1 0.000014560 -0.000015680 0.000109485 8 1 0.000014561 0.000015678 0.000109491 9 1 -0.000324019 0.000007776 0.000227535 10 1 -0.000086834 0.000003001 0.000028816 11 1 -0.000086843 -0.000002995 0.000028821 12 1 -0.000324032 -0.000007758 0.000227547 13 1 -0.000129901 -0.000003287 -0.000081248 14 1 -0.000129911 0.000003300 -0.000081252 15 6 0.001428343 0.000004134 -0.000775926 16 6 0.002921212 -0.000006941 -0.002348647 17 6 0.002921247 0.000006781 -0.002348661 18 6 0.001428394 -0.000004223 -0.000775944 19 1 0.000289706 -0.000006576 -0.000246607 20 1 0.000289714 0.000006561 -0.000246610 21 8 0.000823711 0.000055346 0.000124101 22 8 0.000823599 -0.000055414 0.000124117 23 8 0.000819310 -0.000000032 0.000104713 ------------------------------------------------------------------- Cartesian Forces: Max 0.002921247 RMS 0.000964471 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 5.43457 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.573793 0.761134 -0.479984 2 6 0 -2.573838 -0.760971 -0.480028 3 6 0 -1.676358 -1.408198 0.507000 4 6 0 -0.967741 -0.724193 1.421232 5 6 0 -0.967676 0.724155 1.421255 6 6 0 -1.676240 1.408252 0.507049 7 1 0 -2.309138 1.132159 -1.508485 8 1 0 -2.309165 -1.131953 -1.508540 9 1 0 -1.650171 -2.508997 0.469518 10 1 0 -0.343947 -1.232698 2.172869 11 1 0 -0.343829 1.232581 2.172901 12 1 0 -1.649955 2.509049 0.469601 13 1 0 -3.620068 -1.124315 -0.275565 14 1 0 -3.619994 1.124529 -0.275459 15 6 0 1.498560 1.136629 -0.316514 16 6 0 0.474826 0.675252 -1.305271 17 6 0 0.474796 -0.675245 -1.305283 18 6 0 1.498509 -1.136683 -0.316532 19 1 0 -0.126389 1.382375 -1.876934 20 1 0 -0.126448 -1.382331 -1.876959 21 8 0 1.887457 -2.224348 0.067821 22 8 0 1.887561 2.224270 0.067853 23 8 0 2.107635 -0.000045 0.253067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522106 0.000000 3 C 2.546670 1.482766 0.000000 4 C 2.898314 2.489115 1.343809 0.000000 5 C 2.489114 2.898315 2.425907 1.448348 0.000000 6 C 1.482766 2.546671 2.816450 2.425907 1.343809 7 H 1.124952 2.170653 3.303938 3.718687 3.247978 8 H 2.170653 1.124952 2.130530 3.247962 3.718660 9 H 3.528228 2.193261 1.101748 2.134712 3.438732 10 H 3.998151 3.497542 2.140383 1.101205 2.187061 11 H 3.497542 3.998152 3.394787 2.187061 1.101206 12 H 2.193261 3.528227 3.917515 3.438732 2.134713 13 H 2.165964 1.126243 2.114476 3.173966 3.651195 14 H 1.126243 2.165964 3.287046 3.651162 3.173946 15 C 4.092894 4.495781 4.151437 3.544723 3.045044 16 C 3.159517 3.469598 3.500383 3.387221 3.084987 17 C 3.469611 3.159520 2.906725 3.084995 3.387189 18 C 4.495783 4.092908 3.291155 3.045055 3.544670 19 H 2.885688 3.540520 3.984073 4.002924 3.466853 20 H 3.540548 2.885693 2.843616 3.466841 4.002894 21 O 5.395919 4.727024 3.682357 3.497762 4.321717 22 O 4.727004 5.395917 5.107758 4.321784 3.497773 23 O 4.799221 4.799231 4.045489 3.368521 3.368481 6 7 8 9 10 6 C 0.000000 7 H 2.130531 0.000000 8 H 3.303912 2.264113 0.000000 9 H 3.917515 4.195802 2.498647 0.000000 10 H 3.394787 4.796550 4.174327 2.497312 0.000000 11 H 2.140383 4.174341 4.796517 4.313635 2.465279 12 H 1.101748 2.498634 4.195772 5.018047 4.313636 13 H 3.287073 2.886227 1.799654 2.520514 4.091399 14 H 2.114473 1.799654 2.886256 4.199727 4.720521 15 C 3.291108 3.989910 4.589789 4.880875 3.899432 16 C 2.906695 2.828518 3.325345 4.219589 4.050694 17 C 3.500352 3.325401 2.828487 3.320851 3.616439 18 C 4.151386 4.589833 3.989898 3.523536 3.098544 19 H 2.843604 2.227724 3.349936 4.792757 4.825644 20 H 3.984056 3.350011 2.227707 3.016134 4.058424 21 O 5.107704 5.600205 4.614096 3.571722 3.223935 22 O 3.682317 4.614090 5.600157 5.922896 4.621834 23 O 4.045432 4.888030 4.888006 4.523582 3.348929 11 12 13 14 15 11 H 0.000000 12 H 2.497312 0.000000 13 H 4.720560 4.199756 0.000000 14 H 4.091381 2.520529 2.248844 0.000000 15 C 3.098514 3.523445 5.595883 5.118733 0.000000 16 C 3.616419 3.320794 4.589869 4.246164 1.496176 17 C 4.050643 4.219539 4.246163 4.589883 2.304049 18 C 3.899345 4.880799 5.118756 5.595877 2.273312 19 H 4.058433 3.016103 4.588428 3.851816 2.266222 20 H 4.825597 4.792730 3.851807 4.588465 3.379468 21 O 4.621726 5.922817 5.626795 6.454830 3.405161 22 O 3.223937 3.571627 6.454838 5.626762 1.217384 23 O 3.348851 4.523486 5.860889 5.860865 1.409760 16 17 18 19 20 16 C 0.000000 17 C 1.350497 0.000000 18 C 2.304049 1.496175 0.000000 19 H 1.090083 2.218560 3.379468 0.000000 20 H 2.218560 1.090083 2.266222 2.764706 0.000000 21 O 3.505509 2.506141 1.217384 4.565753 2.923521 22 O 2.506142 3.505509 3.405161 2.923522 4.565753 23 O 2.355952 2.355952 1.409760 3.382137 3.382137 21 22 23 21 O 0.000000 22 O 4.448618 0.000000 23 O 2.242837 2.242837 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): 1.1942972 0.7627255 0.6034285 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.4626800301 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.830811566527E-01 A.U. after 12 cycles Convg = 0.2597D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.69D-02 Max=3.67D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.60D-03 Max=4.08D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.95D-04 Max=8.09D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.46D-04 Max=1.78D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.82D-05 Max=3.06D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.14D-06 Max=6.25D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.89D-07 Max=7.86D-06 LinEq1: Iter= 8 NonCon= 16 RMS=1.20D-07 Max=9.09D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.46D-08 Max=1.48D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.66D-09 Max=1.45D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001403236 0.000009381 0.000686891 2 6 -0.001403194 -0.000009288 0.000686892 3 6 -0.002381398 -0.000066050 0.001525540 4 6 -0.001333891 -0.000010400 0.000602730 5 6 -0.001333933 0.000010476 0.000602752 6 6 -0.002381463 0.000066189 0.001525603 7 1 0.000006761 -0.000013858 0.000102559 8 1 0.000006764 0.000013858 0.000102564 9 1 -0.000292792 0.000007566 0.000204684 10 1 -0.000096932 0.000002541 0.000039854 11 1 -0.000096939 -0.000002535 0.000039858 12 1 -0.000292803 -0.000007550 0.000204695 13 1 -0.000121260 -0.000002975 -0.000069640 14 1 -0.000121269 0.000002986 -0.000069642 15 6 0.001357817 0.000003852 -0.000742647 16 6 0.002776596 -0.000003958 -0.002212293 17 6 0.002776621 0.000003808 -0.002212298 18 6 0.001357862 -0.000003934 -0.000742659 19 1 0.000282156 -0.000006568 -0.000237093 20 1 0.000282162 0.000006554 -0.000237094 21 8 0.000811259 0.000052917 0.000066503 22 8 0.000811154 -0.000052982 0.000066527 23 8 0.000789956 -0.000000029 0.000065711 ------------------------------------------------------------------- Cartesian Forces: Max 0.002776621 RMS 0.000914774 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 5.69339 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.580678 0.761126 -0.476561 2 6 0 -2.580723 -0.760963 -0.476605 3 6 0 -1.688023 -1.408470 0.514460 4 6 0 -0.974579 -0.724235 1.424479 5 6 0 -0.974514 0.724197 1.424501 6 6 0 -1.687906 1.408524 0.514510 7 1 0 -2.308532 1.131645 -1.503422 8 1 0 -2.308559 -1.131439 -1.503477 9 1 0 -1.666986 -2.509502 0.481190 10 1 0 -0.350062 -1.232566 2.175615 11 1 0 -0.349945 1.232449 2.175647 12 1 0 -1.666771 2.509555 0.481274 13 1 0 -3.628047 -1.124723 -0.279229 14 1 0 -3.627973 1.124937 -0.279123 15 6 0 1.505285 1.136613 -0.320188 16 6 0 0.488537 0.675157 -1.316274 17 6 0 0.488508 -0.675151 -1.316286 18 6 0 1.505233 -1.136668 -0.320206 19 1 0 -0.110067 1.382052 -1.891000 20 1 0 -0.110126 -1.382009 -1.891025 21 8 0 1.890550 -2.224221 0.068000 22 8 0 1.890653 2.224143 0.068032 23 8 0 2.110643 -0.000046 0.253312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522088 0.000000 3 C 2.546783 1.482696 0.000000 4 C 2.898241 2.489009 1.343621 0.000000 5 C 2.489009 2.898243 2.426014 1.448432 0.000000 6 C 1.482696 2.546783 2.816995 2.426014 1.343621 7 H 1.125074 2.170347 3.302887 3.714341 3.243201 8 H 2.170347 1.125075 2.129291 3.243185 3.714313 9 H 3.528332 2.193097 1.101735 2.134572 3.438918 10 H 3.998061 3.497503 2.140215 1.101194 2.187015 11 H 3.497503 3.998062 3.394769 2.187015 1.101194 12 H 2.193098 3.528331 3.918223 3.438918 2.134572 13 H 2.166183 1.126129 2.115218 3.178664 3.655467 14 H 1.126130 2.166184 3.288059 3.655434 3.178644 15 C 4.106158 4.507851 4.167890 3.557575 3.059972 16 C 3.183173 3.491109 3.525692 3.407452 3.107213 17 C 3.491122 3.183175 2.937120 3.107221 3.407421 18 C 4.507853 4.106173 3.311711 3.059983 3.557523 19 H 2.913779 3.563308 4.007892 4.021968 3.488924 20 H 3.563337 2.913783 2.876946 3.488913 4.021939 21 O 5.403769 4.736032 3.697427 3.506986 4.329186 22 O 4.736012 5.403766 5.118799 4.329253 3.506997 23 O 4.808387 4.808397 4.059769 3.378561 3.378521 6 7 8 9 10 6 C 0.000000 7 H 2.129293 0.000000 8 H 3.302862 2.263084 0.000000 9 H 3.918223 4.196214 2.499916 0.000000 10 H 3.394769 4.791703 4.169132 2.497184 0.000000 11 H 2.140215 4.169146 4.791669 4.313696 2.465015 12 H 1.101735 2.499903 4.196184 5.019056 4.313697 13 H 3.288086 2.886341 1.799966 2.518255 4.096715 14 H 2.115215 1.799967 2.886370 4.199130 4.725279 15 C 3.311665 3.993152 4.592346 4.898945 3.909522 16 C 2.937090 2.840246 3.335053 4.244904 4.066442 17 C 3.525661 3.335110 2.840215 3.352897 3.634183 18 C 4.167840 4.592390 3.993140 3.548223 3.111341 19 H 2.876935 2.246368 3.361722 4.816168 4.840577 20 H 4.007876 3.361798 2.246350 3.053270 4.076453 21 O 5.118745 5.600312 4.614784 3.592795 3.231991 22 O 3.697386 4.614778 5.600264 5.935898 4.627261 23 O 4.059712 4.888348 4.888323 4.540900 3.356997 11 12 13 14 15 11 H 0.000000 12 H 2.497185 0.000000 13 H 4.725318 4.199160 0.000000 14 H 4.096697 2.518270 2.249661 0.000000 15 C 3.111311 3.548133 5.609494 5.133436 0.000000 16 C 3.634163 3.352841 4.610997 4.268916 1.496297 17 C 4.066391 4.244855 4.268914 4.611013 2.304026 18 C 3.909436 4.898870 5.133458 5.609488 2.273282 19 H 4.076462 3.053240 4.610630 3.878134 2.266507 20 H 4.840530 4.816142 3.878125 4.610669 3.379429 21 O 4.627155 5.935820 5.637764 6.464631 3.405044 22 O 3.231993 3.592701 6.464638 5.637731 1.217351 23 O 3.356919 4.540805 5.872058 5.872034 1.409736 16 17 18 19 20 16 C 0.000000 17 C 1.350308 0.000000 18 C 2.304026 1.496297 0.000000 19 H 1.090109 2.218259 3.379429 0.000000 20 H 2.218259 1.090109 2.266506 2.764062 0.000000 21 O 3.505460 2.506310 1.217351 4.565671 2.924005 22 O 2.506310 3.505460 3.405044 2.924005 4.565672 23 O 2.355998 2.355998 1.409736 3.382280 3.382280 21 22 23 21 O 0.000000 22 O 4.448363 0.000000 23 O 2.242707 2.242707 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): 1.1916103 0.7571049 0.6005858 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.8892495282 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.836630579995E-01 A.U. after 11 cycles Convg = 0.9575D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=3.67D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.55D-03 Max=3.96D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.86D-04 Max=8.00D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.45D-04 Max=1.75D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.80D-05 Max=3.04D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.08D-06 Max=6.12D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.79D-07 Max=8.68D-06 LinEq1: Iter= 8 NonCon= 16 RMS=1.20D-07 Max=8.90D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.44D-08 Max=1.50D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.61D-09 Max=1.39D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001319985 0.000008534 0.000650129 2 6 -0.001319940 -0.000008451 0.000650120 3 6 -0.002214169 -0.000051101 0.001412522 4 6 -0.001367349 -0.000006598 0.000664526 5 6 -0.001367383 0.000006675 0.000664547 6 6 -0.002214225 0.000051228 0.001412576 7 1 0.000000479 -0.000012194 0.000095949 8 1 0.000000484 0.000012195 0.000095954 9 1 -0.000265005 0.000007000 0.000184299 10 1 -0.000105571 0.000002153 0.000049730 11 1 -0.000105576 -0.000002147 0.000049733 12 1 -0.000265012 -0.000006986 0.000184306 13 1 -0.000113240 -0.000002633 -0.000059766 14 1 -0.000113250 0.000002642 -0.000059765 15 6 0.001292643 0.000003398 -0.000713081 16 6 0.002642780 -0.000001643 -0.002088460 17 6 0.002642793 0.000001504 -0.002088458 18 6 0.001292679 -0.000003475 -0.000713089 19 1 0.000274004 -0.000006535 -0.000227122 20 1 0.000274008 0.000006522 -0.000227121 21 8 0.000796668 0.000049684 0.000013763 22 8 0.000796570 -0.000049747 0.000013792 23 8 0.000757597 -0.000000026 0.000034918 ------------------------------------------------------------------- Cartesian Forces: Max 0.002642793 RMS 0.000869743 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 5.95221 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.587490 0.761118 -0.473157 2 6 0 -2.587535 -0.760954 -0.473202 3 6 0 -1.699432 -1.408687 0.521745 4 6 0 -0.981936 -0.724267 1.428190 5 6 0 -0.981871 0.724229 1.428212 6 6 0 -1.699315 1.408741 0.521795 7 1 0 -2.308272 1.131176 -1.498409 8 1 0 -2.308299 -1.130970 -1.498464 9 1 0 -1.683006 -2.509890 0.492267 10 1 0 -0.357017 -1.232445 2.179075 11 1 0 -0.356900 1.232328 2.179107 12 1 0 -1.682791 2.509944 0.492352 13 1 0 -3.635855 -1.125101 -0.282531 14 1 0 -3.635782 1.125315 -0.282425 15 6 0 1.512026 1.136599 -0.323903 16 6 0 0.502269 0.675074 -1.327207 17 6 0 0.502240 -0.675067 -1.327219 18 6 0 1.511975 -1.136654 -0.323921 19 1 0 -0.093440 1.381759 -1.905234 20 1 0 -0.093499 -1.381717 -1.905259 21 8 0 1.893741 -2.224097 0.067985 22 8 0 1.893844 2.224019 0.068018 23 8 0 2.113673 -0.000046 0.253459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522073 0.000000 3 C 2.546867 1.482633 0.000000 4 C 2.898154 2.488892 1.343456 0.000000 5 C 2.488891 2.898155 2.426089 1.448496 0.000000 6 C 1.482633 2.546867 2.817428 2.426089 1.343456 7 H 1.125187 2.170068 3.301910 3.710366 3.238836 8 H 2.170069 1.125188 2.128166 3.238819 3.710338 9 H 3.528403 2.192961 1.101720 2.134455 3.439056 10 H 3.997955 3.497439 2.140066 1.101180 2.186964 11 H 3.497439 3.997956 3.394732 2.186964 1.101180 12 H 2.192961 3.528403 3.918776 3.439057 2.134455 13 H 2.166386 1.126026 2.115895 3.182848 3.659275 14 H 1.126026 2.166387 3.288967 3.659243 3.182828 15 C 4.119381 4.519889 4.184145 3.571063 3.075627 16 C 3.206776 3.512604 3.550798 3.428298 3.130084 17 C 3.512617 3.206778 2.967191 3.130092 3.428268 18 C 4.519892 4.119395 3.332010 3.075637 3.571012 19 H 2.942163 3.586425 4.031876 4.041842 3.511911 20 H 3.586454 2.942168 2.910343 3.511900 4.041813 21 O 5.411633 4.745050 3.712369 3.516982 4.337279 22 O 4.745029 5.411630 5.129723 4.337345 3.516992 23 O 4.817497 4.817506 4.073821 3.389289 3.389249 6 7 8 9 10 6 C 0.000000 7 H 2.128167 0.000000 8 H 3.301884 2.262146 0.000000 9 H 3.918776 4.196559 2.501084 0.000000 10 H 3.394732 4.787274 4.164384 2.497085 0.000000 11 H 2.140067 4.164398 4.787240 4.313720 2.464774 12 H 1.101720 2.501071 4.196529 5.019834 4.313721 13 H 3.288994 2.886454 1.800259 2.516262 4.101440 14 H 2.115893 1.800259 2.886483 4.198595 4.729515 15 C 3.331963 3.996771 4.595252 4.916426 3.920534 16 C 2.967162 2.852451 3.345207 4.269649 4.083015 17 C 3.550768 3.345265 2.852420 3.384140 3.652820 18 C 4.184095 4.595298 3.996758 3.572092 3.125267 19 H 2.910332 2.265785 3.374147 4.839387 4.856451 20 H 4.031861 3.374223 2.265766 3.089893 4.095548 21 O 5.129670 5.600746 4.615823 3.613144 3.241294 22 O 3.712328 4.615818 5.600698 5.948423 4.633582 23 O 4.073765 4.888998 4.888973 4.557534 3.366172 11 12 13 14 15 11 H 0.000000 12 H 2.497085 0.000000 13 H 4.729554 4.198625 0.000000 14 H 4.101422 2.516276 2.250416 0.000000 15 C 3.125237 3.572003 5.622960 5.147988 0.000000 16 C 3.652800 3.384085 4.632067 4.291591 1.496408 17 C 4.082965 4.269601 4.291588 4.632083 2.304007 18 C 3.920449 4.916351 5.148009 5.622955 2.273253 19 H 4.095557 3.089863 4.633165 3.904799 2.266768 20 H 4.856405 4.839361 3.904790 4.633204 3.379396 21 O 4.633476 5.948345 5.648636 6.474332 3.404932 22 O 3.241295 3.613050 6.474338 5.648603 1.217320 23 O 3.366095 4.557439 5.883035 5.883013 1.409711 16 17 18 19 20 16 C 0.000000 17 C 1.350141 0.000000 18 C 2.304007 1.496408 0.000000 19 H 1.090132 2.217988 3.379396 0.000000 20 H 2.217988 1.090132 2.266767 2.763477 0.000000 21 O 3.505417 2.506464 1.217320 4.565598 2.924452 22 O 2.506465 3.505417 3.404932 2.924452 4.565598 23 O 2.356038 2.356038 1.409711 3.382409 3.382409 21 22 23 21 O 0.000000 22 O 4.448116 0.000000 23 O 2.242583 2.242583 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): 1.1888893 0.7514860 0.5977361 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.3138420054 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.842162731703E-01 A.U. after 11 cycles Convg = 0.8722D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=3.72D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.50D-03 Max=3.85D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.76D-04 Max=7.91D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.45D-04 Max=1.73D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.78D-05 Max=3.02D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.01D-06 Max=5.99D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.70D-07 Max=9.39D-06 LinEq1: Iter= 8 NonCon= 16 RMS=1.19D-07 Max=8.73D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.42D-08 Max=1.50D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.57D-09 Max=1.31D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.56 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001240059 0.000007741 0.000614354 2 6 -0.001240012 -0.000007663 0.000614342 3 6 -0.002062298 -0.000039318 0.001311114 4 6 -0.001392088 -0.000003602 0.000718402 5 6 -0.001392114 0.000003678 0.000718415 6 6 -0.002062348 0.000039434 0.001311164 7 1 -0.000004512 -0.000010682 0.000089687 8 1 -0.000004506 0.000010683 0.000089691 9 1 -0.000240241 0.000006234 0.000166096 10 1 -0.000112848 0.000001836 0.000058392 11 1 -0.000112852 -0.000001829 0.000058395 12 1 -0.000240250 -0.000006221 0.000166105 13 1 -0.000105787 -0.000002273 -0.000051388 14 1 -0.000105797 0.000002280 -0.000051386 15 6 0.001231964 0.000002861 -0.000686191 16 6 0.002517783 0.000000129 -0.001974581 17 6 0.002517796 -0.000000258 -0.001974578 18 6 0.001231995 -0.000002931 -0.000686198 19 1 0.000265375 -0.000006474 -0.000216916 20 1 0.000265377 0.000006461 -0.000216915 21 8 0.000780941 0.000046024 -0.000034165 22 8 0.000780849 -0.000046084 -0.000034134 23 8 0.000723633 -0.000000025 0.000010294 ------------------------------------------------------------------- Cartesian Forces: Max 0.002517796 RMS 0.000828582 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 6.21102 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.594209 0.761111 -0.469785 2 6 0 -2.594253 -0.760947 -0.469829 3 6 0 -1.710589 -1.408857 0.528861 4 6 0 -0.989784 -0.724291 1.432354 5 6 0 -0.989719 0.724254 1.432376 6 6 0 -1.710472 1.408912 0.528912 7 1 0 -2.308317 1.130752 -1.493460 8 1 0 -2.308343 -1.130546 -1.493515 9 1 0 -1.698264 -2.510183 0.502769 10 1 0 -0.364774 -1.232335 2.183232 11 1 0 -0.364657 1.232219 2.183264 12 1 0 -1.698050 2.510238 0.502854 13 1 0 -3.643485 -1.125446 -0.285510 14 1 0 -3.643412 1.125661 -0.285404 15 6 0 1.518778 1.136584 -0.327657 16 6 0 0.516006 0.674999 -1.338064 17 6 0 0.515977 -0.674994 -1.338076 18 6 0 1.518727 -1.136640 -0.327675 19 1 0 -0.076575 1.381497 -1.919566 20 1 0 -0.076633 -1.381456 -1.919591 21 8 0 1.897021 -2.223980 0.067777 22 8 0 1.897124 2.223901 0.067810 23 8 0 2.116709 -0.000046 0.253522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522058 0.000000 3 C 2.546928 1.482577 0.000000 4 C 2.898056 2.488768 1.343313 0.000000 5 C 2.488767 2.898057 2.426140 1.448544 0.000000 6 C 1.482576 2.546928 2.817770 2.426140 1.343313 7 H 1.125291 2.169816 3.301012 3.706764 3.234882 8 H 2.169817 1.125291 2.127151 3.234864 3.706735 9 H 3.528448 2.192846 1.101704 2.134358 3.439155 10 H 3.997837 3.497358 2.139934 1.101165 2.186911 11 H 3.497358 3.997838 3.394682 2.186911 1.101165 12 H 2.192846 3.528448 3.919202 3.439155 2.134358 13 H 2.166572 1.125931 2.116509 3.186551 3.662648 14 H 1.125931 2.166573 3.289775 3.662616 3.186531 15 C 4.132535 4.531872 4.200204 3.585161 3.091972 16 C 3.230287 3.534046 3.575695 3.449729 3.153565 17 C 3.534060 3.230289 2.996933 3.153573 3.449698 18 C 4.531875 4.132548 3.352050 3.091983 3.585109 19 H 2.970728 3.609779 4.055968 4.062469 3.535720 20 H 3.609808 2.970732 2.943719 3.535710 4.062440 21 O 5.419491 4.754054 3.727181 3.527716 4.345973 22 O 4.754033 5.419487 5.140535 4.346039 3.527726 23 O 4.826518 4.826528 4.087636 3.400658 3.400618 6 7 8 9 10 6 C 0.000000 7 H 2.127153 0.000000 8 H 3.300986 2.261298 0.000000 9 H 3.919202 4.196845 2.502148 0.000000 10 H 3.394682 4.783263 4.160082 2.497007 0.000000 11 H 2.139934 4.160097 4.783228 4.313716 2.464554 12 H 1.101704 2.502135 4.196815 5.020422 4.313716 13 H 3.289801 2.886563 1.800529 2.514511 4.105613 14 H 2.116507 1.800529 2.886591 4.198117 4.733263 15 C 3.352004 4.000724 4.598474 4.933344 3.932443 16 C 2.996903 2.865076 3.355757 4.293838 4.100393 17 C 3.575665 3.355816 2.865043 3.414600 3.672323 18 C 4.200155 4.598520 4.000711 3.595176 3.140284 19 H 2.943708 2.285851 3.387133 4.862382 4.873205 20 H 4.055952 3.387210 2.285832 3.125946 4.115631 21 O 5.140482 5.601478 4.617177 3.632796 3.251803 22 O 3.727139 4.617171 5.601429 5.960500 4.640772 23 O 4.087581 4.889939 4.889914 4.573503 3.376400 11 12 13 14 15 11 H 0.000000 12 H 2.497008 0.000000 13 H 4.733301 4.198147 0.000000 14 H 4.105595 2.514526 2.251107 0.000000 15 C 3.140254 3.595088 5.636268 5.162375 0.000000 16 C 3.672303 3.414546 4.653046 4.314157 1.496508 17 C 4.100343 4.293791 4.314154 4.653063 2.303991 18 C 3.932358 4.933270 5.162396 5.636264 2.273224 19 H 4.115640 3.125917 4.655937 3.931700 2.267004 20 H 4.873158 4.862357 3.931691 4.655976 3.379367 21 O 4.640666 5.960424 5.659399 6.483921 3.404824 22 O 3.251805 3.632702 6.483927 5.659367 1.217291 23 O 3.376323 4.573410 5.893803 5.893781 1.409687 16 17 18 19 20 16 C 0.000000 17 C 1.349993 0.000000 18 C 2.303991 1.496508 0.000000 19 H 1.090154 2.217747 3.379367 0.000000 20 H 2.217747 1.090154 2.267004 2.762952 0.000000 21 O 3.505378 2.506604 1.217291 4.565531 2.924858 22 O 2.506604 3.505378 3.404825 2.924858 4.565532 23 O 2.356074 2.356074 1.409687 3.382523 3.382523 21 22 23 21 O 0.000000 22 O 4.447882 0.000000 23 O 2.242465 2.242465 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): 1.1861365 0.7458791 0.5948834 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.7373487867 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.847432166630E-01 A.U. after 11 cycles Convg = 0.8077D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=3.76D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.46D-03 Max=3.75D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.67D-04 Max=7.82D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.44D-04 Max=1.70D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.76D-05 Max=2.99D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.95D-06 Max=5.88D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.62D-07 Max=9.94D-06 LinEq1: Iter= 8 NonCon= 16 RMS=1.19D-07 Max=8.55D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.39D-08 Max=1.47D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.52D-09 Max=1.22D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001163755 0.000007013 0.000579685 2 6 -0.001163706 -0.000006943 0.000579668 3 6 -0.001924130 -0.000030056 0.001219849 4 6 -0.001408784 -0.000001309 0.000764058 5 6 -0.001408808 0.000001385 0.000764072 6 6 -0.001924176 0.000030162 0.001219893 7 1 -0.000008402 -0.000009319 0.000083792 8 1 -0.000008395 0.000009320 0.000083796 9 1 -0.000218186 0.000005383 0.000149873 10 1 -0.000118875 0.000001581 0.000065840 11 1 -0.000118878 -0.000001574 0.000065842 12 1 -0.000218193 -0.000005371 0.000149880 13 1 -0.000098846 -0.000001908 -0.000044311 14 1 -0.000098856 0.000001914 -0.000044307 15 6 0.001175169 0.000002273 -0.000661251 16 6 0.002400115 0.000001467 -0.001868740 17 6 0.002400120 -0.000001587 -0.001868731 18 6 0.001175196 -0.000002338 -0.000661254 19 1 0.000256393 -0.000006381 -0.000206648 20 1 0.000256394 0.000006369 -0.000206647 21 8 0.000764754 0.000042176 -0.000077354 22 8 0.000764668 -0.000042232 -0.000077322 23 8 0.000689182 -0.000000025 -0.000009683 ------------------------------------------------------------------- Cartesian Forces: Max 0.002400120 RMS 0.000790657 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 6.46984 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.600819 0.761104 -0.466453 2 6 0 -2.600863 -0.760939 -0.466498 3 6 0 -1.721502 -1.408989 0.535818 4 6 0 -0.998094 -0.724308 1.436953 5 6 0 -0.998030 0.724271 1.436976 6 6 0 -1.721385 1.409045 0.535869 7 1 0 -2.308627 1.130372 -1.488585 8 1 0 -2.308652 -1.130165 -1.488640 9 1 0 -1.712801 -2.510401 0.512724 10 1 0 -0.373293 -1.232235 2.188061 11 1 0 -0.373176 1.232119 2.188093 12 1 0 -1.712587 2.510457 0.512809 13 1 0 -3.650933 -1.125757 -0.288203 14 1 0 -3.650862 1.125973 -0.288096 15 6 0 1.525535 1.136570 -0.331450 16 6 0 0.529732 0.674933 -1.348836 17 6 0 0.529703 -0.674929 -1.348848 18 6 0 1.525484 -1.136626 -0.331468 19 1 0 -0.059532 1.381264 -1.933934 20 1 0 -0.059591 -1.381224 -1.933960 21 8 0 1.900386 -2.223870 0.067378 22 8 0 1.900489 2.223792 0.067411 23 8 0 2.119740 -0.000046 0.253508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522044 0.000000 3 C 2.546969 1.482526 0.000000 4 C 2.897953 2.488641 1.343187 0.000000 5 C 2.488641 2.897954 2.426169 1.448579 0.000000 6 C 1.482526 2.546970 2.818035 2.426169 1.343187 7 H 1.125383 2.169590 3.300194 3.703527 3.231330 8 H 2.169591 1.125384 2.126245 3.231312 3.703498 9 H 3.528471 2.192748 1.101688 2.134276 3.439221 10 H 3.997714 3.497266 2.139816 1.101149 2.186856 11 H 3.497266 3.997715 3.394621 2.186856 1.101149 12 H 2.192748 3.528471 3.919524 3.439222 2.134277 13 H 2.166740 1.125846 2.117059 3.189809 3.665617 14 H 1.125847 2.166740 3.290486 3.665585 3.189789 15 C 4.145600 4.543780 4.216074 3.599836 3.108971 16 C 3.253671 3.555401 3.600377 3.471707 3.177616 17 C 3.555415 3.253672 3.026341 3.177624 3.471678 18 C 4.543784 4.145613 3.371837 3.108981 3.599785 19 H 2.999373 3.633286 4.080115 4.083775 3.560261 20 H 3.633316 2.999376 2.976999 3.560250 4.083746 21 O 5.427329 4.763028 3.741863 3.539154 4.355244 22 O 4.763007 5.427323 5.151244 4.355309 3.539164 23 O 4.835428 4.835437 4.101214 3.412621 3.412582 6 7 8 9 10 6 C 0.000000 7 H 2.126247 0.000000 8 H 3.300168 2.260537 0.000000 9 H 3.919524 4.197079 2.503107 0.000000 10 H 3.394621 4.779660 4.156220 2.496947 0.000000 11 H 2.139817 4.156235 4.779626 4.313689 2.464354 12 H 1.101688 2.503094 4.197049 5.020858 4.313689 13 H 3.290513 2.886663 1.800774 2.512982 4.109276 14 H 2.117057 1.800774 2.886692 4.197691 4.736555 15 C 3.371791 4.004972 4.601975 4.949732 3.945214 16 C 3.026312 2.878061 3.366653 4.317490 4.118542 17 C 3.600348 3.366713 2.878028 3.444305 3.692657 18 C 4.216026 4.602022 4.004959 3.617514 3.156346 19 H 2.976988 2.306450 3.400604 4.885129 4.890773 20 H 4.080100 3.400682 2.306430 3.161393 4.136624 21 O 5.151193 5.602478 4.618808 3.651788 3.263473 22 O 3.741822 4.618803 5.602427 5.972164 4.648802 23 O 4.101159 4.891131 4.891105 4.588839 3.387624 11 12 13 14 15 11 H 0.000000 12 H 2.496947 0.000000 13 H 4.736594 4.197721 0.000000 14 H 4.109258 2.512997 2.251731 0.000000 15 C 3.156316 3.617426 5.649409 5.176589 0.000000 16 C 3.692637 3.444251 4.673906 4.336585 1.496599 17 C 4.118492 4.317443 4.336582 4.673924 2.303977 18 C 3.945130 4.949659 5.176610 5.649406 2.273196 19 H 4.136633 3.161364 4.678862 3.958738 2.267217 20 H 4.890727 4.885105 3.958727 4.678903 3.379341 21 O 4.648697 5.972088 5.670048 6.493394 3.404723 22 O 3.263474 3.651695 6.493399 5.670016 1.217263 23 O 3.387547 4.588746 5.904350 5.904329 1.409663 16 17 18 19 20 16 C 0.000000 17 C 1.349862 0.000000 18 C 2.303977 1.496599 0.000000 19 H 1.090172 2.217533 3.379341 0.000000 20 H 2.217533 1.090172 2.267217 2.762488 0.000000 21 O 3.505342 2.506729 1.217263 4.565471 2.925220 22 O 2.506729 3.505342 3.404723 2.925221 4.565471 23 O 2.356105 2.356105 1.409664 3.382625 3.382625 21 22 23 21 O 0.000000 22 O 4.447662 0.000000 23 O 2.242355 2.242355 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): 1.1833560 0.7402928 0.5920306 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.1605894193 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.852459167356E-01 A.U. after 11 cycles Convg = 0.7845D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=3.80D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.41D-03 Max=3.65D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.59D-04 Max=7.71D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.43D-04 Max=1.68D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.73D-05 Max=2.95D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.89D-06 Max=5.79D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.56D-07 Max=1.03D-05 LinEq1: Iter= 8 NonCon= 16 RMS=1.18D-07 Max=8.45D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.36D-08 Max=1.42D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.48D-09 Max=1.12D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001091269 0.000006360 0.000546222 2 6 -0.001091219 -0.000006296 0.000546202 3 6 -0.001798298 -0.000022785 0.001137543 4 6 -0.001418085 0.000000357 0.000801436 5 6 -0.001418104 -0.000000283 0.000801447 6 6 -0.001798342 0.000022883 0.001137584 7 1 -0.000011345 -0.000008098 0.000078284 8 1 -0.000011337 0.000008101 0.000078287 9 1 -0.000198558 0.000004533 0.000135445 10 1 -0.000123733 0.000001385 0.000072084 11 1 -0.000123735 -0.000001378 0.000072085 12 1 -0.000198564 -0.000004522 0.000135452 13 1 -0.000092375 -0.000001547 -0.000038376 14 1 -0.000092385 0.000001551 -0.000038371 15 6 0.001121762 0.000001666 -0.000637700 16 6 0.002288652 0.000002469 -0.001769519 17 6 0.002288655 -0.000002581 -0.001769509 18 6 0.001121784 -0.000001729 -0.000637703 19 1 0.000247173 -0.000006260 -0.000196449 20 1 0.000247173 0.000006248 -0.000196447 21 8 0.000748551 0.000038311 -0.000115932 22 8 0.000748470 -0.000038365 -0.000115903 23 8 0.000655129 -0.000000022 -0.000026160 ------------------------------------------------------------------- Cartesian Forces: Max 0.002288655 RMS 0.000755457 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 6.72867 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.607309 0.761097 -0.463171 2 6 0 -2.607353 -0.760933 -0.463215 3 6 0 -1.732182 -1.409091 0.542624 4 6 0 -1.006835 -0.724319 1.441967 5 6 0 -1.006771 0.724283 1.441990 6 6 0 -1.732065 1.409147 0.542675 7 1 0 -2.309161 1.130034 -1.483792 8 1 0 -2.309186 -1.129827 -1.483847 9 1 0 -1.726663 -2.510559 0.522163 10 1 0 -0.382529 -1.232143 2.193530 11 1 0 -0.382412 1.232028 2.193562 12 1 0 -1.726450 2.510615 0.522249 13 1 0 -3.658200 -1.126036 -0.290648 14 1 0 -3.658129 1.126252 -0.290540 15 6 0 1.532293 1.136556 -0.335279 16 6 0 0.543434 0.674875 -1.359516 17 6 0 0.543405 -0.674871 -1.359528 18 6 0 1.532242 -1.136613 -0.335297 19 1 0 -0.042365 1.381060 -1.948288 20 1 0 -0.042423 -1.381020 -1.948313 21 8 0 1.903833 -2.223769 0.066791 22 8 0 1.903935 2.223690 0.066824 23 8 0 2.122758 -0.000046 0.253425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522030 0.000000 3 C 2.546996 1.482480 0.000000 4 C 2.897849 2.488517 1.343077 0.000000 5 C 2.488516 2.897850 2.426183 1.448602 0.000000 6 C 1.482480 2.546996 2.818238 2.426183 1.343077 7 H 1.125466 2.169389 3.299458 3.700641 3.228166 8 H 2.169390 1.125467 2.125443 3.228148 3.700612 9 H 3.528477 2.192664 1.101672 2.134208 3.439263 10 H 3.997589 3.497167 2.139711 1.101132 2.186800 11 H 3.497167 3.997589 3.394552 2.186800 1.101132 12 H 2.192664 3.528477 3.919763 3.439263 2.134208 13 H 2.166889 1.125771 2.117548 3.192658 3.668213 14 H 1.125771 2.166890 3.291109 3.668181 3.192638 15 C 4.158561 4.555600 4.231764 3.615056 3.126579 16 C 3.276897 3.576640 3.624842 3.494193 3.202189 17 C 3.576655 3.276898 3.055415 3.202197 3.494164 18 C 4.555605 4.158574 3.391379 3.126590 3.615006 19 H 3.028014 3.656875 4.104274 4.105686 3.585446 20 H 3.656905 3.028017 3.010123 3.585435 4.105658 21 O 5.435135 4.771959 3.756425 3.551261 4.365066 22 O 4.771939 5.435130 5.161863 4.365131 3.551270 23 O 4.844211 4.844220 4.114560 3.425136 3.425097 6 7 8 9 10 6 C 0.000000 7 H 2.125445 0.000000 8 H 3.299432 2.259861 0.000000 9 H 3.919763 4.197270 2.503962 0.000000 10 H 3.394552 4.776452 4.152779 2.496900 0.000000 11 H 2.139711 4.152795 4.776417 4.313646 2.464172 12 H 1.101672 2.503948 4.197240 5.021174 4.313647 13 H 3.291136 2.886754 1.800994 2.511653 4.112471 14 H 2.117546 1.800994 2.886784 4.197313 4.739429 15 C 3.391333 4.009476 4.605721 4.965627 3.958807 16 C 3.055386 2.891352 3.377847 4.340627 4.137422 17 C 3.624813 3.377907 2.891318 3.473287 3.713775 18 C 4.231717 4.605769 4.009461 3.639152 3.173395 19 H 3.010112 2.327474 3.414489 4.907615 4.909093 20 H 4.104260 3.414568 2.327454 3.196212 4.158449 21 O 5.161812 5.603716 4.620684 3.670166 3.276246 22 O 3.756383 4.620679 5.603664 5.983451 4.657637 23 O 4.114505 4.892536 4.892509 4.603578 3.399784 11 12 13 14 15 11 H 0.000000 12 H 2.496901 0.000000 13 H 4.739468 4.197343 0.000000 14 H 4.112454 2.511667 2.252287 0.000000 15 C 3.173365 3.639065 5.662379 5.190625 0.000000 16 C 3.713755 3.473234 4.694624 4.358851 1.496680 17 C 4.137372 4.340581 4.358847 4.694642 2.303964 18 C 3.958723 4.965554 5.190645 5.662376 2.273169 19 H 4.158457 3.196184 4.701868 3.985826 2.267405 20 H 4.909047 4.907591 3.985814 4.701909 3.379320 21 O 4.657533 5.983377 5.680581 6.502750 3.404628 22 O 3.276247 3.670073 6.502753 5.680549 1.217237 23 O 3.399708 4.603486 5.914672 5.914651 1.409640 16 17 18 19 20 16 C 0.000000 17 C 1.349745 0.000000 18 C 2.303964 1.496680 0.000000 19 H 1.090188 2.217344 3.379320 0.000000 20 H 2.217344 1.090188 2.267405 2.762080 0.000000 21 O 3.505307 2.506838 1.217237 4.565416 2.925540 22 O 2.506838 3.505307 3.404628 2.925540 4.565416 23 O 2.356132 2.356132 1.409640 3.382713 3.382713 21 22 23 21 O 0.000000 22 O 4.447460 0.000000 23 O 2.242255 2.242255 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): 1.1805531 0.7347340 0.5891798 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.5843036298 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.857260843805E-01 A.U. after 11 cycles Convg = 0.7114D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.84D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.38D-03 Max=3.56D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.51D-04 Max=7.61D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.42D-04 Max=1.66D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.71D-05 Max=2.90D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.84D-06 Max=5.70D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.50D-07 Max=1.05D-05 LinEq1: Iter= 8 NonCon= 16 RMS=1.17D-07 Max=8.46D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.34D-08 Max=1.36D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.45D-09 Max=1.05D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001022715 0.000005789 0.000514061 2 6 -0.001022661 -0.000005731 0.000514036 3 6 -0.001683622 -0.000017073 0.001063179 4 6 -0.001420575 0.000001494 0.000830670 5 6 -0.001420591 -0.000001420 0.000830679 6 6 -0.001683661 0.000017163 0.001063216 7 1 -0.000013477 -0.000007019 0.000073166 8 1 -0.000013466 0.000007023 0.000073169 9 1 -0.000181110 0.000003740 0.000122645 10 1 -0.000127504 0.000001240 0.000077156 11 1 -0.000127506 -0.000001233 0.000077157 12 1 -0.000181116 -0.000003730 0.000122651 13 1 -0.000086334 -0.000001202 -0.000033448 14 1 -0.000086344 0.000001205 -0.000033440 15 6 0.001071340 0.000001071 -0.000615148 16 6 0.002182556 0.000003200 -0.001675872 17 6 0.002182553 -0.000003305 -0.001675857 18 6 0.001071358 -0.000001127 -0.000615147 19 1 0.000237814 -0.000006116 -0.000186412 20 1 0.000237813 0.000006105 -0.000186408 21 8 0.000732602 0.000034545 -0.000150050 22 8 0.000732525 -0.000034596 -0.000150019 23 8 0.000622119 -0.000000022 -0.000039984 ------------------------------------------------------------------- Cartesian Forces: Max 0.002182556 RMS 0.000722558 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 6.98749 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.613673 0.761091 -0.459943 2 6 0 -2.613716 -0.760926 -0.459988 3 6 0 -1.742644 -1.409167 0.549290 4 6 0 -1.015978 -0.724326 1.447369 5 6 0 -1.015914 0.724291 1.447392 6 6 0 -1.742528 1.409224 0.549341 7 1 0 -2.309882 1.129736 -1.479085 8 1 0 -2.309906 -1.129529 -1.479140 9 1 0 -1.739902 -2.510669 0.531122 10 1 0 -0.392435 -1.232060 2.199600 11 1 0 -0.392318 1.231946 2.199633 12 1 0 -1.739689 2.510727 0.531208 13 1 0 -3.665288 -1.126281 -0.292882 14 1 0 -3.665217 1.126498 -0.292774 15 6 0 1.539047 1.136542 -0.339142 16 6 0 0.557099 0.674822 -1.370094 17 6 0 0.557070 -0.674819 -1.370106 18 6 0 1.538996 -1.136599 -0.339159 19 1 0 -0.025118 1.380882 -1.962584 20 1 0 -0.025176 -1.380844 -1.962608 21 8 0 1.907361 -2.223677 0.066022 22 8 0 1.907462 2.223598 0.066055 23 8 0 2.125757 -0.000046 0.253277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522017 0.000000 3 C 2.547010 1.482438 0.000000 4 C 2.897746 2.488396 1.342981 0.000000 5 C 2.488396 2.897747 2.426183 1.448617 0.000000 6 C 1.482438 2.547010 2.818391 2.426183 1.342981 7 H 1.125540 2.169211 3.298801 3.698090 3.225369 8 H 2.169212 1.125540 2.124737 3.225351 3.698060 9 H 3.528470 2.192590 1.101655 2.134150 3.439284 10 H 3.997464 3.497065 2.139616 1.101114 2.186745 11 H 3.497065 3.997465 3.394479 2.186745 1.101114 12 H 2.192590 3.528470 3.919936 3.439284 2.134150 13 H 2.167021 1.125705 2.117979 3.195135 3.670470 14 H 1.125705 2.167021 3.291649 3.670438 3.195115 15 C 4.171407 4.567322 4.247287 3.630786 3.144754 16 C 3.299941 3.597740 3.649091 3.517142 3.227235 17 C 3.597755 3.299941 3.084158 3.227243 3.517112 18 C 4.567327 4.171420 3.410689 3.144765 3.630736 19 H 3.056581 3.680486 4.128411 4.128133 3.611194 20 H 3.680516 3.056584 3.043046 3.611184 4.128105 21 O 5.442906 4.780843 3.770877 3.563998 4.375412 22 O 4.780822 5.442900 5.172405 4.375476 3.564007 23 O 4.852856 4.852864 4.127684 3.438159 3.438120 6 7 8 9 10 6 C 0.000000 7 H 2.124739 0.000000 8 H 3.298775 2.259265 0.000000 9 H 3.919936 4.197423 2.504717 0.000000 10 H 3.394479 4.773616 4.149739 2.496864 0.000000 11 H 2.139616 4.149755 4.773581 4.313592 2.464006 12 H 1.101656 2.504703 4.197393 5.021396 4.313592 13 H 3.291676 2.886835 1.801188 2.510502 4.115243 14 H 2.117977 1.801188 2.886864 4.196978 4.741923 15 C 3.410644 4.014196 4.609676 4.981066 3.973174 16 C 3.084130 2.904893 3.389290 4.363278 4.156986 17 C 3.649063 3.389352 2.904858 3.501585 3.735623 18 C 4.247240 4.609725 4.014181 3.660141 3.191370 19 H 3.043035 2.348827 3.428722 4.929830 4.928100 20 H 4.128397 3.428802 2.348806 3.230400 4.181028 21 O 5.172355 5.605164 4.622772 3.687982 3.290064 22 O 3.770835 4.622768 5.605112 5.994401 4.667239 23 O 4.127630 4.894116 4.894088 4.617765 3.412818 11 12 13 14 15 11 H 0.000000 12 H 2.496864 0.000000 13 H 4.741961 4.197009 0.000000 14 H 4.115225 2.510517 2.252779 0.000000 15 C 3.191340 3.660055 5.675175 5.204480 0.000000 16 C 3.735603 3.501533 4.715179 4.380934 1.496753 17 C 4.156937 4.363233 4.380928 4.715198 2.303952 18 C 3.973091 4.980994 5.204500 5.675174 2.273142 19 H 4.181036 3.230372 4.724892 4.012891 2.267571 20 H 4.928054 4.929807 4.012879 4.724934 3.379301 21 O 4.667135 5.994327 5.691002 6.511991 3.404540 22 O 3.290064 3.687889 6.511994 5.690970 1.217211 23 O 3.412743 4.617673 5.924770 5.924749 1.409617 16 17 18 19 20 16 C 0.000000 17 C 1.349641 0.000000 18 C 2.303952 1.496753 0.000000 19 H 1.090202 2.217178 3.379301 0.000000 20 H 2.217179 1.090202 2.267571 2.761726 0.000000 21 O 3.505273 2.506932 1.217211 4.565366 2.925818 22 O 2.506932 3.505273 3.404540 2.925818 4.565366 23 O 2.356155 2.356155 1.409618 3.382789 3.382789 21 22 23 21 O 0.000000 22 O 4.447275 0.000000 23 O 2.242164 2.242164 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): 1.1777343 0.7292084 0.5863322 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.0091439132 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.861851647093E-01 A.U. after 11 cycles Convg = 0.6108D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.88D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.34D-03 Max=3.48D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.43D-04 Max=7.55D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.42D-04 Max=1.64D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.68D-05 Max=2.86D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.78D-06 Max=5.62D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.45D-07 Max=1.07D-05 LinEq1: Iter= 8 NonCon= 14 RMS=1.16D-07 Max=8.46D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.31D-08 Max=1.28D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.42D-09 Max=1.04D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000958125 0.000005297 0.000483268 2 6 -0.000958067 -0.000005244 0.000483239 3 6 -0.001579006 -0.000012566 0.000995836 4 6 -0.001416815 0.000002182 0.000852051 5 6 -0.001416825 -0.000002110 0.000852058 6 6 -0.001579044 0.000012650 0.000995871 7 1 -0.000014924 -0.000006069 0.000068440 8 1 -0.000014914 0.000006074 0.000068442 9 1 -0.000165624 0.000003036 0.000111320 10 1 -0.000130262 0.000001138 0.000081109 11 1 -0.000130263 -0.000001131 0.000081110 12 1 -0.000165629 -0.000003028 0.000111325 13 1 -0.000080691 -0.000000874 -0.000029389 14 1 -0.000080701 0.000000876 -0.000029381 15 6 0.001023609 0.000000485 -0.000593294 16 6 0.002081163 0.000003729 -0.001587007 17 6 0.002081163 -0.000003828 -0.001586997 18 6 0.001023625 -0.000000538 -0.000593296 19 1 0.000228396 -0.000005953 -0.000176596 20 1 0.000228396 0.000005942 -0.000176594 21 8 0.000717011 0.000030940 -0.000179885 22 8 0.000716942 -0.000030990 -0.000179858 23 8 0.000590586 -0.000000020 -0.000051773 ------------------------------------------------------------------- Cartesian Forces: Max 0.002081163 RMS 0.000691604 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 7.24632 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.619906 0.761085 -0.456774 2 6 0 -2.619949 -0.760919 -0.456819 3 6 0 -1.752906 -1.409223 0.555826 4 6 0 -1.025491 -0.724330 1.453131 5 6 0 -1.025427 0.724294 1.453154 6 6 0 -1.752790 1.409281 0.555877 7 1 0 -2.310752 1.129475 -1.474465 8 1 0 -2.310775 -1.129268 -1.474520 9 1 0 -1.752572 -2.510744 0.539641 10 1 0 -0.402965 -1.231985 2.206230 11 1 0 -0.402849 1.231871 2.206263 12 1 0 -1.752359 2.510802 0.539728 13 1 0 -3.672200 -1.126496 -0.294943 14 1 0 -3.672130 1.126712 -0.294834 15 6 0 1.545796 1.136529 -0.343034 16 6 0 0.570715 0.674776 -1.380563 17 6 0 0.570686 -0.674773 -1.380574 18 6 0 1.545745 -1.136586 -0.343052 19 1 0 -0.007832 1.380730 -1.976784 20 1 0 -0.007890 -1.380692 -1.976809 21 8 0 1.910968 -2.223595 0.065076 22 8 0 1.911069 2.223515 0.065109 23 8 0 2.128737 -0.000046 0.253067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522004 0.000000 3 C 2.547015 1.482401 0.000000 4 C 2.897646 2.488281 1.342895 0.000000 5 C 2.488281 2.897647 2.426174 1.448624 0.000000 6 C 1.482401 2.547015 2.818504 2.426174 1.342896 7 H 1.125603 2.169054 3.298221 3.695850 3.222916 8 H 2.169055 1.125604 2.124122 3.222898 3.695820 9 H 3.528453 2.192524 1.101639 2.134101 3.439290 10 H 3.997343 3.496963 2.139530 1.101095 2.186690 11 H 3.496963 3.997343 3.394404 2.186690 1.101095 12 H 2.192524 3.528453 3.920058 3.439290 2.134101 13 H 2.167135 1.125648 2.118356 3.197275 3.672421 14 H 1.125648 2.167136 3.292114 3.672388 3.197255 15 C 4.184133 4.578940 4.262656 3.646988 3.163451 16 C 3.322785 3.618682 3.673127 3.540507 3.252702 17 C 3.618698 3.322784 3.112578 3.252710 3.540478 18 C 4.578945 4.184146 3.429783 3.163461 3.646939 19 H 3.085016 3.704067 4.152497 4.151051 3.637428 20 H 3.704098 3.085018 3.075732 3.637418 4.151023 21 O 5.450639 4.789677 3.785235 3.577330 4.386255 22 O 4.789656 5.450632 5.182886 4.386318 3.577338 23 O 4.861359 4.861367 4.140603 3.451651 3.451613 6 7 8 9 10 6 C 0.000000 7 H 2.124124 0.000000 8 H 3.298195 2.258743 0.000000 9 H 3.920058 4.197545 2.505377 0.000000 10 H 3.394404 4.771128 4.147073 2.496834 0.000000 11 H 2.139530 4.147089 4.771092 4.313530 2.463856 12 H 1.101639 2.505362 4.197514 5.021546 4.313531 13 H 3.292141 2.886905 1.801357 2.509511 4.117632 14 H 2.118354 1.801357 2.886934 4.196682 4.744072 15 C 3.429738 4.019098 4.613809 4.996093 3.988267 16 C 3.112550 2.918633 3.400939 4.385473 4.177185 17 C 3.673100 3.401001 2.918597 3.529241 3.758144 18 C 4.262610 4.613860 4.019083 3.680537 3.210205 19 H 3.075722 2.370421 3.443241 4.951775 4.947729 20 H 4.152483 3.443321 2.370398 3.263962 4.204285 21 O 5.182836 5.606798 4.625043 3.705292 3.304863 22 O 3.785194 4.625040 5.606744 6.005052 4.677567 23 O 4.140549 4.895840 4.895811 4.631445 3.426666 11 12 13 14 15 11 H 0.000000 12 H 2.496835 0.000000 13 H 4.744110 4.196713 0.000000 14 H 4.117615 2.509526 2.253208 0.000000 15 C 3.210175 3.680451 5.687801 5.218158 0.000000 16 C 3.758125 3.529190 4.735554 4.402816 1.496818 17 C 4.177136 4.385429 4.402809 4.735575 2.303941 18 C 3.988184 4.996021 5.218177 5.687800 2.273115 19 H 4.204293 3.263935 4.747880 4.039872 2.267715 20 H 4.947683 4.951752 4.039858 4.747922 3.379284 21 O 4.677464 6.004979 5.701316 6.521126 3.404458 22 O 3.304862 3.705200 6.521128 5.701285 1.217187 23 O 3.426590 4.631354 5.934650 5.934631 1.409595 16 17 18 19 20 16 C 0.000000 17 C 1.349548 0.000000 18 C 2.303941 1.496818 0.000000 19 H 1.090214 2.217034 3.379284 0.000000 20 H 2.217034 1.090214 2.267715 2.761421 0.000000 21 O 3.505239 2.507012 1.217187 4.565319 2.926055 22 O 2.507013 3.505239 3.404458 2.926055 4.565319 23 O 2.356176 2.356176 1.409596 3.382854 3.382854 21 22 23 21 O 0.000000 22 O 4.447110 0.000000 23 O 2.242082 2.242082 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): 1.1749061 0.7237202 0.5834884 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.4356711978 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.866243766494E-01 A.U. after 11 cycles Convg = 0.5743D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.91D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.31D-03 Max=3.40D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.36D-04 Max=7.57D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.41D-04 Max=1.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.65D-05 Max=2.81D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.73D-06 Max=5.55D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.40D-07 Max=1.07D-05 LinEq1: Iter= 8 NonCon= 13 RMS=1.15D-07 Max=8.47D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.29D-08 Max=1.19D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.39D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.25 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000897485 0.000004879 0.000453902 2 6 -0.000897426 -0.000004831 0.000453871 3 6 -0.001483433 -0.000008993 0.000934666 4 6 -0.001407330 0.000002511 0.000865988 5 6 -0.001407340 -0.000002440 0.000865996 6 6 -0.001483469 0.000009070 0.000934699 7 1 -0.000015805 -0.000005245 0.000064091 8 1 -0.000015794 0.000005250 0.000064094 9 1 -0.000151887 0.000002438 0.000101315 10 1 -0.000132083 0.000001072 0.000084009 11 1 -0.000132083 -0.000001065 0.000084010 12 1 -0.000151892 -0.000002430 0.000101320 13 1 -0.000075416 -0.000000572 -0.000026079 14 1 -0.000075427 0.000000574 -0.000026070 15 6 0.000978291 -0.000000040 -0.000571924 16 6 0.001983960 0.000004092 -0.001502334 17 6 0.001983956 -0.000004184 -0.001502321 18 6 0.000978304 -0.000000008 -0.000571923 19 1 0.000218985 -0.000005775 -0.000167043 20 1 0.000218984 0.000005765 -0.000167040 21 8 0.000701819 0.000027570 -0.000205641 22 8 0.000701754 -0.000027617 -0.000205614 23 8 0.000560818 -0.000000020 -0.000061971 ------------------------------------------------------------------- Cartesian Forces: Max 0.001983960 RMS 0.000662293 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 7.50514 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.626009 0.761079 -0.453668 2 6 0 -2.626052 -0.760913 -0.453713 3 6 0 -1.762984 -1.409264 0.562243 4 6 0 -1.035347 -0.724330 1.459224 5 6 0 -1.035283 0.724295 1.459247 6 6 0 -1.762869 1.409322 0.562295 7 1 0 -2.311740 1.129249 -1.469932 8 1 0 -2.311762 -1.129041 -1.469986 9 1 0 -1.764726 -2.510791 0.547760 10 1 0 -0.414071 -1.231916 2.213374 11 1 0 -0.413955 1.231803 2.213407 12 1 0 -1.764514 2.510850 0.547847 13 1 0 -3.678945 -1.126680 -0.296863 14 1 0 -3.678876 1.126897 -0.296754 15 6 0 1.552538 1.136516 -0.346953 16 6 0 0.584272 0.674734 -1.390915 17 6 0 0.584243 -0.674731 -1.390926 18 6 0 1.552488 -1.136573 -0.346971 19 1 0 0.009461 1.380600 -1.990860 20 1 0 0.009403 -1.380563 -1.990884 21 8 0 1.914656 -2.223521 0.063961 22 8 0 1.914757 2.223442 0.063995 23 8 0 2.131698 -0.000046 0.252798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521992 0.000000 3 C 2.547013 1.482367 0.000000 4 C 2.897551 2.488174 1.342820 0.000000 5 C 2.488173 2.897552 2.426158 1.448626 0.000000 6 C 1.482367 2.547013 2.818586 2.426158 1.342820 7 H 1.125658 2.168918 3.297713 3.693898 3.220779 8 H 2.168918 1.125658 2.123590 3.220760 3.693868 9 H 3.528427 2.192465 1.101624 2.134058 3.439285 10 H 3.997226 3.496864 2.139452 1.101077 2.186636 11 H 3.496864 3.997226 3.394327 2.186636 1.101077 12 H 2.192465 3.528427 3.920140 3.439285 2.134058 13 H 2.167232 1.125598 2.118684 3.199115 3.674096 14 H 1.125598 2.167233 3.292511 3.674063 3.199095 15 C 4.196737 4.590452 4.277888 3.663628 3.182625 16 C 3.345414 3.639452 3.696956 3.564244 3.278542 17 C 3.639468 3.345413 3.140682 3.278549 3.564215 18 C 4.590458 4.196750 3.448679 3.182636 3.663579 19 H 3.113274 3.727577 4.176510 4.174378 3.664077 20 H 3.727608 3.113275 3.108157 3.664067 4.174350 21 O 5.458335 4.798462 3.799519 3.591218 4.397566 22 O 4.798442 5.458328 5.193321 4.397629 3.591226 23 O 4.869721 4.869728 4.153336 3.465577 3.465538 6 7 8 9 10 6 C 0.000000 7 H 2.123592 0.000000 8 H 3.297686 2.258290 0.000000 9 H 3.920140 4.197641 2.505949 0.000000 10 H 3.394327 4.768961 4.144750 2.496810 0.000000 11 H 2.139452 4.144767 4.768924 4.313464 2.463719 12 H 1.101624 2.505934 4.197610 5.021641 4.313464 13 H 3.292538 2.886963 1.801502 2.508662 4.119680 14 H 2.118681 1.801502 2.886993 4.196420 4.745913 15 C 3.448634 4.024150 4.618091 5.010748 4.004035 16 C 3.140655 2.932527 3.412751 4.407246 4.197964 17 C 3.696929 3.412815 2.932489 3.556300 3.781279 18 C 4.277842 4.618143 4.024133 3.700395 3.229831 19 H 3.108147 2.392179 3.457989 4.973455 4.967918 20 H 4.176497 3.458070 2.392155 3.296917 4.228146 21 O 5.193272 5.608593 4.627472 3.722155 3.320577 22 O 3.799477 4.627469 5.608538 6.015445 4.688579 23 O 4.153282 4.897677 4.897647 4.644670 3.441265 11 12 13 14 15 11 H 0.000000 12 H 2.496810 0.000000 13 H 4.745952 4.196452 0.000000 14 H 4.119663 2.508676 2.253577 0.000000 15 C 3.229801 3.700310 5.700261 5.231664 0.000000 16 C 3.781259 3.556250 4.755740 4.424485 1.496876 17 C 4.197915 4.407202 4.424478 4.755760 2.303930 18 C 4.003952 5.010678 5.231682 5.700261 2.273089 19 H 4.228154 3.296890 4.770788 4.066717 2.267839 20 H 4.967872 4.973432 4.066703 4.770831 3.379269 21 O 4.688476 6.015372 5.711534 6.530162 3.404384 22 O 3.320575 3.722063 6.530164 5.711504 1.217164 23 O 3.441190 4.644579 5.944325 5.944305 1.409574 16 17 18 19 20 16 C 0.000000 17 C 1.349465 0.000000 18 C 2.303930 1.496876 0.000000 19 H 1.090224 2.216908 3.379269 0.000000 20 H 2.216908 1.090224 2.267839 2.761162 0.000000 21 O 3.505206 2.507079 1.217164 4.565276 2.926254 22 O 2.507080 3.505206 3.404384 2.926254 4.565276 23 O 2.356193 2.356193 1.409574 3.382908 3.382908 21 22 23 21 O 0.000000 22 O 4.446963 0.000000 23 O 2.242010 2.242010 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): 1.1720758 0.7182723 0.5806485 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.8643541169 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.870447456389E-01 A.U. after 11 cycles Convg = 0.6002D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.28D-03 Max=3.32D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.29D-04 Max=7.59D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.40D-04 Max=1.60D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.62D-05 Max=2.75D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.69D-06 Max=5.49D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.35D-07 Max=1.07D-05 LinEq1: Iter= 8 NonCon= 11 RMS=1.14D-07 Max=8.47D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.26D-08 Max=1.08D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.37D-09 Max=1.01D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000840727 0.000004532 0.000426001 2 6 -0.000840664 -0.000004489 0.000425966 3 6 -0.001395953 -0.000006133 0.000878887 4 6 -0.001392616 0.000002551 0.000872965 5 6 -0.001392623 -0.000002481 0.000872970 6 6 -0.001395985 0.000006204 0.000878918 7 1 -0.000016232 -0.000004533 0.000060101 8 1 -0.000016220 0.000004538 0.000060103 9 1 -0.000139697 0.000001946 0.000092482 10 1 -0.000133038 0.000001035 0.000085935 11 1 -0.000133038 -0.000001028 0.000085935 12 1 -0.000139701 -0.000001938 0.000092486 13 1 -0.000070487 -0.000000298 -0.000023396 14 1 -0.000070497 0.000000299 -0.000023387 15 6 0.000935136 -0.000000556 -0.000550925 16 6 0.001890523 0.000004330 -0.001421366 17 6 0.001890513 -0.000004416 -0.001421351 18 6 0.000935148 0.000000508 -0.000550924 19 1 0.000209625 -0.000005588 -0.000157775 20 1 0.000209625 0.000005578 -0.000157773 21 8 0.000686998 0.000024427 -0.000227497 22 8 0.000686941 -0.000024471 -0.000227472 23 8 0.000532970 -0.000000017 -0.000070885 ------------------------------------------------------------------- Cartesian Forces: Max 0.001890523 RMS 0.000634367 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 7.76397 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.631985 0.761073 -0.450625 2 6 0 -2.632027 -0.760907 -0.450670 3 6 0 -1.772900 -1.409292 0.568553 4 6 0 -1.045517 -0.724328 1.465617 5 6 0 -1.045453 0.724294 1.465640 6 6 0 -1.772784 1.409351 0.568604 7 1 0 -2.312817 1.129054 -1.465481 8 1 0 -2.312838 -1.128846 -1.465535 9 1 0 -1.776420 -2.510818 0.555518 10 1 0 -0.425707 -1.231854 2.220986 11 1 0 -0.425591 1.231741 2.221019 12 1 0 -1.776208 2.510877 0.555605 13 1 0 -3.685530 -1.126838 -0.298674 14 1 0 -3.685461 1.127054 -0.298564 15 6 0 1.559273 1.136503 -0.350894 16 6 0 0.597763 0.674696 -1.401143 17 6 0 0.597734 -0.674694 -1.401154 18 6 0 1.559223 -1.136560 -0.350912 19 1 0 0.026733 1.380490 -2.004787 20 1 0 0.026674 -1.380454 -2.004811 21 8 0 1.918427 -2.223457 0.062685 22 8 0 1.918527 2.223377 0.062719 23 8 0 2.134641 -0.000046 0.252470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521980 0.000000 3 C 2.547006 1.482336 0.000000 4 C 2.897461 2.488073 1.342753 0.000000 5 C 2.488073 2.897462 2.426136 1.448622 0.000000 6 C 1.482336 2.547006 2.818643 2.426136 1.342753 7 H 1.125705 2.168798 3.297272 3.692209 3.218930 8 H 2.168799 1.125705 2.123134 3.218911 3.692178 9 H 3.528397 2.192411 1.101608 2.134021 3.439271 10 H 3.997114 3.496768 2.139380 1.101058 2.186583 11 H 3.496767 3.997115 3.394251 2.186583 1.101058 12 H 2.192411 3.528397 3.920192 3.439271 2.134021 13 H 2.167315 1.125556 2.118966 3.200688 3.675527 14 H 1.125556 2.167316 3.292846 3.675494 3.200668 15 C 4.209221 4.601860 4.292998 3.680670 3.202235 16 C 3.367821 3.660040 3.720584 3.588307 3.304703 17 C 3.660057 3.367819 3.168483 3.304711 3.588278 18 C 4.601867 4.209233 3.467396 3.202246 3.680621 19 H 3.141318 3.750982 4.200433 4.198057 3.691075 20 H 3.751014 3.141319 3.140302 3.691065 4.198029 21 O 5.466000 4.807205 3.813746 3.605629 4.409319 22 O 4.807184 5.465991 5.203728 4.409382 3.605636 23 O 4.877948 4.877955 4.165904 3.479901 3.479863 6 7 8 9 10 6 C 0.000000 7 H 2.123136 0.000000 8 H 3.297245 2.257899 0.000000 9 H 3.920192 4.197716 2.506441 0.000000 10 H 3.394251 4.767085 4.142742 2.496790 0.000000 11 H 2.139380 4.142758 4.767048 4.313395 2.463594 12 H 1.101608 2.506426 4.197685 5.021694 4.313395 13 H 3.292874 2.887010 1.801625 2.507936 4.121426 14 H 2.118964 1.801625 2.887040 4.196189 4.747480 15 C 3.467352 4.029323 4.622497 5.025075 4.020426 16 C 3.168456 2.946533 3.424690 4.428630 4.219270 17 C 3.720558 3.424756 2.946494 3.582809 3.804965 18 C 4.292953 4.622550 4.029305 3.719773 3.250182 19 H 3.140293 2.414035 3.472917 4.994877 4.988607 20 H 4.200420 3.473000 2.414010 3.329287 4.252539 21 O 5.203680 5.610530 4.630036 3.738630 3.337140 22 O 3.813704 4.630034 5.610473 6.025619 4.700231 23 O 4.165851 4.899603 4.899572 4.657490 3.456557 11 12 13 14 15 11 H 0.000000 12 H 2.496790 0.000000 13 H 4.747520 4.196221 0.000000 14 H 4.121409 2.507951 2.253892 0.000000 15 C 3.250152 3.719689 5.712565 5.245004 0.000000 16 C 3.804945 3.582759 4.775726 4.445933 1.496927 17 C 4.219221 4.428586 4.445924 4.775748 2.303919 18 C 4.020343 5.025005 5.245022 5.712565 2.273063 19 H 4.252547 3.329261 4.793580 4.093387 2.267945 20 H 4.988561 4.994855 4.093371 4.793624 3.379256 21 O 4.700129 6.025547 5.721668 6.539112 3.404316 22 O 3.337138 3.738538 6.539113 5.721638 1.217142 23 O 3.456482 4.657400 5.953806 5.953788 1.409553 16 17 18 19 20 16 C 0.000000 17 C 1.349390 0.000000 18 C 2.303919 1.496927 0.000000 19 H 1.090232 2.216799 3.379256 0.000000 20 H 2.216799 1.090232 2.267944 2.760944 0.000000 21 O 3.505173 2.507134 1.217142 4.565236 2.926418 22 O 2.507134 3.505173 3.404316 2.926418 4.565236 23 O 2.356207 2.356207 1.409553 3.382953 3.382953 21 22 23 21 O 0.000000 22 O 4.446834 0.000000 23 O 2.241946 2.241946 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): 1.1692505 0.7128668 0.5778119 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.2955729254 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.874471322515E-01 A.U. after 11 cycles Convg = 0.6010D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.97D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.26D-03 Max=3.25D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.22D-04 Max=7.61D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.40D-04 Max=1.58D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.58D-05 Max=2.70D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.64D-06 Max=5.44D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.31D-07 Max=1.06D-05 LinEq1: Iter= 8 NonCon= 11 RMS=1.13D-07 Max=8.73D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.24D-08 Max=9.75D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.35D-09 Max=9.92D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000787758 0.000004251 0.000399588 2 6 -0.000787695 -0.000004210 0.000399551 3 6 -0.001315633 -0.000003823 0.000827744 4 6 -0.001373164 0.000002370 0.000873544 5 6 -0.001373170 -0.000002302 0.000873550 6 6 -0.001315663 0.000003890 0.000827771 7 1 -0.000016306 -0.000003921 0.000056445 8 1 -0.000016293 0.000003927 0.000056447 9 1 -0.000128869 0.000001554 0.000084678 10 1 -0.000133194 0.000001018 0.000086965 11 1 -0.000133194 -0.000001011 0.000086965 12 1 -0.000128873 -0.000001547 0.000084682 13 1 -0.000065878 -0.000000051 -0.000021231 14 1 -0.000065889 0.000000050 -0.000021219 15 6 0.000893952 -0.000001040 -0.000530164 16 6 0.001800485 0.000004481 -0.001343729 17 6 0.001800480 -0.000004562 -0.001343719 18 6 0.000893960 0.000000996 -0.000530163 19 1 0.000200356 -0.000005394 -0.000148808 20 1 0.000200354 0.000005385 -0.000148806 21 8 0.000672470 0.000021537 -0.000245686 22 8 0.000672418 -0.000021579 -0.000245664 23 8 0.000507104 -0.000000017 -0.000078742 ------------------------------------------------------------------- Cartesian Forces: Max 0.001800485 RMS 0.000607607 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 8.02280 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.637839 0.761067 -0.447645 2 6 0 -2.637880 -0.760901 -0.447691 3 6 0 -1.782670 -1.409311 0.574765 4 6 0 -1.055975 -0.724325 1.472280 5 6 0 -1.055911 0.724291 1.472303 6 6 0 -1.782555 1.409370 0.574817 7 1 0 -2.313959 1.128888 -1.461109 8 1 0 -2.313978 -1.128679 -1.461163 9 1 0 -1.787707 -2.510829 0.562953 10 1 0 -0.437828 -1.231797 2.229018 11 1 0 -0.437712 1.231684 2.229051 12 1 0 -1.787495 2.510889 0.563041 13 1 0 -3.691965 -1.126970 -0.300402 14 1 0 -3.691898 1.127186 -0.300290 15 6 0 1.566002 1.136490 -0.354853 16 6 0 0.611181 0.674662 -1.411242 17 6 0 0.611152 -0.674661 -1.411254 18 6 0 1.565952 -1.136548 -0.354871 19 1 0 0.043960 1.380400 -2.018545 20 1 0 0.043901 -1.380364 -2.018569 21 8 0 1.922281 -2.223401 0.061256 22 8 0 1.922381 2.223321 0.061289 23 8 0 2.137572 -0.000046 0.252086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521968 0.000000 3 C 2.546994 1.482307 0.000000 4 C 2.897377 2.487981 1.342693 0.000000 5 C 2.487981 2.897378 2.426110 1.448616 0.000000 6 C 1.482307 2.546994 2.818680 2.426110 1.342693 7 H 1.125743 2.168696 3.296893 3.690757 3.217341 8 H 2.168697 1.125743 2.122745 3.217322 3.690725 9 H 3.528362 2.192360 1.101593 2.133988 3.439250 10 H 3.997009 3.496676 2.139314 1.101039 2.186532 11 H 3.496676 3.997009 3.394176 2.186532 1.101039 12 H 2.192360 3.528362 3.920220 3.439250 2.133988 13 H 2.167383 1.125521 2.119207 3.202026 3.676742 14 H 1.125521 2.167384 3.293127 3.676709 3.202005 15 C 4.221591 4.613170 4.308004 3.698082 3.222241 16 C 3.390002 3.680444 3.744021 3.612654 3.331139 17 C 3.680461 3.389999 3.195992 3.331147 3.612625 18 C 4.613177 4.221602 3.485956 3.222252 3.698033 19 H 3.169123 3.774257 4.224254 4.222035 3.718361 20 H 3.774289 3.169123 3.172157 3.718351 4.222007 21 O 5.473639 4.815911 3.827937 3.620528 4.421489 22 O 4.815891 5.473630 5.214123 4.421551 3.620535 23 O 4.886048 4.886055 4.178331 3.494595 3.494557 6 7 8 9 10 6 C 0.000000 7 H 2.122747 0.000000 8 H 3.296865 2.257567 0.000000 9 H 3.920220 4.197774 2.506860 0.000000 10 H 3.394176 4.765473 4.141015 2.496771 0.000000 11 H 2.139314 4.141032 4.765435 4.313325 2.463481 12 H 1.101593 2.506845 4.197742 5.021718 4.313325 13 H 3.293156 2.887046 1.801726 2.507318 4.122907 14 H 2.119205 1.801726 2.887077 4.195985 4.748807 15 C 3.485912 4.034595 4.627004 5.039114 4.037389 16 C 3.195966 2.960616 3.436726 4.449659 4.241049 17 C 3.743994 3.436793 2.960576 3.608812 3.829143 18 C 4.307960 4.627058 4.034576 3.738726 3.271191 19 H 3.172148 2.435934 3.487983 5.016054 5.009739 20 H 4.224240 3.488067 2.435907 3.361100 4.277397 21 O 5.214075 5.612590 4.632717 3.754774 3.354488 22 O 3.827895 4.632716 5.612531 6.035611 4.712481 23 O 4.178278 4.901598 4.901565 4.669955 3.472486 11 12 13 14 15 11 H 0.000000 12 H 2.496772 0.000000 13 H 4.748847 4.196017 0.000000 14 H 4.122889 2.507333 2.254157 0.000000 15 C 3.271161 3.738642 5.724722 5.258191 0.000000 16 C 3.829123 3.608763 4.795509 4.467155 1.496973 17 C 4.241000 4.449615 4.467146 4.795532 2.303908 18 C 4.037307 5.039044 5.258208 5.724723 2.273039 19 H 4.277405 3.361074 4.816228 4.119848 2.268033 20 H 5.009693 5.016031 4.119831 4.816273 3.379245 21 O 4.712379 6.035539 5.731729 6.547989 3.404255 22 O 3.354485 3.754682 6.547989 5.731700 1.217120 23 O 3.472411 4.669865 5.963112 5.963094 1.409533 16 17 18 19 20 16 C 0.000000 17 C 1.349323 0.000000 18 C 2.303908 1.496973 0.000000 19 H 1.090239 2.216705 3.379245 0.000000 20 H 2.216706 1.090239 2.268033 2.760764 0.000000 21 O 3.505140 2.507178 1.217120 4.565199 2.926550 22 O 2.507178 3.505140 3.404255 2.926550 4.565199 23 O 2.356218 2.356218 1.409533 3.382988 3.382988 21 22 23 21 O 0.000000 22 O 4.446722 0.000000 23 O 2.241891 2.241891 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): 1.1664370 0.7075047 0.5749777 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.7296233308 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.878322585608E-01 A.U. after 11 cycles Convg = 0.5409D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.00D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.23D-03 Max=3.19D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.16D-04 Max=7.64D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.39D-04 Max=1.56D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.55D-05 Max=2.64D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.60D-06 Max=5.39D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.27D-07 Max=1.05D-05 LinEq1: Iter= 8 NonCon= 11 RMS=1.12D-07 Max=8.48D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.22D-08 Max=1.00D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.34D-09 Max=9.73D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000738444 0.000004019 0.000374661 2 6 -0.000738377 -0.000003983 0.000374622 3 6 -0.001241655 -0.000001937 0.000780601 4 6 -0.001349401 0.000002030 0.000868274 5 6 -0.001349405 -0.000001964 0.000868278 6 6 -0.001241682 0.000001999 0.000780627 7 1 -0.000016123 -0.000003399 0.000053091 8 1 -0.000016108 0.000003406 0.000053093 9 1 -0.000119226 0.000001248 0.000077764 10 1 -0.000132625 0.000001020 0.000087190 11 1 -0.000132625 -0.000001013 0.000087190 12 1 -0.000119230 -0.000001242 0.000077768 13 1 -0.000061575 0.000000168 -0.000019476 14 1 -0.000061587 -0.000000170 -0.000019463 15 6 0.000854542 -0.000001473 -0.000509592 16 6 0.001713560 0.000004549 -0.001269133 17 6 0.001713554 -0.000004625 -0.001269121 18 6 0.000854549 0.000001433 -0.000509590 19 1 0.000191204 -0.000005200 -0.000140139 20 1 0.000191202 0.000005192 -0.000140137 21 8 0.000658138 0.000018908 -0.000260426 22 8 0.000658091 -0.000018948 -0.000260405 23 8 0.000483221 -0.000000017 -0.000085680 ------------------------------------------------------------------- Cartesian Forces: Max 0.001713560 RMS 0.000581828 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 8.28164 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.643577 0.761062 -0.444728 2 6 0 -2.643618 -0.760895 -0.444774 3 6 0 -1.792316 -1.409322 0.580890 4 6 0 -1.066697 -0.724320 1.479183 5 6 0 -1.066633 0.724286 1.479206 6 6 0 -1.792200 1.409381 0.580942 7 1 0 -2.315147 1.128747 -1.456810 8 1 0 -2.315165 -1.128538 -1.456864 9 1 0 -1.798636 -2.510829 0.570102 10 1 0 -0.450391 -1.231745 2.237425 11 1 0 -0.450274 1.231633 2.237458 12 1 0 -1.798424 2.510889 0.570190 13 1 0 -3.698262 -1.127080 -0.302069 14 1 0 -3.698196 1.127296 -0.301956 15 6 0 1.572726 1.136478 -0.358829 16 6 0 0.624521 0.674632 -1.421208 17 6 0 0.624492 -0.674631 -1.421219 18 6 0 1.572676 -1.136536 -0.358846 19 1 0 0.061123 1.380325 -2.032118 20 1 0 0.061064 -1.380291 -2.032142 21 8 0 1.926222 -2.223354 0.059681 22 8 0 1.926322 2.223273 0.059715 23 8 0 2.140496 -0.000047 0.251644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521957 0.000000 3 C 2.546979 1.482281 0.000000 4 C 2.897299 2.487896 1.342640 0.000000 5 C 2.487896 2.897300 2.426081 1.448606 0.000000 6 C 1.482281 2.546979 2.818703 2.426081 1.342640 7 H 1.125775 2.168607 3.296569 3.689517 3.215986 8 H 2.168608 1.125775 2.122416 3.215966 3.689485 9 H 3.528325 2.192313 1.101578 2.133958 3.439225 10 H 3.996910 3.496589 2.139253 1.101019 2.186483 11 H 3.496589 3.996910 3.394103 2.186483 1.101019 12 H 2.192313 3.528325 3.920230 3.439225 2.133959 13 H 2.167439 1.125491 2.119413 3.203157 3.677767 14 H 1.125491 2.167440 3.293361 3.677734 3.203136 15 C 4.233855 4.624389 4.322924 3.715832 3.242605 16 C 3.411957 3.700661 3.767274 3.637245 3.357807 17 C 3.700679 3.411954 3.223223 3.357815 3.637216 18 C 4.624397 4.233866 3.504380 3.242616 3.715783 19 H 3.196670 3.797382 4.247961 4.246262 3.745880 20 H 3.797415 3.196669 3.203715 3.745870 4.246235 21 O 5.481262 4.824593 3.842112 3.635883 4.434051 22 O 4.824573 5.481252 5.224522 4.434113 3.635890 23 O 4.894035 4.894041 4.190641 3.509631 3.509593 6 7 8 9 10 6 C 0.000000 7 H 2.122419 0.000000 8 H 3.296540 2.257285 0.000000 9 H 3.920230 4.197817 2.507214 0.000000 10 H 3.394103 4.764096 4.139541 2.496755 0.000000 11 H 2.139253 4.139559 4.764057 4.313256 2.463379 12 H 1.101578 2.507199 4.197785 5.021718 4.313256 13 H 3.293389 2.887073 1.801808 2.506796 4.124154 14 H 2.119410 1.801808 2.887104 4.195803 4.749923 15 C 3.504337 4.039948 4.631596 5.052904 4.054876 16 C 3.223198 2.974750 3.448833 4.470365 4.263250 17 C 3.767248 3.448901 2.974708 3.634354 3.853755 18 C 4.322880 4.631652 4.039927 3.757308 3.292793 19 H 3.203707 2.457831 3.503150 5.036996 5.031258 20 H 4.247948 3.503235 2.457802 3.392384 4.302656 21 O 5.224475 5.614761 4.635504 3.770641 3.372558 22 O 3.842071 4.635504 5.614701 6.045455 4.725287 23 O 4.190588 4.903647 4.903612 4.682115 3.488998 11 12 13 14 15 11 H 0.000000 12 H 2.496755 0.000000 13 H 4.749963 4.195836 0.000000 14 H 4.124136 2.506811 2.254375 0.000000 15 C 3.292763 3.757225 5.736744 5.271237 0.000000 16 C 3.853735 3.634305 4.815090 4.488152 1.497012 17 C 4.263201 4.470321 4.488141 4.815113 2.303897 18 C 4.054794 5.052835 5.271252 5.736746 2.273015 19 H 4.302664 3.392359 4.838711 4.146078 2.268106 20 H 5.031212 5.036974 4.146059 4.838756 3.379234 21 O 4.725186 6.045384 5.741734 6.556806 3.404200 22 O 3.372554 3.770550 6.556806 5.741705 1.217100 23 O 3.488923 4.682026 5.972261 5.972244 1.409514 16 17 18 19 20 16 C 0.000000 17 C 1.349263 0.000000 18 C 2.303897 1.497012 0.000000 19 H 1.090244 2.216625 3.379234 0.000000 20 H 2.216626 1.090244 2.268106 2.760616 0.000000 21 O 3.505107 2.507212 1.217100 4.565164 2.926653 22 O 2.507212 3.505108 3.404200 2.926653 4.565164 23 O 2.356228 2.356228 1.409514 3.383016 3.383016 21 22 23 21 O 0.000000 22 O 4.446627 0.000000 23 O 2.241843 2.241843 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): 1.1636423 0.7021861 0.5721447 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.1667252316 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.882007328711E-01 A.U. after 11 cycles Convg = 0.5279D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.02D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.21D-03 Max=3.13D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.10D-04 Max=7.66D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.38D-04 Max=1.54D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.51D-05 Max=2.57D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.56D-06 Max=5.34D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.23D-07 Max=1.05D-05 LinEq1: Iter= 8 NonCon= 11 RMS=1.11D-07 Max=8.47D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.21D-08 Max=7.46D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.33D-09 Max=9.86D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000692644 0.000003833 0.000351215 2 6 -0.000692575 -0.000003800 0.000351171 3 6 -0.001173222 -0.000000381 0.000736837 4 6 -0.001321775 0.000001597 0.000857763 5 6 -0.001321776 -0.000001533 0.000857765 6 6 -0.001173248 0.000000438 0.000736861 7 1 -0.000015760 -0.000002956 0.000050013 8 1 -0.000015744 0.000002963 0.000050015 9 1 -0.000110617 0.000001015 0.000071623 10 1 -0.000131394 0.000001032 0.000086694 11 1 -0.000131393 -0.000001025 0.000086694 12 1 -0.000110620 -0.000001009 0.000071626 13 1 -0.000057560 0.000000357 -0.000018042 14 1 -0.000057572 -0.000000359 -0.000018028 15 6 0.000816749 -0.000001852 -0.000489158 16 6 0.001629502 0.000004554 -0.001197345 17 6 0.001629496 -0.000004624 -0.001197336 18 6 0.000816755 0.000001812 -0.000489155 19 1 0.000182189 -0.000005004 -0.000131770 20 1 0.000182188 0.000004996 -0.000131768 21 8 0.000643905 0.000016543 -0.000271934 22 8 0.000643865 -0.000016581 -0.000271915 23 8 0.000461251 -0.000000015 -0.000091824 ------------------------------------------------------------------- Cartesian Forces: Max 0.001629502 RMS 0.000556884 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 8.54047 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.649210 0.761056 -0.441870 2 6 0 -2.649251 -0.760889 -0.441916 3 6 0 -1.801854 -1.409327 0.586936 4 6 0 -1.077660 -0.724314 1.486298 5 6 0 -1.077596 0.724281 1.486321 6 6 0 -1.801739 1.409386 0.586988 7 1 0 -2.316368 1.128630 -1.452577 8 1 0 -2.316384 -1.128420 -1.452632 9 1 0 -1.809253 -2.510821 0.576997 10 1 0 -0.463356 -1.231699 2.246162 11 1 0 -0.463239 1.231587 2.246195 12 1 0 -1.809042 2.510882 0.577085 13 1 0 -3.704433 -1.127169 -0.303694 14 1 0 -3.704368 1.127384 -0.303580 15 6 0 1.579448 1.136466 -0.362815 16 6 0 0.637780 0.674604 -1.431036 17 6 0 0.637751 -0.674604 -1.431047 18 6 0 1.579397 -1.136525 -0.362833 19 1 0 0.078206 1.380266 -2.045494 20 1 0 0.078146 -1.380232 -2.045518 21 8 0 1.930252 -2.223314 0.057971 22 8 0 1.930352 2.223233 0.058004 23 8 0 2.143420 -0.000047 0.251146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521946 0.000000 3 C 2.546962 1.482258 0.000000 4 C 2.897227 2.487819 1.342591 0.000000 5 C 2.487819 2.897227 2.426051 1.448595 0.000000 6 C 1.482258 2.546962 2.818713 2.426051 1.342591 7 H 1.125800 2.168532 3.296295 3.688467 3.214837 8 H 2.168533 1.125800 2.122142 3.214817 3.688434 9 H 3.528286 2.192268 1.101564 2.133932 3.439197 10 H 3.996817 3.496507 2.139196 1.101000 2.186436 11 H 3.496507 3.996817 3.394032 2.186437 1.101000 12 H 2.192268 3.528286 3.920227 3.439197 2.133932 13 H 2.167483 1.125467 2.119586 3.204107 3.678627 14 H 1.125468 2.167484 3.293551 3.678592 3.204086 15 C 4.246025 4.635526 4.337774 3.733891 3.263293 16 C 3.433690 3.720695 3.790354 3.662040 3.384664 17 C 3.720713 3.433687 3.250191 3.384672 3.662012 18 C 4.635535 4.246036 3.522689 3.263304 3.733843 19 H 3.223946 3.820344 4.271550 4.270695 3.773581 20 H 3.820377 3.223945 3.234974 3.773571 4.270667 21 O 5.488878 4.833262 3.856293 3.651665 4.446982 22 O 4.833242 5.488868 5.234942 4.447043 3.651670 23 O 4.901924 4.901929 4.202857 3.524985 3.524947 6 7 8 9 10 6 C 0.000000 7 H 2.122144 0.000000 8 H 3.296266 2.257050 0.000000 9 H 3.920227 4.197850 2.507510 0.000000 10 H 3.394032 4.762927 4.138291 2.496739 0.000000 11 H 2.139196 4.138309 4.762888 4.313189 2.463286 12 H 1.101564 2.507495 4.197817 5.021703 4.313189 13 H 3.293581 2.887090 1.801871 2.506355 4.125200 14 H 2.119583 1.801871 2.887122 4.195642 4.750854 15 C 3.522646 4.045371 4.636261 5.066483 4.072839 16 C 3.250166 2.988912 3.460990 4.490779 4.285822 17 C 3.790329 3.461060 2.988868 3.659476 3.878744 18 C 4.337730 4.636319 4.045348 3.775569 3.314929 19 H 3.234965 2.479688 3.518388 5.057719 5.053114 20 H 4.271536 3.518475 2.479657 3.423170 4.328256 21 O 5.234895 5.617034 4.638387 3.786284 3.391289 22 O 3.856251 4.638388 5.616972 6.055185 4.738610 23 O 4.202805 4.905741 4.905705 4.694017 3.506043 11 12 13 14 15 11 H 0.000000 12 H 2.496739 0.000000 13 H 4.750895 4.195675 0.000000 14 H 4.125181 2.506371 2.254553 0.000000 15 C 3.314898 3.775486 5.748647 5.284155 0.000000 16 C 3.878724 3.659427 4.834470 4.508926 1.497047 17 C 4.285773 4.490736 4.508914 4.834495 2.303885 18 C 4.072757 5.066413 5.284170 5.748649 2.272992 19 H 4.328263 3.423145 4.861014 4.172059 2.268165 20 H 5.053068 5.057696 4.172038 4.861060 3.379225 21 O 4.738509 6.055114 5.751697 6.565580 3.404152 22 O 3.391285 3.786193 6.565579 5.751669 1.217080 23 O 3.505968 4.693928 5.981274 5.981258 1.409495 16 17 18 19 20 16 C 0.000000 17 C 1.349208 0.000000 18 C 2.303885 1.497047 0.000000 19 H 1.090248 2.216558 3.379225 0.000000 20 H 2.216558 1.090248 2.268165 2.760498 0.000000 21 O 3.505075 2.507237 1.217080 4.565132 2.926729 22 O 2.507237 3.505075 3.404152 2.926730 4.565132 23 O 2.356235 2.356235 1.409495 3.383036 3.383036 21 22 23 21 O 0.000000 22 O 4.446547 0.000000 23 O 2.241802 2.241802 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): 1.1608726 0.6969109 0.5693116 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.6070311627 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.885530729676E-01 A.U. after 11 cycles Convg = 0.5376D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.48D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.05D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.19D-03 Max=3.17D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.04D-04 Max=7.69D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.38D-04 Max=1.52D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.46D-05 Max=2.51D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.52D-06 Max=5.29D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.19D-07 Max=1.04D-05 LinEq1: Iter= 8 NonCon= 11 RMS=1.10D-07 Max=8.47D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.19D-08 Max=7.52D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.32D-09 Max=9.97D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000650198 0.000003684 0.000329212 2 6 -0.000650124 -0.000003654 0.000329166 3 6 -0.001109655 0.000000914 0.000695960 4 6 -0.001290694 0.000001089 0.000842575 5 6 -0.001290693 -0.000001028 0.000842576 6 6 -0.001109678 -0.000000861 0.000695983 7 1 -0.000015289 -0.000002580 0.000047178 8 1 -0.000015272 0.000002588 0.000047180 9 1 -0.000102893 0.000000842 0.000066138 10 1 -0.000129568 0.000001051 0.000085564 11 1 -0.000129567 -0.000001044 0.000085563 12 1 -0.000102896 -0.000000837 0.000066140 13 1 -0.000053816 0.000000520 -0.000016847 14 1 -0.000053828 -0.000000524 -0.000016831 15 6 0.000780432 -0.000002193 -0.000468836 16 6 0.001548126 0.000004514 -0.001128192 17 6 0.001548119 -0.000004580 -0.001128181 18 6 0.000780436 0.000002157 -0.000468834 19 1 0.000173330 -0.000004808 -0.000123702 20 1 0.000173328 0.000004801 -0.000123700 21 8 0.000629662 0.000014417 -0.000280446 22 8 0.000629627 -0.000014455 -0.000280430 23 8 0.000441111 -0.000000014 -0.000097237 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548126 RMS 0.000532657 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 8.79931 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.654749 0.761051 -0.439068 2 6 0 -2.654789 -0.760884 -0.439115 3 6 0 -1.811302 -1.409327 0.592910 4 6 0 -1.088844 -0.724307 1.493597 5 6 0 -1.088780 0.724275 1.493620 6 6 0 -1.811187 1.409387 0.592963 7 1 0 -2.317613 1.128534 -1.448406 8 1 0 -2.317627 -1.128323 -1.448460 9 1 0 -1.819602 -2.510807 0.583668 10 1 0 -0.476685 -1.231656 2.255186 11 1 0 -0.476567 1.231546 2.255219 12 1 0 -1.819392 2.510868 0.583757 13 1 0 -3.710491 -1.127239 -0.305290 14 1 0 -3.710427 1.127455 -0.305174 15 6 0 1.586170 1.136455 -0.366811 16 6 0 0.650956 0.674579 -1.440723 17 6 0 0.650926 -0.674580 -1.440734 18 6 0 1.586119 -1.136514 -0.366829 19 1 0 0.095196 1.380220 -2.058663 20 1 0 0.095136 -1.380186 -2.058686 21 8 0 1.934374 -2.223281 0.056132 22 8 0 1.934474 2.223200 0.056165 23 8 0 2.146352 -0.000047 0.250590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521935 0.000000 3 C 2.546944 1.482236 0.000000 4 C 2.897161 2.487749 1.342548 0.000000 5 C 2.487749 2.897161 2.426020 1.448582 0.000000 6 C 1.482236 2.546944 2.818714 2.426020 1.342548 7 H 1.125819 2.168468 3.296067 3.687584 3.213872 8 H 2.168469 1.125819 2.121915 3.213851 3.687549 9 H 3.528245 2.192225 1.101550 2.133908 3.439167 10 H 3.996730 3.496430 2.139143 1.100981 2.186392 11 H 3.496429 3.996730 3.393964 2.186392 1.100981 12 H 2.192226 3.528246 3.920214 3.439167 2.133908 13 H 2.167517 1.125448 2.119730 3.204900 3.679341 14 H 1.125448 2.167518 3.293705 3.679306 3.204879 15 C 4.258115 4.646595 4.352572 3.752233 3.284274 16 C 3.455210 3.740550 3.813271 3.687006 3.411674 17 C 3.740570 3.455205 3.276908 3.411681 3.686978 18 C 4.646605 4.258124 3.540903 3.284285 3.752185 19 H 3.250947 3.843133 4.295013 4.295292 3.801418 20 H 3.843167 3.250943 3.265932 3.801408 4.295264 21 O 5.496500 4.841930 3.870496 3.667844 4.460260 22 O 4.841911 5.496489 5.245396 4.460320 3.667849 23 O 4.909732 4.909736 4.215006 3.540637 3.540599 6 7 8 9 10 6 C 0.000000 7 H 2.121917 0.000000 8 H 3.296037 2.256856 0.000000 9 H 3.920214 4.197873 2.507756 0.000000 10 H 3.393964 4.761944 4.137239 2.496723 0.000000 11 H 2.139143 4.137257 4.761903 4.313123 2.463202 12 H 1.101550 2.507740 4.197840 5.021676 4.313123 13 H 3.293735 2.887098 1.801918 2.505986 4.126069 14 H 2.119728 1.801918 2.887131 4.195498 4.751625 15 C 3.540860 4.050855 4.640993 5.079884 4.091233 16 C 3.276883 3.003087 3.473183 4.510931 4.308717 17 C 3.813245 3.473255 3.003041 3.684216 3.904057 18 C 4.352528 4.641053 4.050831 3.793556 3.337540 19 H 3.265924 2.501481 3.533673 5.078233 5.075257 20 H 4.295000 3.533762 2.501447 3.453486 4.354140 21 O 5.245350 5.619403 4.641363 3.801751 3.410625 22 O 3.870454 4.641365 5.619339 6.064831 4.752411 23 O 4.214954 4.907877 4.907839 4.705704 3.523576 11 12 13 14 15 11 H 0.000000 12 H 2.496723 0.000000 13 H 4.751667 4.195532 0.000000 14 H 4.126050 2.506002 2.254694 0.000000 15 C 3.337509 3.793473 5.760444 5.296963 0.000000 16 C 3.904037 3.684168 4.853656 4.529484 1.497077 17 C 4.308668 4.510888 4.529470 4.853681 2.303874 18 C 4.091151 5.079815 5.296976 5.760447 2.272969 19 H 4.354146 3.453461 4.883126 4.197782 2.268212 20 H 5.075210 5.078211 4.197759 4.883173 3.379217 21 O 4.752310 6.064760 5.761635 6.574325 3.404108 22 O 3.410621 3.801659 6.574323 5.761608 1.217062 23 O 3.523501 4.705615 5.990173 5.990157 1.409477 16 17 18 19 20 16 C 0.000000 17 C 1.349159 0.000000 18 C 2.303874 1.497077 0.000000 19 H 1.090251 2.216500 3.379217 0.000000 20 H 2.216500 1.090251 2.268212 2.760406 0.000000 21 O 3.505043 2.507253 1.217062 4.565101 2.926783 22 O 2.507253 3.505043 3.404108 2.926783 4.565101 23 O 2.356240 2.356240 1.409477 3.383049 3.383049 21 22 23 21 O 0.000000 22 O 4.446481 0.000000 23 O 2.241767 2.241767 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): 1.1581340 0.6916781 0.5664768 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.0506347741 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.888897276620E-01 A.U. after 11 cycles Convg = 0.5121D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.48D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.07D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.17D-03 Max=3.20D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.99D-04 Max=7.71D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.37D-04 Max=1.50D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.41D-05 Max=2.44D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.48D-06 Max=5.24D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.15D-07 Max=1.03D-05 LinEq1: Iter= 8 NonCon= 11 RMS=1.10D-07 Max=8.46D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.18D-08 Max=7.57D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.31D-09 Max=1.00D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000610936 0.000003563 0.000308626 2 6 -0.000610855 -0.000003538 0.000308576 3 6 -0.001050341 0.000002000 0.000657528 4 6 -0.001256559 0.000000549 0.000823289 5 6 -0.001256555 -0.000000489 0.000823288 6 6 -0.001050361 -0.000001949 0.000657548 7 1 -0.000014768 -0.000002263 0.000044560 8 1 -0.000014750 0.000002272 0.000044562 9 1 -0.000095935 0.000000716 0.000061213 10 1 -0.000127210 0.000001074 0.000083881 11 1 -0.000127207 -0.000001068 0.000083880 12 1 -0.000095936 -0.000000711 0.000061215 13 1 -0.000050332 0.000000660 -0.000015823 14 1 -0.000050345 -0.000000663 -0.000015806 15 6 0.000745462 -0.000002483 -0.000448638 16 6 0.001469293 0.000004435 -0.001061550 17 6 0.001469286 -0.000004497 -0.001061541 18 6 0.000745463 0.000002447 -0.000448635 19 1 0.000164641 -0.000004616 -0.000115934 20 1 0.000164639 0.000004608 -0.000115932 21 8 0.000615326 0.000012535 -0.000286178 22 8 0.000615294 -0.000012570 -0.000286163 23 8 0.000422685 -0.000000013 -0.000101966 ------------------------------------------------------------------- Cartesian Forces: Max 0.001469293 RMS 0.000509060 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 9.05814 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.660205 0.761046 -0.436318 2 6 0 -2.660244 -0.760878 -0.436365 3 6 0 -1.820676 -1.409323 0.598819 4 6 0 -1.100229 -0.724300 1.501054 5 6 0 -1.100165 0.724268 1.501078 6 6 0 -1.820562 1.409384 0.598872 7 1 0 -2.318878 1.128455 -1.444288 8 1 0 -2.318890 -1.128244 -1.444343 9 1 0 -1.829722 -2.510789 0.590142 10 1 0 -0.490341 -1.231618 2.264457 11 1 0 -0.490224 1.231508 2.264489 12 1 0 -1.829511 2.510851 0.590231 13 1 0 -3.716450 -1.127294 -0.306867 14 1 0 -3.716386 1.127508 -0.306749 15 6 0 1.592896 1.136444 -0.370813 16 6 0 0.664046 0.674557 -1.450265 17 6 0 0.664017 -0.674558 -1.450276 18 6 0 1.592845 -1.136504 -0.370830 19 1 0 0.112082 1.380185 -2.071616 20 1 0 0.112023 -1.380152 -2.071639 21 8 0 1.938591 -2.223254 0.054173 22 8 0 1.938691 2.223173 0.054207 23 8 0 2.149298 -0.000047 0.249976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521924 0.000000 3 C 2.546924 1.482216 0.000000 4 C 2.897100 2.487686 1.342509 0.000000 5 C 2.487686 2.897100 2.425988 1.448568 0.000000 6 C 1.482216 2.546924 2.818707 2.425988 1.342509 7 H 1.125832 2.168414 3.295878 3.686848 3.213068 8 H 2.168415 1.125832 2.121729 3.213047 3.686813 9 H 3.528205 2.192184 1.101537 2.133885 3.439135 10 H 3.996649 3.496357 2.139093 1.100963 2.186349 11 H 3.496357 3.996650 3.393899 2.186349 1.100963 12 H 2.192185 3.528205 3.920194 3.439135 2.133885 13 H 2.167542 1.125433 2.119850 3.205557 3.679931 14 H 1.125434 2.167543 3.293826 3.679895 3.205535 15 C 4.270139 4.657610 4.367332 3.770832 3.305517 16 C 3.476524 3.760236 3.836033 3.712109 3.438799 17 C 3.760256 3.476518 3.303388 3.438807 3.712081 18 C 4.657620 4.270148 3.559042 3.305528 3.770785 19 H 3.277669 3.865746 4.318349 4.320015 3.829349 20 H 3.865780 3.277664 3.296593 3.829339 4.319987 21 O 5.504140 4.850614 3.884741 3.684394 4.473864 22 O 4.850596 5.504128 5.255899 4.473924 3.684399 23 O 4.917478 4.917482 4.227109 3.556567 3.556530 6 7 8 9 10 6 C 0.000000 7 H 2.121731 0.000000 8 H 3.295848 2.256699 0.000000 9 H 3.920194 4.197890 2.507956 0.000000 10 H 3.393899 4.761122 4.136359 2.496708 0.000000 11 H 2.139093 4.136378 4.761080 4.313060 2.463126 12 H 1.101537 2.507940 4.197855 5.021640 4.313060 13 H 3.293856 2.887099 1.801950 2.505679 4.126786 14 H 2.119848 1.801950 2.887132 4.195370 4.752257 15 C 3.558999 4.056400 4.645788 5.093138 4.110017 16 C 3.303364 3.017266 3.485403 4.530847 4.331890 17 C 3.836008 3.485477 3.017217 3.708610 3.929644 18 C 4.367289 4.645851 4.056374 3.811312 3.360573 19 H 3.296585 2.523187 3.548987 5.098553 5.097642 20 H 4.318336 3.549078 2.523151 3.483359 4.380254 21 O 5.255853 5.621867 4.644431 3.817083 3.430512 22 O 3.884700 4.644436 5.621800 6.074419 4.766653 23 O 4.227057 4.910055 4.910015 4.717218 3.541553 11 12 13 14 15 11 H 0.000000 12 H 2.496708 0.000000 13 H 4.752300 4.195405 0.000000 14 H 4.126767 2.505695 2.254802 0.000000 15 C 3.360542 3.811229 5.772153 5.309676 0.000000 16 C 3.929623 3.708562 4.872655 4.549833 1.497104 17 C 4.331841 4.530804 4.549818 4.872682 2.303863 18 C 4.109935 5.093070 5.309688 5.772157 2.272948 19 H 4.380261 3.483334 4.905043 4.223242 2.268248 20 H 5.097595 5.098530 4.223216 4.905090 3.379209 21 O 4.766553 6.074349 5.771565 6.583058 3.404070 22 O 3.430506 3.816992 6.583055 5.771539 1.217044 23 O 3.541478 4.717129 5.998980 5.998965 1.409459 16 17 18 19 20 16 C 0.000000 17 C 1.349114 0.000000 18 C 2.303863 1.497104 0.000000 19 H 1.090253 2.216453 3.379209 0.000000 20 H 2.216453 1.090253 2.268248 2.760337 0.000000 21 O 3.505012 2.507263 1.217044 4.565073 2.926816 22 O 2.507263 3.505012 3.404070 2.926816 4.565073 23 O 2.356243 2.356243 1.409459 3.383057 3.383057 21 22 23 21 O 0.000000 22 O 4.446428 0.000000 23 O 2.241738 2.241738 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): 1.1554321 0.6864866 0.5636387 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.4975807298 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.892110962528E-01 A.U. after 11 cycles Convg = 0.5002D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.48D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.09D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.15D-03 Max=3.22D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.94D-04 Max=7.74D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.37D-04 Max=1.48D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.36D-05 Max=2.37D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.45D-06 Max=5.19D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.11D-07 Max=1.02D-05 LinEq1: Iter= 8 NonCon= 11 RMS=1.09D-07 Max=8.44D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.17D-08 Max=7.62D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.30D-09 Max=1.01D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000574688 0.000003464 0.000289408 2 6 -0.000574606 -0.000003441 0.000289353 3 6 -0.000994757 0.000002910 0.000621189 4 6 -0.001219756 0.000000009 0.000800457 5 6 -0.001219747 0.000000048 0.000800453 6 6 -0.000994779 -0.000002863 0.000621208 7 1 -0.000014240 -0.000001994 0.000042132 8 1 -0.000014220 0.000002004 0.000042134 9 1 -0.000089632 0.000000626 0.000056765 10 1 -0.000124376 0.000001099 0.000081723 11 1 -0.000124373 -0.000001093 0.000081721 12 1 -0.000089633 -0.000000622 0.000056766 13 1 -0.000047093 0.000000775 -0.000014917 14 1 -0.000047108 -0.000000779 -0.000014898 15 6 0.000711750 -0.000002733 -0.000428570 16 6 0.001392915 0.000004326 -0.000997346 17 6 0.001392907 -0.000004384 -0.000997336 18 6 0.000711752 0.000002700 -0.000428568 19 1 0.000156139 -0.000004427 -0.000108464 20 1 0.000156137 0.000004420 -0.000108463 21 8 0.000600803 0.000010870 -0.000289354 22 8 0.000600777 -0.000010904 -0.000289342 23 8 0.000405827 -0.000000012 -0.000106052 ------------------------------------------------------------------- Cartesian Forces: Max 0.001392915 RMS 0.000486033 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 9.31698 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.665593 0.761041 -0.433616 2 6 0 -2.665631 -0.760873 -0.433664 3 6 0 -1.829992 -1.409317 0.604669 4 6 0 -1.111799 -0.724292 1.508645 5 6 0 -1.111735 0.724261 1.508668 6 6 0 -1.829878 1.409378 0.604722 7 1 0 -2.320162 1.128393 -1.440218 8 1 0 -2.320172 -1.128181 -1.440272 9 1 0 -1.839647 -2.510769 0.596441 10 1 0 -0.504292 -1.231584 2.273935 11 1 0 -0.504175 1.231475 2.273967 12 1 0 -1.839437 2.510831 0.596530 13 1 0 -3.722323 -1.127334 -0.308431 14 1 0 -3.722261 1.127548 -0.308311 15 6 0 1.599630 1.136434 -0.374817 16 6 0 0.677052 0.674536 -1.459662 17 6 0 0.677022 -0.674538 -1.459673 18 6 0 1.599579 -1.136494 -0.374835 19 1 0 0.128857 1.380160 -2.084348 20 1 0 0.128797 -1.380128 -2.084371 21 8 0 1.942906 -2.223234 0.052103 22 8 0 1.943005 2.223152 0.052137 23 8 0 2.152269 -0.000047 0.249303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521914 0.000000 3 C 2.546904 1.482197 0.000000 4 C 2.897045 2.487628 1.342473 0.000000 5 C 2.487628 2.897045 2.425956 1.448553 0.000000 6 C 1.482197 2.546904 2.818695 2.425956 1.342473 7 H 1.125841 2.168370 3.295725 3.686241 3.212405 8 H 2.168371 1.125841 2.121580 3.212383 3.686205 9 H 3.528164 2.192145 1.101524 2.133864 3.439103 10 H 3.996574 3.496290 2.139046 1.100944 2.186309 11 H 3.496290 3.996574 3.393837 2.186309 1.100944 12 H 2.192145 3.528164 3.920168 3.439103 2.133865 13 H 2.167558 1.125422 2.119949 3.206095 3.680411 14 H 1.125422 2.167559 3.293918 3.680374 3.206072 15 C 4.282114 4.668585 4.382071 3.789667 3.326996 16 C 3.497646 3.779762 3.858650 3.737319 3.466008 17 C 3.779783 3.497639 3.329644 3.466016 3.737290 18 C 4.668596 4.282122 3.577125 3.327007 3.789620 19 H 3.304115 3.888180 4.341554 4.344830 3.857335 20 H 3.888215 3.304110 3.326957 3.857326 4.344802 21 O 5.511813 4.859329 3.899045 3.701292 4.487776 22 O 4.859311 5.511800 5.266463 4.487836 3.701297 23 O 4.925183 4.925187 4.239190 3.572760 3.572722 6 7 8 9 10 6 C 0.000000 7 H 2.121582 0.000000 8 H 3.295694 2.256574 0.000000 9 H 3.920168 4.197901 2.508118 0.000000 10 H 3.393837 4.760442 4.135631 2.496692 0.000000 11 H 2.139046 4.135650 4.760398 4.312999 2.463058 12 H 1.101524 2.508101 4.197866 5.021599 4.312999 13 H 3.293950 2.887092 1.801969 2.505425 4.127373 14 H 2.119946 1.801969 2.887127 4.195254 4.752770 15 C 3.577082 4.062008 4.650647 5.106276 4.129151 16 C 3.329620 3.031445 3.497644 4.550550 4.355297 17 C 3.858625 3.497722 3.031393 3.732690 3.955456 18 C 4.382028 4.650713 4.061979 3.828876 3.383977 19 H 3.326950 2.544796 3.564316 5.118688 5.120226 20 H 4.341541 3.564410 2.544758 3.512816 4.406551 21 O 5.266418 5.624427 4.647597 3.832322 3.450896 22 O 3.899003 4.647603 5.624358 6.083974 4.781302 23 O 4.239139 4.912281 4.912238 4.728597 3.559935 11 12 13 14 15 11 H 0.000000 12 H 2.496692 0.000000 13 H 4.752814 4.195290 0.000000 14 H 4.127353 2.505441 2.254882 0.000000 15 C 3.383945 3.828794 5.783790 5.322313 0.000000 16 C 3.955435 3.732642 4.891479 4.569987 1.497127 17 C 4.355247 4.550507 4.569969 4.891507 2.303853 18 C 4.129068 5.106208 5.322324 5.783796 2.272928 19 H 4.406557 3.512792 4.926763 4.248438 2.268274 20 H 5.120179 5.118666 4.248411 4.926812 3.379202 21 O 4.781202 6.083904 5.781505 6.591794 3.404037 22 O 3.450890 3.832231 6.591791 5.781480 1.217026 23 O 3.559860 4.728509 6.007718 6.007704 1.409442 16 17 18 19 20 16 C 0.000000 17 C 1.349074 0.000000 18 C 2.303853 1.497127 0.000000 19 H 1.090254 2.216414 3.379202 0.000000 20 H 2.216414 1.090254 2.268274 2.760289 0.000000 21 O 3.504981 2.507267 1.217026 4.565046 2.926830 22 O 2.507267 3.504981 3.404037 2.926830 4.565046 23 O 2.356245 2.356245 1.409442 3.383060 3.383060 21 22 23 21 O 0.000000 22 O 4.446386 0.000000 23 O 2.241714 2.241714 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): 1.1527721 0.6813350 0.5607955 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.9478727137 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.895175455929E-01 A.U. after 11 cycles Convg = 0.5325D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.48D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.11D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.13D-03 Max=3.24D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.89D-04 Max=7.77D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.36D-04 Max=1.46D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.30D-05 Max=2.29D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.41D-06 Max=5.14D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.07D-07 Max=1.01D-05 LinEq1: Iter= 8 NonCon= 11 RMS=1.08D-07 Max=8.43D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.16D-08 Max=7.66D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.30D-09 Max=1.01D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000541283 0.000003383 0.000271507 2 6 -0.000541192 -0.000003362 0.000271448 3 6 -0.000942467 0.000003675 0.000586663 4 6 -0.001180656 -0.000000522 0.000774602 5 6 -0.001180646 0.000000577 0.000774596 6 6 -0.000942483 -0.000003631 0.000586679 7 1 -0.000013743 -0.000001769 0.000039870 8 1 -0.000013721 0.000001780 0.000039873 9 1 -0.000083894 0.000000564 0.000052724 10 1 -0.000121131 0.000001122 0.000079165 11 1 -0.000121126 -0.000001116 0.000079163 12 1 -0.000083895 -0.000000560 0.000052725 13 1 -0.000044090 0.000000869 -0.000014081 14 1 -0.000044106 -0.000000875 -0.000014060 15 6 0.000679210 -0.000002933 -0.000408670 16 6 0.001318943 0.000004198 -0.000935537 17 6 0.001318936 -0.000004252 -0.000935527 18 6 0.000679209 0.000002901 -0.000408668 19 1 0.000147839 -0.000004243 -0.000101295 20 1 0.000147837 0.000004237 -0.000101294 21 8 0.000586036 0.000009419 -0.000290194 22 8 0.000586013 -0.000009449 -0.000290183 23 8 0.000390412 -0.000000012 -0.000109506 ------------------------------------------------------------------- Cartesian Forces: Max 0.001318943 RMS 0.000463540 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 9.57582 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.670926 0.761036 -0.430956 2 6 0 -2.670963 -0.760868 -0.431004 3 6 0 -1.839264 -1.409309 0.610464 4 6 0 -1.123536 -0.724284 1.516345 5 6 0 -1.123472 0.724254 1.516368 6 6 0 -1.839150 1.409370 0.610517 7 1 0 -2.321472 1.128346 -1.436188 8 1 0 -2.321478 -1.128132 -1.436243 9 1 0 -1.849410 -2.510746 0.602586 10 1 0 -0.518507 -1.231553 2.283584 11 1 0 -0.518388 1.231444 2.283615 12 1 0 -1.849200 2.510809 0.602675 13 1 0 -3.728126 -1.127362 -0.309985 14 1 0 -3.728065 1.127575 -0.309862 15 6 0 1.606375 1.136424 -0.378822 16 6 0 0.689972 0.674518 -1.468911 17 6 0 0.689942 -0.674520 -1.468922 18 6 0 1.606325 -1.136484 -0.378840 19 1 0 0.145514 1.380145 -2.096854 20 1 0 0.145454 -1.380113 -2.096877 21 8 0 1.947321 -2.223218 0.049930 22 8 0 1.947420 2.223137 0.049964 23 8 0 2.155274 -0.000047 0.248571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521904 0.000000 3 C 2.546883 1.482179 0.000000 4 C 2.896994 2.487577 1.342440 0.000000 5 C 2.487577 2.896994 2.425924 1.448538 0.000000 6 C 1.482179 2.546883 2.818679 2.425924 1.342440 7 H 1.125845 2.168333 3.295603 3.685748 3.211866 8 H 2.168334 1.125845 2.121462 3.211843 3.685711 9 H 3.528123 2.192107 1.101512 2.133845 3.439070 10 H 3.996504 3.496227 2.139001 1.100926 2.186271 11 H 3.496227 3.996504 3.393778 2.186271 1.100926 12 H 2.192107 3.528124 3.920138 3.439071 2.133845 13 H 2.167568 1.125414 2.120028 3.206531 3.680797 14 H 1.125414 2.167569 3.293987 3.680759 3.206508 15 C 4.294059 4.679537 4.396803 3.808715 3.348686 16 C 3.518589 3.799140 3.881130 3.762607 3.493271 17 C 3.799162 3.518581 3.355688 3.493279 3.762578 18 C 4.679549 4.294066 3.595169 3.348698 3.808668 19 H 3.330292 3.910439 4.364627 4.369705 3.885344 20 H 3.910474 3.330285 3.357030 3.885334 4.369676 21 O 5.519532 4.868092 3.913422 3.718513 4.501977 22 O 4.868074 5.519518 5.277101 4.502037 3.718517 23 O 4.932871 4.932873 4.251273 3.589201 3.589163 6 7 8 9 10 6 C 0.000000 7 H 2.121464 0.000000 8 H 3.295571 2.256478 0.000000 9 H 3.920138 4.197908 2.508245 0.000000 10 H 3.393778 4.759885 4.135035 2.496676 0.000000 11 H 2.139001 4.135055 4.759840 4.312942 2.462997 12 H 1.101512 2.508228 4.197872 5.021555 4.312942 13 H 3.294019 2.887079 1.801976 2.505217 4.127846 14 H 2.120026 1.801976 2.887115 4.195150 4.753179 15 C 3.595127 4.067686 4.655576 5.119323 4.148596 16 C 3.355665 3.045623 3.509906 4.570062 4.378898 17 C 3.881105 3.509987 3.045568 3.756486 3.981449 18 C 4.396760 4.655645 4.067654 3.846284 3.407704 19 H 3.357023 2.566301 3.579652 5.138651 5.142968 20 H 4.364613 3.579748 2.566259 3.541881 4.432984 21 O 5.277056 5.627088 4.650868 3.847502 3.471731 22 O 3.913381 4.650877 5.627016 6.093518 4.796325 23 O 4.251221 4.914564 4.914518 4.739877 3.578685 11 12 13 14 15 11 H 0.000000 12 H 2.496676 0.000000 13 H 4.753225 4.195187 0.000000 14 H 4.127825 2.505234 2.254936 0.000000 15 C 3.407671 3.846202 5.795375 5.334894 0.000000 16 C 3.981427 3.756438 4.910139 4.589957 1.497147 17 C 4.378847 4.570020 4.589938 4.910169 2.303842 18 C 4.148513 5.119255 5.334903 5.795381 2.272909 19 H 4.432989 3.541856 4.948290 4.273377 2.268292 20 H 5.142921 5.138628 4.273346 4.948340 3.379196 21 O 4.796224 6.093448 5.791472 6.600551 3.404008 22 O 3.471723 3.847411 6.600548 5.791448 1.217010 23 O 3.578609 4.739789 6.016413 6.016399 1.409425 16 17 18 19 20 16 C 0.000000 17 C 1.349038 0.000000 18 C 2.303842 1.497147 0.000000 19 H 1.090255 2.216382 3.379196 0.000000 20 H 2.216382 1.090255 2.268292 2.760258 0.000000 21 O 3.504951 2.507265 1.217010 4.565021 2.926830 22 O 2.507265 3.504951 3.404008 2.926830 4.565021 23 O 2.356246 2.356246 1.409425 3.383059 3.383059 21 22 23 21 O 0.000000 22 O 4.446355 0.000000 23 O 2.241694 2.241694 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): 1.1501589 0.6762216 0.5579456 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.4014805609 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.898094246526E-01 A.U. after 11 cycles Convg = 0.5088D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.48D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.13D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.12D-03 Max=3.25D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.84D-04 Max=7.80D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.35D-04 Max=1.45D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.24D-05 Max=2.20D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.37D-06 Max=5.10D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.02D-07 Max=9.99D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.07D-07 Max=8.41D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.16D-08 Max=7.70D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.29D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000510553 0.000003313 0.000254870 2 6 -0.000510457 -0.000003295 0.000254806 3 6 -0.000893099 0.000004315 0.000553726 4 6 -0.001139628 -0.000001020 0.000746237 5 6 -0.001139614 0.000001073 0.000746229 6 6 -0.000893112 -0.000004273 0.000553738 7 1 -0.000013302 -0.000001578 0.000037756 8 1 -0.000013278 0.000001589 0.000037759 9 1 -0.000078643 0.000000522 0.000049029 10 1 -0.000117525 0.000001144 0.000076275 11 1 -0.000117520 -0.000001138 0.000076273 12 1 -0.000078642 -0.000000518 0.000049028 13 1 -0.000041312 0.000000944 -0.000013282 14 1 -0.000041329 -0.000000951 -0.000013260 15 6 0.000647789 -0.000003096 -0.000388977 16 6 0.001247369 0.000004052 -0.000876109 17 6 0.001247360 -0.000004102 -0.000876103 18 6 0.000647790 0.000003070 -0.000388973 19 1 0.000139756 -0.000004065 -0.000094428 20 1 0.000139754 0.000004059 -0.000094427 21 8 0.000570963 0.000008151 -0.000288917 22 8 0.000570945 -0.000008182 -0.000288910 23 8 0.000376287 -0.000000014 -0.000112344 ------------------------------------------------------------------- Cartesian Forces: Max 0.001247369 RMS 0.000441561 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 9.83465 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.676220 0.761031 -0.428333 2 6 0 -2.676256 -0.760863 -0.428382 3 6 0 -1.848504 -1.409299 0.616207 4 6 0 -1.135425 -0.724276 1.524132 5 6 0 -1.135361 0.724246 1.524155 6 6 0 -1.848390 1.409361 0.616260 7 1 0 -2.322813 1.128311 -1.432193 8 1 0 -2.322816 -1.128096 -1.432249 9 1 0 -1.859039 -2.510722 0.608594 10 1 0 -0.532953 -1.231525 2.293368 11 1 0 -0.532834 1.231418 2.293399 12 1 0 -1.858829 2.510785 0.608683 13 1 0 -3.733874 -1.127378 -0.311527 14 1 0 -3.733815 1.127590 -0.311401 15 6 0 1.613138 1.136415 -0.382825 16 6 0 0.702807 0.674501 -1.478012 17 6 0 0.702778 -0.674504 -1.478023 18 6 0 1.613087 -1.136475 -0.382843 19 1 0 0.162048 1.380136 -2.109133 20 1 0 0.161988 -1.380105 -2.109155 21 8 0 1.951839 -2.223207 0.047662 22 8 0 1.951939 2.223126 0.047696 23 8 0 2.158322 -0.000047 0.247780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521894 0.000000 3 C 2.546862 1.482163 0.000000 4 C 2.896948 2.487531 1.342411 0.000000 5 C 2.487531 2.896948 2.425893 1.448522 0.000000 6 C 1.482163 2.546862 2.818659 2.425893 1.342411 7 H 1.125845 2.168303 3.295508 3.685354 3.211434 8 H 2.168304 1.125846 2.121371 3.211410 3.685315 9 H 3.528083 2.192070 1.101500 2.133827 3.439038 10 H 3.996439 3.496168 2.138959 1.100907 2.186235 11 H 3.496168 3.996439 3.393721 2.186235 1.100907 12 H 2.192070 3.528084 3.920105 3.439038 2.133827 13 H 2.167571 1.125409 2.120091 3.206879 3.681102 14 H 1.125409 2.167573 3.294034 3.681063 3.206855 15 C 4.305992 4.690483 4.411541 3.827957 3.370564 16 C 3.539370 3.818384 3.903481 3.787947 3.520560 17 C 3.818407 3.539360 3.381532 3.520568 3.787918 18 C 4.690496 4.305998 3.613191 3.370576 3.827910 19 H 3.356209 3.932527 4.387567 4.394610 3.913341 20 H 3.932563 3.356201 3.386817 3.913332 4.394582 21 O 5.527312 4.876918 3.927888 3.736035 4.516450 22 O 4.876902 5.527298 5.287823 4.516509 3.736039 23 O 4.940563 4.940564 4.263377 3.605877 3.605839 6 7 8 9 10 6 C 0.000000 7 H 2.121374 0.000000 8 H 3.295475 2.256407 0.000000 9 H 3.920105 4.197912 2.508343 0.000000 10 H 3.393721 4.759436 4.134552 2.496660 0.000000 11 H 2.138959 4.134573 4.759390 4.312887 2.462943 12 H 1.101500 2.508325 4.197874 5.021508 4.312887 13 H 3.294068 2.887061 1.801972 2.505049 4.128222 14 H 2.120089 1.801972 2.887098 4.195056 4.753500 15 C 3.613149 4.073444 4.660583 5.132303 4.168316 16 C 3.381509 3.059807 3.522194 4.589404 4.402652 17 C 3.903456 3.522278 3.059748 3.780023 4.007579 18 C 4.411498 4.660655 4.073409 3.863569 3.431709 19 H 3.386810 2.587701 3.594990 5.158451 5.165831 20 H 4.387554 3.595089 2.587655 3.570575 4.459509 21 O 5.287779 5.629858 4.654255 3.862656 3.492968 22 O 3.927846 4.654266 5.629782 6.103071 4.811688 23 O 4.263326 4.916917 4.916868 4.751091 3.597767 11 12 13 14 15 11 H 0.000000 12 H 2.496660 0.000000 13 H 4.753547 4.195094 0.000000 14 H 4.128201 2.505066 2.254968 0.000000 15 C 3.431676 3.863487 5.806925 5.347437 0.000000 16 C 4.007556 3.779976 4.928651 4.609760 1.497164 17 C 4.402601 4.589361 4.609738 4.928682 2.303832 18 C 4.168233 5.132235 5.347445 5.806932 2.272891 19 H 4.459514 3.570551 4.969630 4.298065 2.268303 20 H 5.165783 5.158428 4.298032 4.969681 3.379190 21 O 4.811588 6.103001 5.801482 6.609345 3.403983 22 O 3.492959 3.862564 6.609340 5.801460 1.216994 23 O 3.597691 4.751003 6.025087 6.025074 1.409409 16 17 18 19 20 16 C 0.000000 17 C 1.349005 0.000000 18 C 2.303832 1.497164 0.000000 19 H 1.090255 2.216356 3.379190 0.000000 20 H 2.216356 1.090255 2.268303 2.760242 0.000000 21 O 3.504922 2.507260 1.216994 4.564997 2.926815 22 O 2.507260 3.504922 3.403983 2.926815 4.564998 23 O 2.356246 2.356246 1.409410 3.383054 3.383054 21 22 23 21 O 0.000000 22 O 4.446333 0.000000 23 O 2.241679 2.241679 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): 1.1475967 0.6711447 0.5550875 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.8583470449 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.900870763519E-01 A.U. after 11 cycles Convg = 0.4814D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.49D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.15D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.10D-03 Max=3.23D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.80D-04 Max=7.83D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.35D-04 Max=1.43D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.16D-05 Max=2.11D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.33D-06 Max=5.12D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.98D-07 Max=9.91D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.07D-07 Max=8.39D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.15D-08 Max=7.72D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.29D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000482335 0.000003250 0.000239440 2 6 -0.000482234 -0.000003234 0.000239373 3 6 -0.000846350 0.000004842 0.000522215 4 6 -0.001097023 -0.000001486 0.000715833 5 6 -0.001097007 0.000001537 0.000715824 6 6 -0.000846357 -0.000004803 0.000522223 7 1 -0.000012935 -0.000001417 0.000035769 8 1 -0.000012909 0.000001429 0.000035773 9 1 -0.000073813 0.000000494 0.000045631 10 1 -0.000113614 0.000001161 0.000073119 11 1 -0.000113608 -0.000001155 0.000073117 12 1 -0.000073813 -0.000000490 0.000045631 13 1 -0.000038750 0.000001002 -0.000012494 14 1 -0.000038768 -0.000001009 -0.000012470 15 6 0.000617439 -0.000003222 -0.000369535 16 6 0.001178209 0.000003895 -0.000819075 17 6 0.001178200 -0.000003941 -0.000819068 18 6 0.000617437 0.000003193 -0.000369532 19 1 0.000131908 -0.000003892 -0.000087864 20 1 0.000131905 0.000003886 -0.000087863 21 8 0.000555559 0.000007060 -0.000285740 22 8 0.000555545 -0.000007088 -0.000285733 23 8 0.000363313 -0.000000010 -0.000114576 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178209 RMS 0.000420097 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 10.09349 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.681490 0.761027 -0.425740 2 6 0 -2.681525 -0.760858 -0.425790 3 6 0 -1.857726 -1.409287 0.621901 4 6 0 -1.147451 -0.724268 1.531984 5 6 0 -1.147386 0.724239 1.532007 6 6 0 -1.857612 1.409350 0.621954 7 1 0 -2.324198 1.128287 -1.428228 8 1 0 -2.324198 -1.128071 -1.428283 9 1 0 -1.868560 -2.510698 0.614480 10 1 0 -0.547604 -1.231501 2.303254 11 1 0 -0.547484 1.231394 2.303285 12 1 0 -1.868349 2.510761 0.614569 13 1 0 -3.739583 -1.127385 -0.313053 14 1 0 -3.739526 1.127596 -0.312924 15 6 0 1.619921 1.136406 -0.386824 16 6 0 0.715560 0.674486 -1.486963 17 6 0 0.715530 -0.674489 -1.486973 18 6 0 1.619871 -1.136467 -0.386842 19 1 0 0.178455 1.380135 -2.121180 20 1 0 0.178395 -1.380104 -2.121202 21 8 0 1.956463 -2.223201 0.045306 22 8 0 1.956562 2.223118 0.045341 23 8 0 2.161422 -0.000047 0.246928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521885 0.000000 3 C 2.546841 1.482147 0.000000 4 C 2.896905 2.487489 1.342384 0.000000 5 C 2.487489 2.896906 2.425863 1.448507 0.000000 6 C 1.482147 2.546842 2.818637 2.425863 1.342384 7 H 1.125842 2.168279 3.295438 3.685045 3.211095 8 H 2.168280 1.125842 2.121305 3.211071 3.685004 9 H 3.528044 2.192034 1.101489 2.133809 3.439006 10 H 3.996379 3.496112 2.138919 1.100890 2.186202 11 H 3.496112 3.996379 3.393668 2.186202 1.100890 12 H 2.192034 3.528044 3.920070 3.439006 2.133810 13 H 2.167570 1.125406 2.120140 3.207151 3.681337 14 H 1.125407 2.167571 3.294062 3.681296 3.207126 15 C 4.317935 4.701443 4.426297 3.847374 3.392608 16 C 3.560004 3.837510 3.925712 3.813314 3.547848 17 C 3.837534 3.559993 3.407187 3.547856 3.813285 18 C 4.701457 4.317939 3.631207 3.392620 3.847326 19 H 3.381878 3.954451 4.410374 4.419519 3.941299 20 H 3.954488 3.381868 3.416321 3.941289 4.419491 21 O 5.535170 4.885827 3.942455 3.753837 4.531176 22 O 4.885812 5.535154 5.298640 4.531235 3.753840 23 O 4.948283 4.948284 4.275524 3.622776 3.622738 6 7 8 9 10 6 C 0.000000 7 H 2.121307 0.000000 8 H 3.295403 2.256358 0.000000 9 H 3.920070 4.197913 2.508415 0.000000 10 H 3.393668 4.759080 4.134169 2.496643 0.000000 11 H 2.138919 4.134190 4.759032 4.312836 2.462895 12 H 1.101489 2.508396 4.197874 5.021459 4.312836 13 H 3.294098 2.887038 1.801958 2.504915 4.128515 14 H 2.120138 1.801958 2.887077 4.194970 4.753745 15 C 3.631166 4.079297 4.665680 5.145239 4.188278 16 C 3.407164 3.074007 3.534513 4.608593 4.426523 17 C 3.925687 3.534601 3.073943 3.803326 4.033806 18 C 4.426255 4.665756 4.079258 3.880761 3.455950 19 H 3.416315 2.609001 3.610329 5.178097 5.188778 20 H 4.410361 3.610431 2.608951 3.598920 4.486086 21 O 5.298595 5.632747 4.657771 3.877811 3.514562 22 O 3.942413 4.657786 5.632667 6.112650 4.827361 23 O 4.275473 4.919357 4.919304 4.762270 3.617150 11 12 13 14 15 11 H 0.000000 12 H 2.496643 0.000000 13 H 4.753794 4.195010 0.000000 14 H 4.128493 2.504934 2.254981 0.000000 15 C 3.455916 3.880679 5.818460 5.359963 0.000000 16 C 4.033783 3.803279 4.947030 4.629413 1.497179 17 C 4.426472 4.608550 4.629389 4.947062 2.303821 18 C 4.188195 5.145170 5.359969 5.818468 2.272873 19 H 4.486090 3.598896 4.990792 4.322515 2.268307 20 H 5.188729 5.178073 4.322478 4.990845 3.379185 21 O 4.827260 6.112581 5.811555 6.618191 3.403962 22 O 3.514552 3.877719 6.618186 5.811535 1.216979 23 O 3.617074 4.762182 6.033765 6.033754 1.409394 16 17 18 19 20 16 C 0.000000 17 C 1.348975 0.000000 18 C 2.303821 1.497179 0.000000 19 H 1.090254 2.216336 3.379185 0.000000 20 H 2.216336 1.090254 2.268307 2.760239 0.000000 21 O 3.504893 2.507250 1.216979 4.564976 2.926790 22 O 2.507250 3.504893 3.403962 2.926790 4.564976 23 O 2.356244 2.356244 1.409394 3.383045 3.383045 21 22 23 21 O 0.000000 22 O 4.446319 0.000000 23 O 2.241667 2.241667 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): 1.1450896 0.6661026 0.5522194 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.3183932262 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.903508468404E-01 A.U. after 11 cycles Convg = 0.4748D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.57D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.17D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.09D-03 Max=3.18D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.75D-04 Max=7.86D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.34D-04 Max=1.41D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.08D-05 Max=2.01D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.28D-06 Max=5.13D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.94D-07 Max=9.83D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.06D-07 Max=8.37D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.15D-08 Max=7.73D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.28D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000456473 0.000003189 0.000225160 2 6 -0.000456364 -0.000003175 0.000225086 3 6 -0.000801975 0.000005268 0.000492002 4 6 -0.001053178 -0.000001900 0.000683841 5 6 -0.001053158 0.000001948 0.000683829 6 6 -0.000801981 -0.000005231 0.000492008 7 1 -0.000012653 -0.000001280 0.000033896 8 1 -0.000012625 0.000001293 0.000033900 9 1 -0.000069355 0.000000475 0.000042494 10 1 -0.000109450 0.000001174 0.000069758 11 1 -0.000109443 -0.000001168 0.000069755 12 1 -0.000069353 -0.000000472 0.000042493 13 1 -0.000036394 0.000001043 -0.000011699 14 1 -0.000036414 -0.000001051 -0.000011672 15 6 0.000588131 -0.000003306 -0.000350399 16 6 0.001111498 0.000003729 -0.000764450 17 6 0.001111493 -0.000003773 -0.000764444 18 6 0.000588127 0.000003280 -0.000350397 19 1 0.000124309 -0.000003725 -0.000081606 20 1 0.000124307 0.000003720 -0.000081605 21 8 0.000539806 0.000006127 -0.000280872 22 8 0.000539796 -0.000006155 -0.000280867 23 8 0.000351349 -0.000000010 -0.000116211 ------------------------------------------------------------------- Cartesian Forces: Max 0.001111498 RMS 0.000399156 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 10.35233 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.686753 0.761022 -0.423171 2 6 0 -2.686787 -0.760853 -0.423222 3 6 0 -1.866939 -1.409275 0.627547 4 6 0 -1.159600 -0.724260 1.539882 5 6 0 -1.159535 0.724232 1.539904 6 6 0 -1.866825 1.409338 0.627601 7 1 0 -2.325642 1.128274 -1.424286 8 1 0 -2.325637 -1.128055 -1.424341 9 1 0 -1.877996 -2.510673 0.620256 10 1 0 -0.562431 -1.231479 2.313210 11 1 0 -0.562310 1.231373 2.313241 12 1 0 -1.877784 2.510737 0.620345 13 1 0 -3.745269 -1.127384 -0.314558 14 1 0 -3.745214 1.127593 -0.314425 15 6 0 1.626730 1.136398 -0.390816 16 6 0 0.728232 0.674472 -1.495763 17 6 0 0.728202 -0.674476 -1.495774 18 6 0 1.626680 -1.136459 -0.390834 19 1 0 0.194734 1.380139 -2.132997 20 1 0 0.194673 -1.380109 -2.133019 21 8 0 1.961194 -2.223197 0.042872 22 8 0 1.961293 2.223115 0.042906 23 8 0 2.164584 -0.000047 0.246016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521875 0.000000 3 C 2.546821 1.482133 0.000000 4 C 2.896867 2.487451 1.342359 0.000000 5 C 2.487451 2.896867 2.425833 1.448492 0.000000 6 C 1.482133 2.546821 2.818613 2.425833 1.342359 7 H 1.125836 2.168261 3.295388 3.684810 3.210837 8 H 2.168262 1.125836 2.121258 3.210811 3.684768 9 H 3.528005 2.191999 1.101478 2.133793 3.438975 10 H 3.996322 3.496060 2.138881 1.100872 2.186170 11 H 3.496060 3.996322 3.393617 2.186170 1.100872 12 H 2.191999 3.528005 3.920034 3.438975 2.133793 13 H 2.167563 1.125406 2.120177 3.207357 3.681512 14 H 1.125406 2.167564 3.294075 3.681469 3.207331 15 C 4.329907 4.712434 4.441085 3.866947 3.414797 16 C 3.580512 3.856534 3.947830 3.838685 3.575111 17 C 3.856559 3.580499 3.432663 3.575120 3.838656 18 C 4.712450 4.329910 3.649232 3.414810 3.866900 19 H 3.407312 3.976221 4.433049 4.444407 3.969189 20 H 3.976259 3.407300 3.445551 3.969180 4.444378 21 O 5.543119 4.894836 3.957134 3.771896 4.546140 22 O 4.894821 5.543102 5.309559 4.546199 3.771899 23 O 4.956058 4.956057 4.287734 3.639886 3.639848 6 7 8 9 10 6 C 0.000000 7 H 2.121261 0.000000 8 H 3.295351 2.256329 0.000000 9 H 3.920034 4.197913 2.508465 0.000000 10 H 3.393617 4.758805 4.133870 2.496626 0.000000 11 H 2.138881 4.133893 4.758754 4.312787 2.462852 12 H 1.101478 2.508445 4.197871 5.021410 4.312787 13 H 3.294112 2.887010 1.801937 2.504811 4.128736 14 H 2.120174 1.801937 2.887051 4.194892 4.753924 15 C 3.649191 4.085262 4.670881 5.158149 4.208447 16 C 3.432640 3.088234 3.546874 4.627646 4.450476 17 C 3.947805 3.546967 3.088166 3.826417 4.060092 18 C 4.441043 4.670961 4.085219 3.897886 3.480386 19 H 3.445544 2.630209 3.625672 5.197598 5.211775 20 H 4.433036 3.625779 2.630155 3.626935 4.512676 21 O 5.309515 5.635767 4.661434 3.892993 3.536470 22 O 3.957093 4.661452 5.635683 6.122272 4.843313 23 O 4.287683 4.921904 4.921847 4.773442 3.636801 11 12 13 14 15 11 H 0.000000 12 H 2.496626 0.000000 13 H 4.753976 4.194934 0.000000 14 H 4.128713 2.504830 2.254977 0.000000 15 C 3.480351 3.897804 5.830000 5.372494 0.000000 16 C 4.060067 3.826370 4.965294 4.648935 1.497192 17 C 4.450424 4.627603 4.648908 4.965328 2.303812 18 C 4.208363 5.158080 5.372498 5.830009 2.272857 19 H 4.512679 3.626910 5.011788 4.346743 2.268307 20 H 5.211725 5.197574 4.346702 5.011842 3.379181 21 O 4.843212 6.122203 5.821708 6.627107 3.403943 22 O 3.536459 3.892901 6.627101 5.821690 1.216964 23 O 3.636724 4.773353 6.042474 6.042464 1.409379 16 17 18 19 20 16 C 0.000000 17 C 1.348948 0.000000 18 C 2.303812 1.497192 0.000000 19 H 1.090253 2.216322 3.379181 0.000000 20 H 2.216322 1.090253 2.268307 2.760247 0.000000 21 O 3.504865 2.507237 1.216964 4.564955 2.926755 22 O 2.507237 3.504865 3.403944 2.926755 4.564955 23 O 2.356242 2.356242 1.409379 3.383034 3.383034 21 22 23 21 O 0.000000 22 O 4.446312 0.000000 23 O 2.241658 2.241658 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): 1.1426412 0.6610934 0.5493400 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 447.7815228661 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.906010924255E-01 A.U. after 11 cycles Convg = 0.5043D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.65D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.18D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.08D-03 Max=3.07D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.71D-04 Max=7.89D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.34D-04 Max=1.39D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.98D-05 Max=1.90D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.22D-06 Max=5.14D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.89D-07 Max=9.76D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.06D-07 Max=8.34D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.15D-08 Max=7.72D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.28D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.18 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000432814 0.000003127 0.000211969 2 6 -0.000432695 -0.000003116 0.000211890 3 6 -0.000759781 0.000005603 0.000463001 4 6 -0.001008425 -0.000002265 0.000650679 5 6 -0.001008401 0.000002312 0.000650664 6 6 -0.000759782 -0.000005568 0.000463005 7 1 -0.000012463 -0.000001164 0.000032120 8 1 -0.000012433 0.000001178 0.000032125 9 1 -0.000065221 0.000000463 0.000039584 10 1 -0.000105078 0.000001181 0.000066244 11 1 -0.000105071 -0.000001175 0.000066241 12 1 -0.000065219 -0.000000460 0.000039582 13 1 -0.000034238 0.000001070 -0.000010882 14 1 -0.000034259 -0.000001079 -0.000010853 15 6 0.000559847 -0.000003354 -0.000331626 16 6 0.001047293 0.000003561 -0.000712259 17 6 0.001047284 -0.000003601 -0.000712253 18 6 0.000559844 0.000003331 -0.000331623 19 1 0.000116973 -0.000003564 -0.000075656 20 1 0.000116971 0.000003559 -0.000075654 21 8 0.000523710 0.000005335 -0.000274521 22 8 0.000523702 -0.000005363 -0.000274518 23 8 0.000340257 -0.000000011 -0.000117258 ------------------------------------------------------------------- Cartesian Forces: Max 0.001047293 RMS 0.000378757 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 10.61117 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.692027 0.761018 -0.420620 2 6 0 -2.692059 -0.760849 -0.420672 3 6 0 -1.876154 -1.409262 0.633148 4 6 0 -1.171858 -0.724253 1.547804 5 6 0 -1.171793 0.724225 1.547826 6 6 0 -1.876040 1.409325 0.633201 7 1 0 -2.327161 1.128268 -1.420362 8 1 0 -2.327151 -1.128048 -1.420418 9 1 0 -1.887366 -2.510648 0.625933 10 1 0 -0.577406 -1.231460 2.323205 11 1 0 -0.577284 1.231354 2.323235 12 1 0 -1.887155 2.510713 0.626022 13 1 0 -3.750950 -1.127376 -0.316031 14 1 0 -3.750896 1.127583 -0.315894 15 6 0 1.633569 1.136390 -0.394800 16 6 0 0.740825 0.674459 -1.504414 17 6 0 0.740795 -0.674464 -1.504425 18 6 0 1.633519 -1.136451 -0.394817 19 1 0 0.210883 1.380147 -2.144582 20 1 0 0.210822 -1.380118 -2.144604 21 8 0 1.966034 -2.223197 0.040367 22 8 0 1.966133 2.223114 0.040401 23 8 0 2.167817 -0.000047 0.245042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521866 0.000000 3 C 2.546800 1.482119 0.000000 4 C 2.896832 2.487418 1.342336 0.000000 5 C 2.487417 2.896832 2.425804 1.448477 0.000000 6 C 1.482119 2.546800 2.818588 2.425804 1.342336 7 H 1.125826 2.168247 3.295356 3.684639 3.210649 8 H 2.168248 1.125827 2.121229 3.210622 3.684595 9 H 3.527967 2.191965 1.101467 2.133778 3.438944 10 H 3.996269 3.496012 2.138844 1.100855 2.186141 11 H 3.496012 3.996270 3.393570 2.186141 1.100855 12 H 2.191965 3.527967 3.919997 3.438944 2.133778 13 H 2.167552 1.125407 2.120203 3.207507 3.681635 14 H 1.125407 2.167554 3.294074 3.681590 3.207480 15 C 4.341930 4.723478 4.455915 3.886660 3.437111 16 C 3.600913 3.875474 3.969842 3.864037 3.602326 17 C 3.875501 3.600899 3.457971 3.602335 3.864008 18 C 4.723495 4.341932 3.667280 3.437124 3.886612 19 H 3.432530 3.997850 4.455593 4.469249 3.996987 20 H 3.997889 3.432515 3.474511 3.996978 4.469219 21 O 5.551178 4.903963 3.971937 3.790193 4.561324 22 O 4.903949 5.551159 5.320589 4.561383 3.790195 23 O 4.963911 4.963909 4.300025 3.657197 3.657159 6 7 8 9 10 6 C 0.000000 7 H 2.121232 0.000000 8 H 3.295317 2.256316 0.000000 9 H 3.919997 4.197911 2.508495 0.000000 10 H 3.393569 4.758599 4.133645 2.496608 0.000000 11 H 2.138844 4.133669 4.758545 4.312741 2.462815 12 H 1.101467 2.508475 4.197868 5.021361 4.312741 13 H 3.294113 2.886979 1.801908 2.504732 4.128897 14 H 2.120200 1.801908 2.887022 4.194820 4.754049 15 C 3.667238 4.091360 4.676204 5.171052 4.228792 16 C 3.457948 3.102506 3.559293 4.646577 4.474476 17 C 3.969817 3.559391 3.102433 3.849316 4.086398 18 C 4.455873 4.676289 4.091312 3.914969 3.504977 19 H 3.474504 2.651341 3.641027 5.216963 5.234789 20 H 4.455580 3.641138 2.651282 3.654637 4.539243 21 O 5.320545 5.638933 4.665263 3.908223 3.558648 22 O 3.971895 4.665285 5.638844 6.131950 4.859513 23 O 4.299974 4.924581 4.924519 4.784633 3.656691 11 12 13 14 15 11 H 0.000000 12 H 2.496608 0.000000 13 H 4.754103 4.194864 0.000000 14 H 4.128873 2.504753 2.254959 0.000000 15 C 3.504940 3.914887 5.841565 5.385051 0.000000 16 C 4.086373 3.849268 4.983463 4.668347 1.497203 17 C 4.474422 4.646534 4.668316 4.983500 2.303802 18 C 4.228707 5.170983 5.385053 5.841576 2.272841 19 H 4.539244 3.654612 5.032633 4.370765 2.268301 20 H 5.234738 5.216938 4.370720 5.032689 3.379177 21 O 4.859411 6.131880 5.831959 6.636109 3.403928 22 O 3.558635 3.908131 6.636102 5.831943 1.216950 23 O 3.656613 4.784544 6.051237 6.051229 1.409365 16 17 18 19 20 16 C 0.000000 17 C 1.348923 0.000000 18 C 2.303802 1.497203 0.000000 19 H 1.090252 2.216311 3.379177 0.000000 20 H 2.216311 1.090252 2.268301 2.760265 0.000000 21 O 3.504839 2.507222 1.216950 4.564936 2.926712 22 O 2.507222 3.504839 3.403928 2.926712 4.564936 23 O 2.356239 2.356239 1.409365 3.383021 3.383021 21 22 23 21 O 0.000000 22 O 4.446311 0.000000 23 O 2.241651 2.241651 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): 1.1402550 0.6561155 0.5464478 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 447.2476270638 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.908381838284E-01 A.U. after 11 cycles Convg = 0.5199D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.73D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.20D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.07D-03 Max=3.02D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.67D-04 Max=7.92D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.33D-04 Max=1.38D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.04D-05 Max=1.78D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.15D-06 Max=5.14D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.84D-07 Max=9.70D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.05D-07 Max=8.32D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.15D-08 Max=7.71D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.27D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000411218 0.000003061 0.000199811 2 6 -0.000411092 -0.000003052 0.000199726 3 6 -0.000719605 0.000005850 0.000435149 4 6 -0.000963077 -0.000002573 0.000616736 5 6 -0.000963049 0.000002618 0.000616717 6 6 -0.000719601 -0.000005817 0.000435151 7 1 -0.000012367 -0.000001062 0.000030432 8 1 -0.000012334 0.000001078 0.000030437 9 1 -0.000061373 0.000000455 0.000036871 10 1 -0.000100544 0.000001182 0.000062628 11 1 -0.000100535 -0.000001176 0.000062624 12 1 -0.000061370 -0.000000452 0.000036869 13 1 -0.000032273 0.000001084 -0.000010039 14 1 -0.000032296 -0.000001094 -0.000010007 15 6 0.000532578 -0.000003378 -0.000313261 16 6 0.000985641 0.000003392 -0.000662525 17 6 0.000985633 -0.000003430 -0.000662519 18 6 0.000532573 0.000003353 -0.000313257 19 1 0.000109915 -0.000003409 -0.000070013 20 1 0.000109913 0.000003405 -0.000070011 21 8 0.000507287 0.000004665 -0.000266899 22 8 0.000507283 -0.000004690 -0.000266896 23 8 0.000329912 -0.000000009 -0.000117725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000985641 RMS 0.000358926 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 10.87001 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.697330 0.761013 -0.418079 2 6 0 -2.697360 -0.760844 -0.418132 3 6 0 -1.885380 -1.409249 0.638703 4 6 0 -1.184211 -0.724245 1.555731 5 6 0 -1.184145 0.724218 1.555753 6 6 0 -1.885266 1.409313 0.638756 7 1 0 -2.328776 1.128271 -1.416452 8 1 0 -2.328761 -1.128048 -1.416508 9 1 0 -1.896691 -2.510624 0.631520 10 1 0 -0.592501 -1.231443 2.333210 11 1 0 -0.592378 1.231338 2.333239 12 1 0 -1.896479 2.510689 0.631608 13 1 0 -3.756642 -1.127361 -0.317463 14 1 0 -3.756591 1.127567 -0.317321 15 6 0 1.640444 1.136383 -0.398772 16 6 0 0.753343 0.674448 -1.512915 17 6 0 0.753313 -0.674453 -1.512925 18 6 0 1.640394 -1.136444 -0.398790 19 1 0 0.226904 1.380160 -2.155937 20 1 0 0.226843 -1.380131 -2.155958 21 8 0 1.970984 -2.223198 0.037798 22 8 0 1.971083 2.223116 0.037832 23 8 0 2.171132 -0.000047 0.244008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521857 0.000000 3 C 2.546780 1.482107 0.000000 4 C 2.896800 2.487387 1.342315 0.000000 5 C 2.487387 2.896800 2.425776 1.448463 0.000000 6 C 1.482106 2.546780 2.818561 2.425776 1.342315 7 H 1.125815 2.168237 3.295340 3.684524 3.210520 8 H 2.168238 1.125815 2.121215 3.210491 3.684477 9 H 3.527930 2.191933 1.101457 2.133763 3.438914 10 H 3.996220 3.495966 2.138809 1.100838 2.186113 11 H 3.495966 3.996221 3.393524 2.186113 1.100838 12 H 2.191933 3.527930 3.919960 3.438914 2.133763 13 H 2.167538 1.125410 2.120220 3.207610 3.681714 14 H 1.125410 2.167540 3.294062 3.681667 3.207581 15 C 4.354028 4.734595 4.470798 3.906494 3.459531 16 C 3.621230 3.894351 3.991755 3.889350 3.629471 17 C 3.894379 3.621213 3.483121 3.629480 3.889320 18 C 4.734614 4.354028 3.685362 3.459545 3.906446 19 H 3.457548 4.019351 4.478008 4.494023 4.024669 20 H 4.019392 3.457531 3.503208 4.024661 4.493993 21 O 5.559361 4.913226 3.986872 3.808705 4.576712 22 O 4.913215 5.559342 5.331737 4.576771 3.808706 23 O 4.971870 4.971866 4.312415 3.674697 3.674659 6 7 8 9 10 6 C 0.000000 7 H 2.121218 0.000000 8 H 3.295299 2.256319 0.000000 9 H 3.919960 4.197909 2.508509 0.000000 10 H 3.393524 4.758452 4.133482 2.496591 0.000000 11 H 2.138809 4.133507 4.758396 4.312698 2.462782 12 H 1.101457 2.508487 4.197863 5.021313 4.312698 13 H 3.294103 2.886945 1.801873 2.504676 4.129005 14 H 2.120217 1.801873 2.886990 4.194754 4.754125 15 C 3.685321 4.097615 4.681669 5.183965 4.249279 16 C 3.483098 3.116845 3.571785 4.665401 4.498488 17 C 3.991730 3.571889 3.116765 3.872040 4.112689 18 C 4.470756 4.681760 4.097561 3.932033 3.529684 19 H 3.503202 2.672413 3.656403 5.236198 5.257788 20 H 4.477994 3.656520 2.672347 3.682044 4.565749 21 O 5.331693 5.642262 4.669279 3.923523 3.581055 22 O 3.986830 4.669306 5.642168 6.141696 4.875931 23 O 4.312364 4.927414 4.927345 4.795868 3.676788 11 12 13 14 15 11 H 0.000000 12 H 2.496591 0.000000 13 H 4.754182 4.194800 0.000000 14 H 4.128980 2.504697 2.254928 0.000000 15 C 3.529646 3.931950 5.853178 5.397657 0.000000 16 C 4.112662 3.871991 5.001559 4.687672 1.497212 17 C 4.498433 4.665356 4.687638 5.001598 2.303793 18 C 4.249194 5.183895 5.397656 5.853190 2.272827 19 H 4.565750 3.682018 5.053344 4.394604 2.268292 20 H 5.257736 5.236173 4.394554 5.053403 3.379174 21 O 4.875828 6.141626 5.842326 6.645213 3.403915 22 O 3.581040 3.923430 6.645206 5.842312 1.216936 23 O 3.676708 4.795779 6.060082 6.060075 1.409351 16 17 18 19 20 16 C 0.000000 17 C 1.348901 0.000000 18 C 2.303793 1.497213 0.000000 19 H 1.090250 2.216304 3.379174 0.000000 20 H 2.216304 1.090250 2.268293 2.760291 0.000000 21 O 3.504813 2.507205 1.216936 4.564918 2.926663 22 O 2.507205 3.504813 3.403915 2.926663 4.564918 23 O 2.356236 2.356236 1.409351 3.383006 3.383006 21 22 23 21 O 0.000000 22 O 4.446314 0.000000 23 O 2.241647 2.241647 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): 1.1379338 0.6511671 0.5435415 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.7165874395 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.910625089565E-01 A.U. after 11 cycles Convg = 0.5097D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.81D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.21D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.06D-03 Max=3.08D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.63D-04 Max=7.96D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.33D-04 Max=1.36D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.09D-05 Max=1.66D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.05D-06 Max=5.12D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.79D-07 Max=9.63D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.05D-07 Max=8.29D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.14D-08 Max=7.69D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.27D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000391548 0.000002987 0.000188627 2 6 -0.000391411 -0.000002980 0.000188534 3 6 -0.000681318 0.000006016 0.000408401 4 6 -0.000917429 -0.000002828 0.000582360 5 6 -0.000917396 0.000002870 0.000582338 6 6 -0.000681311 -0.000005985 0.000408399 7 1 -0.000012364 -0.000000974 0.000028818 8 1 -0.000012328 0.000000991 0.000028825 9 1 -0.000057783 0.000000448 0.000034338 10 1 -0.000095891 0.000001175 0.000058955 11 1 -0.000095881 -0.000001169 0.000058951 12 1 -0.000057779 -0.000000445 0.000034336 13 1 -0.000030492 0.000001086 -0.000009161 14 1 -0.000030517 -0.000001097 -0.000009127 15 6 0.000506309 -0.000003363 -0.000295362 16 6 0.000926597 0.000003225 -0.000615263 17 6 0.000926586 -0.000003260 -0.000615253 18 6 0.000506302 0.000003341 -0.000295357 19 1 0.000103146 -0.000003261 -0.000064678 20 1 0.000103144 0.000003256 -0.000064676 21 8 0.000490585 0.000004109 -0.000258191 22 8 0.000490585 -0.000004133 -0.000258190 23 8 0.000320194 -0.000000009 -0.000117624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926597 RMS 0.000339689 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 11.12885 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.702681 0.761009 -0.415541 2 6 0 -2.702709 -0.760840 -0.415595 3 6 0 -1.894627 -1.409235 0.644212 4 6 0 -1.196644 -0.724238 1.563644 5 6 0 -1.196578 0.724211 1.563666 6 6 0 -1.894513 1.409299 0.644265 7 1 0 -2.330511 1.128279 -1.412551 8 1 0 -2.330489 -1.128054 -1.412608 9 1 0 -1.905987 -2.510600 0.637022 10 1 0 -0.607691 -1.231429 2.343194 11 1 0 -0.607566 1.231324 2.343222 12 1 0 -1.905774 2.510665 0.637110 13 1 0 -3.762365 -1.127342 -0.318838 14 1 0 -3.762317 1.127545 -0.318690 15 6 0 1.647360 1.136376 -0.402732 16 6 0 0.765790 0.674437 -1.521266 17 6 0 0.765760 -0.674443 -1.521276 18 6 0 1.647309 -1.136438 -0.402749 19 1 0 0.242797 1.380176 -2.167063 20 1 0 0.242735 -1.380148 -2.167084 21 8 0 1.976046 -2.223202 0.035173 22 8 0 1.976144 2.223119 0.035208 23 8 0 2.174537 -0.000048 0.242914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521849 0.000000 3 C 2.546760 1.482094 0.000000 4 C 2.896770 2.487359 1.342295 0.000000 5 C 2.487359 2.896770 2.425749 1.448449 0.000000 6 C 1.482094 2.546760 2.818535 2.425749 1.342295 7 H 1.125801 2.168230 3.295337 3.684456 3.210443 8 H 2.168232 1.125801 2.121213 3.210412 3.684405 9 H 3.527894 2.191901 1.101447 2.133749 3.438885 10 H 3.996174 3.495922 2.138776 1.100821 2.186088 11 H 3.495922 3.996175 3.393481 2.186088 1.100821 12 H 2.191901 3.527894 3.919923 3.438885 2.133749 13 H 2.167522 1.125414 2.120230 3.207671 3.681756 14 H 1.125414 2.167523 3.294040 3.681706 3.207640 15 C 4.366224 4.745807 4.485743 3.926433 3.482037 16 C 3.641485 3.913184 4.013577 3.914602 3.656525 17 C 3.913215 3.641465 3.508121 3.656534 3.914572 18 C 4.745827 4.366222 3.703492 3.482051 3.926385 19 H 3.482389 4.040741 4.500295 4.518708 4.052213 20 H 4.040783 3.482369 3.531649 4.052205 4.518677 21 O 5.567687 4.922646 4.001946 3.827411 4.592285 22 O 4.922636 5.567666 5.343010 4.592344 3.827412 23 O 4.979962 4.979956 4.324921 3.692376 3.692337 6 7 8 9 10 6 C 0.000000 7 H 2.121216 0.000000 8 H 3.295294 2.256334 0.000000 9 H 3.919923 4.197906 2.508509 0.000000 10 H 3.393481 4.758356 4.133372 2.496573 0.000000 11 H 2.138776 4.133399 4.758296 4.312657 2.462753 12 H 1.101447 2.508486 4.197857 5.021265 4.312657 13 H 3.294083 2.886908 1.801833 2.504638 4.129070 14 H 2.120226 1.801832 2.886956 4.194692 4.754161 15 C 3.703451 4.104054 4.687299 5.196902 4.269878 16 C 3.508099 3.131273 3.584372 4.684129 4.522480 17 C 4.013552 3.584483 3.131186 3.894606 4.138929 18 C 4.485701 4.687397 4.103993 3.949096 3.554469 19 H 3.531643 2.693447 3.671814 5.255312 5.280741 20 H 4.500281 3.671937 2.693375 3.709170 4.592162 21 O 5.342966 5.645774 4.673506 3.938908 3.603647 22 O 4.001905 4.673538 5.645673 6.151522 4.892536 23 O 4.324870 4.930430 4.930355 4.807168 3.697062 11 12 13 14 15 11 H 0.000000 12 H 2.496573 0.000000 13 H 4.754222 4.194742 0.000000 14 H 4.129043 2.504660 2.254887 0.000000 15 C 3.554429 3.949013 5.864859 5.410336 0.000000 16 C 4.138900 3.894557 5.019604 4.706936 1.497221 17 C 4.522424 4.684084 4.706898 5.019646 2.303785 18 C 4.269791 5.196832 5.410332 5.864873 2.272813 19 H 4.592161 3.709144 5.073943 4.418285 2.268281 20 H 5.280687 5.255285 4.418229 5.074005 3.379171 21 O 4.892432 6.151452 5.852827 6.654437 3.403904 22 O 3.603630 3.938815 6.654429 5.852817 1.216923 23 O 3.696981 4.807079 6.069032 6.069027 1.409338 16 17 18 19 20 16 C 0.000000 17 C 1.348880 0.000000 18 C 2.303785 1.497221 0.000000 19 H 1.090248 2.216300 3.379171 0.000000 20 H 2.216300 1.090248 2.268281 2.760323 0.000000 21 O 3.504788 2.507186 1.216923 4.564901 2.926609 22 O 2.507186 3.504788 3.403904 2.926609 4.564901 23 O 2.356232 2.356232 1.409338 3.382990 3.382990 21 22 23 21 O 0.000000 22 O 4.446322 0.000000 23 O 2.241645 2.241645 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): 1.1356805 0.6462465 0.5406199 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.1882779244 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.912744745061E-01 A.U. after 11 cycles Convg = 0.4891D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.88D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.23D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.05D-03 Max=3.14D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.60D-04 Max=7.99D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.32D-04 Max=1.36D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.14D-05 Max=1.67D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.93D-06 Max=5.06D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.72D-07 Max=9.55D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.04D-07 Max=8.26D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.14D-08 Max=7.65D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.26D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.25 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000373676 0.000002905 0.000178358 2 6 -0.000373526 -0.000002900 0.000178257 3 6 -0.000644822 0.000006105 0.000382730 4 6 -0.000871755 -0.000003022 0.000547873 5 6 -0.000871716 0.000003062 0.000547846 6 6 -0.000644811 -0.000006074 0.000382725 7 1 -0.000012449 -0.000000896 0.000027271 8 1 -0.000012410 0.000000915 0.000027279 9 1 -0.000054424 0.000000440 0.000031966 10 1 -0.000091156 0.000001162 0.000055267 11 1 -0.000091144 -0.000001155 0.000055262 12 1 -0.000054418 -0.000000437 0.000031962 13 1 -0.000028889 0.000001075 -0.000008252 14 1 -0.000028917 -0.000001089 -0.000008213 15 6 0.000481039 -0.000003325 -0.000277971 16 6 0.000870203 0.000003062 -0.000570475 17 6 0.000870193 -0.000003094 -0.000570469 18 6 0.000481033 0.000003303 -0.000277967 19 1 0.000096676 -0.000003118 -0.000059647 20 1 0.000096673 0.000003114 -0.000059646 21 8 0.000473650 0.000003647 -0.000248591 22 8 0.000473656 -0.000003670 -0.000248593 23 8 0.000310989 -0.000000009 -0.000116969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871755 RMS 0.000321074 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 11.38769 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.708099 0.761005 -0.412998 2 6 0 -2.708125 -0.760835 -0.413054 3 6 0 -1.903902 -1.409222 0.649674 4 6 0 -1.209145 -0.724231 1.571525 5 6 0 -1.209078 0.724204 1.571546 6 6 0 -1.903788 1.409286 0.649727 7 1 0 -2.332391 1.128294 -1.408656 8 1 0 -2.332361 -1.128066 -1.408713 9 1 0 -1.915269 -2.510576 0.642447 10 1 0 -0.622946 -1.231416 2.353129 11 1 0 -0.622819 1.231312 2.353155 12 1 0 -1.915055 2.510642 0.642533 13 1 0 -3.768137 -1.127318 -0.320142 14 1 0 -3.768092 1.127518 -0.319986 15 6 0 1.654320 1.136369 -0.406676 16 6 0 0.778169 0.674428 -1.529469 17 6 0 0.778139 -0.674434 -1.529479 18 6 0 1.654269 -1.136431 -0.406694 19 1 0 0.258565 1.380194 -2.177961 20 1 0 0.258503 -1.380167 -2.177982 21 8 0 1.981219 -2.223208 0.032501 22 8 0 1.981318 2.223124 0.032535 23 8 0 2.178040 -0.000048 0.241761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521840 0.000000 3 C 2.546740 1.482083 0.000000 4 C 2.896743 2.487335 1.342277 0.000000 5 C 2.487334 2.896743 2.425724 1.448435 0.000000 6 C 1.482083 2.546741 2.818507 2.425724 1.342277 7 H 1.125785 2.168227 3.295347 3.684428 3.210409 8 H 2.168229 1.125786 2.121222 3.210376 3.684374 9 H 3.527859 2.191870 1.101437 2.133736 3.438857 10 H 3.996131 3.495881 2.138743 1.100805 2.186064 11 H 3.495881 3.996131 3.393441 2.186064 1.100805 12 H 2.191870 3.527859 3.919886 3.438857 2.133736 13 H 2.167502 1.125419 2.120232 3.207697 3.681766 14 H 1.125419 2.167504 3.294009 3.681712 3.207664 15 C 4.378543 4.757136 4.500761 3.946459 3.504610 16 C 3.661703 3.931998 4.035315 3.939775 3.683467 17 C 3.932031 3.661681 3.532983 3.683477 3.939744 18 C 4.757159 4.378538 3.721681 3.504625 3.946410 19 H 3.507076 4.062038 4.522458 4.543283 4.079596 20 H 4.062082 3.507053 3.559842 4.079588 4.543251 21 O 5.576172 4.932241 4.017168 3.846290 4.608025 22 O 4.932233 5.576149 5.354412 4.608085 3.846290 23 O 4.988213 4.988205 4.337559 3.710221 3.710181 6 7 8 9 10 6 C 0.000000 7 H 2.121225 0.000000 8 H 3.295300 2.256360 0.000000 9 H 3.919886 4.197903 2.508497 0.000000 10 H 3.393441 4.758304 4.133308 2.496555 0.000000 11 H 2.138743 4.133337 4.758240 4.312619 2.462728 12 H 1.101437 2.508472 4.197851 5.021218 4.312619 13 H 3.294056 2.886869 1.801788 2.504616 4.129097 14 H 2.120228 1.801787 2.886920 4.194635 4.754163 15 C 3.721639 4.110705 4.693119 5.209879 4.290556 16 C 3.532960 3.145819 3.597077 4.702774 4.546420 17 C 4.035289 3.597197 3.145724 3.917031 4.165083 18 C 4.500719 4.693226 4.110637 3.966179 3.579295 19 H 3.559836 2.714469 3.687277 5.274310 5.303616 20 H 4.522442 3.687407 2.714389 3.736031 4.618446 21 O 5.354368 5.649490 4.677970 3.954394 3.626381 22 O 4.017126 4.678010 5.649380 6.161437 4.909297 23 O 4.337508 4.933662 4.933580 4.818556 3.717481 11 12 13 14 15 11 H 0.000000 12 H 2.496555 0.000000 13 H 4.754227 4.194688 0.000000 14 H 4.129068 2.504640 2.254836 0.000000 15 C 3.579252 3.966094 5.876632 5.423112 0.000000 16 C 4.165052 3.916980 5.037624 4.726165 1.497228 17 C 4.546361 4.702727 4.726122 5.037670 2.303776 18 C 4.290467 5.209808 5.423104 5.876647 2.272800 19 H 4.618443 3.736004 5.094451 4.441833 2.268266 20 H 5.303561 5.274282 4.441771 5.094516 3.379169 21 O 4.909192 6.161366 5.863482 6.663797 3.403894 22 O 3.626362 3.954300 6.663788 5.863475 1.216911 23 O 3.717398 4.818466 6.078116 6.078113 1.409325 16 17 18 19 20 16 C 0.000000 17 C 1.348861 0.000000 18 C 2.303776 1.497228 0.000000 19 H 1.090246 2.216299 3.379169 0.000000 20 H 2.216299 1.090246 2.268266 2.760361 0.000000 21 O 3.504764 2.507167 1.216911 4.564886 2.926552 22 O 2.507167 3.504764 3.403894 2.926551 4.564886 23 O 2.356228 2.356228 1.409325 3.382973 3.382973 21 22 23 21 O 0.000000 22 O 4.446332 0.000000 23 O 2.241644 2.241644 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): 1.1334977 0.6413521 0.5376819 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 445.6625689781 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.914745051518E-01 A.U. after 11 cycles Convg = 0.4859D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.95D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.24D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.04D-03 Max=3.20D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.56D-04 Max=8.02D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.32D-04 Max=1.40D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.18D-05 Max=1.69D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.90D-06 Max=4.91D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.62D-07 Max=9.45D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.04D-07 Max=8.22D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.14D-08 Max=7.59D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.26D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000357476 0.000002807 0.000168947 2 6 -0.000357313 -0.000002806 0.000168837 3 6 -0.000610034 0.000006115 0.000358117 4 6 -0.000826311 -0.000003155 0.000513556 5 6 -0.000826265 0.000003194 0.000513525 6 6 -0.000610016 -0.000006087 0.000358107 7 1 -0.000012616 -0.000000823 0.000025781 8 1 -0.000012573 0.000000845 0.000025790 9 1 -0.000051274 0.000000431 0.000029739 10 1 -0.000086374 0.000001140 0.000051598 11 1 -0.000086361 -0.000001134 0.000051593 12 1 -0.000051268 -0.000000428 0.000029735 13 1 -0.000027457 0.000001056 -0.000007311 14 1 -0.000027489 -0.000001070 -0.000007267 15 6 0.000456769 -0.000003262 -0.000261125 16 6 0.000816493 0.000002904 -0.000528158 17 6 0.000816484 -0.000002934 -0.000528152 18 6 0.000456759 0.000003242 -0.000261120 19 1 0.000090512 -0.000002980 -0.000054920 20 1 0.000090509 0.000002977 -0.000054918 21 8 0.000456550 0.000003268 -0.000238286 22 8 0.000456558 -0.000003290 -0.000238288 23 8 0.000302192 -0.000000009 -0.000115779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000826311 RMS 0.000303109 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 11.64653 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.713605 0.761001 -0.410442 2 6 0 -2.713628 -0.760831 -0.410500 3 6 0 -1.913212 -1.409208 0.655088 4 6 0 -1.221697 -0.724224 1.579354 5 6 0 -1.221630 0.724198 1.579375 6 6 0 -1.913098 1.409273 0.655141 7 1 0 -2.334446 1.128314 -1.404762 8 1 0 -2.334406 -1.128082 -1.404820 9 1 0 -1.924550 -2.510553 0.647797 10 1 0 -0.638237 -1.231405 2.362986 11 1 0 -0.638108 1.231302 2.363011 12 1 0 -1.924335 2.510619 0.647883 13 1 0 -3.773978 -1.127291 -0.321355 14 1 0 -3.773938 1.127488 -0.321192 15 6 0 1.661330 1.136363 -0.410603 16 6 0 0.790487 0.674419 -1.537524 17 6 0 0.790456 -0.674425 -1.537534 18 6 0 1.661279 -1.136425 -0.410620 19 1 0 0.274212 1.380215 -2.188634 20 1 0 0.274149 -1.380188 -2.188655 21 8 0 1.986505 -2.223214 0.029789 22 8 0 1.986604 2.223131 0.029823 23 8 0 2.181651 -0.000048 0.240549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521832 0.000000 3 C 2.546721 1.482072 0.000000 4 C 2.896718 2.487312 1.342261 0.000000 5 C 2.487312 2.896718 2.425699 1.448422 0.000000 6 C 1.482072 2.546722 2.818480 2.425699 1.342261 7 H 1.125768 2.168226 3.295366 3.684435 3.210412 8 H 2.168228 1.125768 2.121239 3.210377 3.684377 9 H 3.527824 2.191840 1.101428 2.133723 3.438830 10 H 3.996090 3.495842 2.138712 1.100789 2.186041 11 H 3.495842 3.996091 3.393403 2.186041 1.100789 12 H 2.191840 3.527825 3.919849 3.438830 2.133723 13 H 2.167481 1.125425 2.120229 3.207694 3.681749 14 H 1.125425 2.167482 3.293971 3.681690 3.207658 15 C 4.391009 4.768607 4.515859 3.966555 3.527230 16 C 3.681911 3.950816 4.056974 3.964847 3.710276 17 C 3.950852 3.681885 3.557713 3.710287 3.964815 18 C 4.768631 4.391001 3.739938 3.527245 3.966505 19 H 3.531635 4.083262 4.544498 4.567729 4.106798 20 H 4.083308 3.531608 3.587794 4.106792 4.567696 21 O 5.584835 4.942032 4.032543 3.865318 4.623915 22 O 4.942027 5.584810 5.365949 4.623975 3.865317 23 O 4.996651 4.996641 4.350343 3.728218 3.728178 6 7 8 9 10 6 C 0.000000 7 H 2.121243 0.000000 8 H 3.295316 2.256395 0.000000 9 H 3.919849 4.197900 2.508474 0.000000 10 H 3.393403 4.758290 4.133283 2.496537 0.000000 11 H 2.138712 4.133313 4.758221 4.312583 2.462707 12 H 1.101428 2.508448 4.197844 5.021172 4.312583 13 H 3.294021 2.886828 1.801739 2.504607 4.129092 14 H 2.120225 1.801739 2.886883 4.194581 4.754135 15 C 3.739897 4.117602 4.699158 5.222906 4.311279 16 C 3.557690 3.160514 3.609928 4.721345 4.570273 17 C 4.056948 3.610057 3.160409 3.939327 4.191115 18 C 4.515816 4.699275 4.117524 3.983296 3.604121 19 H 3.587788 2.735508 3.702811 5.293201 5.326384 20 H 4.544482 3.702950 2.735419 3.762641 4.644569 21 O 5.365904 5.653432 4.682702 3.969994 3.649215 22 O 4.032501 4.682749 5.653314 6.171449 4.926181 23 O 4.350292 4.937143 4.937051 4.830050 3.738014 11 12 13 14 15 11 H 0.000000 12 H 2.496537 0.000000 13 H 4.754205 4.194638 0.000000 14 H 4.129061 2.504633 2.254778 0.000000 15 C 3.604076 3.983211 5.888520 5.436010 0.000000 16 C 4.191082 3.939276 5.055647 4.745388 1.497235 17 C 4.570212 4.721297 4.745339 5.055697 2.303769 18 C 4.311188 5.222834 5.435998 5.888538 2.272788 19 H 4.644564 3.762612 5.114896 4.465280 2.268250 20 H 5.326326 5.293171 4.465210 5.114964 3.379167 21 O 4.926074 6.171377 5.874310 6.673312 3.403886 22 O 3.649192 3.969899 6.673302 5.874307 1.216899 23 O 3.737929 4.829958 6.087359 6.087358 1.409313 16 17 18 19 20 16 C 0.000000 17 C 1.348844 0.000000 18 C 2.303769 1.497235 0.000000 19 H 1.090244 2.216300 3.379167 0.000000 20 H 2.216300 1.090244 2.268250 2.760403 0.000000 21 O 3.504741 2.507146 1.216899 4.564872 2.926491 22 O 2.507146 3.504741 3.403887 2.926491 4.564872 23 O 2.356223 2.356223 1.409313 3.382955 3.382955 21 22 23 21 O 0.000000 22 O 4.446345 0.000000 23 O 2.241645 2.241645 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): 1.1313877 0.6364825 0.5347265 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 445.1393297468 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.916630425257E-01 A.U. after 11 cycles Convg = 0.4791D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.01D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.26D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.03D-03 Max=3.30D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.53D-04 Max=8.06D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.31D-04 Max=1.44D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.21D-05 Max=1.70D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.92D-06 Max=4.63D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.48D-07 Max=9.28D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.03D-07 Max=8.17D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.14D-08 Max=7.52D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.25D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000342832 0.000002697 0.000160338 2 6 -0.000342652 -0.000002699 0.000160215 3 6 -0.000576883 0.000006054 0.000334547 4 6 -0.000781330 -0.000003234 0.000479663 5 6 -0.000781274 0.000003271 0.000479624 6 6 -0.000576859 -0.000006027 0.000334534 7 1 -0.000012858 -0.000000756 0.000024342 8 1 -0.000012811 0.000000779 0.000024353 9 1 -0.000048316 0.000000420 0.000027647 10 1 -0.000081579 0.000001110 0.000047980 11 1 -0.000081563 -0.000001104 0.000047974 12 1 -0.000048308 -0.000000418 0.000027641 13 1 -0.000026191 0.000001027 -0.000006340 14 1 -0.000026226 -0.000001042 -0.000006292 15 6 0.000433488 -0.000003179 -0.000244862 16 6 0.000765488 0.000002754 -0.000488292 17 6 0.000765476 -0.000002781 -0.000488284 18 6 0.000433479 0.000003160 -0.000244858 19 1 0.000084658 -0.000002850 -0.000050489 20 1 0.000084656 0.000002846 -0.000050488 21 8 0.000439358 0.000002958 -0.000227438 22 8 0.000439370 -0.000002979 -0.000227443 23 8 0.000293711 -0.000000009 -0.000114071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000781330 RMS 0.000285817 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 11.90537 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.719222 0.760997 -0.407866 2 6 0 -2.719242 -0.760827 -0.407926 3 6 0 -1.922565 -1.409194 0.660452 4 6 0 -1.234286 -0.724218 1.587114 5 6 0 -1.234217 0.724192 1.587134 6 6 0 -1.922450 1.409259 0.660505 7 1 0 -2.336707 1.128338 -1.400868 8 1 0 -2.336656 -1.128102 -1.400925 9 1 0 -1.933843 -2.510531 0.653076 10 1 0 -0.653536 -1.231395 2.372736 11 1 0 -0.653404 1.231293 2.372758 12 1 0 -1.933627 2.510597 0.653161 13 1 0 -3.779911 -1.127261 -0.322459 14 1 0 -3.779875 1.127453 -0.322285 15 6 0 1.668395 1.136357 -0.414509 16 6 0 0.802747 0.674411 -1.545433 17 6 0 0.802716 -0.674418 -1.545443 18 6 0 1.668344 -1.136420 -0.414526 19 1 0 0.289741 1.380237 -2.199086 20 1 0 0.289678 -1.380211 -2.199106 21 8 0 1.991904 -2.223222 0.027045 22 8 0 1.992003 2.223138 0.027079 23 8 0 2.185377 -0.000048 0.239281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521824 0.000000 3 C 2.546703 1.482061 0.000000 4 C 2.896695 2.487291 1.342245 0.000000 5 C 2.487291 2.896695 2.425675 1.448410 0.000000 6 C 1.482061 2.546703 2.818453 2.425675 1.342246 7 H 1.125749 2.168228 3.295394 3.684471 3.210447 8 H 2.168229 1.125749 2.121264 3.210408 3.684408 9 H 3.527791 2.191811 1.101419 2.133711 3.438804 10 H 3.996052 3.495805 2.138682 1.100773 2.186020 11 H 3.495805 3.996052 3.393366 2.186020 1.100773 12 H 2.191811 3.527791 3.919814 3.438804 2.133711 13 H 2.167458 1.125432 2.120220 3.207666 3.681709 14 H 1.125432 2.167459 3.293926 3.681645 3.207627 15 C 4.403649 4.780242 4.531045 3.986701 3.549875 16 C 3.702137 3.969664 4.078561 3.989800 3.736933 17 C 3.969703 3.702108 3.582321 3.736946 3.989767 18 C 4.780269 4.403638 3.758273 3.549892 3.986651 19 H 3.556092 4.104436 4.566420 4.592025 4.133800 20 H 4.104485 3.556060 3.615513 4.133794 4.591991 21 O 5.593694 4.952039 4.048075 3.884472 4.639934 22 O 4.952038 5.593667 5.377624 4.639995 3.884470 23 O 5.005306 5.005292 4.363287 3.746354 3.746312 6 7 8 9 10 6 C 0.000000 7 H 2.121269 0.000000 8 H 3.295339 2.256439 0.000000 9 H 3.919814 4.197898 2.508444 0.000000 10 H 3.393366 4.758307 4.133289 2.496518 0.000000 11 H 2.138682 4.133323 4.758232 4.312549 2.462689 12 H 1.101419 2.508415 4.197837 5.021128 4.312549 13 H 3.293981 2.886785 1.801687 2.504610 4.129060 14 H 2.120216 1.801687 2.886845 4.194531 4.754082 15 C 3.758231 4.124780 4.705447 5.235996 4.332014 16 C 3.582298 3.175392 3.622953 4.739854 4.594007 17 C 4.078535 3.623093 3.175275 3.961509 4.216991 18 C 4.531002 4.705574 4.124692 4.000464 3.628909 19 H 3.615507 2.756598 3.718439 5.311990 5.349014 20 H 4.566403 3.718588 2.756499 3.789012 4.670496 21 O 5.377579 5.657628 4.687731 3.985719 3.672102 22 O 4.048033 4.687787 5.657499 6.181566 4.943155 23 O 4.363235 4.940909 4.940807 4.841666 3.758626 11 12 13 14 15 11 H 0.000000 12 H 2.496518 0.000000 13 H 4.754158 4.194593 0.000000 14 H 4.129026 2.504638 2.254714 0.000000 15 C 3.628860 4.000377 5.900549 5.449058 0.000000 16 C 4.216955 3.961456 5.073701 4.764636 1.497241 17 C 4.593944 4.739804 4.764580 5.073755 2.303761 18 C 4.331921 5.235923 5.449041 5.900569 2.272777 19 H 4.670489 3.788982 5.135304 4.488658 2.268232 20 H 5.348953 5.311958 4.488580 5.135377 3.379166 21 O 4.943046 6.181493 5.885332 6.682999 3.403880 22 O 3.672076 3.985622 6.682989 5.885334 1.216887 23 O 3.758538 4.841573 6.096788 6.096790 1.409301 16 17 18 19 20 16 C 0.000000 17 C 1.348829 0.000000 18 C 2.303761 1.497241 0.000000 19 H 1.090242 2.216303 3.379166 0.000000 20 H 2.216303 1.090242 2.268232 2.760449 0.000000 21 O 3.504719 2.507126 1.216887 4.564859 2.926429 22 O 2.507126 3.504719 3.403880 2.926429 4.564859 23 O 2.356218 2.356219 1.409301 3.382936 3.382936 21 22 23 21 O 0.000000 22 O 4.446360 0.000000 23 O 2.241646 2.241646 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): 1.1293526 0.6316363 0.5317529 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 444.6184311368 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.918405432485E-01 A.U. after 11 cycles Convg = 0.4394D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.06D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.27D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.02D-03 Max=3.40D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.50D-04 Max=8.09D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.31D-04 Max=1.47D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.24D-05 Max=1.71D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.93D-06 Max=4.61D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.38D-07 Max=8.93D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.03D-07 Max=8.09D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.14D-08 Max=7.46D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.25D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000329633 0.000002570 0.000152477 2 6 -0.000329434 -0.000002574 0.000152342 3 6 -0.000545314 0.000005922 0.000312010 4 6 -0.000737017 -0.000003251 0.000446407 5 6 -0.000736955 0.000003287 0.000446364 6 6 -0.000545283 -0.000005897 0.000311992 7 1 -0.000013165 -0.000000691 0.000022946 8 1 -0.000013114 0.000000717 0.000022959 9 1 -0.000045536 0.000000405 0.000025680 10 1 -0.000076797 0.000001071 0.000044439 11 1 -0.000076778 -0.000001064 0.000044432 12 1 -0.000045527 -0.000000403 0.000025673 13 1 -0.000025083 0.000000988 -0.000005346 14 1 -0.000025122 -0.000001005 -0.000005294 15 6 0.000411194 -0.000003077 -0.000229208 16 6 0.000717189 0.000002611 -0.000450841 17 6 0.000717176 -0.000002635 -0.000450833 18 6 0.000411181 0.000003058 -0.000229202 19 1 0.000079119 -0.000002725 -0.000046350 20 1 0.000079115 0.000002722 -0.000046348 21 8 0.000422155 0.000002710 -0.000216211 22 8 0.000422169 -0.000002731 -0.000216216 23 8 0.000285459 -0.000000008 -0.000111872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737017 RMS 0.000269221 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 12.16421 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.724972 0.760993 -0.405259 2 6 0 -2.724988 -0.760823 -0.405322 3 6 0 -1.931966 -1.409181 0.665764 4 6 0 -1.246894 -0.724211 1.594784 5 6 0 -1.246825 0.724187 1.594803 6 6 0 -1.931851 1.409246 0.665816 7 1 0 -2.339208 1.128365 -1.396969 8 1 0 -2.339144 -1.128125 -1.397027 9 1 0 -1.943159 -2.510509 0.658286 10 1 0 -0.668810 -1.231387 2.382349 11 1 0 -0.668674 1.231286 2.382369 12 1 0 -1.942940 2.510576 0.658368 13 1 0 -3.785957 -1.127228 -0.323429 14 1 0 -3.785925 1.127416 -0.323244 15 6 0 1.675520 1.136352 -0.418393 16 6 0 0.814956 0.674404 -1.553196 17 6 0 0.814925 -0.674411 -1.553206 18 6 0 1.675469 -1.136415 -0.418410 19 1 0 0.305160 1.380261 -2.209319 20 1 0 0.305096 -1.380235 -2.209338 21 8 0 1.997415 -2.223230 0.024277 22 8 0 1.997515 2.223146 0.024311 23 8 0 2.189226 -0.000048 0.237960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521817 0.000000 3 C 2.546685 1.482051 0.000000 4 C 2.896674 2.487272 1.342231 0.000000 5 C 2.487272 2.896674 2.425652 1.448398 0.000000 6 C 1.482051 2.546685 2.818427 2.425652 1.342231 7 H 1.125728 2.168231 3.295429 3.684531 3.210508 8 H 2.168233 1.125729 2.121295 3.210466 3.684463 9 H 3.527759 2.191784 1.101410 2.133699 3.438779 10 H 3.996016 3.495770 2.138654 1.100758 2.186000 11 H 3.495770 3.996016 3.393332 2.186000 1.100758 12 H 2.191784 3.527759 3.919779 3.438779 2.133699 13 H 2.167433 1.125439 2.120208 3.207616 3.681649 14 H 1.125440 2.167435 3.293877 3.681580 3.207574 15 C 4.416491 4.792068 4.546327 4.006879 3.572525 16 C 3.722411 3.988570 4.100084 4.014614 3.763418 17 C 3.988613 3.722377 3.606816 3.763431 4.014579 18 C 4.792098 4.416476 3.776695 3.572543 4.006827 19 H 3.580478 4.125584 4.588226 4.616153 4.160581 20 H 4.125636 3.580441 3.643007 4.160575 4.616118 21 O 5.602769 4.962285 4.063769 3.903728 4.656061 22 O 4.962287 5.602739 5.389441 4.656123 3.903724 23 O 5.014205 5.014188 4.376402 3.764612 3.764569 6 7 8 9 10 6 C 0.000000 7 H 2.121300 0.000000 8 H 3.295370 2.256490 0.000000 9 H 3.919779 4.197896 2.508406 0.000000 10 H 3.393332 4.758351 4.133324 2.496500 0.000000 11 H 2.138654 4.133360 4.758269 4.312517 2.462673 12 H 1.101410 2.508375 4.197829 5.021084 4.312517 13 H 3.293936 2.886741 1.801632 2.504622 4.129006 14 H 2.120203 1.801632 2.886806 4.194483 4.754008 15 C 3.776653 4.132277 4.712018 5.249159 4.352726 16 C 3.606793 3.190491 3.636186 4.758310 4.617587 17 C 4.100056 3.636339 3.190361 3.983589 4.242674 18 C 4.546283 4.712158 4.132176 4.017695 3.653616 19 H 3.643001 2.777777 3.734189 5.330683 5.371474 20 H 4.588208 3.734349 2.777664 3.815159 4.696194 21 O 5.389396 5.662104 4.693092 4.001578 3.694998 22 O 4.063727 4.693159 5.661963 6.191794 4.960184 23 O 4.376350 4.944999 4.944884 4.853420 3.779281 11 12 13 14 15 11 H 0.000000 12 H 2.496500 0.000000 13 H 4.754091 4.194550 0.000000 14 H 4.128969 2.504653 2.254644 0.000000 15 C 3.653564 4.017606 5.912744 5.462281 0.000000 16 C 4.242635 3.983533 5.091817 4.783943 1.497246 17 C 4.617520 4.758258 4.783880 5.091877 2.303755 18 C 4.352629 5.249083 5.462259 5.912767 2.272767 19 H 4.696184 3.815127 5.155707 4.512005 2.268214 20 H 5.371410 5.330649 4.511916 5.155786 3.379165 21 O 4.960072 6.191719 5.896567 6.692879 3.403874 22 O 3.694968 4.001478 6.692867 5.896575 1.216876 23 O 3.779188 4.853326 6.106431 6.106435 1.409290 16 17 18 19 20 16 C 0.000000 17 C 1.348814 0.000000 18 C 2.303755 1.497246 0.000000 19 H 1.090240 2.216308 3.379165 0.000000 20 H 2.216308 1.090240 2.268214 2.760497 0.000000 21 O 3.504698 2.507105 1.216876 4.564846 2.926366 22 O 2.507105 3.504698 3.403875 2.926366 4.564846 23 O 2.356214 2.356214 1.409290 3.382917 3.382917 21 22 23 21 O 0.000000 22 O 4.446375 0.000000 23 O 2.241649 2.241649 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): 1.1273945 0.6268122 0.5287602 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 444.0997491055 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.920074765099E-01 A.U. after 11 cycles Convg = 0.4599D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.11D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.28D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.01D-03 Max=3.47D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.47D-04 Max=8.13D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.30D-04 Max=1.50D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.27D-05 Max=1.71D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.95D-06 Max=4.58D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.40D-07 Max=8.10D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.03D-07 Max=7.94D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.13D-08 Max=7.51D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.24D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000317770 0.000002427 0.000145307 2 6 -0.000317551 -0.000002435 0.000145160 3 6 -0.000515278 0.000005721 0.000290498 4 6 -0.000693562 -0.000003217 0.000413976 5 6 -0.000693489 0.000003252 0.000413925 6 6 -0.000515239 -0.000005696 0.000290475 7 1 -0.000013529 -0.000000627 0.000021590 8 1 -0.000013472 0.000000656 0.000021604 9 1 -0.000042920 0.000000389 0.000023828 10 1 -0.000072054 0.000001023 0.000041000 11 1 -0.000072033 -0.000001017 0.000040992 12 1 -0.000042909 -0.000000387 0.000023820 13 1 -0.000024123 0.000000940 -0.000004334 14 1 -0.000024168 -0.000000960 -0.000004275 15 6 0.000389863 -0.000003012 -0.000214187 16 6 0.000671591 0.000002480 -0.000415757 17 6 0.000671578 -0.000002502 -0.000415751 18 6 0.000389848 0.000002995 -0.000214180 19 1 0.000073891 -0.000002606 -0.000042493 20 1 0.000073887 0.000002603 -0.000042492 21 8 0.000405029 0.000002484 -0.000204741 22 8 0.000405048 -0.000002504 -0.000204748 23 8 0.000277364 -0.000000008 -0.000109218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000693562 RMS 0.000253339 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 12.42305 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.730878 0.760990 -0.402614 2 6 0 -2.730890 -0.760820 -0.402679 3 6 0 -1.941421 -1.409167 0.671020 4 6 0 -1.259505 -0.724205 1.602345 5 6 0 -1.259435 0.724181 1.602363 6 6 0 -1.941305 1.409233 0.671071 7 1 0 -2.341986 1.128396 -1.393064 8 1 0 -2.341908 -1.128150 -1.393123 9 1 0 -1.952507 -2.510487 0.663426 10 1 0 -0.684026 -1.231380 2.391796 11 1 0 -0.683886 1.231280 2.391813 12 1 0 -1.952286 2.510555 0.663506 13 1 0 -3.792139 -1.127194 -0.324243 14 1 0 -3.792113 1.127376 -0.324044 15 6 0 1.682708 1.136347 -0.422251 16 6 0 0.827120 0.674397 -1.560816 17 6 0 0.827089 -0.674404 -1.560825 18 6 0 1.682657 -1.136410 -0.422268 19 1 0 0.320474 1.380286 -2.219336 20 1 0 0.320410 -1.380261 -2.219356 21 8 0 2.003039 -2.223238 0.021491 22 8 0 2.003138 2.223154 0.021525 23 8 0 2.193202 -0.000048 0.236589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521809 0.000000 3 C 2.546667 1.482041 0.000000 4 C 2.896654 2.487255 1.342218 0.000000 5 C 2.487255 2.896654 2.425630 1.448386 0.000000 6 C 1.482041 2.546667 2.818401 2.425630 1.342218 7 H 1.125707 2.168236 3.295470 3.684613 3.210591 8 H 2.168238 1.125708 2.121331 3.210545 3.684538 9 H 3.527728 2.191757 1.101402 2.133688 3.438755 10 H 3.995981 3.495736 2.138626 1.100743 2.185982 11 H 3.495736 3.995982 3.393300 2.185982 1.100743 12 H 2.191757 3.527728 3.919744 3.438755 2.133688 13 H 2.167407 1.125447 2.120191 3.207549 3.681574 14 H 1.125448 2.167409 3.293822 3.681498 3.207503 15 C 4.429562 4.804110 4.561710 4.027067 3.595156 16 C 3.742763 4.007563 4.121547 4.039267 3.789708 17 C 4.007610 3.742724 3.631206 3.789723 4.039230 18 C 4.804144 4.429542 3.795210 3.595176 4.027013 19 H 3.604824 4.146733 4.609922 4.640093 4.187120 20 H 4.146789 3.604782 3.670284 4.187116 4.640056 21 O 5.612080 4.972793 4.079628 3.923059 4.672276 22 O 4.972799 5.612047 5.401403 4.672340 3.923053 23 O 5.023378 5.023357 4.389699 3.782973 3.782928 6 7 8 9 10 6 C 0.000000 7 H 2.121337 0.000000 8 H 3.295405 2.256547 0.000000 9 H 3.919744 4.197895 2.508363 0.000000 10 H 3.393299 4.758418 4.133381 2.496483 0.000000 11 H 2.138626 4.133421 4.758328 4.312487 2.462659 12 H 1.101402 2.508328 4.197821 5.021042 4.312487 13 H 3.293888 2.886695 1.801576 2.504642 4.128932 14 H 2.120186 1.801575 2.886767 4.194437 4.753917 15 C 3.795167 4.140134 4.718906 5.262403 4.373376 16 C 3.631182 3.205852 3.649662 4.776721 4.640978 17 C 4.121518 3.649831 3.205706 4.005577 4.268126 18 C 4.561666 4.719062 4.140018 4.035002 3.678201 19 H 3.670278 2.799084 3.750088 5.349288 5.393733 20 H 4.609902 3.750263 2.798956 3.841093 4.721628 21 O 5.401356 5.666892 4.698820 4.017578 3.717854 22 O 4.079585 4.698900 5.666736 6.202139 4.977231 23 O 4.389647 4.949453 4.949323 4.865327 3.799939 11 12 13 14 15 11 H 0.000000 12 H 2.496483 0.000000 13 H 4.754007 4.194511 0.000000 14 H 4.128892 2.504676 2.254570 0.000000 15 C 3.678143 4.034910 5.925131 5.475710 0.000000 16 C 4.268083 4.005519 5.110028 4.803344 1.497251 17 C 4.640908 4.776666 4.803271 5.110095 2.303748 18 C 4.373275 5.262325 5.475681 5.925157 2.272757 19 H 4.721614 3.841058 5.176139 4.535358 2.268194 20 H 5.393666 5.349251 4.535256 5.176224 3.379165 21 O 4.977116 6.202062 5.908039 6.702969 3.403870 22 O 3.717819 4.017477 6.702956 5.908053 1.216866 23 O 3.799842 4.865229 6.116314 6.116322 1.409279 16 17 18 19 20 16 C 0.000000 17 C 1.348801 0.000000 18 C 2.303748 1.497251 0.000000 19 H 1.090238 2.216314 3.379165 0.000000 20 H 2.216314 1.090238 2.268194 2.760547 0.000000 21 O 3.504678 2.507084 1.216865 4.564835 2.926303 22 O 2.507084 3.504678 3.403870 2.926302 4.564835 23 O 2.356209 2.356209 1.409279 3.382898 3.382898 21 22 23 21 O 0.000000 22 O 4.446392 0.000000 23 O 2.241652 2.241652 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): 1.1255154 0.6220091 0.5257480 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 443.5831683581 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.921643213080E-01 A.U. after 11 cycles Convg = 0.4465D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.30D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.01D-03 Max=3.53D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.44D-04 Max=8.16D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.30D-04 Max=1.52D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.30D-05 Max=1.69D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.96D-06 Max=4.51D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.42D-07 Max=7.94D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.03D-07 Max=7.45D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.13D-08 Max=7.55D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.24D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.40 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000307136 0.000002264 0.000138780 2 6 -0.000306890 -0.000002275 0.000138615 3 6 -0.000486732 0.000005456 0.000270004 4 6 -0.000651123 -0.000003126 0.000382521 5 6 -0.000651040 0.000003158 0.000382461 6 6 -0.000486681 -0.000005431 0.000269975 7 1 -0.000013940 -0.000000563 0.000020268 8 1 -0.000013877 0.000000596 0.000020285 9 1 -0.000040459 0.000000367 0.000022087 10 1 -0.000067375 0.000000966 0.000037680 11 1 -0.000067351 -0.000000959 0.000037671 12 1 -0.000040445 -0.000000365 0.000022077 13 1 -0.000023309 0.000000885 -0.000003310 14 1 -0.000023359 -0.000000907 -0.000003244 15 6 0.000369512 -0.000002886 -0.000199809 16 6 0.000628651 0.000002355 -0.000382988 17 6 0.000628635 -0.000002374 -0.000382978 18 6 0.000369496 0.000002870 -0.000199801 19 1 0.000068977 -0.000002494 -0.000038909 20 1 0.000068973 0.000002491 -0.000038908 21 8 0.000388043 0.000002326 -0.000193174 22 8 0.000388068 -0.000002346 -0.000193181 23 8 0.000269362 -0.000000008 -0.000106122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000651123 RMS 0.000238182 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 12.68189 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.736966 0.760986 -0.399921 2 6 0 -2.736972 -0.760816 -0.399990 3 6 0 -1.950935 -1.409154 0.676217 4 6 0 -1.272101 -0.724199 1.609778 5 6 0 -1.272028 0.724176 1.609795 6 6 0 -1.950818 1.409221 0.676267 7 1 0 -2.345082 1.128430 -1.389152 8 1 0 -2.344986 -1.128177 -1.389211 9 1 0 -1.961897 -2.510467 0.668496 10 1 0 -0.699150 -1.231373 2.401045 11 1 0 -0.699005 1.231274 2.401059 12 1 0 -1.961672 2.510535 0.668574 13 1 0 -3.798481 -1.127159 -0.324873 14 1 0 -3.798463 1.127334 -0.324658 15 6 0 1.689965 1.136342 -0.426080 16 6 0 0.839246 0.674390 -1.568293 17 6 0 0.839214 -0.674398 -1.568302 18 6 0 1.689913 -1.136406 -0.426097 19 1 0 0.335691 1.380312 -2.229143 20 1 0 0.335626 -1.380286 -2.229162 21 8 0 2.008774 -2.223247 0.018698 22 8 0 2.008874 2.223162 0.018731 23 8 0 2.197312 -0.000048 0.235172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521802 0.000000 3 C 2.546650 1.482032 0.000000 4 C 2.896635 2.487238 1.342206 0.000000 5 C 2.487238 2.896635 2.425609 1.448375 0.000000 6 C 1.482031 2.546650 2.818375 2.425609 1.342206 7 H 1.125684 2.168241 3.295517 3.684712 3.210692 8 H 2.168244 1.125685 2.121371 3.210641 3.684629 9 H 3.527698 2.191731 1.101394 2.133678 3.438732 10 H 3.995948 3.495704 2.138599 1.100728 2.185964 11 H 3.495704 3.995949 3.393269 2.185965 1.100728 12 H 2.191731 3.527698 3.919711 3.438732 2.133678 13 H 2.167380 1.125456 2.120172 3.207467 3.681487 14 H 1.125456 2.167383 3.293764 3.681402 3.207416 15 C 4.442892 4.816395 4.577200 4.047242 3.617744 16 C 3.763228 4.026672 4.142957 4.063739 3.815783 17 C 4.026724 3.763181 3.655498 3.815800 4.063700 18 C 4.816434 4.442866 3.813825 3.617766 4.047186 19 H 3.629165 4.167912 4.631511 4.663826 4.213398 20 H 4.167972 3.629115 3.697353 4.213395 4.663786 21 O 5.621648 4.983584 4.095653 3.942438 4.688555 22 O 4.983595 5.621611 5.413510 4.688620 3.942431 23 O 5.032854 5.032829 4.403187 3.801416 3.801370 6 7 8 9 10 6 C 0.000000 7 H 2.121377 0.000000 8 H 3.295445 2.256608 0.000000 9 H 3.919711 4.197895 2.508314 0.000000 10 H 3.393269 4.758504 4.133458 2.496465 0.000000 11 H 2.138599 4.133502 4.758404 4.312458 2.462648 12 H 1.101394 2.508276 4.197813 5.021001 4.312458 13 H 3.293837 2.886649 1.801518 2.504668 4.128843 14 H 2.120166 1.801517 2.886729 4.194392 4.753809 15 C 3.813782 4.148394 4.726150 5.275738 4.393926 16 C 3.655473 3.221520 3.663421 4.795096 4.664144 17 C 4.142926 3.663609 3.221354 4.027485 4.293309 18 C 4.577154 4.726324 4.148260 4.052393 3.702617 19 H 3.697346 2.820563 3.766169 5.367810 5.415758 20 H 4.631489 3.766361 2.820417 3.866826 4.746763 21 O 5.413463 5.672022 4.704955 4.033727 3.740620 22 O 4.095609 4.705051 5.671849 6.212604 4.994259 23 O 4.403134 4.954315 4.954167 4.877396 3.820558 11 12 13 14 15 11 H 0.000000 12 H 2.496465 0.000000 13 H 4.753910 4.194475 0.000000 14 H 4.128798 2.504707 2.254493 0.000000 15 C 3.702554 4.052298 5.937737 5.489372 0.000000 16 C 4.293261 4.027423 5.128370 4.822876 1.497255 17 C 4.664068 4.795037 4.822792 5.128444 2.303742 18 C 4.393819 5.275656 5.489335 5.937767 2.272748 19 H 4.746744 3.866787 5.196637 4.558760 2.268174 20 H 5.415686 5.367769 4.558643 5.196729 3.379165 21 O 4.994139 6.212525 5.919768 6.713291 3.403866 22 O 3.740579 4.033623 6.713277 5.919790 1.216855 23 O 3.820455 4.877296 6.126464 6.126477 1.409269 16 17 18 19 20 16 C 0.000000 17 C 1.348789 0.000000 18 C 2.303742 1.497255 0.000000 19 H 1.090236 2.216321 3.379165 0.000000 20 H 2.216321 1.090236 2.268174 2.760598 0.000000 21 O 3.504659 2.507064 1.216855 4.564825 2.926240 22 O 2.507064 3.504659 3.403866 2.926239 4.564825 23 O 2.356204 2.356204 1.409269 3.382880 3.382880 21 22 23 21 O 0.000000 22 O 4.446409 0.000000 23 O 2.241655 2.241655 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): 1.1237171 0.6172262 0.5227156 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 443.0685862055 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.923115635323E-01 A.U. after 11 cycles Convg = 0.4377D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.18D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.31D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.00D-03 Max=3.57D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.42D-04 Max=8.20D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.30D-04 Max=1.55D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.32D-05 Max=1.66D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.97D-06 Max=4.41D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.44D-07 Max=7.87D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.03D-07 Max=7.03D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.10D-08 Max=7.94D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=1.03D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.43 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000297631 0.000002083 0.000132843 2 6 -0.000297356 -0.000002098 0.000132658 3 6 -0.000459632 0.000005129 0.000250518 4 6 -0.000609844 -0.000002983 0.000352170 5 6 -0.000609747 0.000003014 0.000352100 6 6 -0.000459572 -0.000005105 0.000250483 7 1 -0.000014388 -0.000000497 0.000018979 8 1 -0.000014317 0.000000534 0.000018999 9 1 -0.000038141 0.000000342 0.000020448 10 1 -0.000062777 0.000000901 0.000034493 11 1 -0.000062750 -0.000000893 0.000034483 12 1 -0.000038125 -0.000000341 0.000020437 13 1 -0.000022629 0.000000822 -0.000002280 14 1 -0.000022686 -0.000000846 -0.000002207 15 6 0.000350116 -0.000002749 -0.000186086 16 6 0.000588331 0.000002237 -0.000352458 17 6 0.000588313 -0.000002254 -0.000352448 18 6 0.000350096 0.000002734 -0.000186078 19 1 0.000064371 -0.000002387 -0.000035588 20 1 0.000064367 0.000002384 -0.000035587 21 8 0.000371284 0.000002204 -0.000181620 22 8 0.000371314 -0.000002223 -0.000181630 23 8 0.000261403 -0.000000008 -0.000102629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609844 RMS 0.000223759 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 12.94072 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.743261 0.760983 -0.397170 2 6 0 -2.743261 -0.760812 -0.397243 3 6 0 -1.960512 -1.409142 0.681350 4 6 0 -1.284661 -0.724193 1.617062 5 6 0 -1.284586 0.724171 1.617077 6 6 0 -1.960393 1.409209 0.681399 7 1 0 -2.348538 1.128467 -1.385230 8 1 0 -2.348420 -1.128206 -1.385290 9 1 0 -1.971335 -2.510447 0.673496 10 1 0 -0.714143 -1.231368 2.410066 11 1 0 -0.713992 1.231270 2.410075 12 1 0 -1.971106 2.510515 0.673570 13 1 0 -3.805009 -1.127123 -0.325291 14 1 0 -3.805000 1.127290 -0.325057 15 6 0 1.697293 1.136338 -0.429877 16 6 0 0.851341 0.674385 -1.575629 17 6 0 0.851309 -0.674393 -1.575639 18 6 0 1.697240 -1.136402 -0.429894 19 1 0 0.350819 1.380337 -2.238743 20 1 0 0.350753 -1.380313 -2.238761 21 8 0 2.014619 -2.223255 0.015903 22 8 0 2.014720 2.223170 0.015936 23 8 0 2.201560 -0.000048 0.233713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521795 0.000000 3 C 2.546633 1.482022 0.000000 4 C 2.896617 2.487223 1.342194 0.000000 5 C 2.487223 2.896618 2.425589 1.448364 0.000000 6 C 1.482022 2.546633 2.818350 2.425589 1.342194 7 H 1.125661 2.168248 3.295569 3.684826 3.210809 8 H 2.168251 1.125662 2.121414 3.210752 3.684732 9 H 3.527669 2.191705 1.101386 2.133668 3.438709 10 H 3.995917 3.495673 2.138574 1.100714 2.185948 11 H 3.495673 3.995918 3.393239 2.185948 1.100714 12 H 2.191705 3.527669 3.919679 3.438709 2.133668 13 H 2.167353 1.125464 2.120149 3.207374 3.681388 14 H 1.125465 2.167356 3.293703 3.681294 3.207316 15 C 4.456510 4.828951 4.592801 4.067381 3.640262 16 C 3.783838 4.045930 4.164319 4.088007 3.841619 17 C 4.045988 3.783784 3.679699 3.841638 4.087966 18 C 4.828995 4.456477 3.832545 3.640286 4.067322 19 H 3.653535 4.189150 4.652997 4.687332 4.239393 20 H 4.189215 3.653477 3.724221 4.239392 4.687289 21 O 5.631494 4.994683 4.111845 3.961836 4.704874 22 O 4.994700 5.631452 5.425765 4.704941 3.961827 23 O 5.042662 5.042631 4.416873 3.819919 3.819870 6 7 8 9 10 6 C 0.000000 7 H 2.121421 0.000000 8 H 3.295488 2.256673 0.000000 9 H 3.919679 4.197896 2.508263 0.000000 10 H 3.393239 4.758607 4.133550 2.496448 0.000000 11 H 2.138574 4.133600 4.758495 4.312431 2.462638 12 H 1.101386 2.508220 4.197804 5.020962 4.312431 13 H 3.293784 2.886601 1.801458 2.504700 4.128741 14 H 2.120143 1.801458 2.886691 4.194349 4.753689 15 C 3.832500 4.157103 4.733789 5.289168 4.414333 16 C 3.679673 3.237540 3.677503 4.813441 4.687046 17 C 4.164286 3.677714 3.237351 4.049323 4.318183 18 C 4.592754 4.733986 4.156948 4.069879 3.726817 19 H 3.724213 2.842262 3.782467 5.386254 5.437516 20 H 4.652973 3.782679 2.842095 3.892369 4.771560 21 O 5.425717 5.677531 4.711537 4.050029 3.763244 22 O 4.111800 4.711651 5.677336 6.223194 5.011226 23 O 4.416818 4.959629 4.959459 4.889638 3.841092 11 12 13 14 15 11 H 0.000000 12 H 2.496448 0.000000 13 H 4.753802 4.194441 0.000000 14 H 4.128691 2.504743 2.254413 0.000000 15 C 3.726746 4.069780 5.950590 5.503299 0.000000 16 C 4.318128 4.049256 5.146880 4.842578 1.497259 17 C 4.686964 4.813377 4.842482 5.146963 2.303737 18 C 4.414220 5.289083 5.503252 5.950625 2.272740 19 H 4.771536 3.892326 5.217237 4.582255 2.268154 20 H 5.437438 5.386209 4.582121 5.217338 3.379166 21 O 5.011100 6.223111 5.931779 6.723866 3.403863 22 O 3.763195 4.049920 6.723849 5.931810 1.216846 23 O 3.840982 4.889534 6.136910 6.136928 1.409259 16 17 18 19 20 16 C 0.000000 17 C 1.348778 0.000000 18 C 2.303737 1.497259 0.000000 19 H 1.090234 2.216329 3.379166 0.000000 20 H 2.216329 1.090234 2.268154 2.760650 0.000000 21 O 3.504641 2.507044 1.216846 4.564815 2.926177 22 O 2.507044 3.504641 3.403863 2.926177 4.564815 23 O 2.356199 2.356199 1.409260 3.382861 3.382861 21 22 23 21 O 0.000000 22 O 4.446425 0.000000 23 O 2.241659 2.241659 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): 1.1220014 0.6124627 0.5196629 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 442.5559177311 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.924496930504E-01 A.U. after 11 cycles Convg = 0.4127D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.21D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.32D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.00D-03 Max=3.61D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.39D-04 Max=8.24D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.29D-04 Max=1.57D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.34D-05 Max=1.60D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.98D-06 Max=4.24D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.46D-07 Max=7.88D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.03D-07 Max=7.99D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.12D-08 Max=7.49D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000289155 0.000001884 0.000127449 2 6 -0.000288846 -0.000001903 0.000127242 3 6 -0.000433941 0.000004745 0.000232031 4 6 -0.000569840 -0.000002794 0.000323019 5 6 -0.000569730 0.000002824 0.000322940 6 6 -0.000433867 -0.000004722 0.000231987 7 1 -0.000014864 -0.000000431 0.000017720 8 1 -0.000014784 0.000000472 0.000017743 9 1 -0.000035960 0.000000313 0.000018908 10 1 -0.000058282 0.000000826 0.000031452 11 1 -0.000058250 -0.000000817 0.000031440 12 1 -0.000035941 -0.000000312 0.000018895 13 1 -0.000022074 0.000000752 -0.000001253 14 1 -0.000022138 -0.000000779 -0.000001170 15 6 0.000331658 -0.000002609 -0.000173022 16 6 0.000550573 0.000002129 -0.000324092 17 6 0.000550553 -0.000002144 -0.000324081 18 6 0.000331637 0.000002595 -0.000173012 19 1 0.000060066 -0.000002287 -0.000032518 20 1 0.000060061 0.000002284 -0.000032517 21 8 0.000354822 0.000002109 -0.000170184 22 8 0.000354859 -0.000002128 -0.000170195 23 8 0.000253445 -0.000000008 -0.000098782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000569840 RMS 0.000210075 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 13.19956 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.749790 0.760979 -0.394352 2 6 0 -2.749783 -0.760809 -0.394430 3 6 0 -1.970154 -1.409129 0.686415 4 6 0 -1.297164 -0.724188 1.624176 5 6 0 -1.297087 0.724166 1.624189 6 6 0 -1.970034 1.409197 0.686463 7 1 0 -2.352398 1.128506 -1.381298 8 1 0 -2.352253 -1.128235 -1.381359 9 1 0 -1.980828 -2.510428 0.678422 10 1 0 -0.728967 -1.231363 2.418826 11 1 0 -0.728809 1.231266 2.418829 12 1 0 -1.980594 2.510496 0.678492 13 1 0 -3.811750 -1.127087 -0.325468 14 1 0 -3.811751 1.127244 -0.325210 15 6 0 1.704696 1.136334 -0.433638 16 6 0 0.863412 0.674379 -1.582826 17 6 0 0.863379 -0.674388 -1.582835 18 6 0 1.704643 -1.136398 -0.433655 19 1 0 0.365867 1.380364 -2.248140 20 1 0 0.365799 -1.380339 -2.248158 21 8 0 2.020574 -2.223263 0.013115 22 8 0 2.020676 2.223178 0.013148 23 8 0 2.205949 -0.000049 0.232220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521788 0.000000 3 C 2.546617 1.482014 0.000000 4 C 2.896601 2.487209 1.342184 0.000000 5 C 2.487209 2.896601 2.425570 1.448354 0.000000 6 C 1.482013 2.546617 2.818326 2.425570 1.342184 7 H 1.125637 2.168256 3.295624 3.684951 3.210938 8 H 2.168259 1.125638 2.121460 3.210874 3.684846 9 H 3.527640 2.191681 1.101379 2.133659 3.438688 10 H 3.995888 3.495643 2.138549 1.100701 2.185933 11 H 3.495643 3.995888 3.393212 2.185933 1.100701 12 H 2.191681 3.527641 3.919647 3.438688 2.133659 13 H 2.167325 1.125473 2.120125 3.207270 3.681282 14 H 1.125474 2.167328 3.293638 3.681175 3.207205 15 C 4.470445 4.841804 4.608517 4.087457 3.662681 16 C 3.804629 4.065369 4.185638 4.112049 3.867193 17 C 4.065435 3.804565 3.703816 3.867215 4.112004 18 C 4.841855 4.470404 3.851373 3.662708 4.087395 19 H 3.677973 4.210479 4.674385 4.710588 4.265085 20 H 4.210551 3.677904 3.750897 4.265086 4.710542 21 O 5.641641 5.006114 4.128203 3.981223 4.721205 22 O 5.006139 5.641593 5.438168 4.721275 3.981211 23 O 5.052831 5.052793 4.430761 3.838453 3.838401 6 7 8 9 10 6 C 0.000000 7 H 2.121467 0.000000 8 H 3.295533 2.256741 0.000000 9 H 3.919647 4.197898 2.508209 0.000000 10 H 3.393212 4.758723 4.133654 2.496431 0.000000 11 H 2.138549 4.133711 4.758597 4.312406 2.462629 12 H 1.101379 2.508161 4.197795 5.020924 4.312405 13 H 3.293730 2.886553 1.801399 2.504735 4.128628 14 H 2.120117 1.801398 2.886654 4.194307 4.753558 15 C 3.851327 4.166309 4.741865 5.302701 4.434553 16 C 3.703788 3.253963 3.691952 4.831764 4.709644 17 C 4.185603 3.692190 3.253746 4.071098 4.342704 18 C 4.608467 4.742088 4.166127 4.087464 3.750749 19 H 3.750888 2.864230 3.799020 5.404627 5.458970 20 H 4.674358 3.799256 2.864037 3.917733 4.795982 21 O 5.438117 5.683452 4.718609 4.066487 3.785669 22 O 4.128158 4.718746 5.683232 6.233911 5.028089 23 O 4.430705 4.965441 4.965244 4.902061 3.861491 11 12 13 14 15 11 H 0.000000 12 H 2.496431 0.000000 13 H 4.753685 4.194411 0.000000 14 H 4.128571 2.504784 2.254331 0.000000 15 C 3.750670 4.087360 5.963719 5.517520 0.000000 16 C 4.342642 4.071026 5.165595 4.862492 1.497262 17 C 4.709554 4.831695 4.862380 5.165689 2.303732 18 C 4.434432 5.302611 5.517461 5.963760 2.272733 19 H 4.795951 3.917685 5.237982 4.605890 2.268134 20 H 5.458885 5.404576 4.605735 5.238094 3.379167 21 O 5.027956 6.233823 5.944093 6.734715 3.403860 22 O 3.785612 4.066373 6.734696 5.944137 1.216836 23 O 3.861373 4.901952 6.147677 6.147701 1.409251 16 17 18 19 20 16 C 0.000000 17 C 1.348767 0.000000 18 C 2.303732 1.497262 0.000000 19 H 1.090233 2.216338 3.379167 0.000000 20 H 2.216338 1.090233 2.268134 2.760703 0.000000 21 O 3.504624 2.507025 1.216836 4.564806 2.926116 22 O 2.507024 3.504624 3.403860 2.926116 4.564806 23 O 2.356194 2.356194 1.409251 3.382843 3.382843 21 22 23 21 O 0.000000 22 O 4.446441 0.000000 23 O 2.241663 2.241663 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): 1.1203700 0.6077182 0.5165899 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 442.0451010989 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.925792007469E-01 A.U. after 11 cycles Convg = 0.4039D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.23D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.34D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.99D-03 Max=3.64D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.37D-04 Max=8.28D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.29D-04 Max=1.58D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.36D-05 Max=1.52D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.99D-06 Max=3.97D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.48D-07 Max=7.89D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.03D-07 Max=7.82D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.13D-08 Max=7.53D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000281613 0.000001669 0.000122553 2 6 -0.000281262 -0.000001693 0.000122318 3 6 -0.000409622 0.000004310 0.000214527 4 6 -0.000531213 -0.000002557 0.000295147 5 6 -0.000531084 0.000002587 0.000295053 6 6 -0.000409532 -0.000004288 0.000214474 7 1 -0.000015358 -0.000000361 0.000016493 8 1 -0.000015268 0.000000409 0.000016519 9 1 -0.000033908 0.000000281 0.000017461 10 1 -0.000053902 0.000000744 0.000028564 11 1 -0.000053866 -0.000000735 0.000028550 12 1 -0.000033886 -0.000000280 0.000017446 13 1 -0.000021632 0.000000676 -0.000000235 14 1 -0.000021705 -0.000000708 -0.000000140 15 6 0.000314113 -0.000002465 -0.000160621 16 6 0.000515305 0.000002030 -0.000297800 17 6 0.000515284 -0.000002042 -0.000297789 18 6 0.000314088 0.000002450 -0.000160613 19 1 0.000056055 -0.000002193 -0.000029689 20 1 0.000056049 0.000002191 -0.000029687 21 8 0.000338724 0.000002039 -0.000158948 22 8 0.000338768 -0.000002057 -0.000158962 23 8 0.000245466 -0.000000007 -0.000094621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000531213 RMS 0.000197129 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 13.45840 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.756580 0.760976 -0.391455 2 6 0 -2.756563 -0.760806 -0.391539 3 6 0 -1.979866 -1.409117 0.691407 4 6 0 -1.309587 -0.724183 1.631099 5 6 0 -1.309506 0.724162 1.631109 6 6 0 -1.979744 1.409185 0.691452 7 1 0 -2.356709 1.128547 -1.377355 8 1 0 -2.356532 -1.128264 -1.377418 9 1 0 -1.990382 -2.510409 0.683272 10 1 0 -0.743580 -1.231359 2.427290 11 1 0 -0.743412 1.231263 2.427287 12 1 0 -1.990141 2.510478 0.683337 13 1 0 -3.818729 -1.127052 -0.325372 14 1 0 -3.818743 1.127196 -0.325085 15 6 0 1.712176 1.136331 -0.437359 16 6 0 0.875466 0.674374 -1.589886 17 6 0 0.875433 -0.674383 -1.589894 18 6 0 1.712123 -1.136395 -0.437375 19 1 0 0.380844 1.380390 -2.257340 20 1 0 0.380775 -1.380365 -2.257357 21 8 0 2.026638 -2.223271 0.010341 22 8 0 2.026740 2.223186 0.010375 23 8 0 2.210479 -0.000049 0.230697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521781 0.000000 3 C 2.546601 1.482005 0.000000 4 C 2.896586 2.487196 1.342174 0.000000 5 C 2.487196 2.896586 2.425552 1.448345 0.000000 6 C 1.482005 2.546602 2.818302 2.425552 1.342174 7 H 1.125613 2.168264 3.295683 3.685087 3.211078 8 H 2.168268 1.125614 2.121507 3.211004 3.684967 9 H 3.527613 2.191658 1.101372 2.133650 3.438668 10 H 3.995859 3.495615 2.138526 1.100687 2.185918 11 H 3.495615 3.995860 3.393185 2.185918 1.100687 12 H 2.191658 3.527614 3.919617 3.438668 2.133650 13 H 2.167297 1.125482 2.120098 3.207160 3.681170 14 H 1.125483 2.167300 3.293571 3.681048 3.207085 15 C 4.484727 4.854983 4.624348 4.107442 3.684971 16 C 3.825636 4.085023 4.206917 4.135839 3.892479 17 C 4.085099 3.825562 3.727855 3.892505 4.135790 18 C 4.855041 4.484677 3.870311 3.685001 4.107377 19 H 3.702516 4.231933 4.695679 4.733575 4.290449 20 H 4.232012 3.702435 3.777388 4.290453 4.733525 21 O 5.652109 5.017901 4.144728 4.000565 4.737521 22 O 5.017935 5.652055 5.450717 4.737595 4.000549 23 O 5.063389 5.063343 4.444853 3.856989 3.856933 6 7 8 9 10 6 C 0.000000 7 H 2.121515 0.000000 8 H 3.295579 2.256811 0.000000 9 H 3.919617 4.197902 2.508153 0.000000 10 H 3.393185 4.758852 4.133769 2.496415 0.000000 11 H 2.138526 4.133833 4.758708 4.312381 2.462622 12 H 1.101372 2.508098 4.197784 5.020887 4.312381 13 H 3.293675 2.886503 1.801338 2.504773 4.128507 14 H 2.120090 1.801338 2.886618 4.194264 4.753417 15 C 3.870263 4.176060 4.750420 5.316339 4.454538 16 C 3.727824 3.270841 3.706813 4.850070 4.731895 17 C 4.206880 3.707084 3.270590 4.092820 4.366830 18 C 4.624295 4.750675 4.175847 4.105156 3.774361 19 H 3.777377 2.886519 3.815866 5.422935 5.480084 20 H 4.695649 3.816132 2.886295 3.942928 4.819990 21 O 5.450664 5.689825 4.726214 4.083103 3.807839 22 O 4.144680 4.726378 5.689574 6.244756 5.044803 23 O 4.444795 4.971798 4.971569 4.914669 3.881703 11 12 13 14 15 11 H 0.000000 12 H 2.496415 0.000000 13 H 4.753562 4.194383 0.000000 14 H 4.128442 2.504828 2.254248 0.000000 15 C 3.774271 4.105045 5.977153 5.532066 0.000000 16 C 4.366757 4.092740 5.184554 4.882660 1.497266 17 C 4.731796 4.849994 4.882529 5.184662 2.303728 18 C 4.454408 5.316243 5.531993 5.977200 2.272726 19 H 4.819950 3.942873 5.258914 4.629713 2.268114 20 H 5.479990 5.422876 4.629532 5.259039 3.379169 21 O 5.044661 6.244663 5.956737 6.745859 3.403858 22 O 3.807771 4.082983 6.745837 5.956794 1.216828 23 O 3.881573 4.914554 6.158791 6.158822 1.409242 16 17 18 19 20 16 C 0.000000 17 C 1.348758 0.000000 18 C 2.303728 1.497266 0.000000 19 H 1.090231 2.216347 3.379169 0.000000 20 H 2.216347 1.090231 2.268114 2.760755 0.000000 21 O 3.504607 2.507006 1.216828 4.564799 2.926057 22 O 2.507006 3.504607 3.403858 2.926056 4.564798 23 O 2.356190 2.356190 1.409242 3.382825 3.382825 21 22 23 21 O 0.000000 22 O 4.446457 0.000000 23 O 2.241667 2.241667 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): 1.1188246 0.6029927 0.5134967 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 441.5361038962 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.927005756935E-01 A.U. after 11 cycles Convg = 0.3907D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.25D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.35D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.99D-03 Max=3.67D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.34D-04 Max=8.31D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.28D-04 Max=1.60D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.37D-05 Max=1.51D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.01D-06 Max=3.57D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.50D-07 Max=7.90D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.03D-07 Max=8.08D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.13D-08 Max=7.61D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000274904 0.000001441 0.000118112 2 6 -0.000274506 -0.000001471 0.000117844 3 6 -0.000386630 0.000003833 0.000197991 4 6 -0.000494046 -0.000002287 0.000268603 5 6 -0.000493895 0.000002317 0.000268495 6 6 -0.000386523 -0.000003811 0.000197928 7 1 -0.000015864 -0.000000290 0.000015299 8 1 -0.000015759 0.000000345 0.000015329 9 1 -0.000031979 0.000000247 0.000016105 10 1 -0.000049655 0.000000655 0.000025833 11 1 -0.000049612 -0.000000645 0.000025816 12 1 -0.000031953 -0.000000245 0.000016087 13 1 -0.000021290 0.000000596 0.000000767 14 1 -0.000021373 -0.000000632 0.000000876 15 6 0.000297463 -0.000002318 -0.000148880 16 6 0.000482442 0.000001939 -0.000273493 17 6 0.000482416 -0.000001949 -0.000273480 18 6 0.000297437 0.000002306 -0.000148870 19 1 0.000052326 -0.000002106 -0.000027085 20 1 0.000052321 0.000002104 -0.000027084 21 8 0.000323042 0.000001990 -0.000147988 22 8 0.000323095 -0.000002008 -0.000148005 23 8 0.000237447 -0.000000009 -0.000090199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000494046 RMS 0.000184917 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 13.71723 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.763658 0.760973 -0.388471 2 6 0 -2.763631 -0.760802 -0.388563 3 6 0 -1.989648 -1.409106 0.696319 4 6 0 -1.321906 -0.724178 1.637807 5 6 0 -1.321821 0.724158 1.637815 6 6 0 -1.989523 1.409174 0.696363 7 1 0 -2.361519 1.128590 -1.373402 8 1 0 -2.361303 -1.128292 -1.373466 9 1 0 -2.000001 -2.510391 0.688041 10 1 0 -0.757938 -1.231355 2.435426 11 1 0 -0.757758 1.231260 2.435414 12 1 0 -1.999752 2.510460 0.688100 13 1 0 -3.825974 -1.127018 -0.324971 14 1 0 -3.826003 1.127147 -0.324647 15 6 0 1.719736 1.136327 -0.441035 16 6 0 0.887512 0.674370 -1.596808 17 6 0 0.887478 -0.674379 -1.596817 18 6 0 1.719682 -1.136392 -0.441051 19 1 0 0.395760 1.380416 -2.266346 20 1 0 0.395690 -1.380391 -2.266362 21 8 0 2.032806 -2.223279 0.007591 22 8 0 2.032910 2.223193 0.007624 23 8 0 2.215152 -0.000049 0.229154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521775 0.000000 3 C 2.546586 1.481997 0.000000 4 C 2.896571 2.487184 1.342164 0.000000 5 C 2.487184 2.896571 2.425535 1.448335 0.000000 6 C 1.481997 2.546586 2.818279 2.425535 1.342164 7 H 1.125588 2.168273 3.295745 3.685230 3.211225 8 H 2.168277 1.125589 2.121555 3.211140 3.685092 9 H 3.527587 2.191635 1.101365 2.133641 3.438648 10 H 3.995832 3.495588 2.138504 1.100675 2.185904 11 H 3.495588 3.995833 3.393160 2.185904 1.100675 12 H 2.191635 3.527587 3.919587 3.438648 2.133641 13 H 2.167269 1.125491 2.120070 3.207044 3.681054 14 H 1.125492 2.167273 3.293501 3.680914 3.206959 15 C 4.499386 4.868514 4.640295 4.127306 3.707098 16 C 3.846897 4.104926 4.228162 4.159351 3.917450 17 C 4.105012 3.846809 3.751819 3.917480 4.159297 18 C 4.868582 4.499324 3.889359 3.707133 4.127235 19 H 3.727203 4.253544 4.716883 4.756270 4.315464 20 H 4.253633 3.727107 3.803701 4.315471 4.756214 21 O 5.662923 5.030068 4.161414 4.019827 4.753792 22 O 5.030114 5.662861 5.463411 4.753870 4.019807 23 O 5.074363 5.074307 4.459151 3.875493 3.875433 6 7 8 9 10 6 C 0.000000 7 H 2.121564 0.000000 8 H 3.295625 2.256882 0.000000 9 H 3.919587 4.197907 2.508097 0.000000 10 H 3.393160 4.758989 4.133891 2.496399 0.000000 11 H 2.138504 4.133965 4.758824 4.312358 2.462615 12 H 1.101365 2.508033 4.197772 5.020851 4.312358 13 H 3.293621 2.886452 1.801279 2.504813 4.128380 14 H 2.120061 1.801278 2.886584 4.194222 4.753268 15 C 3.889309 4.186408 4.759497 5.330086 4.474239 16 C 3.751786 3.288225 3.722132 4.868364 4.753756 17 C 4.228120 3.722444 3.287932 4.114493 4.390512 18 C 4.640239 4.759792 4.186156 4.122956 3.797596 19 H 3.803688 2.909184 3.833046 5.441181 5.500820 20 H 4.716848 3.833349 2.908922 3.967964 4.843540 21 O 5.463356 5.696688 4.734397 4.099876 3.829693 22 O 4.161365 4.734595 5.696399 6.255730 5.061319 23 O 4.459090 4.978748 4.978480 4.927465 3.901668 11 12 13 14 15 11 H 0.000000 12 H 2.496399 0.000000 13 H 4.753435 4.194359 0.000000 14 H 4.128305 2.504876 2.254164 0.000000 15 C 3.797492 4.122836 5.990918 5.546968 0.000000 16 C 4.390427 4.114404 5.203798 4.903123 1.497269 17 C 4.753645 4.868279 4.902969 5.203922 2.303724 18 C 4.474096 5.329982 5.546878 5.990974 2.272720 19 H 4.843490 3.967900 5.280075 4.653775 2.268094 20 H 5.500715 5.441113 4.653562 5.280217 3.379170 21 O 5.061167 6.255630 5.969731 6.757320 3.403855 22 O 3.829611 4.099748 6.757296 5.969805 1.216819 23 O 3.901525 4.927342 6.170277 6.170317 1.409234 16 17 18 19 20 16 C 0.000000 17 C 1.348749 0.000000 18 C 2.303724 1.497269 0.000000 19 H 1.090230 2.216357 3.379170 0.000000 20 H 2.216356 1.090230 2.268094 2.760807 0.000000 21 O 3.504592 2.506989 1.216819 4.564792 2.926000 22 O 2.506988 3.504592 3.403856 2.925999 4.564791 23 O 2.356185 2.356185 1.409235 3.382808 3.382808 21 22 23 21 O 0.000000 22 O 4.446471 0.000000 23 O 2.241671 2.241672 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): 1.1173669 0.5982865 0.5103838 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 441.0289295108 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.928143023900E-01 A.U. after 11 cycles Convg = 0.3623D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.26D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.36D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.99D-03 Max=3.70D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.32D-04 Max=8.35D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.28D-04 Max=1.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.39D-05 Max=1.50D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.02D-06 Max=3.86D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.52D-07 Max=7.91D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.03D-07 Max=8.14D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.12D-08 Max=7.65D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=1.03D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.58 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000268936 0.000001203 0.000114084 2 6 -0.000268478 -0.000001239 0.000113776 3 6 -0.000364922 0.000003324 0.000182410 4 6 -0.000458404 -0.000001983 0.000243422 5 6 -0.000458228 0.000002011 0.000243294 6 6 -0.000364794 -0.000003302 0.000182333 7 1 -0.000016371 -0.000000219 0.000014142 8 1 -0.000016251 0.000000282 0.000014177 9 1 -0.000030168 0.000000208 0.000014834 10 1 -0.000045553 0.000000561 0.000023259 11 1 -0.000045504 -0.000000550 0.000023241 12 1 -0.000030137 -0.000000207 0.000014813 13 1 -0.000021034 0.000000512 0.000001746 14 1 -0.000021129 -0.000000554 0.000001871 15 6 0.000281673 -0.000002166 -0.000137785 16 6 0.000451889 0.000001859 -0.000251067 17 6 0.000451860 -0.000001866 -0.000251052 18 6 0.000281641 0.000002154 -0.000137773 19 1 0.000048873 -0.000002025 -0.000024697 20 1 0.000048866 0.000002023 -0.000024695 21 8 0.000307824 0.000001960 -0.000137369 22 8 0.000307885 -0.000001978 -0.000137388 23 8 0.000229400 -0.000000008 -0.000085577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000458404 RMS 0.000173430 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 13.97607 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.771052 0.760969 -0.385389 2 6 0 -2.771011 -0.760799 -0.385489 3 6 0 -1.999501 -1.409094 0.701146 4 6 0 -1.334095 -0.724173 1.644279 5 6 0 -1.334005 0.724154 1.644283 6 6 0 -1.999373 1.409163 0.701187 7 1 0 -2.366876 1.128635 -1.369439 8 1 0 -2.366612 -1.128319 -1.369504 9 1 0 -2.009689 -2.510373 0.692727 10 1 0 -0.771993 -1.231351 2.443196 11 1 0 -0.771798 1.231258 2.443174 12 1 0 -2.009429 2.510443 0.692777 13 1 0 -3.833511 -1.126986 -0.324231 14 1 0 -3.833559 1.127095 -0.323864 15 6 0 1.727377 1.136324 -0.444662 16 6 0 0.899555 0.674366 -1.603595 17 6 0 0.899520 -0.674375 -1.603603 18 6 0 1.727322 -1.136390 -0.444677 19 1 0 0.410625 1.380441 -2.275163 20 1 0 0.410552 -1.380417 -2.275178 21 8 0 2.039078 -2.223286 0.004872 22 8 0 2.039183 2.223199 0.004904 23 8 0 2.219965 -0.000049 0.227598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521769 0.000000 3 C 2.546571 1.481989 0.000000 4 C 2.896557 2.487173 1.342156 0.000000 5 C 2.487172 2.896558 2.425518 1.448326 0.000000 6 C 1.481989 2.546571 2.818257 2.425518 1.342156 7 H 1.125563 2.168281 3.295809 3.685380 3.211378 8 H 2.168286 1.125564 2.121603 3.211279 3.685220 9 H 3.527561 2.191613 1.101358 2.133633 3.438629 10 H 3.995806 3.495562 2.138482 1.100662 2.185891 11 H 3.495562 3.995807 3.393136 2.185891 1.100662 12 H 2.191613 3.527562 3.919559 3.438629 2.133633 13 H 2.167241 1.125500 2.120041 3.206925 3.680936 14 H 1.125502 2.167245 3.293428 3.680774 3.206826 15 C 4.514451 4.882425 4.656356 4.147015 3.729026 16 C 3.868447 4.125110 4.249372 4.182558 3.942078 17 C 4.125210 3.868342 3.775713 3.942114 4.182497 18 C 4.882505 4.514373 3.908515 3.729066 4.146938 19 H 3.752074 4.275346 4.737999 4.778648 4.340104 20 H 4.275447 3.751959 3.829842 4.340115 4.778585 21 O 5.674102 5.042639 4.178257 4.038972 4.769985 22 O 5.042698 5.674030 5.476247 4.770069 4.038948 23 O 5.085780 5.085711 4.473651 3.893929 3.893863 6 7 8 9 10 6 C 0.000000 7 H 2.121614 0.000000 8 H 3.295670 2.256953 0.000000 9 H 3.919559 4.197915 2.508040 0.000000 10 H 3.393136 4.759136 4.134019 2.496384 0.000000 11 H 2.138482 4.134104 4.758944 4.312336 2.462609 12 H 1.101358 2.507967 4.197758 5.020817 4.312336 13 H 3.293568 2.886399 1.801219 2.504854 4.128249 14 H 2.120030 1.801219 2.886553 4.194179 4.753112 15 C 3.908462 4.197401 4.769139 5.343942 4.493602 16 C 3.775676 3.306170 3.737956 4.886651 4.775181 17 C 4.249326 3.738318 3.305826 4.136124 4.413702 18 C 4.656296 4.769483 4.197101 4.140865 3.820393 19 H 3.829827 2.932278 3.850602 5.459370 5.521137 20 H 4.737958 3.850949 2.931968 3.992847 4.866589 21 O 5.476187 5.704080 4.743202 4.116805 3.851166 22 O 4.178205 4.743442 5.703744 6.266831 5.077588 23 O 4.473587 4.986338 4.986022 4.940450 3.921325 11 12 13 14 15 11 H 0.000000 12 H 2.496384 0.000000 13 H 4.753307 4.194338 0.000000 14 H 4.128162 2.504927 2.254081 0.000000 15 C 3.820273 4.140735 6.005043 5.562255 0.000000 16 C 4.413603 4.136024 5.223366 4.923925 1.497272 17 C 4.775055 4.886554 4.923742 5.223511 2.303720 18 C 4.493444 5.343828 5.562145 6.005110 2.272714 19 H 4.866527 3.992772 5.301510 4.678124 2.268075 20 H 5.521019 5.459291 4.677873 5.301672 3.379172 21 O 5.077422 6.266723 5.983100 6.769120 3.403854 22 O 3.851068 4.116665 6.769092 5.983195 1.216811 23 O 3.921166 4.940317 6.182158 6.182210 1.409227 16 17 18 19 20 16 C 0.000000 17 C 1.348741 0.000000 18 C 2.303720 1.497272 0.000000 19 H 1.090228 2.216366 3.379172 0.000000 20 H 2.216366 1.090228 2.268075 2.760858 0.000000 21 O 3.504578 2.506972 1.216811 4.564785 2.925944 22 O 2.506972 3.504578 3.403854 2.925944 4.564785 23 O 2.356181 2.356181 1.409227 3.382792 3.382792 21 22 23 21 O 0.000000 22 O 4.446485 0.000000 23 O 2.241675 2.241675 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): 1.1159983 0.5936002 0.5072521 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 440.5236233867 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.929208580548E-01 A.U. after 11 cycles Convg = 0.3492D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.28D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.38D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=3.72D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.30D-04 Max=8.39D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.27D-04 Max=1.63D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.40D-05 Max=1.61D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.02D-06 Max=4.23D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.53D-07 Max=7.92D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.03D-07 Max=8.17D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.12D-08 Max=7.69D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=1.03D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000263610 0.000000964 0.000110431 2 6 -0.000263080 -0.000001006 0.000110077 3 6 -0.000344461 0.000002793 0.000167758 4 6 -0.000424339 -0.000001660 0.000219619 5 6 -0.000424133 0.000001688 0.000219471 6 6 -0.000344308 -0.000002771 0.000167666 7 1 -0.000016874 -0.000000148 0.000013030 8 1 -0.000016735 0.000000219 0.000013069 9 1 -0.000028466 0.000000170 0.000013645 10 1 -0.000041609 0.000000463 0.000020841 11 1 -0.000041553 -0.000000452 0.000020820 12 1 -0.000028431 -0.000000169 0.000013621 13 1 -0.000020845 0.000000427 0.000002695 14 1 -0.000020952 -0.000000475 0.000002840 15 6 0.000266738 -0.000002026 -0.000127336 16 6 0.000423534 0.000001786 -0.000230423 17 6 0.000423504 -0.000001790 -0.000230407 18 6 0.000266697 0.000002015 -0.000127320 19 1 0.000045675 -0.000001951 -0.000022507 20 1 0.000045668 0.000001949 -0.000022506 21 8 0.000293100 0.000001941 -0.000127135 22 8 0.000293172 -0.000001958 -0.000127157 23 8 0.000221308 -0.000000008 -0.000080792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424339 RMS 0.000162654 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 14.23490 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.778788 0.760966 -0.382198 2 6 0 -2.778730 -0.760796 -0.382309 3 6 0 -2.009425 -1.409083 0.705882 4 6 0 -1.346126 -0.724168 1.650491 5 6 0 -1.346030 0.724150 1.650490 6 6 0 -2.009292 1.409152 0.705919 7 1 0 -2.372829 1.128681 -1.365466 8 1 0 -2.372505 -1.128343 -1.365534 9 1 0 -2.019447 -2.510356 0.697323 10 1 0 -0.785698 -1.231347 2.450566 11 1 0 -0.785486 1.231256 2.450531 12 1 0 -2.019173 2.510427 0.697363 13 1 0 -3.841366 -1.126956 -0.323120 14 1 0 -3.841437 1.127042 -0.322698 15 6 0 1.735098 1.136322 -0.448233 16 6 0 0.911602 0.674362 -1.610248 17 6 0 0.911566 -0.674371 -1.610255 18 6 0 1.735042 -1.136388 -0.448248 19 1 0 0.425447 1.380466 -2.283795 20 1 0 0.425372 -1.380442 -2.283809 21 8 0 2.045449 -2.223292 0.002191 22 8 0 2.045556 2.223205 0.002223 23 8 0 2.224916 -0.000049 0.226038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521763 0.000000 3 C 2.546557 1.481981 0.000000 4 C 2.896544 2.487162 1.342148 0.000000 5 C 2.487161 2.896545 2.425502 1.448318 0.000000 6 C 1.481981 2.546557 2.818236 2.425502 1.342148 7 H 1.125537 2.168290 3.295876 3.685535 3.211535 8 H 2.168295 1.125539 2.121651 3.211420 3.685347 9 H 3.527537 2.191593 1.101352 2.133626 3.438612 10 H 3.995782 3.495537 2.138462 1.100650 2.185878 11 H 3.495537 3.995783 3.393113 2.185878 1.100650 12 H 2.191593 3.527537 3.919531 3.438611 2.133626 13 H 2.167213 1.125509 2.120012 3.206805 3.680820 14 H 1.125511 2.167218 3.293354 3.680629 3.206689 15 C 4.529947 4.896739 4.672529 4.166535 3.750717 16 C 3.890319 4.145608 4.270550 4.205430 3.966332 17 C 4.145725 3.890194 3.799537 3.966374 4.205361 18 C 4.896833 4.529851 3.927774 3.750764 4.166450 19 H 3.777166 4.297372 4.759029 4.800684 4.364342 20 H 4.297488 3.777027 3.855815 4.364359 4.800613 21 O 5.685668 5.055634 4.195250 4.057961 4.786066 22 O 5.055711 5.685584 5.489219 4.786158 4.057931 23 O 5.097661 5.097577 4.488348 3.912257 3.912183 6 7 8 9 10 6 C 0.000000 7 H 2.121664 0.000000 8 H 3.295713 2.257024 0.000000 9 H 3.919531 4.197925 2.507985 0.000000 10 H 3.393113 4.759288 4.134149 2.496370 0.000000 11 H 2.138462 4.134249 4.759064 4.312315 2.462603 12 H 1.101352 2.507899 4.197741 5.020783 4.312315 13 H 3.293518 2.886345 1.801161 2.504894 4.128116 14 H 2.119999 1.801160 2.886525 4.194134 4.752950 15 C 3.927717 4.209090 4.779388 5.357907 4.512573 16 C 3.799496 3.324727 3.754329 4.904932 4.796120 17 C 4.270497 3.754753 3.324320 4.157715 4.436350 18 C 4.672463 4.779794 4.208731 4.158883 3.842691 19 H 3.855797 2.955854 3.868574 5.477506 5.540995 20 H 4.758981 3.868977 2.955487 4.017586 4.889094 21 O 5.489154 5.712039 4.752673 4.133883 3.872195 22 O 4.195195 4.752965 5.711646 6.278058 5.093557 23 O 4.488279 4.994615 4.994239 4.953621 3.940612 11 12 13 14 15 11 H 0.000000 12 H 2.496370 0.000000 13 H 4.753179 4.194320 0.000000 14 H 4.128014 2.504980 2.253998 0.000000 15 C 3.842550 4.158739 6.019554 5.577956 0.000000 16 C 4.436233 4.157601 5.243296 4.945107 1.497275 17 C 4.795976 4.904821 4.944888 5.243466 2.303717 18 C 4.512396 5.357780 5.577820 6.019634 2.272709 19 H 4.889015 4.017497 5.323262 4.702811 2.268056 20 H 5.540859 5.477413 4.702512 5.323448 3.379175 21 O 5.093374 6.277939 5.996864 6.781277 3.403852 22 O 3.872076 4.133731 6.781244 5.996985 1.216803 23 O 3.940431 4.953476 6.194455 6.194521 1.409221 16 17 18 19 20 16 C 0.000000 17 C 1.348733 0.000000 18 C 2.303717 1.497275 0.000000 19 H 1.090227 2.216377 3.379175 0.000000 20 H 2.216376 1.090227 2.268057 2.760909 0.000000 21 O 3.504564 2.506956 1.216803 4.564780 2.925892 22 O 2.506956 3.504564 3.403852 2.925891 4.564780 23 O 2.356177 2.356177 1.409221 3.382776 3.382776 21 22 23 21 O 0.000000 22 O 4.446498 0.000000 23 O 2.241679 2.241679 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): 1.1147205 0.5889351 0.5041029 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 440.0202805562 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.930207099972E-01 A.U. after 11 cycles Convg = 0.3609D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.29D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.39D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=3.75D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.28D-04 Max=8.44D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.27D-04 Max=1.64D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.42D-05 Max=1.71D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.03D-06 Max=4.49D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.55D-07 Max=7.93D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.03D-07 Max=8.17D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.12D-08 Max=7.72D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=1.03D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000258827 0.000000728 0.000107117 2 6 -0.000258212 -0.000000776 0.000106703 3 6 -0.000325190 0.000002258 0.000154018 4 6 -0.000391895 -0.000001328 0.000197195 5 6 -0.000391652 0.000001355 0.000197021 6 6 -0.000325009 -0.000002236 0.000153907 7 1 -0.000017369 -0.000000078 0.000011969 8 1 -0.000017205 0.000000161 0.000012011 9 1 -0.000026874 0.000000131 0.000012538 10 1 -0.000037837 0.000000366 0.000018575 11 1 -0.000037770 -0.000000353 0.000018548 12 1 -0.000026830 -0.000000130 0.000012508 13 1 -0.000020704 0.000000341 0.000003608 14 1 -0.000020826 -0.000000400 0.000003776 15 6 0.000252614 -0.000001892 -0.000117510 16 6 0.000397266 0.000001720 -0.000211454 17 6 0.000397230 -0.000001721 -0.000211436 18 6 0.000252570 0.000001881 -0.000117494 19 1 0.000042722 -0.000001883 -0.000020503 20 1 0.000042714 0.000001882 -0.000020502 21 8 0.000278900 0.000001933 -0.000117327 22 8 0.000278984 -0.000001950 -0.000117354 23 8 0.000213199 -0.000000008 -0.000075915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397266 RMS 0.000152573 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 14.49373 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.786892 0.760963 -0.378888 2 6 0 -2.786813 -0.760794 -0.379014 3 6 0 -2.019417 -1.409073 0.710519 4 6 0 -1.357972 -0.724164 1.656420 5 6 0 -1.357866 0.724146 1.656413 6 6 0 -2.019279 1.409142 0.710551 7 1 0 -2.379426 1.128730 -1.361485 8 1 0 -2.379027 -1.128364 -1.361555 9 1 0 -2.029275 -2.510340 0.701825 10 1 0 -0.799005 -1.231344 2.457501 11 1 0 -0.798769 1.231254 2.457449 12 1 0 -2.028985 2.510411 0.701852 13 1 0 -3.849564 -1.126930 -0.321605 14 1 0 -3.849664 1.126986 -0.321115 15 6 0 1.742899 1.136320 -0.451745 16 6 0 0.923658 0.674359 -1.616767 17 6 0 0.923621 -0.674368 -1.616773 18 6 0 1.742841 -1.136386 -0.451759 19 1 0 0.440236 1.380491 -2.292247 20 1 0 0.440158 -1.380467 -2.292259 21 8 0 2.051915 -2.223298 -0.000442 22 8 0 2.052023 2.223211 -0.000411 23 8 0 2.229999 -0.000050 0.224483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521757 0.000000 3 C 2.546543 1.481973 0.000000 4 C 2.896532 2.487152 1.342140 0.000000 5 C 2.487151 2.896532 2.425487 1.448310 0.000000 6 C 1.481973 2.546543 2.818215 2.425487 1.342140 7 H 1.125512 2.168297 3.295945 3.685694 3.211695 8 H 2.168304 1.125515 2.121699 3.211558 3.685471 9 H 3.527513 2.191573 1.101346 2.133618 3.438594 10 H 3.995759 3.495514 2.138443 1.100639 2.185866 11 H 3.495514 3.995760 3.393092 2.185866 1.100639 12 H 2.191573 3.527514 3.919505 3.438594 2.133618 13 H 2.167185 1.125518 2.119982 3.206686 3.680706 14 H 1.125520 2.167191 3.293276 3.680480 3.206549 15 C 4.545900 4.911478 4.688806 4.185828 3.772130 16 C 3.912547 4.166448 4.291694 4.227937 3.990180 17 C 4.166586 3.912396 3.823291 3.990231 4.227857 18 C 4.911591 4.545781 3.947130 3.772186 4.185733 19 H 3.802514 4.319653 4.779975 4.822353 4.388152 20 H 4.319787 3.802347 3.881624 4.388175 4.822272 21 O 5.697639 5.069075 4.212383 4.076754 4.802000 22 O 5.069173 5.697540 5.502321 4.802101 4.076715 23 O 5.110029 5.109926 4.503234 3.930435 3.930352 6 7 8 9 10 6 C 0.000000 7 H 2.121714 0.000000 8 H 3.295751 2.257094 0.000000 9 H 3.919505 4.197939 2.507932 0.000000 10 H 3.393091 4.759447 4.134279 2.496356 0.000000 11 H 2.138444 4.134398 4.759181 4.312295 2.462597 12 H 1.101346 2.507830 4.197720 5.020751 4.312294 13 H 3.293471 2.886288 1.801105 2.504932 4.127983 14 H 2.119966 1.801104 2.886502 4.194087 4.752783 15 C 3.947068 4.221522 4.790284 5.371979 4.531095 16 C 3.823243 3.343947 3.771295 4.923209 4.816526 17 C 4.291633 3.771797 3.343461 4.179269 4.458405 18 C 4.688734 4.790766 4.221089 4.177005 3.864427 19 H 3.881601 2.979965 3.887002 5.495591 5.560351 20 H 4.779918 3.887475 2.979525 4.042185 4.911007 21 O 5.502249 5.720604 4.762851 4.151107 3.892711 22 O 4.212324 4.763208 5.720137 6.289407 5.109172 23 O 4.503160 5.003622 5.003172 4.966975 3.959460 11 12 13 14 15 11 H 0.000000 12 H 2.496357 0.000000 13 H 4.753054 4.194308 0.000000 14 H 4.127863 2.505034 2.253916 0.000000 15 C 3.864259 4.176843 6.034474 5.594097 0.000000 16 C 4.458264 4.179136 5.263624 4.966708 1.497277 17 C 4.816359 4.923080 4.966445 5.263826 2.303714 18 C 4.530893 5.371835 5.593928 6.034570 2.272705 19 H 4.910908 4.042078 5.345369 4.727882 2.268038 20 H 5.560194 5.495480 4.727523 5.345588 3.379178 21 O 5.108968 6.289273 6.011042 6.793811 3.403850 22 O 3.892566 4.150938 6.793772 6.011196 1.216796 23 O 3.959253 4.966814 6.207186 6.207269 1.409215 16 17 18 19 20 16 C 0.000000 17 C 1.348726 0.000000 18 C 2.303714 1.497277 0.000000 19 H 1.090226 2.216387 3.379178 0.000000 20 H 2.216387 1.090226 2.268039 2.760958 0.000000 21 O 3.504552 2.506942 1.216796 4.564775 2.925842 22 O 2.506942 3.504552 3.403850 2.925841 4.564775 23 O 2.356173 2.356173 1.409215 3.382761 3.382761 21 22 23 21 O 0.000000 22 O 4.446509 0.000000 23 O 2.241682 2.241682 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): 1.1135349 0.5842927 0.5009378 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 439.5190501888 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.931143129823E-01 A.U. after 11 cycles Convg = 0.3444D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.29D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.40D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=3.78D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.26D-04 Max=8.48D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.27D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.43D-05 Max=1.77D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.04D-06 Max=4.66D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.57D-07 Max=8.21D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.18D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.12D-08 Max=7.85D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.03D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000254493 0.000000505 0.000104107 2 6 -0.000253767 -0.000000558 0.000103622 3 6 -0.000307064 0.000001735 0.000141168 4 6 -0.000361106 -0.000000997 0.000176140 5 6 -0.000360816 0.000001026 0.000175930 6 6 -0.000306845 -0.000001714 0.000141031 7 1 -0.000017849 -0.000000013 0.000010970 8 1 -0.000017656 0.000000108 0.000011014 9 1 -0.000025380 0.000000093 0.000011504 10 1 -0.000034247 0.000000272 0.000016450 11 1 -0.000034168 -0.000000258 0.000016417 12 1 -0.000025328 -0.000000093 0.000011468 13 1 -0.000020590 0.000000258 0.000004477 14 1 -0.000020728 -0.000000328 0.000004675 15 6 0.000239270 -0.000001767 -0.000108299 16 6 0.000372956 0.000001662 -0.000194048 17 6 0.000372916 -0.000001659 -0.000194028 18 6 0.000239221 0.000001757 -0.000108282 19 1 0.000039999 -0.000001822 -0.000018672 20 1 0.000039990 0.000001820 -0.000018671 21 8 0.000265242 0.000001932 -0.000107975 22 8 0.000265341 -0.000001948 -0.000108007 23 8 0.000205102 -0.000000009 -0.000070991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000372956 RMS 0.000143167 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 14.75256 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.795387 0.760960 -0.375452 2 6 0 -2.795281 -0.760791 -0.375596 3 6 0 -2.029475 -1.409063 0.715050 4 6 0 -1.369602 -0.724159 1.662043 5 6 0 -1.369486 0.724143 1.662028 6 6 0 -2.029329 1.409132 0.715076 7 1 0 -2.386711 1.128781 -1.357498 8 1 0 -2.386218 -1.128380 -1.357570 9 1 0 -2.039175 -2.510324 0.706227 10 1 0 -0.811864 -1.231340 2.463965 11 1 0 -0.811598 1.231252 2.463892 12 1 0 -2.038862 2.510395 0.706237 13 1 0 -3.858127 -1.126908 -0.319657 14 1 0 -3.858263 1.126928 -0.319081 15 6 0 1.750778 1.136318 -0.455191 16 6 0 0.935728 0.674355 -1.623151 17 6 0 0.935690 -0.674364 -1.623158 18 6 0 1.750718 -1.136384 -0.455205 19 1 0 0.454998 1.380515 -2.300520 20 1 0 0.454917 -1.380490 -2.300532 21 8 0 2.058470 -2.223303 -0.003020 22 8 0 2.058581 2.223216 -0.002990 23 8 0 2.235210 -0.000050 0.222942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521751 0.000000 3 C 2.546530 1.481966 0.000000 4 C 2.896520 2.487142 1.342133 0.000000 5 C 2.487142 2.896521 2.425473 1.448302 0.000000 6 C 1.481966 2.546530 2.818195 2.425473 1.342133 7 H 1.125487 2.168305 3.296016 3.685855 3.211856 8 H 2.168313 1.125490 2.121745 3.211693 3.685588 9 H 3.527490 2.191553 1.101340 2.133612 3.438578 10 H 3.995736 3.495492 2.138426 1.100628 2.185854 11 H 3.495492 3.995738 3.393071 2.185855 1.100628 12 H 2.191553 3.527491 3.919479 3.438578 2.133612 13 H 2.167158 1.125527 2.119952 3.206571 3.680598 14 H 1.125529 2.167166 3.293196 3.680327 3.206406 15 C 4.562331 4.926663 4.705182 4.204857 3.793224 16 C 3.935158 4.187657 4.312800 4.250046 4.013589 17 C 4.187822 3.934975 3.846972 4.013651 4.249953 18 C 4.926798 4.562183 3.966574 3.793292 4.204748 19 H 3.828151 4.342216 4.800835 4.843628 4.411503 20 H 4.342374 3.827949 3.907269 4.411534 4.843532 21 O 5.710031 5.082977 4.229646 4.095307 4.817749 22 O 5.083102 5.709913 5.515544 4.817862 4.095259 23 O 5.122901 5.122774 4.518298 3.948419 3.948323 6 7 8 9 10 6 C 0.000000 7 H 2.121763 0.000000 8 H 3.295785 2.257161 0.000000 9 H 3.919479 4.197956 2.507882 0.000000 10 H 3.393071 4.759611 4.134407 2.496344 0.000000 11 H 2.138426 4.134549 4.759292 4.312275 2.462592 12 H 1.101340 2.507760 4.197695 5.020720 4.312275 13 H 3.293429 2.886228 1.801050 2.504968 4.127853 14 H 2.119934 1.801049 2.886484 4.194037 4.752612 15 C 3.966504 4.234741 4.801862 5.386152 4.549110 16 C 3.846916 3.363878 3.788894 4.941481 4.836349 17 C 4.312729 3.789493 3.363293 4.200786 4.479814 18 C 4.705100 4.802440 4.234214 4.195226 3.885536 19 H 3.907239 3.004659 3.905921 5.513625 5.579162 20 H 4.800766 3.906483 3.004128 4.066647 4.932282 21 O 5.515464 5.729809 4.773774 4.168465 3.912649 22 O 4.229581 4.774212 5.729252 6.300872 5.124380 23 O 4.518216 5.013402 5.012858 4.980502 3.977803 11 12 13 14 15 11 H 0.000000 12 H 2.496344 0.000000 13 H 4.752935 4.194301 0.000000 14 H 4.127709 2.505091 2.253837 0.000000 15 C 3.885335 4.195041 6.049824 5.610700 0.000000 16 C 4.479643 4.200628 5.284382 4.988765 1.497280 17 C 4.836152 4.941329 4.988445 5.284624 2.303711 18 C 4.548878 5.385988 5.610490 6.049940 2.272702 19 H 4.932157 4.066517 5.367871 4.753381 2.268021 20 H 5.578977 5.513491 4.752948 5.368129 3.379181 21 O 5.124148 6.300720 6.025650 6.806737 3.403849 22 O 3.912471 4.168275 6.806691 6.025845 1.216789 23 O 3.977562 4.980321 6.220367 6.220472 1.409209 16 17 18 19 20 16 C 0.000000 17 C 1.348720 0.000000 18 C 2.303711 1.497280 0.000000 19 H 1.090226 2.216397 3.379181 0.000000 20 H 2.216397 1.090226 2.268021 2.761005 0.000000 21 O 3.504540 2.506929 1.216789 4.564771 2.925795 22 O 2.506929 3.504540 3.403849 2.925794 4.564771 23 O 2.356170 2.356170 1.409209 3.382747 3.382747 21 22 23 21 O 0.000000 22 O 4.446519 0.000000 23 O 2.241685 2.241685 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): 1.1124427 0.5796755 0.4977589 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 439.0201396916 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.932021066058E-01 A.U. after 11 cycles Convg = 0.3464D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.30D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.41D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=3.82D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.25D-04 Max=8.52D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.26D-04 Max=1.66D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.44D-05 Max=1.81D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.05D-06 Max=4.77D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.59D-07 Max=8.42D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.17D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.12D-08 Max=7.96D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.03D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000250504 0.000000303 0.000101369 2 6 -0.000249648 -0.000000362 0.000100794 3 6 -0.000290029 0.000001246 0.000129185 4 6 -0.000331990 -0.000000681 0.000156424 5 6 -0.000331644 0.000000710 0.000156174 6 6 -0.000289760 -0.000001225 0.000129012 7 1 -0.000018312 0.000000047 0.000010045 8 1 -0.000018080 0.000000063 0.000010089 9 1 -0.000023980 0.000000058 0.000010544 10 1 -0.000030851 0.000000184 0.000014456 11 1 -0.000030760 -0.000000170 0.000014416 12 1 -0.000023918 -0.000000059 0.000010500 13 1 -0.000020481 0.000000180 0.000005295 14 1 -0.000020636 -0.000000266 0.000005530 15 6 0.000226672 -0.000001648 -0.000099686 16 6 0.000350472 0.000001610 -0.000178096 17 6 0.000350424 -0.000001604 -0.000178072 18 6 0.000226615 0.000001639 -0.000099665 19 1 0.000037488 -0.000001766 -0.000017001 20 1 0.000037478 0.000001764 -0.000017000 21 8 0.000252140 0.000001940 -0.000099098 22 8 0.000252257 -0.000001956 -0.000099135 23 8 0.000197046 -0.000000009 -0.000066081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350472 RMS 0.000134410 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 15.01139 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.804293 0.760957 -0.371879 2 6 0 -2.804154 -0.760789 -0.372046 3 6 0 -2.039593 -1.409053 0.719468 4 6 0 -1.380987 -0.724155 1.667338 5 6 0 -1.380858 0.724140 1.667314 6 6 0 -2.039438 1.409123 0.719486 7 1 0 -2.394728 1.128835 -1.353505 8 1 0 -2.394115 -1.128390 -1.353581 9 1 0 -2.049142 -2.510309 0.710525 10 1 0 -0.824227 -1.231336 2.469925 11 1 0 -0.823924 1.231250 2.469825 12 1 0 -2.048801 2.510381 0.710513 13 1 0 -3.867072 -1.126893 -0.317247 14 1 0 -3.867254 1.126866 -0.316562 15 6 0 1.758730 1.136316 -0.458565 16 6 0 0.947814 0.674353 -1.629402 17 6 0 0.947774 -0.674361 -1.629407 18 6 0 1.758668 -1.136383 -0.458578 19 1 0 0.469738 1.380538 -2.308619 20 1 0 0.469652 -1.380513 -2.308628 21 8 0 2.065108 -2.223308 -0.005534 22 8 0 2.065223 2.223220 -0.005505 23 8 0 2.240540 -0.000050 0.221426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521745 0.000000 3 C 2.546516 1.481959 0.000000 4 C 2.896509 2.487134 1.342127 0.000000 5 C 2.487133 2.896510 2.425460 1.448295 0.000000 6 C 1.481959 2.546517 2.818175 2.425459 1.342127 7 H 1.125463 2.168311 3.296091 3.686019 3.212017 8 H 2.168321 1.125466 2.121790 3.211820 3.685697 9 H 3.527468 2.191535 1.101334 2.133605 3.438562 10 H 3.995716 3.495472 2.138410 1.100618 2.185843 11 H 3.495471 3.995717 3.393051 2.185843 1.100618 12 H 2.191535 3.527469 3.919454 3.438562 2.133605 13 H 2.167132 1.125536 2.119923 3.206462 3.680498 14 H 1.125538 2.167141 3.293112 3.680171 3.206262 15 C 4.579257 4.942308 4.721645 4.223582 3.813956 16 C 3.958178 4.209257 4.333863 4.271725 4.036524 17 C 4.209456 3.957953 3.870575 4.036600 4.271616 18 C 4.942472 4.579073 3.986093 3.814039 4.223457 19 H 3.854105 4.365085 4.821605 4.864479 4.434366 20 H 4.365273 3.853858 3.932747 4.434409 4.864367 21 O 5.722859 5.097353 4.247024 4.113580 4.833275 22 O 5.097512 5.722717 5.528879 4.833403 4.113518 23 O 5.136290 5.136133 4.533527 3.966163 3.966051 6 7 8 9 10 6 C 0.000000 7 H 2.121812 0.000000 8 H 3.295812 2.257225 0.000000 9 H 3.919454 4.197978 2.507836 0.000000 10 H 3.393051 4.759779 4.134531 2.496332 0.000000 11 H 2.138410 4.134702 4.759394 4.312257 2.462586 12 H 1.101334 2.507688 4.197663 5.020690 4.312257 13 H 3.293394 2.886164 1.800998 2.505000 4.127728 14 H 2.119901 1.800997 2.886473 4.193982 4.752435 15 C 3.986014 4.248787 4.814153 5.400420 4.566563 16 C 3.870508 3.384562 3.807157 4.959745 4.855539 17 C 4.333779 3.807881 3.383851 4.222262 4.500526 18 C 4.721551 4.814853 4.248142 4.213537 3.905956 19 H 3.932709 3.029977 3.925363 5.531608 5.597385 20 H 4.821522 3.926037 3.029331 4.090972 4.952872 21 O 5.528788 5.739688 4.785473 4.185949 3.931941 22 O 4.246952 4.786015 5.739015 6.312448 5.139128 23 O 4.533435 5.023992 5.023328 4.994195 3.995574 11 12 13 14 15 11 H 0.000000 12 H 2.496333 0.000000 13 H 4.752826 4.194301 0.000000 14 H 4.127554 2.505148 2.253760 0.000000 15 C 3.905712 4.213323 6.065620 5.627784 0.000000 16 C 4.500317 4.222073 5.305598 5.011307 1.497282 17 C 4.855304 4.959563 5.010918 5.305891 2.303709 18 C 4.566291 5.400229 5.627524 6.065762 2.272699 19 H 4.952714 4.090811 5.390798 4.779346 2.268005 20 H 5.597165 5.531444 4.778818 5.391107 3.379184 21 O 5.138860 6.312272 6.040700 6.820068 3.403847 22 O 3.931721 4.185730 6.820012 6.040946 1.216783 23 O 3.995289 4.993987 6.234009 6.234141 1.409204 16 17 18 19 20 16 C 0.000000 17 C 1.348714 0.000000 18 C 2.303709 1.497282 0.000000 19 H 1.090225 2.216407 3.379184 0.000000 20 H 2.216407 1.090225 2.268005 2.761051 0.000000 21 O 3.504529 2.506917 1.216783 4.564768 2.925752 22 O 2.506917 3.504529 3.403848 2.925750 4.564768 23 O 2.356167 2.356167 1.409204 3.382734 3.382734 21 22 23 21 O 0.000000 22 O 4.446527 0.000000 23 O 2.241687 2.241687 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): 1.1114452 0.5750859 0.4945688 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 438.5238158095 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.932845126761E-01 A.U. after 11 cycles Convg = 0.3444D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.31D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.43D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=3.86D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.23D-04 Max=8.56D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.26D-04 Max=1.67D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.45D-05 Max=1.84D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.06D-06 Max=4.83D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.60D-07 Max=8.56D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.17D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.12D-08 Max=8.02D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.04D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.78 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000246764 0.000000131 0.000098870 2 6 -0.000245745 -0.000000195 0.000098184 3 6 -0.000274013 0.000000813 0.000118040 4 6 -0.000304570 -0.000000404 0.000138018 5 6 -0.000304148 0.000000435 0.000137713 6 6 -0.000273694 -0.000000793 0.000117827 7 1 -0.000018758 0.000000099 0.000009206 8 1 -0.000018475 0.000000029 0.000009248 9 1 -0.000022673 0.000000027 0.000009652 10 1 -0.000027664 0.000000108 0.000012583 11 1 -0.000027554 -0.000000094 0.000012530 12 1 -0.000022596 -0.000000028 0.000009598 13 1 -0.000020352 0.000000110 0.000006058 14 1 -0.000020524 -0.000000215 0.000006339 15 6 0.000214790 -0.000001537 -0.000091642 16 6 0.000329672 0.000001562 -0.000163484 17 6 0.000329617 -0.000001552 -0.000163457 18 6 0.000214724 0.000001529 -0.000091617 19 1 0.000035173 -0.000001714 -0.000015475 20 1 0.000035161 0.000001712 -0.000015473 21 8 0.000239596 0.000001953 -0.000090715 22 8 0.000239734 -0.000001969 -0.000090759 23 8 0.000189063 -0.000000009 -0.000061245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329672 RMS 0.000126276 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 15.27021 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.813628 0.760954 -0.368163 2 6 0 -2.813447 -0.760786 -0.368359 3 6 0 -2.049767 -1.409043 0.723767 4 6 0 -1.392101 -0.724151 1.672285 5 6 0 -1.391954 0.724137 1.672248 6 6 0 -2.049598 1.409113 0.723775 7 1 0 -2.403513 1.128894 -1.349509 8 1 0 -2.402748 -1.128391 -1.349590 9 1 0 -2.059175 -2.510295 0.714712 10 1 0 -0.836050 -1.231332 2.475350 11 1 0 -0.835699 1.231248 2.475215 12 1 0 -2.058796 2.510366 0.714672 13 1 0 -3.876416 -1.126886 -0.314353 14 1 0 -3.876656 1.126799 -0.313528 15 6 0 1.766752 1.136315 -0.461862 16 6 0 0.959917 0.674350 -1.635517 17 6 0 0.959874 -0.674358 -1.635522 18 6 0 1.766687 -1.136382 -0.461874 19 1 0 0.484459 1.380561 -2.316544 20 1 0 0.484368 -1.380534 -2.316550 21 8 0 2.071822 -2.223312 -0.007979 22 8 0 2.071941 2.223223 -0.007951 23 8 0 2.245981 -0.000050 0.219943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521740 0.000000 3 C 2.546504 1.481952 0.000000 4 C 2.896499 2.487126 1.342121 0.000000 5 C 2.487125 2.896501 2.425447 1.448288 0.000000 6 C 1.481952 2.546504 2.818156 2.425447 1.342121 7 H 1.125439 2.168316 3.296169 3.686186 3.212179 8 H 2.168328 1.125443 2.121832 3.211938 3.685793 9 H 3.527447 2.191517 1.101329 2.133599 3.438547 10 H 3.995696 3.495453 2.138395 1.100608 2.185832 11 H 3.495452 3.995698 3.393033 2.185833 1.100608 12 H 2.191517 3.527448 3.919430 3.438547 2.133599 13 H 2.167107 1.125544 2.119895 3.206361 3.680411 14 H 1.125547 2.167118 3.293023 3.680012 3.206118 15 C 4.596690 4.958423 4.738183 4.241965 3.834284 16 C 3.981624 4.231262 4.354876 4.292942 4.058951 17 C 4.231506 3.981347 3.894091 4.059046 4.292811 18 C 4.958625 4.596461 4.005673 3.834386 4.241818 19 H 3.880397 4.388277 4.842281 4.884879 4.456711 20 H 4.388504 3.880093 3.958053 4.456768 4.884745 21 O 5.736131 5.112212 4.264502 4.131529 4.848542 22 O 5.112414 5.735959 5.542314 4.848690 4.131451 23 O 5.150208 5.150012 4.548906 3.983624 3.983491 6 7 8 9 10 6 C 0.000000 7 H 2.121858 0.000000 8 H 3.295828 2.257285 0.000000 9 H 3.919430 4.198008 2.507796 0.000000 10 H 3.393032 4.759953 4.134647 2.496322 0.000000 11 H 2.138395 4.134856 4.759483 4.312239 2.462580 12 H 1.101329 2.507616 4.197622 5.020661 4.312239 13 H 3.293367 2.886094 1.800949 2.505027 4.127611 14 H 2.119868 1.800948 2.886471 4.193920 4.752253 15 C 4.005582 4.263693 4.827182 5.414777 4.583399 16 C 3.894010 3.406034 3.826113 4.977997 4.874049 17 C 4.354774 3.826995 3.405162 4.243692 4.520490 18 C 4.738074 4.828037 4.262897 4.231928 3.925627 19 H 3.958004 3.055957 3.945352 5.549535 5.614978 20 H 4.842179 3.946169 3.055164 4.115157 4.972733 21 O 5.542209 5.750270 4.797973 4.203544 3.950527 22 O 4.264421 4.798648 5.749448 6.324124 5.153363 23 O 4.548801 5.035422 5.034606 5.008042 4.012709 11 12 13 14 15 11 H 0.000000 12 H 2.496323 0.000000 13 H 4.752731 4.194310 0.000000 14 H 4.127399 2.505208 2.253686 0.000000 15 C 3.925326 4.231675 6.081874 5.645366 0.000000 16 C 4.520232 4.243462 5.327292 5.034362 1.497285 17 C 4.873764 4.977776 5.033882 5.327651 2.303707 18 C 4.583075 5.414551 5.645039 6.082049 2.272697 19 H 4.972531 4.114958 5.414175 4.805808 2.267989 20 H 5.614713 5.549333 4.805161 5.414550 3.379187 21 O 5.153049 6.323918 6.056199 6.833813 3.403846 22 O 3.950253 4.203288 6.833745 6.056512 1.216776 23 O 4.012368 5.007799 6.248117 6.248285 1.409200 16 17 18 19 20 16 C 0.000000 17 C 1.348709 0.000000 18 C 2.303707 1.497285 0.000000 19 H 1.090225 2.216417 3.379188 0.000000 20 H 2.216417 1.090225 2.267990 2.761095 0.000000 21 O 3.504520 2.506907 1.216776 4.564766 2.925711 22 O 2.506906 3.504520 3.403846 2.925710 4.564766 23 O 2.356164 2.356164 1.409200 3.382722 3.382722 21 22 23 21 O 0.000000 22 O 4.446535 0.000000 23 O 2.241689 2.241689 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): 1.1105432 0.5705274 0.4913706 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 438.0304016960 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.933619325920E-01 A.U. after 11 cycles Convg = 0.3443D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.31D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.44D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=3.89D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.22D-04 Max=8.60D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.25D-04 Max=1.67D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.46D-05 Max=1.86D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.07D-06 Max=4.88D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.62D-07 Max=8.67D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.17D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.11D-08 Max=8.06D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.04D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000243176 0.000000004 0.000096584 2 6 -0.000241950 -0.000000066 0.000095756 3 6 -0.000258972 0.000000458 0.000107715 4 6 -0.000278843 -0.000000171 0.000120874 5 6 -0.000278331 0.000000205 0.000120505 6 6 -0.000258580 -0.000000440 0.000107438 7 1 -0.000019182 0.000000139 0.000008469 8 1 -0.000018837 0.000000010 0.000008501 9 1 -0.000021450 0.000000002 0.000008829 10 1 -0.000024693 0.000000047 0.000010816 11 1 -0.000024565 -0.000000033 0.000010747 12 1 -0.000021358 -0.000000004 0.000008763 13 1 -0.000020181 0.000000048 0.000006757 14 1 -0.000020368 -0.000000179 0.000007094 15 6 0.000203580 -0.000001431 -0.000084156 16 6 0.000310408 0.000001520 -0.000150099 17 6 0.000310348 -0.000001505 -0.000150070 18 6 0.000203498 0.000001424 -0.000084125 19 1 0.000033034 -0.000001667 -0.000014082 20 1 0.000033021 0.000001664 -0.000014080 21 8 0.000227620 0.000001972 -0.000082832 22 8 0.000227779 -0.000001988 -0.000082883 23 8 0.000181197 -0.000000009 -0.000056521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310408 RMS 0.000118731 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 15.52904 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.823406 0.760950 -0.364298 2 6 0 -2.823170 -0.760784 -0.364530 3 6 0 -2.059989 -1.409034 0.727940 4 6 0 -1.402915 -0.724147 1.676865 5 6 0 -1.402745 0.724135 1.676811 6 6 0 -2.059803 1.409104 0.727934 7 1 0 -2.413097 1.128957 -1.345511 8 1 0 -2.412137 -1.128382 -1.345599 9 1 0 -2.069269 -2.510280 0.718784 10 1 0 -0.847292 -1.231328 2.480213 11 1 0 -0.846877 1.231246 2.480034 12 1 0 -2.068842 2.510353 0.718707 13 1 0 -3.886167 -1.126890 -0.310957 14 1 0 -3.886482 1.126726 -0.309953 15 6 0 1.774837 1.136314 -0.465077 16 6 0 0.972034 0.674348 -1.641496 17 6 0 0.971989 -0.674356 -1.641499 18 6 0 1.774769 -1.136381 -0.465087 19 1 0 0.499161 1.380582 -2.324295 20 1 0 0.499063 -1.380555 -2.324298 21 8 0 2.078604 -2.223315 -0.010346 22 8 0 2.078729 2.223226 -0.010320 23 8 0 2.251524 -0.000051 0.218501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521735 0.000000 3 C 2.546492 1.481946 0.000000 4 C 2.896490 2.487119 1.342116 0.000000 5 C 2.487118 2.896492 2.425435 1.448282 0.000000 6 C 1.481946 2.546493 2.818138 2.425434 1.342116 7 H 1.125416 2.168319 3.296253 3.686356 3.212339 8 H 2.168334 1.125421 2.121871 3.212043 3.685872 9 H 3.527427 2.191500 1.101324 2.133593 3.438533 10 H 3.995678 3.495435 2.138381 1.100599 2.185822 11 H 3.495435 3.995681 3.393015 2.185822 1.100599 12 H 2.191500 3.527428 3.919407 3.438533 2.133593 13 H 2.167083 1.125552 2.119868 3.206272 3.680340 14 H 1.125556 2.167096 3.292928 3.679848 3.205972 15 C 4.614639 4.975014 4.754784 4.259970 3.854167 16 C 4.005509 4.253683 4.375828 4.313663 4.080835 17 C 4.253983 4.005166 3.917509 4.080955 4.313504 18 C 4.975263 4.614351 4.025298 3.854293 4.259794 19 H 3.907042 4.411803 4.862853 4.904799 4.478505 20 H 4.412079 3.906666 3.983179 4.478582 4.904637 21 O 5.749854 5.127556 4.282064 4.149116 4.863512 22 O 5.127813 5.749643 5.555836 4.863686 4.149017 23 O 5.164658 5.164413 4.564417 4.000758 4.000599 6 7 8 9 10 6 C 0.000000 7 H 2.121903 0.000000 8 H 3.295833 2.257340 0.000000 9 H 3.919407 4.198046 2.507764 0.000000 10 H 3.393015 4.760132 4.134752 2.496313 0.000000 11 H 2.138382 4.135009 4.759554 4.312223 2.462574 12 H 1.101324 2.507541 4.197571 5.020633 4.312222 13 H 3.293352 2.886015 1.800903 2.505046 4.127506 14 H 2.119835 1.800902 2.886480 4.193850 4.752065 15 C 4.025190 4.279488 4.840963 5.429211 4.599567 16 C 3.917410 3.428322 3.845777 4.996229 4.891833 17 C 4.375704 3.846863 3.427244 4.265068 4.539660 18 C 4.754655 4.842017 4.278498 4.250386 3.944492 19 H 3.983115 3.082625 3.965905 5.567403 5.631900 20 H 4.862727 3.966907 3.081644 4.139198 4.991820 21 O 5.555712 5.761578 4.811292 4.221236 3.968348 22 O 4.281969 4.812137 5.760566 6.335894 5.167039 23 O 4.564294 5.047720 5.046709 5.022030 4.029149 11 12 13 14 15 11 H 0.000000 12 H 2.496314 0.000000 13 H 4.752654 4.194331 0.000000 14 H 4.127244 2.505270 2.253616 0.000000 15 C 3.944119 4.250082 6.098592 5.663452 0.000000 16 C 4.539337 4.264786 5.349478 5.057947 1.497287 17 C 4.891485 4.995958 5.057352 5.349920 2.303706 18 C 4.599177 5.428939 5.663043 6.098810 2.272695 19 H 4.991562 4.138946 5.438019 4.832791 2.267975 20 H 5.631578 5.567152 4.831991 5.438478 3.379191 21 O 5.166665 6.335648 6.072151 6.847977 3.403845 22 O 3.968004 4.220932 6.847893 6.072547 1.216771 23 O 4.028736 5.021742 6.262695 6.262907 1.409196 16 17 18 19 20 16 C 0.000000 17 C 1.348704 0.000000 18 C 2.303706 1.497287 0.000000 19 H 1.090225 2.216426 3.379191 0.000000 20 H 2.216426 1.090225 2.267975 2.761137 0.000000 21 O 3.504511 2.506897 1.216771 4.564765 2.925675 22 O 2.506897 3.504511 3.403845 2.925673 4.564764 23 O 2.356161 2.356161 1.409196 3.382711 3.382711 21 22 23 21 O 0.000000 22 O 4.446540 0.000000 23 O 2.241690 2.241690 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): 1.1097374 0.5660035 0.4881676 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 437.5402707994 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.934347448759E-01 A.U. after 11 cycles Convg = 0.3218D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.31D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.45D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=3.93D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.20D-04 Max=8.65D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.25D-04 Max=1.68D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.47D-05 Max=1.87D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.08D-06 Max=4.91D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.64D-07 Max=8.75D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.17D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.11D-08 Max=8.08D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.04D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000239646 -0.000000071 0.000094477 2 6 -0.000238167 0.000000016 0.000093475 3 6 -0.000244834 0.000000202 0.000098175 4 6 -0.000254818 -0.000000002 0.000104955 5 6 -0.000254190 0.000000040 0.000104500 6 6 -0.000244357 -0.000000186 0.000097823 7 1 -0.000019588 0.000000166 0.000007846 8 1 -0.000019157 0.000000007 0.000007860 9 1 -0.000020304 -0.000000017 0.000008066 10 1 -0.000021949 0.000000005 0.000009140 11 1 -0.000021797 0.000000007 0.000009050 12 1 -0.000020192 0.000000013 0.000007984 13 1 -0.000019944 -0.000000003 0.000007385 14 1 -0.000020142 -0.000000165 0.000007797 15 6 0.000193002 -0.000001335 -0.000077195 16 6 0.000292536 0.000001479 -0.000137832 17 6 0.000292463 -0.000001459 -0.000137795 18 6 0.000192908 0.000001329 -0.000077161 19 1 0.000031055 -0.000001621 -0.000012809 20 1 0.000031040 0.000001619 -0.000012808 21 8 0.000216200 0.000001992 -0.000075455 22 8 0.000216388 -0.000002007 -0.000075515 23 8 0.000173491 -0.000000009 -0.000051961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292536 RMS 0.000111741 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 15.78786 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.833634 0.760947 -0.360277 2 6 0 -2.833328 -0.760783 -0.360558 3 6 0 -2.070250 -1.409025 0.731981 4 6 0 -1.413407 -0.724143 1.681062 5 6 0 -1.413206 0.724133 1.680986 6 6 0 -2.070042 1.409096 0.731957 7 1 0 -2.423508 1.129029 -1.341514 8 1 0 -2.422294 -1.128360 -1.341610 9 1 0 -2.079419 -2.510267 0.722738 10 1 0 -0.857917 -1.231323 2.484491 11 1 0 -0.857421 1.231245 2.484254 12 1 0 -2.078928 2.510339 0.722613 13 1 0 -3.896330 -1.126907 -0.307049 14 1 0 -3.896740 1.126644 -0.305811 15 6 0 1.782979 1.136313 -0.468204 16 6 0 0.984162 0.674346 -1.647336 17 6 0 0.984114 -0.674353 -1.647337 18 6 0 1.782907 -1.136381 -0.468213 19 1 0 0.513839 1.380603 -2.331870 20 1 0 0.513733 -1.380574 -2.331870 21 8 0 2.085447 -2.223317 -0.012629 22 8 0 2.085578 2.223227 -0.012606 23 8 0 2.257160 -0.000051 0.217108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521730 0.000000 3 C 2.546480 1.481940 0.000000 4 C 2.896481 2.487113 1.342111 0.000000 5 C 2.487112 2.896484 2.425423 1.448275 0.000000 6 C 1.481939 2.546481 2.818121 2.425423 1.342111 7 H 1.125395 2.168321 3.296345 3.686531 3.212500 8 H 2.168339 1.125400 2.121906 3.212132 3.685929 9 H 3.527407 2.191484 1.101319 2.133588 3.438520 10 H 3.995661 3.495420 2.138369 1.100590 2.185812 11 H 3.495419 3.995664 3.392999 2.185812 1.100590 12 H 2.191484 3.527409 3.919385 3.438519 2.133588 13 H 2.167060 1.125559 2.119844 3.206199 3.680289 14 H 1.125564 2.167077 3.292824 3.679677 3.205825 15 C 4.633105 4.992079 4.771432 4.277560 3.873565 16 C 4.029837 4.276520 4.396705 4.333860 4.102143 17 C 4.276892 4.029408 3.940817 4.102295 4.333663 18 C 4.992389 4.632741 4.044950 3.873725 4.277348 19 H 3.934047 4.435666 4.883311 4.924211 4.499719 20 H 4.436007 3.933578 4.008112 4.499822 4.924012 21 O 5.764031 5.143385 4.299690 4.166304 4.878152 22 O 5.143713 5.763768 5.569432 4.878360 4.166176 23 O 5.179641 5.179332 4.580042 4.017528 4.017334 6 7 8 9 10 6 C 0.000000 7 H 2.121947 0.000000 8 H 3.295822 2.257389 0.000000 9 H 3.919384 4.198095 2.507741 0.000000 10 H 3.392998 4.760320 4.134843 2.496305 0.000000 11 H 2.138370 4.135163 4.759600 4.312206 2.462568 12 H 1.101319 2.507463 4.197504 5.020606 4.312206 13 H 3.293352 2.885926 1.800861 2.505057 4.127414 14 H 2.119803 1.800860 2.886505 4.193768 4.751867 15 C 4.044820 4.296191 4.855502 5.443713 4.615023 16 C 3.940692 3.451446 3.866155 5.014433 4.908852 17 C 4.396552 3.867505 3.450102 4.286382 4.557993 18 C 4.771276 4.856816 4.294951 4.268898 3.962502 19 H 4.008028 3.110000 3.987027 5.585202 5.648115 20 H 4.883153 3.988270 3.108775 4.163085 5.010094 21 O 5.569284 5.773632 4.825438 4.239011 3.985355 22 O 4.299577 4.826502 5.772373 6.347747 5.180113 23 O 4.579896 5.060907 5.059641 5.036146 4.044844 11 12 13 14 15 11 H 0.000000 12 H 2.496306 0.000000 13 H 4.752601 4.194366 0.000000 14 H 4.127089 2.505336 2.253551 0.000000 15 C 3.962036 4.268527 6.115774 5.682048 0.000000 16 C 4.557587 4.286030 5.372158 5.082073 1.497289 17 C 4.908421 5.014095 5.081329 5.372710 2.303705 18 C 4.614546 5.443381 5.681531 6.116048 2.272694 19 H 5.009762 4.162765 5.462334 4.860310 2.267961 20 H 5.647717 5.584887 4.859311 5.462904 3.379195 21 O 5.179661 6.347448 6.088551 6.862562 3.403843 22 O 3.984919 4.238643 6.862457 6.089055 1.216765 23 O 4.044336 5.035798 6.277737 6.278007 1.409192 16 17 18 19 20 16 C 0.000000 17 C 1.348699 0.000000 18 C 2.303705 1.497289 0.000000 19 H 1.090225 2.216436 3.379195 0.000000 20 H 2.216435 1.090225 2.267962 2.761176 0.000000 21 O 3.504503 2.506889 1.216765 4.564764 2.925642 22 O 2.506889 3.504503 3.403844 2.925640 4.564763 23 O 2.356159 2.356159 1.409193 3.382701 3.382701 21 22 23 21 O 0.000000 22 O 4.446544 0.000000 23 O 2.241690 2.241690 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): 1.1090283 0.5615181 0.4849635 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 437.0538354645 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.935033029209E-01 A.U. after 11 cycles Convg = 0.3069D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.32D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.47D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=3.96D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.19D-04 Max=8.69D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.25D-04 Max=1.68D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.48D-05 Max=1.88D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.08D-06 Max=4.94D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.65D-07 Max=8.82D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.16D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.11D-08 Max=8.10D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.04D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000236092 -0.000000083 0.000092530 2 6 -0.000234281 0.000000047 0.000091297 3 6 -0.000231540 0.000000065 0.000089397 4 6 -0.000232475 0.000000092 0.000090203 5 6 -0.000231698 -0.000000049 0.000089642 6 6 -0.000230954 -0.000000056 0.000088936 7 1 -0.000019973 0.000000179 0.000007350 8 1 -0.000019435 0.000000022 0.000007328 9 1 -0.000019236 -0.000000026 0.000007368 10 1 -0.000019442 -0.000000016 0.000007547 11 1 -0.000019262 0.000000024 0.000007424 12 1 -0.000019097 0.000000021 0.000007263 13 1 -0.000019625 -0.000000042 0.000007940 14 1 -0.000019826 -0.000000173 0.000008441 15 6 0.000183019 -0.000001245 -0.000070736 16 6 0.000275901 0.000001442 -0.000126569 17 6 0.000275819 -0.000001416 -0.000126528 18 6 0.000182913 0.000001240 -0.000070697 19 1 0.000029215 -0.000001578 -0.000011646 20 1 0.000029199 0.000001574 -0.000011646 21 8 0.000205334 0.000002011 -0.000068584 22 8 0.000205557 -0.000002024 -0.000068657 23 8 0.000165981 -0.000000008 -0.000047601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275901 RMS 0.000105267 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 16.04668 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.844317 0.760944 -0.356098 2 6 0 -2.843920 -0.760781 -0.356441 3 6 0 -2.080544 -1.409016 0.735885 4 6 0 -1.423555 -0.724139 1.684863 5 6 0 -1.423315 0.724131 1.684758 6 6 0 -2.080305 1.409087 0.735838 7 1 0 -2.434764 1.129111 -1.337518 8 1 0 -2.433220 -1.128320 -1.337625 9 1 0 -2.089621 -2.510254 0.726570 10 1 0 -0.867899 -1.231318 2.488167 11 1 0 -0.867295 1.231243 2.487853 12 1 0 -2.089045 2.510326 0.726382 13 1 0 -3.906901 -1.126941 -0.302624 14 1 0 -3.907435 1.126550 -0.301083 15 6 0 1.791170 1.136313 -0.471238 16 6 0 0.996294 0.674345 -1.653033 17 6 0 0.996241 -0.674350 -1.653033 18 6 0 1.791093 -1.136380 -0.471245 19 1 0 0.528486 1.380622 -2.339268 20 1 0 0.528371 -1.380591 -2.339263 21 8 0 2.092342 -2.223318 -0.014825 22 8 0 2.092481 2.223228 -0.014804 23 8 0 2.262881 -0.000052 0.215770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521725 0.000000 3 C 2.546469 1.481934 0.000000 4 C 2.896473 2.487107 1.342107 0.000000 5 C 2.487106 2.896477 2.425413 1.448269 0.000000 6 C 1.481934 2.546470 2.818103 2.425412 1.342107 7 H 1.125374 2.168321 3.296447 3.686715 3.212661 8 H 2.168344 1.125381 2.121937 3.212199 3.685958 9 H 3.527389 2.191469 1.101314 2.133583 3.438507 10 H 3.995645 3.495406 2.138358 1.100582 2.185802 11 H 3.495405 3.995650 3.392983 2.185803 1.100583 12 H 2.191469 3.527391 3.919363 3.438507 2.133583 13 H 2.167038 1.125566 2.119823 3.206145 3.680266 14 H 1.125572 2.167059 3.292708 3.679496 3.205676 15 C 4.652086 5.009611 4.788112 4.294707 3.892445 16 C 4.054607 4.299765 4.417494 4.353501 4.122843 17 C 4.300232 4.054067 3.963997 4.123038 4.353257 18 C 5.010002 4.651623 4.064611 3.892648 4.294446 19 H 3.961409 4.459858 4.903640 4.943087 4.520320 20 H 4.460285 3.960820 4.032838 4.520458 4.942841 21 O 5.778658 5.159690 4.317364 4.183062 4.892431 22 O 5.160110 5.778329 5.583088 4.892683 4.182897 23 O 5.195153 5.194762 4.595763 4.033900 4.033659 6 7 8 9 10 6 C 0.000000 7 H 2.121988 0.000000 8 H 3.295790 2.257431 0.000000 9 H 3.919363 4.198162 2.507729 0.000000 10 H 3.392982 4.760521 4.134916 2.496298 0.000000 11 H 2.138359 4.135318 4.759616 4.312191 2.462561 12 H 1.101314 2.507381 4.197419 5.020580 4.312190 13 H 3.293372 2.885822 1.800824 2.505055 4.127341 14 H 2.119772 1.800823 2.886549 4.193669 4.751656 15 C 4.064451 4.313816 4.870796 5.458272 4.629730 16 C 3.963838 3.475416 3.887241 5.032599 4.925069 17 C 4.417302 3.888935 3.473726 4.307621 4.575453 18 C 4.787920 4.872447 4.312249 4.287450 3.979619 19 H 4.032726 3.138090 4.008713 5.602924 5.663590 20 H 4.903442 4.010270 3.136549 4.186807 5.027518 21 O 5.582907 5.786448 4.840406 4.256855 4.001507 22 O 4.317225 4.841757 5.784868 6.359675 5.192552 23 O 4.595586 5.074995 5.073400 5.050376 4.059752 11 12 13 14 15 11 H 0.000000 12 H 2.496299 0.000000 13 H 4.752579 4.194421 0.000000 14 H 4.126933 2.505406 2.253491 0.000000 15 C 3.979028 4.286989 6.133414 5.701153 0.000000 16 C 4.574935 4.307175 5.395327 5.106742 1.497291 17 C 4.924529 5.032173 5.105805 5.396021 2.303704 18 C 4.629138 5.457861 5.700496 6.133761 2.272693 19 H 5.027088 4.186395 5.487117 4.888368 2.267949 20 H 5.663092 5.602524 4.887113 5.487832 3.379199 21 O 5.191998 6.359306 6.105390 6.877563 3.403842 22 O 4.000950 4.256400 6.877431 6.106033 1.216760 23 O 4.059119 5.049948 6.293236 6.293581 1.409190 16 17 18 19 20 16 C 0.000000 17 C 1.348695 0.000000 18 C 2.303704 1.497292 0.000000 19 H 1.090225 2.216445 3.379199 0.000000 20 H 2.216444 1.090225 2.267950 2.761213 0.000000 21 O 3.504497 2.506883 1.216760 4.564764 2.925612 22 O 2.506882 3.504496 3.403842 2.925610 4.564763 23 O 2.356157 2.356157 1.409190 3.382692 3.382693 21 22 23 21 O 0.000000 22 O 4.446546 0.000000 23 O 2.241690 2.241690 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): 1.1084160 0.5570753 0.4817622 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 436.5715324406 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.935679331593E-01 A.U. after 11 cycles Convg = 0.3136D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.32D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.48D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=4.00D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.18D-04 Max=8.73D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.24D-04 Max=1.69D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.49D-05 Max=1.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.09D-06 Max=4.95D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.67D-07 Max=8.88D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.16D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.11D-08 Max=8.12D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.04D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000232439 -0.000000022 0.000090715 2 6 -0.000230214 0.000000023 0.000089192 3 6 -0.000219026 0.000000064 0.000081356 4 6 -0.000211804 0.000000089 0.000076571 5 6 -0.000210839 -0.000000037 0.000075869 6 6 -0.000218302 -0.000000062 0.000080746 7 1 -0.000020343 0.000000174 0.000006992 8 1 -0.000019657 0.000000058 0.000006912 9 1 -0.000018236 -0.000000027 0.000006726 10 1 -0.000017173 -0.000000011 0.000006023 11 1 -0.000016960 0.000000011 0.000005856 12 1 -0.000018062 0.000000018 0.000006592 13 1 -0.000019208 -0.000000070 0.000008408 14 1 -0.000019398 -0.000000211 0.000009028 15 6 0.000173591 -0.000001161 -0.000064754 16 6 0.000260356 0.000001403 -0.000116210 17 6 0.000260262 -0.000001371 -0.000116164 18 6 0.000173465 0.000001156 -0.000064708 19 1 0.000027498 -0.000001533 -0.000010582 20 1 0.000027480 0.000001529 -0.000010581 21 8 0.000195018 0.000002027 -0.000062213 22 8 0.000195279 -0.000002039 -0.000062298 23 8 0.000158712 -0.000000007 -0.000043474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260356 RMS 0.000099271 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 16.30550 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.855455 0.760940 -0.351757 2 6 0 -2.854939 -0.760780 -0.352183 3 6 0 -2.090861 -1.409008 0.739649 4 6 0 -1.433344 -0.724135 1.688260 5 6 0 -1.433051 0.724129 1.688116 6 6 0 -2.090582 1.409079 0.739570 7 1 0 -2.446880 1.129209 -1.333525 8 1 0 -2.444902 -1.128257 -1.333648 9 1 0 -2.099869 -2.510241 0.730280 10 1 0 -0.877218 -1.231312 2.491229 11 1 0 -0.876471 1.231241 2.490813 12 1 0 -2.099180 2.510314 0.730007 13 1 0 -3.917872 -1.126998 -0.297692 14 1 0 -3.918566 1.126438 -0.295750 15 6 0 1.799402 1.136313 -0.474177 16 6 0 1.008420 0.674344 -1.658584 17 6 0 1.008363 -0.674348 -1.658581 18 6 0 1.799318 -1.136380 -0.474181 19 1 0 0.543091 1.380641 -2.346483 20 1 0 0.542964 -1.380606 -2.346473 21 8 0 2.099281 -2.223319 -0.016930 22 8 0 2.099431 2.223228 -0.016912 23 8 0 2.268677 -0.000052 0.214491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521721 0.000000 3 C 2.546458 1.481929 0.000000 4 C 2.896466 2.487103 1.342103 0.000000 5 C 2.487101 2.896471 2.425403 1.448264 0.000000 6 C 1.481928 2.546460 2.818087 2.425402 1.342104 7 H 1.125355 2.168318 3.296566 3.686912 3.212826 8 H 2.168347 1.125363 2.121963 3.212240 3.685951 9 H 3.527370 2.191454 1.101310 2.133578 3.438495 10 H 3.995631 3.495393 2.138349 1.100575 2.185793 11 H 3.495392 3.995637 3.392968 2.185794 1.100575 12 H 2.191455 3.527373 3.919342 3.438494 2.133578 13 H 2.167017 1.125572 2.119806 3.206116 3.680277 14 H 1.125580 2.167044 3.292574 3.679299 3.205521 15 C 4.671572 5.027597 4.804808 4.311385 3.910775 16 C 4.079808 4.323402 4.438177 4.372564 4.142905 17 C 4.323995 4.079123 3.987031 4.143158 4.372256 18 C 5.028094 4.670981 4.084263 3.911036 4.311060 19 H 3.989119 4.484364 4.923825 4.961403 4.540279 20 H 4.484904 3.988373 4.057338 4.540464 4.961095 21 O 5.793732 5.176458 4.335067 4.199365 4.906323 22 O 5.176998 5.793314 5.596791 4.906634 4.199149 23 O 5.211188 5.210688 4.611564 4.049846 4.049544 6 7 8 9 10 6 C 0.000000 7 H 2.122027 0.000000 8 H 3.295732 2.257467 0.000000 9 H 3.919342 4.198250 2.507733 0.000000 10 H 3.392967 4.760739 4.134965 2.496293 0.000000 11 H 2.138350 4.135475 4.759591 4.312177 2.462553 12 H 1.101310 2.507290 4.197307 5.020555 4.312176 13 H 3.293416 2.885696 1.800791 2.505039 4.127292 14 H 2.119741 1.800790 2.886619 4.193547 4.751425 15 C 4.084061 4.332371 4.886827 5.472877 4.643660 16 C 3.986827 3.500238 3.909014 5.050714 4.940456 17 C 4.437933 3.911161 3.498093 4.328772 4.592009 18 C 4.804568 4.888922 4.330375 4.306028 3.995812 19 H 4.057186 3.166895 4.030943 5.620558 5.678295 20 H 4.923573 4.032915 3.164939 4.210350 5.044063 21 O 5.596567 5.800039 4.856183 4.274753 4.016776 22 O 4.334894 4.857909 5.798034 6.371667 5.204331 23 O 4.611345 5.089996 5.087967 5.064710 4.073843 11 12 13 14 15 11 H 0.000000 12 H 2.496294 0.000000 13 H 4.752596 4.194502 0.000000 14 H 4.126774 2.505485 2.253438 0.000000 15 C 3.995056 4.305447 6.151500 5.720760 0.000000 16 C 4.591345 4.328202 5.418968 5.131949 1.497293 17 C 4.939771 5.050172 5.130760 5.419849 2.303703 18 C 4.642916 5.472361 5.719921 6.151942 2.272693 19 H 5.043502 4.209815 5.512349 4.916961 2.267938 20 H 5.677665 5.620045 4.915372 5.513256 3.379203 21 O 5.203640 6.371206 6.122653 6.892975 3.403840 22 O 4.016058 4.274183 6.892807 6.123478 1.216755 23 O 4.073044 5.064175 6.309179 6.309621 1.409187 16 17 18 19 20 16 C 0.000000 17 C 1.348691 0.000000 18 C 2.303704 1.497294 0.000000 19 H 1.090226 2.216453 3.379203 0.000000 20 H 2.216452 1.090226 2.267939 2.761247 0.000000 21 O 3.504491 2.506878 1.216755 4.564764 2.925587 22 O 2.506877 3.504490 3.403841 2.925585 4.564764 23 O 2.356155 2.356156 1.409188 3.382684 3.382685 21 22 23 21 O 0.000000 22 O 4.446547 0.000000 23 O 2.241688 2.241689 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): 1.1079004 0.5526791 0.4785677 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 436.0938061888 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.936289338210E-01 A.U. after 11 cycles Convg = 0.3256D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.32D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.49D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=4.03D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.17D-04 Max=8.78D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.24D-04 Max=1.69D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.49D-05 Max=1.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.10D-06 Max=4.96D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.68D-07 Max=8.93D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.15D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.11D-08 Max=8.13D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.04D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.00 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000228629 0.000000119 0.000089014 2 6 -0.000225868 -0.000000056 0.000087113 3 6 -0.000207225 0.000000204 0.000074011 4 6 -0.000192782 -0.000000004 0.000064016 5 6 -0.000191558 0.000000068 0.000063127 6 6 -0.000206336 -0.000000216 0.000073203 7 1 -0.000020702 0.000000152 0.000006781 8 1 -0.000019821 0.000000116 0.000006606 9 1 -0.000017300 -0.000000016 0.000006139 10 1 -0.000015147 0.000000019 0.000004563 11 1 -0.000014894 -0.000000033 0.000004332 12 1 -0.000017085 0.000000005 0.000005967 13 1 -0.000018687 -0.000000087 0.000008788 14 1 -0.000018840 -0.000000282 0.000009559 15 6 0.000164677 -0.000001081 -0.000059218 16 6 0.000245761 0.000001364 -0.000106653 17 6 0.000245655 -0.000001324 -0.000106600 18 6 0.000164530 0.000001075 -0.000059163 19 1 0.000025885 -0.000001487 -0.000009606 20 1 0.000025865 0.000001483 -0.000009607 21 8 0.000185237 0.000002037 -0.000056335 22 8 0.000185545 -0.000002047 -0.000056437 23 8 0.000151718 -0.000000007 -0.000039603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245761 RMS 0.000093711 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 16.56432 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.867045 0.760937 -0.347253 2 6 0 -2.866371 -0.760779 -0.347789 3 6 0 -2.101193 -1.409000 0.743270 4 6 0 -1.442764 -0.724131 1.691246 5 6 0 -1.442401 0.724128 1.691052 6 6 0 -2.100859 1.409071 0.743149 7 1 0 -2.459866 1.129329 -1.329534 8 1 0 -2.457315 -1.128164 -1.329679 9 1 0 -2.110161 -2.510229 0.733868 10 1 0 -0.885867 -1.231306 2.493673 11 1 0 -0.884930 1.231240 2.493122 12 1 0 -2.109319 2.510302 0.733481 13 1 0 -3.929226 -1.127085 -0.292268 14 1 0 -3.930132 1.126303 -0.289795 15 6 0 1.807667 1.136313 -0.477016 16 6 0 1.020529 0.674343 -1.663983 17 6 0 1.020465 -0.674345 -1.663978 18 6 0 1.807575 -1.136381 -0.477017 19 1 0 0.557638 1.380658 -2.353508 20 1 0 0.557497 -1.380620 -2.353492 21 8 0 2.106259 -2.223319 -0.018940 22 8 0 2.106421 2.223228 -0.018927 23 8 0 2.274544 -0.000053 0.213276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521716 0.000000 3 C 2.546448 1.481924 0.000000 4 C 2.896460 2.487099 1.342100 0.000000 5 C 2.487097 2.896466 2.425393 1.448259 0.000000 6 C 1.481923 2.546450 2.818071 2.425392 1.342100 7 H 1.125337 2.168313 3.296707 3.687129 3.212999 8 H 2.168350 1.125347 2.121982 3.212249 3.685899 9 H 3.527353 2.191440 1.101306 2.133574 3.438483 10 H 3.995617 3.495383 2.138341 1.100568 2.185784 11 H 3.495382 3.995625 3.392954 2.185785 1.100569 12 H 2.191441 3.527356 3.919322 3.438483 2.133574 13 H 2.166998 1.125577 2.119793 3.206118 3.680333 14 H 1.125588 2.167032 3.292416 3.679080 3.205356 15 C 4.691554 5.046017 4.821504 4.327576 3.928531 16 C 4.105424 4.347406 4.458737 4.391026 4.162302 17 C 4.348164 4.104549 4.009902 4.162632 4.390633 18 C 5.046655 4.690794 4.103888 3.928870 4.327165 19 H 4.017159 4.509158 4.943846 4.979135 4.559567 20 H 4.509850 4.016207 4.081590 4.559817 4.978744 21 O 5.809245 5.193671 4.352785 4.215195 4.919807 22 O 5.194368 5.808710 5.610529 4.920196 4.214910 23 O 5.227737 5.227093 4.627429 4.065349 4.064965 6 7 8 9 10 6 C 0.000000 7 H 2.122064 0.000000 8 H 3.295639 2.257495 0.000000 9 H 3.919322 4.198369 2.507756 0.000000 10 H 3.392953 4.760986 4.134986 2.496288 0.000000 11 H 2.138343 4.135638 4.759515 4.312163 2.462545 12 H 1.101306 2.507189 4.197161 5.020531 4.312162 13 H 3.293494 2.885541 1.800763 2.505003 4.127271 14 H 2.119710 1.800763 2.886723 4.193393 4.751165 15 C 4.103630 4.351859 4.903566 5.487520 4.656795 16 C 4.009635 3.525907 3.931436 5.068767 4.954992 17 C 4.458424 3.934184 3.523161 4.349822 4.607642 18 C 4.821202 4.906249 4.349297 4.324622 4.011065 19 H 4.081385 3.196408 4.053684 5.638088 5.692208 20 H 4.943523 4.056207 3.193903 4.233699 5.059704 21 O 5.610248 5.814414 4.872741 4.292695 4.031146 22 O 4.352564 4.874965 5.811848 6.383719 5.215434 23 O 4.627153 5.105918 5.103315 5.079137 4.087101 11 12 13 14 15 11 H 0.000000 12 H 2.496290 0.000000 13 H 4.752666 4.194616 0.000000 14 H 4.126608 2.505575 2.253390 0.000000 15 C 4.010088 4.323879 6.170012 5.740861 0.000000 16 C 4.606781 4.349083 5.443053 5.157684 1.497295 17 C 4.954115 5.068070 5.156162 5.444182 2.303703 18 C 4.655850 5.486862 5.739783 6.170581 2.272694 19 H 5.058967 4.232996 5.538000 4.946078 2.267929 20 H 5.691403 5.637427 4.944048 5.539163 3.379207 21 O 5.214561 6.383134 6.140319 6.908788 3.403839 22 O 4.030212 4.291969 6.908571 6.141383 1.216751 23 O 4.086081 5.078459 6.325547 6.326117 1.409185 16 17 18 19 20 16 C 0.000000 17 C 1.348688 0.000000 18 C 2.303703 1.497295 0.000000 19 H 1.090227 2.216461 3.379208 0.000000 20 H 2.216460 1.090227 2.267930 2.761278 0.000000 21 O 3.504486 2.506874 1.216750 4.564766 2.925566 22 O 2.506873 3.504485 3.403839 2.925563 4.564765 23 O 2.356154 2.356154 1.409186 3.382677 3.382678 21 22 23 21 O 0.000000 22 O 4.446547 0.000000 23 O 2.241686 2.241686 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): 1.1074810 0.5483332 0.4753838 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 435.6210903344 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.936865744513E-01 A.U. after 11 cycles Convg = 0.3356D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.32D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=4.51D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=4.06D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.16D-04 Max=8.82D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.24D-04 Max=1.70D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.50D-05 Max=1.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.10D-06 Max=4.97D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.69D-07 Max=8.97D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.14D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.11D-08 Max=8.14D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.05D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000224624 0.000000346 0.000087415 2 6 -0.000221168 -0.000000181 0.000085014 3 6 -0.000196098 0.000000490 0.000067352 4 6 -0.000175352 -0.000000195 0.000052479 5 6 -0.000173809 0.000000276 0.000051355 6 6 -0.000194990 -0.000000523 0.000066257 7 1 -0.000021057 0.000000110 0.000006729 8 1 -0.000019909 0.000000197 0.000006404 9 1 -0.000016425 0.000000005 0.000005608 10 1 -0.000013361 0.000000074 0.000003167 11 1 -0.000013063 -0.000000110 0.000002844 12 1 -0.000016153 -0.000000021 0.000005383 13 1 -0.000018061 -0.000000102 0.000009070 14 1 -0.000018139 -0.000000390 0.000010038 15 6 0.000156243 -0.000001003 -0.000054100 16 6 0.000231984 0.000001321 -0.000097810 17 6 0.000231859 -0.000001275 -0.000097747 18 6 0.000156068 0.000000999 -0.000054034 19 1 0.000024362 -0.000001438 -0.000008712 20 1 0.000024340 0.000001433 -0.000008713 21 8 0.000175982 0.000002039 -0.000050935 22 8 0.000176341 -0.000002047 -0.000051056 23 8 0.000145029 -0.000000005 -0.000036005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231984 RMS 0.000088545 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 16.82314 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.879080 0.760933 -0.342584 2 6 0 -2.878197 -0.760779 -0.343267 3 6 0 -2.111535 -1.408992 0.746748 4 6 0 -1.451811 -0.724127 1.693822 5 6 0 -1.451352 0.724127 1.693559 6 6 0 -2.111125 1.409063 0.746570 7 1 0 -2.473735 1.129481 -1.325545 8 1 0 -2.470416 -1.128032 -1.325720 9 1 0 -2.120494 -2.510217 0.737337 10 1 0 -0.893849 -1.231299 2.495503 11 1 0 -0.892657 1.231238 2.494768 12 1 0 -2.119446 2.510290 0.736796 13 1 0 -3.940941 -1.127213 -0.286384 14 1 0 -3.942126 1.126133 -0.283201 15 6 0 1.815957 1.136314 -0.479753 16 6 0 1.032606 0.674343 -1.669225 17 6 0 1.032535 -0.674342 -1.669216 18 6 0 1.815855 -1.136381 -0.479751 19 1 0 0.572109 1.380674 -2.360336 20 1 0 0.571951 -1.380632 -2.360312 21 8 0 2.113269 -2.223318 -0.020857 22 8 0 2.113447 2.223226 -0.020849 23 8 0 2.280474 -0.000053 0.212123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521712 0.000000 3 C 2.546438 1.481919 0.000000 4 C 2.896454 2.487097 1.342097 0.000000 5 C 2.487094 2.896462 2.425384 1.448254 0.000000 6 C 1.481919 2.546440 2.818055 2.425383 1.342098 7 H 1.125320 2.168304 3.296883 3.687379 3.213186 8 H 2.168352 1.125333 2.121995 3.212216 3.685788 9 H 3.527336 2.191427 1.101302 2.133570 3.438473 10 H 3.995605 3.495374 2.138335 1.100562 2.185775 11 H 3.495373 3.995615 3.392942 2.185777 1.100563 12 H 2.191428 3.527341 3.919303 3.438471 2.133570 13 H 2.166979 1.125582 2.119785 3.206160 3.680446 14 H 1.125595 2.167024 3.292222 3.678825 3.205174 15 C 4.712017 5.064846 4.838190 4.343268 3.945693 16 C 4.131436 4.371741 4.479156 4.408869 4.181010 17 C 4.372722 4.130307 4.032588 4.181444 4.408363 18 C 5.065672 4.711033 4.123471 3.946139 4.342742 19 H 4.045505 4.534203 4.963684 4.996262 4.578156 20 H 4.535101 4.044281 4.105572 4.578495 4.995762 21 O 5.825188 5.211305 4.370505 4.230543 4.932867 22 O 5.212211 5.824495 5.624294 4.933361 4.230164 23 O 5.244788 5.243954 4.643348 4.080401 4.079904 6 7 8 9 10 6 C 0.000000 7 H 2.122101 0.000000 8 H 3.295501 2.257515 0.000000 9 H 3.919302 4.198531 2.507805 0.000000 10 H 3.392939 4.761273 4.134970 2.496285 0.000000 11 H 2.138337 4.135813 4.759371 4.312150 2.462537 12 H 1.101302 2.507071 4.196968 5.020507 4.312148 13 H 3.293617 2.885345 1.800739 2.504942 4.127287 14 H 2.119679 1.800740 2.886874 4.193195 4.750860 15 C 4.123134 4.372284 4.920967 5.502194 4.669131 16 C 4.032235 3.552420 3.954455 5.086748 4.968667 17 C 4.478749 3.958006 3.548871 4.370758 4.622341 18 C 4.837802 4.924437 4.368965 4.343222 4.025374 19 H 4.105291 3.226616 4.076885 5.655504 5.705314 20 H 4.963266 4.080148 3.223381 4.256836 5.074427 21 O 5.623935 5.829586 4.890040 4.310675 4.044617 22 O 4.370218 4.892928 5.826270 6.395826 5.225858 23 O 4.642993 5.122770 5.119400 5.093653 4.099526 11 12 13 14 15 11 H 0.000000 12 H 2.496287 0.000000 13 H 4.752803 4.194778 0.000000 14 H 4.126430 2.505682 2.253349 0.000000 15 C 4.024099 4.342258 6.188927 5.761446 0.000000 16 C 4.621212 4.369791 5.467542 5.183930 1.497297 17 C 4.967531 5.085839 5.181966 5.469004 2.303703 18 C 4.667914 5.501345 5.760050 6.189665 2.272694 19 H 5.073451 4.255905 5.564026 4.975701 2.267920 20 H 5.704274 5.654642 4.973086 5.565533 3.379211 21 O 5.224741 6.395074 6.158361 6.924988 3.403837 22 O 4.043393 4.309735 6.924706 6.159741 1.216747 23 O 4.098208 5.092780 6.342319 6.343059 1.409184 16 17 18 19 20 16 C 0.000000 17 C 1.348685 0.000000 18 C 2.303703 1.497297 0.000000 19 H 1.090228 2.216468 3.379212 0.000000 20 H 2.216467 1.090228 2.267921 2.761306 0.000000 21 O 3.504482 2.506871 1.216746 4.564767 2.925549 22 O 2.506870 3.504481 3.403838 2.925545 4.564766 23 O 2.356153 2.356153 1.409185 3.382672 3.382673 21 22 23 21 O 0.000000 22 O 4.446544 0.000000 23 O 2.241683 2.241683 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): 1.1071571 0.5440411 0.4722142 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 435.1537922523 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.937410963234E-01 A.U. after 11 cycles Convg = 0.3576D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.33D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=4.52D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=4.09D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.15D-04 Max=8.87D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.25D-04 Max=1.70D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.51D-05 Max=1.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.11D-06 Max=4.98D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.71D-07 Max=9.01D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.14D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.11D-08 Max=8.16D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.05D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.08 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000220414 0.000000675 0.000085914 2 6 -0.000216046 -0.000000335 0.000082850 3 6 -0.000185578 0.000000918 0.000061336 4 6 -0.000159492 -0.000000482 0.000041937 5 6 -0.000157516 0.000000588 0.000040485 6 6 -0.000184197 -0.000000981 0.000059847 7 1 -0.000021418 0.000000047 0.000006845 8 1 -0.000019909 0.000000298 0.000006287 9 1 -0.000015608 0.000000035 0.000005130 10 1 -0.000011811 0.000000150 0.000001832 11 1 -0.000011458 -0.000000223 0.000001379 12 1 -0.000015267 -0.000000060 0.000004834 13 1 -0.000017338 -0.000000118 0.000009244 14 1 -0.000017277 -0.000000546 0.000010469 15 6 0.000148246 -0.000000928 -0.000049366 16 6 0.000218902 0.000001274 -0.000089596 17 6 0.000218763 -0.000001219 -0.000089526 18 6 0.000148047 0.000000927 -0.000049288 19 1 0.000022912 -0.000001384 -0.000007889 20 1 0.000022890 0.000001377 -0.000007893 21 8 0.000167237 0.000002027 -0.000045999 22 8 0.000167660 -0.000002034 -0.000046143 23 8 0.000138673 -0.000000006 -0.000032690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220414 RMS 0.000083735 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 17.08196 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.891554 0.760928 -0.337746 2 6 0 -2.890389 -0.760780 -0.338629 3 6 0 -2.121881 -1.408985 0.750084 4 6 0 -1.460486 -0.724123 1.695990 5 6 0 -1.459898 0.724127 1.695634 6 6 0 -2.121367 1.409055 0.749827 7 1 0 -2.488499 1.129678 -1.321557 8 1 0 -2.484147 -1.127847 -1.321775 9 1 0 -2.130872 -2.510206 0.740693 10 1 0 -0.901179 -1.231291 2.496728 11 1 0 -0.899640 1.231237 2.495744 12 1 0 -2.129543 2.510278 0.739943 13 1 0 -3.952984 -1.127393 -0.280087 14 1 0 -3.954543 1.125917 -0.275944 15 6 0 1.824265 1.136314 -0.482388 16 6 0 1.044635 0.674343 -1.674303 17 6 0 1.044554 -0.674340 -1.674290 18 6 0 1.824152 -1.136382 -0.482380 19 1 0 0.586481 1.380689 -2.366957 20 1 0 0.586302 -1.380642 -2.366923 21 8 0 2.120308 -2.223317 -0.022679 22 8 0 2.120505 2.223224 -0.022679 23 8 0 2.286467 -0.000054 0.211033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521708 0.000000 3 C 2.546428 1.481915 0.000000 4 C 2.896449 2.487095 1.342095 0.000000 5 C 2.487092 2.896459 2.425376 1.448249 0.000000 6 C 1.481914 2.546431 2.818040 2.425374 1.342095 7 H 1.125305 2.168292 3.297107 3.687679 3.213398 8 H 2.168355 1.125321 2.121999 3.212131 3.685600 9 H 3.527320 2.191414 1.101298 2.133566 3.438463 10 H 3.995594 3.495366 2.138329 1.100556 2.185767 11 H 3.495365 3.995607 3.392930 2.185769 1.100557 12 H 2.191416 3.527326 3.919284 3.438461 2.133567 13 H 2.166960 1.125585 2.119785 3.206253 3.680635 14 H 1.125603 2.167020 3.291976 3.678517 3.204966 15 C 4.732947 5.084053 4.854854 4.358457 3.962247 16 C 4.157819 4.396364 4.499414 4.426083 4.199004 17 C 4.397646 4.156350 4.055071 4.199583 4.425423 18 C 5.085133 4.731663 4.143000 3.962840 4.357777 19 H 4.074128 4.559455 4.983317 5.012768 4.596018 20 H 4.560632 4.072541 4.129260 4.596480 5.012121 21 O 5.841553 5.229334 4.388219 4.245409 4.945493 22 O 5.230517 5.840648 5.638080 4.946127 4.244900 23 O 5.262333 5.261242 4.659312 4.095000 4.094353 6 7 8 9 10 6 C 0.000000 7 H 2.122137 0.000000 8 H 3.295302 2.257528 0.000000 9 H 3.919283 4.198753 2.507887 0.000000 10 H 3.392927 4.761623 4.134907 2.496283 0.000000 11 H 2.138332 4.136009 4.759138 4.312137 2.462528 12 H 1.101298 2.506928 4.196711 5.020485 4.312135 13 H 3.293799 2.885090 1.800721 2.504846 4.127349 14 H 2.119647 1.800724 2.887087 4.192936 4.750491 15 C 4.142554 4.393652 4.938969 5.516897 4.680676 16 C 4.054599 3.579775 3.977998 5.104645 4.981478 17 C 4.498881 3.982632 3.575146 4.391570 4.636104 18 C 4.854349 4.943500 4.389316 4.361825 4.038752 19 H 4.128872 3.257509 4.100477 5.672791 5.717604 20 H 4.982772 4.104741 3.253291 4.279747 5.088222 21 O 5.637615 5.845576 4.908026 4.328693 4.057205 22 O 4.387838 4.911807 5.841246 6.407988 5.235614 23 O 4.658850 5.140566 5.136164 5.108257 4.111134 11 12 13 14 15 11 H 0.000000 12 H 2.496286 0.000000 13 H 4.753029 4.195004 0.000000 14 H 4.126230 2.505815 2.253314 0.000000 15 C 4.037071 4.360558 6.208213 5.782504 0.000000 16 C 4.634612 4.390290 5.492384 5.210672 1.497299 17 C 4.979990 5.103450 5.208114 5.494294 2.303703 18 C 4.679090 5.515787 5.780684 6.209180 2.272696 19 H 5.086919 4.278502 5.590371 5.005810 2.267913 20 H 5.716246 5.671657 5.002413 5.592343 3.379215 21 O 5.234165 6.407008 6.176746 6.941565 3.403835 22 O 4.055585 4.327459 6.941194 6.178546 1.216743 23 O 4.109411 5.107118 6.359469 6.360436 1.409182 16 17 18 19 20 16 C 0.000000 17 C 1.348683 0.000000 18 C 2.303704 1.497299 0.000000 19 H 1.090229 2.216475 3.379216 0.000000 20 H 2.216474 1.090229 2.267914 2.761331 0.000000 21 O 3.504478 2.506870 1.216742 4.564770 2.925535 22 O 2.506869 3.504478 3.403836 2.925532 4.564769 23 O 2.356152 2.356152 1.409184 3.382667 3.382668 21 22 23 21 O 0.000000 22 O 4.446541 0.000000 23 O 2.241680 2.241680 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): 1.1069281 0.5398059 0.4690622 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 434.6922803471 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.937927137585E-01 A.U. after 11 cycles Convg = 0.3638D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.33D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=4.54D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=4.12D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.14D-04 Max=8.91D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.26D-04 Max=1.70D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.51D-05 Max=1.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.11D-06 Max=4.98D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.72D-07 Max=9.05D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.13D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.10D-08 Max=8.17D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.05D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000216012 0.000001108 0.000084511 2 6 -0.000210435 -0.000000505 0.000080564 3 6 -0.000175638 0.000001478 0.000055957 4 6 -0.000145141 -0.000000860 0.000032337 5 6 -0.000142585 0.000001003 0.000030455 6 6 -0.000173912 -0.000001589 0.000053911 7 1 -0.000021805 -0.000000035 0.000007149 8 1 -0.000019798 0.000000423 0.000006230 9 1 -0.000014850 0.000000076 0.000004709 10 1 -0.000010489 0.000000243 0.000000573 11 1 -0.000010074 -0.000000374 -0.000000073 12 1 -0.000014410 -0.000000110 0.000004311 13 1 -0.000016536 -0.000000146 0.000009301 14 1 -0.000016237 -0.000000760 0.000010867 15 6 0.000140655 -0.000000857 -0.000044996 16 6 0.000206415 0.000001224 -0.000081942 17 6 0.000206259 -0.000001160 -0.000081862 18 6 0.000140425 0.000000854 -0.000044907 19 1 0.000021525 -0.000001324 -0.000007134 20 1 0.000021502 0.000001315 -0.000007138 21 8 0.000158989 0.000002002 -0.000041499 22 8 0.000159483 -0.000002005 -0.000041671 23 8 0.000132669 -0.000000002 -0.000029654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000216012 RMS 0.000079242 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 17.34078 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.904460 0.760923 -0.332736 2 6 0 -2.902915 -0.760780 -0.333891 3 6 0 -2.132229 -1.408978 0.753281 4 6 0 -1.468798 -0.724118 1.697760 5 6 0 -1.468032 0.724126 1.697274 6 6 0 -2.131571 1.409047 0.752914 7 1 0 -2.504184 1.129939 -1.317565 8 1 0 -2.498427 -1.127588 -1.317847 9 1 0 -2.141303 -2.510195 0.743948 10 1 0 -0.907885 -1.231282 2.497368 11 1 0 -0.905873 1.231236 2.496043 12 1 0 -2.139584 2.510267 0.742909 13 1 0 -3.965317 -1.127648 -0.273442 14 1 0 -3.967378 1.125632 -0.267989 15 6 0 1.832585 1.136316 -0.484918 16 6 0 1.056597 0.674344 -1.679209 17 6 0 1.056506 -0.674336 -1.679191 18 6 0 1.832457 -1.136382 -0.484904 19 1 0 0.600729 1.380703 -2.373358 20 1 0 0.600525 -1.380650 -2.373313 21 8 0 2.127374 -2.223314 -0.024410 22 8 0 2.127595 2.223221 -0.024418 23 8 0 2.292520 -0.000054 0.210004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521705 0.000000 3 C 2.546418 1.481911 0.000000 4 C 2.896444 2.487094 1.342093 0.000000 5 C 2.487090 2.896457 2.425369 1.448245 0.000000 6 C 1.481910 2.546423 2.818026 2.425365 1.342094 7 H 1.125292 2.168276 3.297401 3.688053 3.213650 8 H 2.168358 1.125312 2.121993 3.211978 3.685310 9 H 3.527304 2.191402 1.101294 2.133563 3.438453 10 H 3.995583 3.495360 2.138325 1.100551 2.185758 11 H 3.495359 3.995601 3.392919 2.185761 1.100552 12 H 2.191404 3.527311 3.919266 3.438451 2.133563 13 H 2.166941 1.125586 2.119792 3.206412 3.680926 14 H 1.125611 2.167020 3.291658 3.678130 3.204714 15 C 4.754332 5.103601 4.871489 4.373148 3.978182 16 C 4.184550 4.421221 4.519497 4.442661 4.216262 17 C 4.422913 4.182621 4.077333 4.217041 4.441791 18 C 5.105027 4.752644 4.162469 3.978978 4.372256 19 H 4.103000 4.584855 5.002724 5.028640 4.613124 20 H 4.586416 4.100924 4.152630 4.613758 5.027792 21 O 5.858335 5.247722 4.405924 4.259802 4.957676 22 O 5.249281 5.857138 5.651883 4.958503 4.259113 23 O 5.280365 5.278927 4.675320 4.109160 4.108304 6 7 8 9 10 6 C 0.000000 7 H 2.122175 0.000000 8 H 3.295019 2.257534 0.000000 9 H 3.919265 4.199059 2.508015 0.000000 10 H 3.392914 4.762064 4.134784 2.496281 0.000000 11 H 2.138329 4.136238 4.758785 4.312126 2.462519 12 H 1.101294 2.506749 4.196364 5.020463 4.312123 13 H 3.294064 2.884753 1.800707 2.504705 4.127471 14 H 2.119612 1.800712 2.887389 4.192589 4.750025 15 C 4.161868 4.415984 4.957489 5.531631 4.691452 16 C 4.076694 3.607980 4.001967 5.122456 4.993436 17 C 4.518790 4.008079 3.601882 4.412252 4.648943 18 C 4.870824 4.963466 4.410264 4.380435 4.051226 19 H 4.152089 3.289083 4.124366 5.689941 5.729080 20 H 5.002006 4.129998 3.283528 4.302420 5.101093 21 O 5.651275 5.862414 4.926625 4.346755 4.068942 22 O 4.405408 4.931619 5.856702 6.420211 5.244725 23 O 4.674709 5.159334 5.153526 5.122957 4.121959 11 12 13 14 15 11 H 0.000000 12 H 2.496286 0.000000 13 H 4.753375 4.195319 0.000000 14 H 4.125995 2.505985 2.253287 0.000000 15 C 4.048986 4.378748 6.227834 5.804028 0.000000 16 C 4.646950 4.410538 5.517516 5.237893 1.497300 17 C 4.991464 5.120865 5.234532 5.520035 2.303703 18 C 4.689361 5.530162 5.801636 6.229113 2.272698 19 H 5.099338 4.300738 5.616961 5.036391 2.267907 20 H 5.727286 5.688434 5.031936 5.619571 3.379219 21 O 5.242822 6.418918 6.195433 6.958504 3.403833 22 O 4.066778 4.345112 6.958011 6.197800 1.216739 23 O 4.119680 5.121450 6.376967 6.378242 1.409181 16 17 18 19 20 16 C 0.000000 17 C 1.348681 0.000000 18 C 2.303704 1.497300 0.000000 19 H 1.090230 2.216481 3.379221 0.000000 20 H 2.216480 1.090230 2.267909 2.761353 0.000000 21 O 3.504476 2.506869 1.216739 4.564773 2.925525 22 O 2.506868 3.504475 3.403835 2.925521 4.564771 23 O 2.356151 2.356151 1.409183 3.382663 3.382664 21 22 23 21 O 0.000000 22 O 4.446536 0.000000 23 O 2.241675 2.241675 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): 1.1067930 0.5356300 0.4659309 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 434.2368774637 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.938416163977E-01 A.U. after 11 cycles Convg = 0.3904D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.33D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=4.55D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=4.14D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.14D-04 Max=8.96D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.26D-04 Max=1.71D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.52D-05 Max=1.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.12D-06 Max=4.99D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.73D-07 Max=9.09D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.12D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.10D-08 Max=8.19D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.05D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000211475 0.000001674 0.000083240 2 6 -0.000204278 -0.000000651 0.000078088 3 6 -0.000166246 0.000002149 0.000051201 4 6 -0.000132256 -0.000001309 0.000023666 5 6 -0.000128919 0.000001505 0.000021197 6 6 -0.000164065 -0.000002333 0.000048352 7 1 -0.000022250 -0.000000146 0.000007674 8 1 -0.000019548 0.000000568 0.000006200 9 1 -0.000014147 0.000000126 0.000004345 10 1 -0.000009380 0.000000346 -0.000000600 11 1 -0.000008895 -0.000000567 -0.000001524 12 1 -0.000013582 -0.000000175 0.000003806 13 1 -0.000015682 -0.000000199 0.000009223 14 1 -0.000014988 -0.000001051 0.000011244 15 6 0.000133448 -0.000000783 -0.000040963 16 6 0.000194444 0.000001164 -0.000074790 17 6 0.000194253 -0.000001092 -0.000074693 18 6 0.000133175 0.000000783 -0.000040851 19 1 0.000020189 -0.000001257 -0.000006440 20 1 0.000020165 0.000001246 -0.000006446 21 8 0.000151220 0.000001962 -0.000037414 22 8 0.000151790 -0.000001960 -0.000037618 23 8 0.000127025 0.000000000 -0.000026897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211475 RMS 0.000075034 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 17.59960 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.917797 0.760918 -0.327545 2 6 0 -2.915730 -0.760782 -0.329075 3 6 0 -2.142581 -1.408971 0.756345 4 6 0 -1.476764 -0.724114 1.699142 5 6 0 -1.475751 0.724127 1.698476 6 6 0 -2.141721 1.409040 0.755826 7 1 0 -2.520837 1.130294 -1.313565 8 1 0 -2.513145 -1.127226 -1.313939 9 1 0 -2.151803 -2.510185 0.747118 10 1 0 -0.914012 -1.231273 2.497454 11 1 0 -0.911343 1.231235 2.495653 12 1 0 -2.149540 2.510256 0.745675 13 1 0 -3.977889 -1.128005 -0.266543 14 1 0 -3.980634 1.125249 -0.259282 15 6 0 1.840911 1.136317 -0.487344 16 6 0 1.068474 0.674346 -1.683936 17 6 0 1.068369 -0.674333 -1.683912 18 6 0 1.840765 -1.136383 -0.487323 19 1 0 0.614825 1.380717 -2.379529 20 1 0 0.614591 -1.380656 -2.379469 21 8 0 2.134467 -2.223311 -0.026052 22 8 0 2.134716 2.223218 -0.026072 23 8 0 2.298636 -0.000055 0.209031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521701 0.000000 3 C 2.546408 1.481907 0.000000 4 C 2.896438 2.487094 1.342091 0.000000 5 C 2.487089 2.896456 2.425362 1.448241 0.000000 6 C 1.481907 2.546414 2.818012 2.425357 1.342092 7 H 1.125279 2.168255 3.297799 3.688539 3.213965 8 H 2.168364 1.125305 2.121974 3.211735 3.684879 9 H 3.527288 2.191390 1.101291 2.133560 3.438444 10 H 3.995572 3.495355 2.138322 1.100546 2.185750 11 H 3.495354 3.995596 3.392909 2.185754 1.100548 12 H 2.191394 3.527297 3.919249 3.438441 2.133561 13 H 2.166921 1.125586 2.119811 3.206661 3.681357 14 H 1.125619 2.167026 3.291233 3.677626 3.204396 15 C 4.776167 5.123443 4.888094 4.387355 3.993489 16 C 4.211609 4.446248 4.539390 4.458603 4.232762 17 C 4.448505 4.209050 4.099359 4.233820 4.457442 18 C 5.125348 4.773926 4.181873 3.994570 4.386171 19 H 4.132095 4.610335 5.021887 5.043868 4.629443 20 H 4.612429 4.129350 4.175660 4.630322 5.042745 21 O 5.875533 5.266432 4.423622 4.273742 4.969412 22 O 5.268500 5.873931 5.665708 4.970504 4.272799 23 O 5.298884 5.296969 4.691376 4.122903 4.121757 6 7 8 9 10 6 C 0.000000 7 H 2.122217 0.000000 8 H 3.294621 2.257533 0.000000 9 H 3.919247 4.199487 2.508206 0.000000 10 H 3.392903 4.762641 4.134582 2.496281 0.000000 11 H 2.138327 4.136520 4.758266 4.312115 2.462510 12 H 1.101291 2.506517 4.195891 5.020442 4.312111 13 H 3.294442 2.884297 1.800698 2.504500 4.127674 14 H 2.119571 1.800707 2.887814 4.192117 4.749417 15 C 4.181053 4.439316 4.976413 5.546407 4.701500 16 C 4.098483 3.637062 4.026233 5.140179 5.004564 17 C 4.538441 4.034382 3.628944 4.432805 4.660884 18 C 4.887207 4.984383 4.431694 4.399065 4.062843 19 H 4.174901 3.321350 4.148428 5.706949 5.739755 20 H 5.020930 4.155952 3.313958 4.324849 5.113054 21 O 5.664900 5.880154 4.945740 4.364881 4.079883 22 O 4.422913 4.952403 5.872536 6.432508 5.253230 23 O 4.690555 5.179122 5.171381 5.137771 4.132055 11 12 13 14 15 11 H 0.000000 12 H 2.496287 0.000000 13 H 4.753887 4.195759 0.000000 14 H 4.125706 2.506210 2.253268 0.000000 15 C 4.059826 4.396789 6.247747 5.826021 0.000000 16 C 4.658194 4.430485 5.542856 5.265590 1.497301 17 C 5.001921 5.138039 5.261129 5.546215 2.303704 18 C 4.698709 5.544439 5.822847 6.249454 2.272700 19 H 5.110668 4.322554 5.643706 5.067440 2.267903 20 H 5.737357 5.704923 5.061538 5.647198 3.379223 21 O 5.250699 6.430781 6.214372 6.975794 3.403831 22 O 4.076960 4.362664 6.975132 6.217510 1.216736 23 O 4.129005 5.135749 6.394780 6.396472 1.409181 16 17 18 19 20 16 C 0.000000 17 C 1.348679 0.000000 18 C 2.303705 1.497301 0.000000 19 H 1.090232 2.216487 3.379225 0.000000 20 H 2.216485 1.090232 2.267904 2.761372 0.000000 21 O 3.504474 2.506870 1.216735 4.564776 2.925519 22 O 2.506869 3.504473 3.403833 2.925515 4.564774 23 O 2.356150 2.356150 1.409183 3.382660 3.382662 21 22 23 21 O 0.000000 22 O 4.446529 0.000000 23 O 2.241670 2.241670 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): 1.1067509 0.5315155 0.4628227 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 433.7878622256 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.938879723287E-01 A.U. after 11 cycles Convg = 0.4339D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.33D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=4.56D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=4.17D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.13D-04 Max=9.00D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.27D-04 Max=1.71D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.52D-05 Max=1.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.12D-06 Max=4.99D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.74D-07 Max=9.13D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.05D-07 Max=8.11D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.10D-08 Max=8.20D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.05D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000206901 0.000002401 0.000082134 2 6 -0.000197507 -0.000000723 0.000075335 3 6 -0.000157380 0.000002913 0.000047079 4 6 -0.000120798 -0.000001820 0.000015908 5 6 -0.000116388 0.000002095 0.000012625 6 6 -0.000154621 -0.000003208 0.000043076 7 1 -0.000022803 -0.000000294 0.000008478 8 1 -0.000019119 0.000000737 0.000006150 9 1 -0.000013502 0.000000184 0.000004042 10 1 -0.000008470 0.000000447 -0.000001664 11 1 -0.000007915 -0.000000810 -0.000002994 12 1 -0.000012769 -0.000000254 0.000003305 13 1 -0.000014812 -0.000000297 0.000008988 14 1 -0.000013475 -0.000001448 0.000011627 15 6 0.000126595 -0.000000716 -0.000037230 16 6 0.000182912 0.000001099 -0.000068089 17 6 0.000182690 -0.000001020 -0.000067970 18 6 0.000126272 0.000000715 -0.000037099 19 1 0.000018899 -0.000001183 -0.000005802 20 1 0.000018874 0.000001170 -0.000005810 21 8 0.000143903 0.000001899 -0.000033719 22 8 0.000144566 -0.000001892 -0.000033969 23 8 0.000121748 0.000000005 -0.000024401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206901 RMS 0.000071082 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 17.85842 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.931573 0.760911 -0.322156 2 6 0 -2.928782 -0.760783 -0.324214 3 6 0 -2.152944 -1.408965 0.759287 4 6 0 -1.484407 -0.724109 1.700156 5 6 0 -1.483048 0.724127 1.699237 6 6 0 -2.151797 1.409032 0.758551 7 1 0 -2.538537 1.130786 -1.309547 8 1 0 -2.528149 -1.126718 -1.310058 9 1 0 -2.162398 -2.510175 0.750228 10 1 0 -0.919622 -1.231262 2.497028 11 1 0 -0.916035 1.231235 2.494558 12 1 0 -2.159371 2.510246 0.748217 13 1 0 -3.990636 -1.128508 -0.259522 14 1 0 -3.994322 1.124725 -0.249737 15 6 0 1.849238 1.136319 -0.489666 16 6 0 1.080244 0.674348 -1.688475 17 6 0 1.080123 -0.674330 -1.688442 18 6 0 1.849070 -1.136384 -0.489635 19 1 0 0.628739 1.380729 -2.385454 20 1 0 0.628469 -1.380660 -2.385376 21 8 0 2.141585 -2.223308 -0.027608 22 8 0 2.141870 2.223214 -0.027643 23 8 0 2.304817 -0.000055 0.208111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521698 0.000000 3 C 2.546398 1.481903 0.000000 4 C 2.896432 2.487094 1.342090 0.000000 5 C 2.487088 2.896456 2.425356 1.448237 0.000000 6 C 1.481904 2.546406 2.817998 2.425349 1.342091 7 H 1.125267 2.168227 3.298347 3.689192 3.214376 8 H 2.168374 1.125302 2.121940 3.211367 3.684253 9 H 3.527271 2.191379 1.101288 2.133557 3.438436 10 H 3.995560 3.495351 2.138319 1.100542 2.185742 11 H 3.495351 3.995593 3.392900 2.185747 1.100545 12 H 2.191385 3.527284 3.919232 3.438432 2.133558 13 H 2.166897 1.125584 2.119844 3.207033 3.681982 14 H 1.125629 2.167040 3.290651 3.676947 3.203978 15 C 4.798452 5.143525 4.904673 4.401102 4.008158 16 C 4.238985 4.471364 4.559083 4.473917 4.248475 17 C 4.474411 4.235553 4.121139 4.249928 4.472348 18 C 5.146098 4.795447 4.201217 4.009641 4.399509 19 H 4.161394 4.635811 5.040788 5.058452 4.644940 20 H 4.638653 4.157724 4.198329 4.646168 5.056946 21 O 5.893153 5.285412 4.441322 4.287259 4.980697 22 O 5.288184 5.890985 5.679561 4.982157 4.285955 23 O 5.317898 5.315321 4.707490 4.136263 4.134710 6 7 8 9 10 6 C 0.000000 7 H 2.122268 0.000000 8 H 3.294058 2.257528 0.000000 9 H 3.919230 4.200089 2.508486 0.000000 10 H 3.392891 4.763420 4.134270 2.496281 0.000000 11 H 2.138326 4.136886 4.757516 4.312106 2.462500 12 H 1.101288 2.506206 4.195235 5.020422 4.312099 13 H 3.294983 2.883670 1.800693 2.504207 4.127985 14 H 2.119522 1.800707 2.888415 4.191464 4.748597 15 C 4.200084 4.463722 4.995588 5.561247 4.710877 16 C 4.119926 3.667083 4.050622 5.157827 5.014902 17 C 4.557793 4.061613 3.656153 4.453243 4.671971 18 C 4.903473 5.006338 4.453452 4.417741 4.073673 19 H 4.197256 3.354354 4.172495 5.723817 5.749656 20 H 5.039498 4.182666 3.344403 4.347040 5.124137 21 O 5.678475 5.898886 4.965240 4.383103 4.090102 22 O 4.440335 4.974223 5.888609 6.444903 5.261188 23 O 4.706371 5.200017 5.189583 5.152728 4.141500 11 12 13 14 15 11 H 0.000000 12 H 2.496290 0.000000 13 H 4.754631 4.196379 0.000000 14 H 4.125331 2.506517 2.253257 0.000000 15 C 4.069562 4.414631 6.267897 5.848496 0.000000 16 C 4.668299 4.450066 5.568305 5.293773 1.497302 17 C 5.011318 5.154915 5.287786 5.572833 2.303704 18 C 4.707104 5.558577 5.844243 6.270199 2.272703 19 H 5.120858 4.343876 5.670492 5.098973 2.267899 20 H 5.746411 5.721066 5.091067 5.675218 3.379227 21 O 5.257778 6.442566 6.233499 6.993427 3.403829 22 O 4.086111 4.380070 6.992527 6.237697 1.216733 23 O 4.137367 5.149981 6.412863 6.415132 1.409181 16 17 18 19 20 16 C 0.000000 17 C 1.348678 0.000000 18 C 2.303706 1.497302 0.000000 19 H 1.090234 2.216492 3.379230 0.000000 20 H 2.216490 1.090234 2.267901 2.761388 0.000000 21 O 3.504473 2.506872 1.216732 4.564780 2.925517 22 O 2.506870 3.504472 3.403831 2.925511 4.564777 23 O 2.356149 2.356149 1.409184 3.382659 3.382660 21 22 23 21 O 0.000000 22 O 4.446521 0.000000 23 O 2.241664 2.241664 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): 1.1068009 0.5274639 0.4597401 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 433.3454815912 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.939319322135E-01 A.U. after 11 cycles Convg = 0.4713D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.33D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=4.58D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=4.19D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.13D-04 Max=9.05D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.27D-04 Max=1.71D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.53D-05 Max=1.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.13D-06 Max=4.98D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.75D-07 Max=9.16D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.05D-07 Max=8.10D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.10D-08 Max=8.22D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.05D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.25 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000202455 0.000003347 0.000081274 2 6 -0.000190031 -0.000000651 0.000072175 3 6 -0.000149048 0.000003740 0.000043621 4 6 -0.000110737 -0.000002359 0.000009065 5 6 -0.000104844 0.000002753 0.000004652 6 6 -0.000145536 -0.000004204 0.000037933 7 1 -0.000023545 -0.000000504 0.000009673 8 1 -0.000018462 0.000000938 0.000006027 9 1 -0.000012925 0.000000254 0.000003813 10 1 -0.000007747 0.000000531 -0.000002583 11 1 -0.000007119 -0.000001115 -0.000004518 12 1 -0.000011960 -0.000000354 0.000002792 13 1 -0.000013967 -0.000000461 0.000008563 14 1 -0.000011594 -0.000002005 0.000012045 15 6 0.000120069 -0.000000646 -0.000033784 16 6 0.000171773 0.000001028 -0.000061794 17 6 0.000171522 -0.000000943 -0.000061658 18 6 0.000119699 0.000000646 -0.000033625 19 1 0.000017645 -0.000001103 -0.000005217 20 1 0.000017623 0.000001085 -0.000005228 21 8 0.000137016 0.000001819 -0.000030381 22 8 0.000137792 -0.000001805 -0.000030691 23 8 0.000116830 0.000000010 -0.000022154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202455 RMS 0.000067366 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 18.11724 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.945806 0.760903 -0.316544 2 6 0 -2.941998 -0.760785 -0.319349 3 6 0 -2.163331 -1.408959 0.762120 4 6 0 -1.491762 -0.724104 1.700827 5 6 0 -1.489912 0.724128 1.699547 6 6 0 -2.161773 1.409024 0.761076 7 1 0 -2.557420 1.131477 -1.305499 8 1 0 -2.543227 -1.125999 -1.306214 9 1 0 -2.173133 -2.510165 0.753317 10 1 0 -0.924800 -1.231250 2.496150 11 1 0 -0.919912 1.231234 2.492727 12 1 0 -2.169015 2.510235 0.750493 13 1 0 -4.003471 -1.129220 -0.252569 14 1 0 -4.008470 1.123992 -0.239212 15 6 0 1.857561 1.136321 -0.491884 16 6 0 1.091884 0.674350 -1.692816 17 6 0 1.091743 -0.674326 -1.692773 18 6 0 1.857366 -1.136386 -0.491841 19 1 0 0.642439 1.380740 -2.391119 20 1 0 0.642124 -1.380662 -2.391019 21 8 0 2.148733 -2.223303 -0.029084 22 8 0 2.149060 2.223209 -0.029138 23 8 0 2.311069 -0.000055 0.207236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521695 0.000000 3 C 2.546387 1.481900 0.000000 4 C 2.896424 2.487094 1.342088 0.000000 5 C 2.487087 2.896456 2.425350 1.448234 0.000000 6 C 1.481902 2.546398 2.817984 2.425342 1.342091 7 H 1.125256 2.168190 3.299117 3.690095 3.214934 8 H 2.168390 1.125301 2.121884 3.210824 3.683346 9 H 3.527253 2.191368 1.101284 2.133555 3.438429 10 H 3.995545 3.495348 2.138317 1.100537 2.185734 11 H 3.495349 3.995591 3.392892 2.185742 1.100542 12 H 2.191377 3.527270 3.919216 3.438423 2.133556 13 H 2.166867 1.125579 2.119897 3.207578 3.682884 14 H 1.125641 2.167064 3.289840 3.676007 3.203406 15 C 4.821205 5.163773 4.921235 4.414422 4.022169 16 C 4.266680 4.496469 4.578571 4.488620 4.263364 17 C 4.500632 4.262022 4.142667 4.265383 4.486474 18 C 5.167291 4.817128 4.220512 4.024230 4.412251 19 H 4.190890 4.661175 5.059415 5.072396 4.659571 20 H 4.665082 4.185928 4.220624 4.661302 5.070349 21 O 5.911213 5.304597 4.459042 4.300394 4.991518 22 O 5.308352 5.908242 5.693457 4.993498 4.298571 23 O 5.337428 5.333922 4.723681 4.149287 4.147155 6 7 8 9 10 6 C 0.000000 7 H 2.122333 0.000000 8 H 3.293256 2.257521 0.000000 9 H 3.919214 4.200947 2.508894 0.000000 10 H 3.392879 4.764500 4.133806 2.496283 0.000000 11 H 2.138328 4.137379 4.756433 4.312097 2.462491 12 H 1.101285 2.505780 4.194314 5.020402 4.312087 13 H 3.295756 2.882789 1.800691 2.503788 4.128448 14 H 2.119460 1.800714 2.889271 4.190545 4.747461 15 C 4.218925 4.489326 5.014794 5.576189 4.719668 16 C 4.140968 3.698162 4.074893 5.175427 5.024516 17 C 4.576799 4.089902 3.683265 4.473597 4.682273 18 C 4.919593 5.029471 4.475324 4.436509 4.083813 19 H 4.219092 3.388185 4.196335 5.740563 5.758830 20 H 5.057656 4.210258 3.374628 4.369016 5.134393 21 O 5.691978 5.918755 4.984939 4.401473 4.099704 22 O 4.457647 4.997192 5.904717 6.457432 5.268679 23 O 4.722136 5.222157 5.207924 5.167875 4.150399 11 12 13 14 15 11 H 0.000000 12 H 2.496294 0.000000 13 H 4.755705 4.197260 0.000000 14 H 4.124826 2.506946 2.253256 0.000000 15 C 4.078146 4.432207 6.288214 5.871484 0.000000 16 C 4.677202 4.469194 5.593730 5.322477 1.497303 17 C 5.019594 5.171414 5.314350 5.599907 2.303705 18 C 4.714503 5.572520 5.865723 6.291356 2.272706 19 H 5.129839 4.364603 5.697172 5.131041 2.267897 20 H 5.754384 5.736783 5.120326 5.703647 3.379231 21 O 5.264023 6.454229 6.252725 7.011397 3.403827 22 O 4.094192 4.397270 7.010160 6.258402 1.216730 23 O 4.144730 5.164092 6.431162 6.434235 1.409181 16 17 18 19 20 16 C 0.000000 17 C 1.348677 0.000000 18 C 2.303707 1.497303 0.000000 19 H 1.090236 2.216497 3.379234 0.000000 20 H 2.216494 1.090236 2.267898 2.761401 0.000000 21 O 3.504473 2.506874 1.216729 4.564784 2.925517 22 O 2.506873 3.504471 3.403830 2.925511 4.564781 23 O 2.356148 2.356148 1.409185 3.382658 3.382659 21 22 23 21 O 0.000000 22 O 4.446513 0.000000 23 O 2.241658 2.241657 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): 1.1069424 0.5234769 0.4566853 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 432.9099823452 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.939736347511E-01 A.U. after 11 cycles Convg = 0.5348D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.33D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=4.59D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=4.21D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.12D-04 Max=9.09D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.28D-04 Max=1.72D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.53D-05 Max=1.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.13D-06 Max=4.98D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.76D-07 Max=9.19D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.05D-07 Max=8.09D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.10D-08 Max=8.24D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.05D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000198387 0.000004606 0.000080764 2 6 -0.000181741 -0.000000315 0.000068411 3 6 -0.000141270 0.000004596 0.000040896 4 6 -0.000102081 -0.000002900 0.000003174 5 6 -0.000094100 0.000003467 -0.000002841 6 6 -0.000136785 -0.000005319 0.000032723 7 1 -0.000024613 -0.000000827 0.000011469 8 1 -0.000017508 0.000001193 0.000005774 9 1 -0.000012424 0.000000339 0.000003675 10 1 -0.000007188 0.000000580 -0.000003310 11 1 -0.000006504 -0.000001511 -0.000006150 12 1 -0.000011145 -0.000000484 0.000002239 13 1 -0.000013184 -0.000000714 0.000007894 14 1 -0.000009146 -0.000002814 0.000012538 15 6 0.000113860 -0.000000580 -0.000030606 16 6 0.000161005 0.000000947 -0.000055886 17 6 0.000160708 -0.000000861 -0.000055720 18 6 0.000113423 0.000000578 -0.000030409 19 1 0.000016427 -0.000001015 -0.000004682 20 1 0.000016409 0.000000993 -0.000004695 21 8 0.000130543 0.000001718 -0.000027367 22 8 0.000131441 -0.000001696 -0.000027754 23 8 0.000112261 0.000000019 -0.000020136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198387 RMS 0.000063873 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 18.37606 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.960535 0.760893 -0.310664 2 6 0 -2.955279 -0.760786 -0.314544 3 6 0 -2.173764 -1.408954 0.764869 4 6 0 -1.498876 -0.724098 1.701190 5 6 0 -1.496319 0.724130 1.699388 6 6 0 -2.171610 1.409017 0.763376 7 1 0 -2.577705 1.132465 -1.301396 8 1 0 -2.558070 -1.124967 -1.302424 9 1 0 -2.184080 -2.510155 0.756444 10 1 0 -0.929666 -1.231236 2.494906 11 1 0 -0.922912 1.231233 2.490108 12 1 0 -2.178388 2.510224 0.752443 13 1 0 -4.016274 -1.130236 -0.245964 14 1 0 -4.023127 1.122948 -0.227485 15 6 0 1.865874 1.136323 -0.494000 16 6 0 1.103369 0.674353 -1.696949 17 6 0 1.103203 -0.674323 -1.696892 18 6 0 1.865646 -1.136387 -0.493940 19 1 0 0.655887 1.380750 -2.396507 20 1 0 0.655517 -1.380662 -2.396379 21 8 0 2.155909 -2.223298 -0.030482 22 8 0 2.156289 2.223205 -0.030562 23 8 0 2.317396 -0.000056 0.206402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521693 0.000000 3 C 2.546373 1.481897 0.000000 4 C 2.896412 2.487094 1.342088 0.000000 5 C 2.487085 2.896457 2.425346 1.448231 0.000000 6 C 1.481901 2.546388 2.817972 2.425334 1.342090 7 H 1.125244 2.168142 3.300216 3.691371 3.215718 8 H 2.168418 1.125305 2.121801 3.210028 3.682031 9 H 3.527231 2.191359 1.101282 2.133553 3.438424 10 H 3.995526 3.495345 2.138315 1.100533 2.185726 11 H 3.495347 3.995588 3.392885 2.185737 1.100540 12 H 2.191371 3.527254 3.919200 3.438414 2.133555 13 H 2.166828 1.125570 2.119978 3.208372 3.684189 14 H 1.125658 2.167102 3.288684 3.674672 3.202602 15 C 4.844460 5.184086 4.937800 4.427366 4.035492 16 C 4.294717 4.521426 4.597860 4.502742 4.277378 17 C 4.527189 4.288314 4.163948 4.280216 4.499767 18 C 5.188958 4.838861 4.239779 4.038389 4.424366 19 H 4.220601 4.686285 5.077763 5.085716 4.673275 20 H 4.691727 4.213803 4.242537 4.675741 5.082898 21 O 5.929747 5.323896 4.476808 4.313205 5.001855 22 O 5.329043 5.925620 5.707420 5.004576 4.310626 23 O 5.357514 5.352681 4.739979 4.162038 4.159071 6 7 8 9 10 6 C 0.000000 7 H 2.122423 0.000000 8 H 3.292105 2.257518 0.000000 9 H 3.919197 4.202181 2.509491 0.000000 10 H 3.392867 4.766027 4.133122 2.496285 0.000000 11 H 2.138330 4.138067 4.754863 4.312090 2.462483 12 H 1.101282 2.505181 4.193000 5.020383 4.312076 13 H 3.296871 2.881533 1.800692 2.503184 4.129130 14 H 2.119377 1.800728 2.890504 4.189230 4.745850 15 C 4.237527 4.516337 5.033713 5.591291 4.727995 16 C 4.161540 3.730500 4.098699 5.193028 5.033502 17 C 4.595391 4.119463 3.709933 4.493925 4.691895 18 C 4.935520 5.054012 4.497003 4.455443 4.093405 19 H 4.240331 3.423015 4.219616 5.757226 5.767354 20 H 5.075333 4.238929 3.404300 4.390826 5.143909 21 O 5.705378 5.939988 5.004574 4.420072 4.108838 22 O 4.474813 5.021497 5.920563 6.470152 5.275819 23 O 4.737814 5.245767 5.226102 5.183283 4.158902 11 12 13 14 15 11 H 0.000000 12 H 2.496300 0.000000 13 H 4.757260 4.198523 0.000000 14 H 4.124121 2.507560 2.253271 0.000000 15 C 4.085491 4.449414 6.308604 5.895045 0.000000 16 C 4.684803 4.487747 5.618954 5.351778 1.497303 17 C 5.026655 5.187429 5.340607 5.627486 2.303705 18 C 4.720829 5.586184 5.887148 6.312943 2.272710 19 H 5.137507 4.384600 5.723546 5.163748 2.267895 20 H 5.761180 5.751964 5.149041 5.732528 3.379234 21 O 5.269374 6.465704 6.271926 7.029699 3.403825 22 O 4.101129 4.414170 7.027979 6.279692 1.216728 23 O 4.151022 5.178005 6.449598 6.453808 1.409181 16 17 18 19 20 16 C 0.000000 17 C 1.348676 0.000000 18 C 2.303709 1.497303 0.000000 19 H 1.090238 2.216501 3.379239 0.000000 20 H 2.216497 1.090238 2.267897 2.761412 0.000000 21 O 3.504473 2.506878 1.216726 4.564789 2.925521 22 O 2.506876 3.504471 3.403828 2.925514 4.564785 23 O 2.356148 2.356147 1.409186 3.382657 3.382659 21 22 23 21 O 0.000000 22 O 4.446503 0.000000 23 O 2.241651 2.241650 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): 1.1071746 0.5195564 0.4536609 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 432.4816788125 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.940132147572E-01 A.U. after 11 cycles Convg = 0.5686D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.33D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.69D-02 Max=4.60D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=4.23D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.12D-04 Max=9.14D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.28D-04 Max=1.72D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.53D-05 Max=1.88D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.14D-06 Max=4.98D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.77D-07 Max=9.23D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.05D-07 Max=8.08D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.10D-08 Max=8.26D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.05D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000195101 0.000006334 0.000080736 2 6 -0.000172472 0.000000459 0.000063724 3 6 -0.000134126 0.000005440 0.000039013 4 6 -0.000094873 -0.000003378 -0.000001690 5 6 -0.000083929 0.000004216 -0.000009992 6 6 -0.000128366 -0.000006568 0.000027125 7 1 -0.000026240 -0.000001374 0.000014261 8 1 -0.000016179 0.000001565 0.000005364 9 1 -0.000012019 0.000000456 0.000003654 10 1 -0.000006779 0.000000568 -0.000003772 11 1 -0.000006078 -0.000002043 -0.000007983 12 1 -0.000010306 -0.000000668 0.000001610 13 1 -0.000012457 -0.000001066 0.000006890 14 1 -0.000005747 -0.000004047 0.000013160 15 6 0.000107953 -0.000000512 -0.000027679 16 6 0.000150592 0.000000857 -0.000050343 17 6 0.000150239 -0.000000778 -0.000050137 18 6 0.000107438 0.000000510 -0.000027424 19 1 0.000015243 -0.000000922 -0.000004194 20 1 0.000015229 0.000000893 -0.000004210 21 8 0.000124454 0.000001599 -0.000024652 22 8 0.000125494 -0.000001568 -0.000025136 23 8 0.000108027 0.000000028 -0.000018326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195101 RMS 0.000060607 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 18.63488 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001490 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.051505 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04251 -18.63488 2 -0.04247 -18.37606 3 -0.04243 -18.11724 4 -0.04238 -17.85842 5 -0.04234 -17.59960 6 -0.04229 -17.34078 7 -0.04224 -17.08196 8 -0.04218 -16.82314 9 -0.04212 -16.56432 10 -0.04206 -16.30550 11 -0.04200 -16.04668 12 -0.04193 -15.78786 13 -0.04186 -15.52904 14 -0.04178 -15.27021 15 -0.04170 -15.01139 16 -0.04161 -14.75256 17 -0.04152 -14.49373 18 -0.04142 -14.23490 19 -0.04131 -13.97607 20 -0.04120 -13.71723 21 -0.04107 -13.45840 22 -0.04094 -13.19956 23 -0.04081 -12.94072 24 -0.04066 -12.68189 25 -0.04050 -12.42305 26 -0.04034 -12.16421 27 -0.04016 -11.90537 28 -0.03997 -11.64653 29 -0.03977 -11.38769 30 -0.03956 -11.12885 31 -0.03933 -10.87001 32 -0.03910 -10.61117 33 -0.03885 -10.35233 34 -0.03858 -10.09349 35 -0.03830 -9.83465 36 -0.03801 -9.57582 37 -0.03771 -9.31698 38 -0.03738 -9.05814 39 -0.03705 -8.79931 40 -0.03670 -8.54047 41 -0.03633 -8.28164 42 -0.03594 -8.02280 43 -0.03554 -7.76397 44 -0.03512 -7.50514 45 -0.03468 -7.24632 46 -0.03422 -6.98749 47 -0.03374 -6.72867 48 -0.03324 -6.46984 49 -0.03271 -6.21102 50 -0.03216 -5.95221 51 -0.03158 -5.69339 52 -0.03096 -5.43457 53 -0.03031 -5.17576 54 -0.02963 -4.91695 55 -0.02889 -4.65813 56 -0.02811 -4.39932 57 -0.02727 -4.14051 58 -0.02636 -3.88170 59 -0.02537 -3.62289 60 -0.02428 -3.36408 61 -0.02309 -3.10526 62 -0.02176 -2.84645 63 -0.02029 -2.58764 64 -0.01866 -2.32882 65 -0.01684 -2.07002 66 -0.01482 -1.81123 67 -0.01259 -1.55246 68 -0.01017 -1.29372 69 -0.00760 -1.03499 70 -0.00499 -0.77626 71 -0.00258 -0.51754 72 -0.00074 -0.25881 73 0.00000 0.00000 74 -0.00088 0.25887 75 -0.00360 0.51765 76 -0.00798 0.77644 77 -0.01366 1.03523 78 -0.02033 1.29402 79 -0.02774 1.55282 80 -0.03573 1.81162 81 -0.04417 2.07043 82 -0.05291 2.32925 83 -0.06180 2.58807 84 -0.07062 2.84689 85 -0.07913 3.10571 86 -0.08700 3.36451 87 -0.09390 3.62328 88 -0.09946 3.88191 89 -0.10338 4.13999 90 -0.10566 4.39592 91 -0.10678 4.64825 92 -0.10738 4.90166 93 -0.10779 5.15854 94 -0.10811 5.41676 95 -0.10835 5.67548 96 -0.10852 5.93429 97 -0.10863 6.19304 98 -0.10865 6.32211 99 -0.10866 6.38672 -------------------------------------------------------------------------- Total number of points: 98 Total number of gradient calculations: 102 Total number of Hessian calculations: 99 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.960535 0.760893 -0.310664 2 6 0 -2.955279 -0.760786 -0.314544 3 6 0 -2.173764 -1.408954 0.764869 4 6 0 -1.498876 -0.724098 1.701190 5 6 0 -1.496319 0.724130 1.699388 6 6 0 -2.171610 1.409017 0.763376 7 1 0 -2.577705 1.132465 -1.301396 8 1 0 -2.558070 -1.124967 -1.302424 9 1 0 -2.184080 -2.510155 0.756444 10 1 0 -0.929666 -1.231236 2.494906 11 1 0 -0.922912 1.231233 2.490108 12 1 0 -2.178388 2.510224 0.752443 13 1 0 -4.016274 -1.130236 -0.245964 14 1 0 -4.023127 1.122948 -0.227485 15 6 0 1.865874 1.136323 -0.494000 16 6 0 1.103369 0.674353 -1.696949 17 6 0 1.103203 -0.674323 -1.696892 18 6 0 1.865646 -1.136387 -0.493940 19 1 0 0.655887 1.380750 -2.396507 20 1 0 0.655517 -1.380662 -2.396379 21 8 0 2.155909 -2.223298 -0.030482 22 8 0 2.156289 2.223205 -0.030562 23 8 0 2.317396 -0.000056 0.206402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521693 0.000000 3 C 2.546373 1.481897 0.000000 4 C 2.896412 2.487094 1.342088 0.000000 5 C 2.487085 2.896457 2.425346 1.448231 0.000000 6 C 1.481901 2.546388 2.817972 2.425334 1.342090 7 H 1.125244 2.168142 3.300216 3.691371 3.215718 8 H 2.168418 1.125305 2.121801 3.210028 3.682031 9 H 3.527231 2.191359 1.101282 2.133553 3.438424 10 H 3.995526 3.495345 2.138315 1.100533 2.185726 11 H 3.495347 3.995588 3.392885 2.185737 1.100540 12 H 2.191371 3.527254 3.919200 3.438414 2.133555 13 H 2.166828 1.125570 2.119978 3.208372 3.684189 14 H 1.125658 2.167102 3.288684 3.674672 3.202602 15 C 4.844460 5.184086 4.937800 4.427366 4.035492 16 C 4.294717 4.521426 4.597860 4.502742 4.277378 17 C 4.527189 4.288314 4.163948 4.280216 4.499767 18 C 5.188958 4.838861 4.239779 4.038389 4.424366 19 H 4.220601 4.686285 5.077763 5.085716 4.673275 20 H 4.691727 4.213803 4.242537 4.675741 5.082898 21 O 5.929747 5.323896 4.476808 4.313205 5.001855 22 O 5.329043 5.925620 5.707420 5.004576 4.310626 23 O 5.357514 5.352681 4.739979 4.162038 4.159071 6 7 8 9 10 6 C 0.000000 7 H 2.122423 0.000000 8 H 3.292105 2.257518 0.000000 9 H 3.919197 4.202181 2.509491 0.000000 10 H 3.392867 4.766027 4.133122 2.496285 0.000000 11 H 2.138330 4.138067 4.754863 4.312090 2.462483 12 H 1.101282 2.505181 4.193000 5.020383 4.312076 13 H 3.296871 2.881533 1.800692 2.503184 4.129130 14 H 2.119377 1.800728 2.890504 4.189230 4.745850 15 C 4.237527 4.516337 5.033713 5.591291 4.727995 16 C 4.161540 3.730500 4.098699 5.193028 5.033502 17 C 4.595391 4.119463 3.709933 4.493925 4.691895 18 C 4.935520 5.054012 4.497003 4.455443 4.093405 19 H 4.240331 3.423015 4.219616 5.757226 5.767354 20 H 5.075333 4.238929 3.404300 4.390826 5.143909 21 O 5.705378 5.939988 5.004574 4.420072 4.108838 22 O 4.474813 5.021497 5.920563 6.470152 5.275819 23 O 4.737814 5.245767 5.226102 5.183283 4.158902 11 12 13 14 15 11 H 0.000000 12 H 2.496300 0.000000 13 H 4.757260 4.198523 0.000000 14 H 4.124121 2.507560 2.253271 0.000000 15 C 4.085491 4.449414 6.308604 5.895045 0.000000 16 C 4.684803 4.487747 5.618954 5.351778 1.497303 17 C 5.026655 5.187429 5.340607 5.627486 2.303705 18 C 4.720829 5.586184 5.887148 6.312943 2.272710 19 H 5.137507 4.384600 5.723546 5.163748 2.267895 20 H 5.761180 5.751964 5.149041 5.732528 3.379234 21 O 5.269374 6.465704 6.271926 7.029699 3.403825 22 O 4.101129 4.414170 7.027979 6.279692 1.216728 23 O 4.151022 5.178005 6.449598 6.453808 1.409181 16 17 18 19 20 16 C 0.000000 17 C 1.348676 0.000000 18 C 2.303709 1.497303 0.000000 19 H 1.090238 2.216501 3.379239 0.000000 20 H 2.216497 1.090238 2.267897 2.761412 0.000000 21 O 3.504473 2.506878 1.216726 4.564789 2.925521 22 O 2.506876 3.504471 3.403828 2.925514 4.564785 23 O 2.356148 2.356147 1.409186 3.382657 3.382659 21 22 23 21 O 0.000000 22 O 4.446503 0.000000 23 O 2.241651 2.241650 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): 1.1071746 0.5195564 0.4536609 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.55738 -1.46036 -1.42522 -1.39063 -1.27743 Alpha occ. eigenvalues -- -1.16637 -1.16562 -0.98707 -0.88621 -0.84714 Alpha occ. eigenvalues -- -0.83778 -0.83753 -0.69078 -0.65199 -0.65030 Alpha occ. eigenvalues -- -0.64384 -0.61379 -0.60942 -0.58372 -0.57033 Alpha occ. eigenvalues -- -0.56552 -0.56028 -0.55770 -0.51893 -0.49741 Alpha occ. eigenvalues -- -0.47304 -0.46661 -0.44836 -0.43970 -0.43750 Alpha occ. eigenvalues -- -0.43688 -0.42699 -0.42554 -0.32799 Alpha virt. eigenvalues -- -0.05517 0.00990 0.03890 0.03921 0.04840 Alpha virt. eigenvalues -- 0.06701 0.07652 0.08527 0.12319 0.12917 Alpha virt. eigenvalues -- 0.13398 0.13510 0.13712 0.13714 0.15105 Alpha virt. eigenvalues -- 0.15618 0.15639 0.16596 0.16898 0.17223 Alpha virt. eigenvalues -- 0.18068 0.18547 0.18679 0.20785 0.20879 Alpha virt. eigenvalues -- 0.21169 0.21417 0.21999 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.128124 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.128019 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.162524 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138348 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138431 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.162530 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.921937 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.922124 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.874414 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.864732 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.864712 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.874422 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.909837 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909771 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.684091 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.150902 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.150936 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.684089 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.810981 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.810989 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.228076 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.228099 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.251912 Mulliken atomic charges: 1 1 C -0.128124 2 C -0.128019 3 C -0.162524 4 C -0.138348 5 C -0.138431 6 C -0.162530 7 H 0.078063 8 H 0.077876 9 H 0.125586 10 H 0.135268 11 H 0.135288 12 H 0.125578 13 H 0.090163 14 H 0.090229 15 C 0.315909 16 C -0.150902 17 C -0.150936 18 C 0.315911 19 H 0.189019 20 H 0.189011 21 O -0.228076 22 O -0.228099 23 O -0.251912 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040168 2 C 0.040019 3 C -0.036938 4 C -0.003080 5 C -0.003143 6 C -0.036952 15 C 0.315909 16 C 0.038117 17 C 0.038075 18 C 0.315911 21 O -0.228076 22 O -0.228099 23 O -0.251912 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.040900 2 C -0.040569 3 C -0.115202 4 C -0.117931 5 C -0.118143 6 C -0.115101 7 H 0.020056 8 H 0.019586 9 H 0.104843 10 H 0.119921 11 H 0.119939 12 H 0.104826 13 H 0.036830 14 H 0.036803 15 C 1.096005 16 C -0.218172 17 C -0.218264 18 C 1.096036 19 H 0.195840 20 H 0.195865 21 O -0.667227 22 O -0.667238 23 O -0.827791 Sum of APT charges= 0.00001 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.015959 2 C 0.015847 3 C -0.010358 4 C 0.001990 5 C 0.001796 6 C -0.010275 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 1.096005 16 C -0.022332 17 C -0.022400 18 C 1.096036 19 H 0.000000 20 H 0.000000 21 O -0.667227 22 O -0.667238 23 O -0.827791 Sum of APT charges= 0.00001 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7395 Y= 0.0003 Z= -3.9803 Tot= 4.8319 N-N= 4.324816788125D+02 E-N=-7.678637416871D+02 KE=-4.641690802677D+01 Exact polarizability: 53.606 0.013 132.862 30.972 -0.012 75.544 Approx polarizability: 39.318 0.019 113.862 25.781 -0.012 59.249 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000195101 0.000006334 0.000080736 2 6 -0.000172472 0.000000459 0.000063724 3 6 -0.000134126 0.000005440 0.000039013 4 6 -0.000094873 -0.000003378 -0.000001690 5 6 -0.000083929 0.000004216 -0.000009992 6 6 -0.000128366 -0.000006568 0.000027125 7 1 -0.000026240 -0.000001374 0.000014261 8 1 -0.000016179 0.000001565 0.000005364 9 1 -0.000012019 0.000000456 0.000003654 10 1 -0.000006779 0.000000568 -0.000003772 11 1 -0.000006078 -0.000002043 -0.000007983 12 1 -0.000010306 -0.000000668 0.000001610 13 1 -0.000012457 -0.000001066 0.000006890 14 1 -0.000005747 -0.000004047 0.000013160 15 6 0.000107953 -0.000000512 -0.000027679 16 6 0.000150592 0.000000857 -0.000050343 17 6 0.000150239 -0.000000778 -0.000050137 18 6 0.000107438 0.000000510 -0.000027424 19 1 0.000015243 -0.000000922 -0.000004194 20 1 0.000015229 0.000000893 -0.000004210 21 8 0.000124454 0.000001599 -0.000024652 22 8 0.000125494 -0.000001568 -0.000025136 23 8 0.000108027 0.000000028 -0.000018326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195101 RMS 0.000060607 This type of calculation cannot be archived. NO HUMAN INVESTIGATION CAN BECOME REAL SCIENCE WITHOUT GOING THROUGH MATHEMATICAL PEOPLE. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 0 days 0 hours 4 minutes 34.0 seconds. File lengths (MBytes): RWF= 43 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 06 12:58:03 2012.