Entering Link 1 = C:\G09W\l1.exe PID= 4892. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 05-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\lkb110\COMPUTATIONAL LABS (M. BEARPARK)\2nd diels alder\TS 2_IRC_SE_AM1.chk ---------------------------------------------------- # irc=(maxpoints=100,calcall) ram1 geom=connectivity ---------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,116=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,42=100,44=3,71=1/23(3); 2/29=1/2; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=700000,71=2,116=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; -------------- TS2_IRC_SE_AM1 -------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 2.30668 0.69824 -0.66361 C 2.30656 -0.69851 -0.66357 C 1.37055 -1.35552 0.13426 C 0.96598 -0.76098 1.43896 C 0.966 0.7611 1.43888 C 1.37079 1.35547 0.13418 O -2.07734 0.00005 0.27396 C -0.29209 0.70505 -1.0998 C -0.29212 -0.70508 -1.09974 C -1.4251 1.13984 -0.23843 O -1.88593 2.21882 0.09795 C -1.42519 -1.13979 -0.2384 O -1.88606 -2.21873 0.09802 H 0.06622 1.34696 -1.90806 H 0.06597 -1.34701 -1.90809 H -0.04475 -1.14585 1.74509 H 1.69308 -1.1305 2.21551 H -0.04477 1.14604 1.74479 H 1.69297 1.13068 2.21552 H 1.21164 -2.44134 0.03088 H 2.91488 -1.25488 -1.39108 H 2.9151 1.25447 -1.39115 H 1.21203 2.4413 0.03067 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306676 0.698240 -0.663607 2 6 0 2.306561 -0.698510 -0.663571 3 6 0 1.370548 -1.355517 0.134257 4 6 0 0.965977 -0.760978 1.438963 5 6 0 0.965997 0.761100 1.438882 6 6 0 1.370791 1.355468 0.134179 7 8 0 -2.077337 0.000053 0.273962 8 6 0 -0.292093 0.705052 -1.099797 9 6 0 -0.292116 -0.705076 -1.099738 10 6 0 -1.425104 1.139840 -0.238429 11 8 0 -1.885930 2.218819 0.097951 12 6 0 -1.425191 -1.139785 -0.238400 13 8 0 -1.886064 -2.218731 0.098022 14 1 0 0.066221 1.346959 -1.908061 15 1 0 0.065970 -1.347009 -1.908086 16 1 0 -0.044752 -1.145850 1.745086 17 1 0 1.693077 -1.130499 2.215513 18 1 0 -0.044773 1.146042 1.744787 19 1 0 1.692970 1.130680 2.215523 20 1 0 1.211640 -2.441342 0.030878 21 1 0 2.914883 -1.254880 -1.391079 22 1 0 2.915095 1.254466 -1.391146 23 1 0 1.212034 2.441300 0.030669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396750 0.000000 3 C 2.393918 1.394385 0.000000 4 C 2.889220 2.494337 1.489770 0.000000 5 C 2.494359 2.889270 2.519083 1.522078 0.000000 6 C 1.394378 2.393929 2.710985 2.519063 1.489758 7 O 4.537188 4.537128 3.707425 3.346364 3.346359 8 C 2.635129 2.985512 2.921166 3.190186 2.833871 9 C 2.985503 2.635035 2.170315 2.833888 3.190159 10 C 3.781794 4.181579 3.765816 3.484827 2.945196 11 O 4.524387 5.164079 4.835478 4.337150 3.472251 12 C 4.181623 3.781728 2.828704 2.945288 3.484884 13 O 5.164094 4.524290 3.369268 3.472362 4.337228 14 H 2.643698 3.278997 3.629836 4.056541 3.514947 15 H 3.279106 2.643789 2.423460 3.515136 4.056645 16 H 3.838187 3.395646 2.154485 1.124015 2.179870 17 H 3.465562 2.975248 2.118085 1.126167 2.170242 18 H 3.395614 3.838142 3.294653 2.179878 1.124017 19 H 2.975404 3.465778 3.258344 2.170239 1.126167 20 H 3.396821 2.172228 1.102249 2.206054 3.506915 21 H 2.171131 1.099487 2.172959 3.471500 3.983844 22 H 1.099488 2.171127 3.394774 3.983791 3.471519 23 H 2.172215 3.396817 3.801537 3.506911 2.206053 6 7 8 9 10 6 C 0.000000 7 O 3.707597 0.000000 8 C 2.170466 2.360368 0.000000 9 C 2.921242 2.360355 1.410129 0.000000 10 C 2.828844 1.409634 1.488190 2.330071 0.000000 11 O 3.369410 2.233951 2.503279 3.538907 1.220535 12 C 3.765982 1.409624 2.330095 1.488198 2.279626 13 O 4.835629 2.233952 3.538930 2.503288 3.406712 14 H 2.423370 3.342188 1.092576 2.234422 2.248248 15 H 3.629984 3.342107 2.234389 1.092580 3.345964 16 H 3.294749 2.758388 3.402995 2.889376 3.326271 17 H 3.258197 4.389054 4.278017 3.887527 4.571578 18 H 2.154469 2.758248 2.889169 3.402813 2.416298 19 H 2.118094 4.388986 3.887542 4.278028 3.967915 20 H 3.801547 4.103276 3.665983 2.560116 4.455312 21 H 3.394782 5.410128 3.769731 3.266804 5.089084 22 H 2.172945 5.410223 3.266924 3.769738 4.492129 23 H 1.102248 4.103516 2.560255 3.666057 2.953084 11 12 13 14 15 11 O 0.000000 12 C 3.406704 0.000000 13 O 4.437550 1.220536 0.000000 14 H 2.931743 3.346038 4.533203 0.000000 15 H 4.533125 2.248189 2.931690 2.693968 0.000000 16 H 4.174205 2.416581 2.693385 4.424013 3.660381 17 H 5.339597 3.968043 4.298635 5.078220 4.438291 18 H 2.693098 3.326197 4.174192 3.660052 4.423918 19 H 4.298452 4.571617 5.339649 4.438135 5.078408 20 H 5.596118 2.952869 3.106418 4.407118 2.503939 21 H 6.109959 4.492011 5.118156 3.892520 2.896911 22 H 5.118323 5.089140 6.109979 2.896868 3.892610 23 H 3.106671 4.455505 5.596305 2.503826 4.407212 16 17 18 19 20 16 H 0.000000 17 H 1.800441 0.000000 18 H 2.291892 2.902473 0.000000 19 H 2.902340 2.261180 1.800439 0.000000 20 H 2.489041 2.592820 4.169578 4.214700 0.000000 21 H 4.313567 3.809959 4.935347 4.493501 2.516087 22 H 4.935398 4.493258 4.313542 3.810115 4.310789 23 H 4.169698 4.214582 2.489068 2.592800 4.882642 21 22 23 21 H 0.000000 22 H 2.509345 0.000000 23 H 4.310778 2.516059 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2200837 0.8808180 0.6753926 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 470.5570575948 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) = -0.504198460631E-01 A.U. after 17 cycles Convg = 0.3987D-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=2.63D-01 Max=4.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.50D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.29D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.39D-09 Max=1.08D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.37D-09 Max=8.70D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 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 -- -1.55555 -1.45667 -1.44457 -1.36911 -1.23238 Alpha occ. eigenvalues -- -1.19013 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81028 -0.67967 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64681 -0.63204 -0.59050 -0.58329 -0.57027 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52326 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13248 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148982 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148953 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080716 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151511 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.151510 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080701 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.264529 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.205223 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.205155 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.677299 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.263260 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677306 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.263258 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.829370 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.829388 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.892507 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.897103 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892506 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.897100 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.861888 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.859922 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.859924 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.861890 Mulliken atomic charges: 1 1 C -0.148982 2 C -0.148953 3 C -0.080716 4 C -0.151511 5 C -0.151510 6 C -0.080701 7 O -0.264529 8 C -0.205223 9 C -0.205155 10 C 0.322701 11 O -0.263260 12 C 0.322694 13 O -0.263258 14 H 0.170630 15 H 0.170612 16 H 0.107493 17 H 0.102897 18 H 0.107494 19 H 0.102900 20 H 0.138112 21 H 0.140078 22 H 0.140076 23 H 0.138110 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008906 2 C -0.008876 3 C 0.057397 4 C 0.058879 5 C 0.058883 6 C 0.057409 7 O -0.264529 8 C -0.034593 9 C -0.034542 10 C 0.322701 11 O -0.263260 12 C 0.322694 13 O -0.263258 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.157143 2 C -0.157037 3 C -0.119500 4 C -0.063158 5 C -0.063189 6 C -0.119327 7 O -0.819606 8 C -0.136218 9 C -0.135945 10 C 1.155050 11 O -0.718167 12 C 1.154961 13 O -0.718150 14 H 0.094462 15 H 0.094426 16 H 0.057108 17 H 0.058135 18 H 0.057110 19 H 0.058145 20 H 0.098368 21 H 0.140656 22 H 0.140651 23 H 0.098349 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.016492 2 C -0.016381 3 C -0.021132 4 C 0.052085 5 C 0.052066 6 C -0.020978 7 O -0.819606 8 C -0.041756 9 C -0.041519 10 C 1.155050 11 O -0.718167 12 C 1.154961 13 O -0.718150 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2722 Y= -0.0002 Z= -1.7787 Tot= 5.5642 N-N= 4.705570575948D+02 E-N=-8.432656856421D+02 KE=-4.715040941161D+01 Exact polarizability: 112.813 -0.001 122.737 -7.069 0.000 70.265 Approx polarizability: 87.615 -0.002 117.866 -8.108 0.000 51.675 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001561 0.000006102 -0.000000385 2 6 -0.000000155 -0.000003598 -0.000000770 3 6 -0.000003685 -0.000001412 0.000002426 4 6 -0.000002556 -0.000002664 -0.000001978 5 6 0.000000573 -0.000000557 0.000000231 6 6 -0.000005458 0.000000308 -0.000002545 7 8 0.000002762 0.000002561 0.000000812 8 6 0.000007658 -0.000014082 0.000015935 9 6 -0.000003267 0.000009540 -0.000004050 10 6 0.000001023 0.000005866 -0.000006498 11 8 0.000000800 0.000001295 0.000001673 12 6 0.000007849 -0.000002535 0.000007218 13 8 0.000000723 0.000001048 -0.000001623 14 1 -0.000007152 -0.000002968 -0.000003326 15 1 0.000004412 0.000000766 -0.000000602 16 1 -0.000003392 -0.000000607 -0.000004508 17 1 0.000000139 0.000000202 0.000000016 18 1 -0.000001181 0.000000395 -0.000000939 19 1 0.000000487 0.000000127 -0.000000369 20 1 -0.000000494 0.000000277 -0.000000860 21 1 -0.000000084 -0.000000434 0.000000036 22 1 0.000000033 0.000000340 -0.000000096 23 1 -0.000000597 0.000000029 0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015935 RMS 0.000004009 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2654 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.374394 0.693334 -0.658312 2 6 0 2.374281 -0.693605 -0.658277 3 6 0 1.418692 -1.351589 0.133765 4 6 0 1.031139 -0.761047 1.446910 5 6 0 1.031160 0.761167 1.446831 6 6 0 1.418939 1.351540 0.133690 7 8 0 -2.011791 0.000053 0.280338 8 6 0 -0.214106 0.711666 -1.079859 9 6 0 -0.214128 -0.711693 -1.079796 10 6 0 -1.359230 1.139826 -0.231152 11 8 0 -1.821321 2.218608 0.105622 12 6 0 -1.359318 -1.139773 -0.231122 13 8 0 -1.821455 -2.218521 0.105694 14 1 0 0.116243 1.340814 -1.911466 15 1 0 0.115992 -1.340863 -1.911485 16 1 0 0.021070 -1.145200 1.757025 17 1 0 1.761489 -1.131873 2.219038 18 1 0 0.021047 1.145391 1.756727 19 1 0 1.761382 1.132051 2.219052 20 1 0 1.274682 -2.440356 0.036012 21 1 0 2.989393 -1.257673 -1.374047 22 1 0 2.989604 1.257256 -1.374115 23 1 0 1.275072 2.440312 0.035800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386939 0.000000 3 C 2.392167 1.404786 0.000000 4 C 2.889900 2.498078 1.491070 0.000000 5 C 2.498101 2.889951 2.517551 1.522214 0.000000 6 C 1.404778 2.392177 2.703129 2.517530 1.491057 7 O 4.538758 4.538699 3.690072 3.346579 3.346574 8 C 2.622665 2.975276 2.897574 3.178692 2.817322 9 C 2.975264 2.622569 2.132674 2.817334 3.178664 10 C 3.784412 4.181270 3.749289 3.484692 2.944992 11 O 4.529248 5.164068 4.821284 4.337502 3.472696 12 C 4.181313 3.784348 2.809866 2.945083 3.484750 13 O 5.164083 4.529152 3.354238 3.472807 4.337580 14 H 2.662494 3.287565 3.623310 4.066146 3.528629 15 H 3.287671 2.662582 2.424910 3.528810 4.066245 16 H 3.840859 3.402238 2.151957 1.124271 2.179619 17 H 3.462107 2.974313 2.124653 1.125657 2.171011 18 H 3.402207 3.840815 3.289730 2.179627 1.124273 19 H 2.974472 3.462324 3.261031 2.171008 1.125657 20 H 3.392855 2.177680 1.102592 2.206814 3.507059 21 H 2.167239 1.099482 2.179316 3.469755 3.983434 22 H 1.099484 2.167235 3.398167 3.983380 3.469775 23 H 2.177667 3.392852 3.795884 3.507055 2.206814 6 7 8 9 10 6 C 0.000000 7 O 3.690248 0.000000 8 C 2.132833 2.363937 0.000000 9 C 2.897652 2.363925 1.423359 0.000000 10 C 2.810010 1.409447 1.488265 2.336575 0.000000 11 O 3.354381 2.233560 2.501875 3.546118 1.220948 12 C 3.749458 1.409437 2.336598 1.488274 2.279599 13 O 4.821439 2.233562 3.546139 2.501883 3.406702 14 H 2.424829 3.336192 1.093859 2.239108 2.245189 15 H 3.623458 3.336106 2.239072 1.093864 3.339703 16 H 3.289827 2.761291 3.398701 2.879375 3.328576 17 H 3.260883 4.390610 4.264310 3.868064 4.571973 18 H 2.151940 2.761151 2.879172 3.398519 2.420095 19 H 2.124659 4.390543 3.868086 4.264321 3.967592 20 H 3.795896 4.100756 3.660178 2.539657 4.452705 21 H 3.398175 5.415783 3.771903 3.263008 5.095561 22 H 2.179302 5.415877 3.263130 3.771907 4.498057 23 H 1.102590 4.100992 2.539796 3.660247 2.949928 11 12 13 14 15 11 O 0.000000 12 C 3.406694 0.000000 13 O 4.437129 1.220948 0.000000 14 H 2.931437 3.339782 4.526862 0.000000 15 H 4.526780 2.245127 2.931380 2.681678 0.000000 16 H 4.175731 2.420377 2.697000 4.432510 3.674950 17 H 5.341233 3.967717 4.299362 5.087443 4.451130 18 H 2.696713 3.328501 4.175719 3.674628 4.432409 19 H 4.299180 4.572013 5.341285 4.450982 5.087627 20 H 5.594285 2.949718 3.104856 4.408163 2.518768 21 H 6.116937 4.497940 5.124170 3.911003 2.924414 22 H 5.124336 5.095616 6.116956 2.924369 3.911092 23 H 3.105105 4.452894 5.594469 2.518655 4.408250 16 17 18 19 20 16 H 0.000000 17 H 1.800748 0.000000 18 H 2.290590 2.903239 0.000000 19 H 2.903106 2.263924 1.800746 0.000000 20 H 2.492160 2.591276 4.170136 4.214811 0.000000 21 H 4.315925 3.799189 4.938374 4.486552 2.515400 22 H 4.938423 4.486308 4.315902 3.799349 4.312975 23 H 4.170255 4.214693 2.492185 2.591261 4.880668 21 22 23 21 H 0.000000 22 H 2.514929 0.000000 23 H 4.312964 2.515373 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2225231 0.8830970 0.6764321 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 470.7774931793 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.513512008787E-01 A.U. after 14 cycles Convg = 0.3490D-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=2.58D-01 Max=4.92D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.96D-02 Max=3.12D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.50D-03 Max=1.14D-01 LinEq1: Iter= 3 NonCon= 72 RMS=2.79D-03 Max=4.75D-02 LinEq1: Iter= 4 NonCon= 72 RMS=5.76D-04 Max=6.38D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.08D-05 Max=1.08D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.33D-05 Max=1.54D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.15D-06 Max=2.20D-05 LinEq1: Iter= 8 NonCon= 55 RMS=3.02D-07 Max=2.30D-06 LinEq1: Iter= 9 NonCon= 8 RMS=5.05D-08 Max=5.99D-07 LinEq1: Iter= 10 NonCon= 0 RMS=8.62D-09 Max=7.36D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 102.14 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 0.001892572 -0.002705503 -0.001658754 2 6 0.001891449 0.002707625 -0.001659262 3 6 -0.010355710 0.002190204 -0.004923779 4 6 0.000218056 -0.000070183 0.000152196 5 6 0.000221338 0.000066842 0.000155164 6 6 -0.010355963 -0.002189643 -0.004926782 7 8 0.000484253 0.000002589 -0.001038690 8 6 0.008077870 0.004794309 0.006998073 9 6 0.008067961 -0.004799896 0.006980046 10 6 0.000335752 0.000059515 -0.000191137 11 8 -0.000203521 -0.000235383 -0.000068755 12 6 0.000342581 -0.000056238 -0.000176851 13 8 -0.000203860 0.000237608 -0.000072046 14 1 -0.000848945 -0.000570437 -0.000245509 15 1 -0.000837263 0.000568350 -0.000242353 16 1 0.000053678 0.000038766 0.000179388 17 1 0.000143436 -0.000057754 -0.000205869 18 1 0.000055843 -0.000038983 0.000182996 19 1 0.000143793 0.000057993 -0.000206081 20 1 -0.000011565 0.000091092 -0.000075192 21 1 0.000450028 -0.000106028 0.000558816 22 1 0.000450111 0.000105908 0.000558612 23 1 -0.000011893 -0.000090754 -0.000074231 ------------------------------------------------------------------- Cartesian Forces: Max 0.010355963 RMS 0.002897837 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 = 0.26537 NET REACTION COORDINATE UP TO THIS POINT = 0.26537 # 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 2.377358 0.688709 -0.660891 2 6 0 2.377244 -0.688977 -0.660854 3 6 0 1.401814 -1.347863 0.125586 4 6 0 1.031483 -0.761126 1.447129 5 6 0 1.031512 0.761242 1.447054 6 6 0 1.402052 1.347814 0.125506 7 8 0 -2.011211 0.000055 0.279084 8 6 0 -0.201037 0.718847 -1.067865 9 6 0 -0.201069 -0.718882 -1.067822 10 6 0 -1.358622 1.139812 -0.231577 11 8 0 -1.821627 2.218405 0.105579 12 6 0 -1.358699 -1.139755 -0.231533 13 8 0 -1.821761 -2.218315 0.105649 14 1 0 0.101720 1.333802 -1.921418 15 1 0 0.101596 -1.333871 -1.921383 16 1 0 0.021889 -1.144413 1.760681 17 1 0 1.764504 -1.133226 2.215217 18 1 0 0.021892 1.144607 1.760430 19 1 0 1.764428 1.133392 2.215219 20 1 0 1.274376 -2.439637 0.034555 21 1 0 2.999292 -1.260655 -1.364112 22 1 0 2.999505 1.260240 -1.364181 23 1 0 1.274755 2.439593 0.034350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377686 0.000000 3 C 2.391203 1.415656 0.000000 4 C 2.890873 2.501974 1.492609 0.000000 5 C 2.501997 2.890918 2.516291 1.522368 0.000000 6 C 1.415649 2.391209 2.695677 2.516274 1.492600 7 O 4.540631 4.540571 3.672763 3.346896 3.346898 8 C 2.610490 2.965663 2.874848 3.167747 2.801034 9 C 2.965668 2.610405 2.095012 2.801062 3.167747 10 C 3.787525 4.181560 3.733109 3.484856 2.945142 11 O 4.534195 5.164379 4.807207 4.337925 3.473224 12 C 4.181596 3.787451 2.791286 2.945205 3.484903 13 O 5.164394 4.534098 3.339090 3.473322 4.338006 14 H 2.680224 3.295249 3.615494 4.074346 3.541037 15 H 3.295264 2.680186 2.425046 3.541130 4.074385 16 H 3.843511 3.408659 2.149214 1.124501 2.179271 17 H 3.459339 2.973986 2.131706 1.125050 2.171718 18 H 3.408644 3.843479 3.284708 2.179277 1.124503 19 H 2.974128 3.459534 3.264151 2.171721 1.125051 20 H 3.389213 2.182825 1.102950 2.207207 3.507102 21 H 2.163641 1.099241 2.186032 3.467691 3.982822 22 H 1.099242 2.163636 3.402090 3.982775 3.467713 23 H 2.182816 3.389209 3.790684 3.507097 2.207207 6 7 8 9 10 6 C 0.000000 7 O 3.672929 0.000000 8 C 2.095145 2.368051 0.000000 9 C 2.874937 2.368046 1.437729 0.000000 10 C 2.791433 1.409146 1.488822 2.343923 0.000000 11 O 3.339227 2.233186 2.500392 3.553974 1.221233 12 C 3.733259 1.409138 2.343935 1.488831 2.279567 13 O 4.807353 2.233190 3.553984 2.500395 3.406646 14 H 2.425069 3.329500 1.094707 2.243617 2.241828 15 H 3.615575 3.329470 2.243598 1.094708 3.332685 16 H 3.284790 2.763771 3.394423 2.869009 3.330553 17 H 3.264019 4.391920 4.251136 3.848832 4.572463 18 H 2.149212 2.763674 2.868836 3.394305 2.423620 19 H 2.131711 4.391870 3.848837 4.251171 3.967404 20 H 3.790694 4.099632 3.656255 2.520550 4.451513 21 H 3.402095 5.421681 3.774692 3.259389 5.102577 22 H 2.186022 5.421776 3.259506 3.774708 4.504505 23 H 1.102948 4.099855 2.520676 3.656337 2.948698 11 12 13 14 15 11 O 0.000000 12 C 3.406638 0.000000 13 O 4.436720 1.221233 0.000000 14 H 2.930957 3.332719 4.519548 0.000000 15 H 4.519516 2.241815 2.930938 2.667673 0.000000 16 H 4.176895 2.423831 2.700267 4.439119 3.687797 17 H 5.342690 3.967496 4.299883 5.095373 4.462845 18 H 2.700025 3.330504 4.176913 3.687570 4.439026 19 H 4.299724 4.572495 5.342750 4.462794 5.095476 20 H 5.593535 2.948488 3.104851 4.409059 2.534527 21 H 6.124142 4.504379 5.130288 3.929087 2.951704 22 H 5.130457 5.102627 6.124161 2.951793 3.929092 23 H 3.105090 4.451685 5.593711 2.534524 4.409107 16 17 18 19 20 16 H 0.000000 17 H 1.800955 0.000000 18 H 2.289020 2.903799 0.000000 19 H 2.903695 2.266618 1.800941 0.000000 20 H 2.495164 2.588866 4.170631 4.214498 0.000000 21 H 4.317727 3.788474 4.940947 4.479728 2.514279 22 H 4.940983 4.479508 4.317724 3.788616 4.315278 23 H 4.170730 4.214388 2.495197 2.588847 4.879230 21 22 23 21 H 0.000000 22 H 2.520895 0.000000 23 H 4.315270 2.514264 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2248012 0.8852493 0.6773637 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 470.9835163593 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.541901188292E-01 A.U. after 14 cycles Convg = 0.3545D-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=2.51D-01 Max=4.78D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.72D-02 Max=2.47D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.01D-03 Max=1.01D-01 LinEq1: Iter= 3 NonCon= 72 RMS=2.27D-03 Max=3.56D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.86D-04 Max=6.51D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.38D-05 Max=9.60D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.25D-05 Max=1.35D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.01D-06 Max=2.04D-05 LinEq1: Iter= 8 NonCon= 53 RMS=2.87D-07 Max=2.25D-06 LinEq1: Iter= 9 NonCon= 8 RMS=4.91D-08 Max=5.86D-07 LinEq1: Iter= 10 NonCon= 0 RMS=8.35D-09 Max=6.99D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 101.34 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 0.003298523 -0.004531402 -0.002928617 2 6 0.003299698 0.004532060 -0.002928457 3 6 -0.020261145 0.004683539 -0.010319491 4 6 0.000347822 -0.000095914 0.000172035 5 6 0.000352148 0.000093899 0.000174475 6 6 -0.020264543 -0.004682280 -0.010319579 7 8 0.000932150 0.000001047 -0.002168588 8 6 0.016035211 0.008503811 0.014363266 9 6 0.016033136 -0.008504673 0.014364435 10 6 0.000741196 0.000085136 -0.000302288 11 8 -0.000498775 -0.000437238 -0.000142138 12 6 0.000743818 -0.000084219 -0.000299473 13 8 -0.000498601 0.000438878 -0.000142596 14 1 -0.001485447 -0.000923788 -0.000662313 15 1 -0.001482665 0.000921811 -0.000663267 16 1 0.000103223 0.000089224 0.000395334 17 1 0.000316712 -0.000144916 -0.000438650 18 1 0.000104021 -0.000089072 0.000396433 19 1 0.000317905 0.000144178 -0.000438992 20 1 -0.000037589 0.000166078 -0.000154961 21 1 0.000970809 -0.000271287 0.001099296 22 1 0.000970772 0.000271331 0.001099228 23 1 -0.000038379 -0.000166202 -0.000155093 ------------------------------------------------------------------- Cartesian Forces: Max 0.020264543 RMS 0.005710547 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 = 0.26528 NET REACTION COORDINATE UP TO THIS POINT = 0.53064 # 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 2.380031 0.684898 -0.663256 2 6 0 2.379918 -0.685167 -0.663220 3 6 0 1.384994 -1.343932 0.116960 4 6 0 1.031748 -0.761189 1.447176 5 6 0 1.031781 0.761303 1.447103 6 6 0 1.385230 1.343884 0.116881 7 8 0 -2.010655 0.000056 0.277696 8 6 0 -0.187778 0.725654 -1.055697 9 6 0 -0.187811 -0.725690 -1.055653 10 6 0 -1.357954 1.139834 -0.231768 11 8 0 -1.821969 2.218154 0.105483 12 6 0 -1.358029 -1.139776 -0.231722 13 8 0 -1.822102 -2.218063 0.105552 14 1 0 0.088310 1.326219 -1.929691 15 1 0 0.088201 -1.326293 -1.929650 16 1 0 0.022848 -1.143568 1.764631 17 1 0 1.767802 -1.134750 2.210734 18 1 0 0.022857 1.143763 1.764389 19 1 0 1.767735 1.134910 2.210734 20 1 0 1.273841 -2.438516 0.033002 21 1 0 3.009416 -1.263795 -1.353539 22 1 0 3.009629 1.263379 -1.353609 23 1 0 1.274213 2.438470 0.032796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370065 0.000000 3 C 2.390604 1.425666 0.000000 4 C 2.891878 2.505416 1.494606 0.000000 5 C 2.505440 2.891921 2.515164 1.522491 0.000000 6 C 1.425659 2.390608 2.687816 2.515148 1.494596 7 O 4.542303 4.542244 3.655485 3.347147 3.347151 8 C 2.597944 2.955929 2.851653 3.156314 2.784350 9 C 2.955934 2.597860 2.056930 2.784374 3.156317 10 C 3.790208 4.181921 3.716782 3.484740 2.944949 11 O 4.538571 5.164884 4.793036 4.338239 3.473650 12 C 4.181955 3.790133 2.772622 2.945006 3.484787 13 O 5.164898 4.538475 3.324109 3.473744 4.338321 14 H 2.695762 3.301679 3.605534 4.080512 3.551338 15 H 3.301686 2.695711 2.422931 3.551419 4.080546 16 H 3.846327 3.414728 2.147186 1.124665 2.178831 17 H 3.456264 2.972612 2.138735 1.124430 2.172527 18 H 3.414716 3.846297 3.279949 2.178836 1.124666 19 H 2.972749 3.456452 3.267268 2.172531 1.124431 20 H 3.385875 2.186862 1.103412 2.207243 3.506724 21 H 2.161023 1.098917 2.192609 3.465226 3.981916 22 H 1.098918 2.161019 3.405889 3.981869 3.465249 23 H 2.186855 3.385872 3.784960 3.506719 2.207244 6 7 8 9 10 6 C 0.000000 7 O 3.655649 0.000000 8 C 2.057062 2.372195 0.000000 9 C 2.851741 2.372191 1.451343 0.000000 10 C 2.772769 1.408782 1.489871 2.351213 0.000000 11 O 3.324244 2.232760 2.499295 3.561590 1.221401 12 C 3.716929 1.408774 2.351223 1.489879 2.279610 13 O 4.793180 2.232765 3.561598 2.499297 3.406566 14 H 2.422967 3.322186 1.095796 2.247335 2.238160 15 H 3.605609 3.322164 2.247319 1.095800 3.325049 16 H 3.280028 2.766583 3.390074 2.858846 3.332588 17 H 3.267141 4.393308 4.237330 3.828973 4.572733 18 H 2.147182 2.766494 2.858683 3.389966 2.427198 19 H 2.138739 4.393263 3.828981 4.237367 3.966834 20 H 3.784970 4.098100 3.651516 2.501074 4.449836 21 H 3.405892 5.427648 3.777389 3.255849 5.109767 22 H 2.192599 5.427743 3.255966 3.777406 4.511050 23 H 1.103410 4.098316 2.501195 3.651595 2.946990 11 12 13 14 15 11 O 0.000000 12 C 3.406558 0.000000 13 O 4.436217 1.221401 0.000000 14 H 2.930298 3.325075 4.511521 0.000000 15 H 4.511498 2.238153 2.930283 2.652512 0.000000 16 H 4.178192 2.427397 2.703872 4.444338 3.699374 17 H 5.344202 3.966917 4.300322 5.100997 4.472195 18 H 2.703639 3.332545 4.178216 3.699162 4.444251 19 H 4.300171 4.572766 5.344264 4.472157 5.101092 20 H 5.592304 2.946786 3.104630 4.408047 2.548487 21 H 6.131475 4.510923 5.136453 3.946262 2.978139 22 H 5.136621 5.109816 6.131494 2.978242 3.946260 23 H 3.104861 4.450001 5.592474 2.548494 4.408090 16 17 18 19 20 16 H 0.000000 17 H 1.801097 0.000000 18 H 2.287332 2.904424 0.000000 19 H 2.904325 2.269660 1.801084 0.000000 20 H 2.498082 2.585792 4.170778 4.213766 0.000000 21 H 4.319378 3.776546 4.943414 4.472091 2.512904 22 H 4.943448 4.471878 4.319378 3.776684 4.317369 23 H 4.170871 4.213662 2.498114 2.585778 4.876986 21 22 23 21 H 0.000000 22 H 2.527174 0.000000 23 H 4.317362 2.512892 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2272457 0.8874884 0.6783049 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 471.2111507110 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.587056138941E-01 A.U. after 13 cycles Convg = 0.8875D-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=2.43D-01 Max=4.50D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.49D-02 Max=2.41D-01 LinEq1: Iter= 2 NonCon= 72 RMS=8.26D-03 Max=8.48D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.82D-03 Max=2.23D-02 LinEq1: Iter= 4 NonCon= 72 RMS=3.63D-04 Max=5.15D-03 LinEq1: Iter= 5 NonCon= 72 RMS=6.20D-05 Max=6.79D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.05D-05 Max=1.00D-04 LinEq1: Iter= 7 NonCon= 72 RMS=1.65D-06 Max=1.74D-05 LinEq1: Iter= 8 NonCon= 41 RMS=2.29D-07 Max=1.39D-06 LinEq1: Iter= 9 NonCon= 4 RMS=3.97D-08 Max=4.45D-07 LinEq1: Iter= 10 NonCon= 0 RMS=7.44D-09 Max=7.30D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 99.87 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 0.004094895 -0.005245451 -0.003698762 2 6 0.004096642 0.005245769 -0.003698646 3 6 -0.028162837 0.006914118 -0.015125001 4 6 0.000339040 -0.000102165 -0.000103999 5 6 0.000343376 0.000100132 -0.000101206 6 6 -0.028165572 -0.006911873 -0.015123623 7 8 0.001231797 0.000000865 -0.003319377 8 6 0.022600616 0.011014944 0.020533472 9 6 0.022600679 -0.011017211 0.020535969 10 6 0.001219478 0.000111480 -0.000071919 11 8 -0.000805337 -0.000652830 -0.000299804 12 6 0.001221139 -0.000110793 -0.000070078 13 8 -0.000805286 0.000654244 -0.000299908 14 1 -0.001849556 -0.001248180 -0.000817116 15 1 -0.001848127 0.001247661 -0.000816350 16 1 0.000155406 0.000126515 0.000587098 17 1 0.000486587 -0.000228133 -0.000703992 18 1 0.000156044 -0.000126340 0.000588114 19 1 0.000487796 0.000227328 -0.000704163 20 1 -0.000100505 0.000246510 -0.000234268 21 1 0.001402641 -0.000422584 0.001589079 22 1 0.001402555 0.000422604 0.001588991 23 1 -0.000101471 -0.000246611 -0.000234511 ------------------------------------------------------------------- Cartesian Forces: Max 0.028165572 RMS 0.007989547 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 = 0.26528 NET REACTION COORDINATE UP TO THIS POINT = 0.79593 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.382340 0.681891 -0.665349 2 6 0 2.382229 -0.682159 -0.665313 3 6 0 1.368288 -1.339744 0.107845 4 6 0 1.031902 -0.761236 1.446982 5 6 0 1.031937 0.761349 1.446910 6 6 0 1.368522 1.339698 0.107767 7 8 0 -2.010130 0.000056 0.276147 8 6 0 -0.174351 0.731929 -1.043296 9 6 0 -0.174383 -0.731966 -1.043250 10 6 0 -1.357148 1.139883 -0.231689 11 8 0 -1.822353 2.217858 0.105322 12 6 0 -1.357222 -1.139824 -0.231643 13 8 0 -1.822487 -2.217767 0.105391 14 1 0 0.076354 1.318206 -1.936053 15 1 0 0.076253 -1.318283 -1.936006 16 1 0 0.023958 -1.142723 1.768872 17 1 0 1.771445 -1.136446 2.205430 18 1 0 0.023971 1.142919 1.768636 19 1 0 1.771386 1.136601 2.205430 20 1 0 1.272839 -2.436956 0.031222 21 1 0 3.019642 -1.267080 -1.342357 22 1 0 3.019854 1.266664 -1.342427 23 1 0 1.273205 2.436909 0.031013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364050 0.000000 3 C 2.390218 1.434666 0.000000 4 C 2.892792 2.508272 1.497036 0.000000 5 C 2.508295 2.892834 2.514124 1.522584 0.000000 6 C 1.434659 2.390222 2.679443 2.514107 1.497025 7 O 4.543689 4.543631 3.638282 3.347294 3.347301 8 C 2.584960 2.945949 2.827842 3.144212 2.767151 9 C 2.945952 2.584875 2.018476 2.767171 3.144216 10 C 3.792307 4.182201 3.700248 3.484214 2.944268 11 O 4.542309 5.165509 4.778779 4.338413 3.473939 12 C 4.182234 3.792232 2.753838 2.944321 3.484262 13 O 5.165523 4.542214 3.309376 3.474030 4.338495 14 H 2.708719 3.306554 3.593232 4.084370 3.559167 15 H 3.306555 2.708660 2.418087 3.559239 4.084401 16 H 3.849236 3.420353 2.145938 1.124765 2.178341 17 H 3.452668 2.969949 2.145630 1.123810 2.173442 18 H 3.420342 3.849207 3.275520 2.178346 1.124766 19 H 2.970084 3.452851 3.270266 2.173445 1.123811 20 H 3.382811 2.189798 1.104017 2.206913 3.505904 21 H 2.159393 1.098552 2.198940 3.462282 3.980641 22 H 1.098553 2.159389 3.409447 3.980595 3.462306 23 H 2.189792 3.382808 3.778631 3.505899 2.206916 6 7 8 9 10 6 C 0.000000 7 O 3.638445 0.000000 8 C 2.018610 2.376269 0.000000 9 C 2.827930 2.376265 1.463895 0.000000 10 C 2.753985 1.408364 1.491355 2.358258 0.000000 11 O 3.309510 2.232282 2.498643 3.568821 1.221484 12 C 3.700394 1.408356 2.358267 1.491363 2.279707 13 O 4.778922 2.232287 3.568828 2.498645 3.406460 14 H 2.418132 3.314328 1.097083 2.250150 2.234186 15 H 3.593304 3.314308 2.250134 1.097087 3.316914 16 H 3.275597 2.769781 3.385548 2.848875 3.334665 17 H 3.270142 4.394779 4.222696 3.808382 4.572671 18 H 2.145932 2.769698 2.848720 3.385446 2.430803 19 H 2.145632 4.394739 3.808395 4.222734 3.965764 20 H 3.778641 4.095962 3.645651 2.481115 4.447441 21 H 3.409449 5.433580 3.779823 3.252323 5.116966 22 H 2.198930 5.433674 3.252440 3.779838 4.517517 23 H 1.104014 4.096172 2.481232 3.645726 2.944494 11 12 13 14 15 11 O 0.000000 12 C 3.406453 0.000000 13 O 4.435624 1.221484 0.000000 14 H 2.929450 3.316937 4.502910 0.000000 15 H 4.502890 2.234179 2.929434 2.636490 0.000000 16 H 4.179685 2.430993 2.707812 4.448077 3.709404 17 H 5.345764 3.965841 4.300670 5.103973 4.478642 18 H 2.707586 3.334626 4.179713 3.709204 4.447992 19 H 4.300527 4.572705 5.345827 4.478615 5.104060 20 H 5.590438 2.944295 3.103963 4.404882 2.559928 21 H 6.138850 4.517391 5.142566 3.962212 3.003095 22 H 5.142734 5.117013 6.138868 3.003205 3.962206 23 H 3.104188 4.447601 5.590603 2.559941 4.404921 16 17 18 19 20 16 H 0.000000 17 H 1.801203 0.000000 18 H 2.285642 2.905161 0.000000 19 H 2.905066 2.273047 1.801191 0.000000 20 H 2.500834 2.582076 4.170586 4.212605 0.000000 21 H 4.320802 3.763223 4.945747 4.463475 2.511304 22 H 4.945778 4.463267 4.320803 3.763360 4.319233 23 H 4.170676 4.212505 2.500865 2.582067 4.873865 21 22 23 21 H 0.000000 22 H 2.533744 0.000000 23 H 4.319227 2.511293 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2299245 0.8898543 0.6792758 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 471.4676154122 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.645157336719E-01 A.U. after 13 cycles Convg = 0.6824D-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=2.37D-01 Max=4.16D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.31D-02 Max=2.37D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.41D-03 Max=6.89D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.56D-03 Max=1.46D-02 LinEq1: Iter= 4 NonCon= 72 RMS=2.71D-04 Max=2.87D-03 LinEq1: Iter= 5 NonCon= 72 RMS=4.77D-05 Max=5.22D-04 LinEq1: Iter= 6 NonCon= 72 RMS=8.02D-06 Max=7.89D-05 LinEq1: Iter= 7 NonCon= 68 RMS=1.23D-06 Max=1.32D-05 LinEq1: Iter= 8 NonCon= 33 RMS=1.61D-07 Max=1.29D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.45D-08 Max=2.12D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.21D-09 Max=2.15D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 98.10 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004265971 -0.005065885 -0.003952411 2 6 0.004267919 0.005066086 -0.003952328 3 6 -0.033902160 0.008854081 -0.019202415 4 6 0.000179107 -0.000089070 -0.000667425 5 6 0.000183440 0.000087026 -0.000664173 6 6 -0.033904404 -0.008851069 -0.019199921 7 8 0.001386272 0.000000788 -0.004460554 8 6 0.027623382 0.012264764 0.025426032 9 6 0.027624372 -0.012267310 0.025430362 10 6 0.001825367 0.000142160 0.000460986 11 8 -0.001103261 -0.000882220 -0.000541305 12 6 0.001826441 -0.000141587 0.000462467 13 8 -0.001103366 0.000883458 -0.000541214 14 1 -0.001946398 -0.001512358 -0.000738941 15 1 -0.001945217 0.001511912 -0.000738109 16 1 0.000212030 0.000145084 0.000755479 17 1 0.000650587 -0.000302969 -0.000993704 18 1 0.000212602 -0.000144927 0.000756483 19 1 0.000651778 0.000302101 -0.000993752 20 1 -0.000216275 0.000349904 -0.000328565 21 1 0.001714616 -0.000543466 0.002005968 22 1 0.001714508 0.000543468 0.002005861 23 1 -0.000217311 -0.000349972 -0.000328821 ------------------------------------------------------------------- Cartesian Forces: Max 0.033904404 RMS 0.009705295 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 = 0.26528 NET REACTION COORDINATE UP TO THIS POINT = 1.06121 # 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 2.384277 0.679567 -0.667160 2 6 0 2.384166 -0.679835 -0.667124 3 6 0 1.351739 -1.335314 0.098293 4 6 0 1.031932 -0.761268 1.446507 5 6 0 1.031970 0.761380 1.446437 6 6 0 1.351972 1.335269 0.098216 7 8 0 -2.009645 0.000057 0.274429 8 6 0 -0.160815 0.737654 -1.030666 9 6 0 -0.160847 -0.737693 -1.030618 10 6 0 -1.356154 1.139946 -0.231324 11 8 0 -1.822781 2.217520 0.105088 12 6 0 -1.356229 -1.139887 -0.231277 13 8 0 -1.822914 -2.217428 0.105157 14 1 0 0.066077 1.309935 -1.940459 15 1 0 0.065982 -1.310014 -1.940407 16 1 0 0.025235 -1.141941 1.773373 17 1 0 1.775445 -1.138280 2.199260 18 1 0 0.025251 1.142138 1.773143 19 1 0 1.775392 1.138430 2.199259 20 1 0 1.271238 -2.434961 0.029136 21 1 0 3.029803 -1.270463 -1.330654 22 1 0 3.030014 1.270048 -1.330726 23 1 0 1.271598 2.434914 0.028926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359402 0.000000 3 C 2.389937 1.442714 0.000000 4 C 2.893515 2.510499 1.499828 0.000000 5 C 2.510522 2.893557 2.513139 1.522648 0.000000 6 C 1.442706 2.389940 2.670583 2.513121 1.499816 7 O 4.544764 4.544706 3.621207 3.347323 3.347332 8 C 2.571576 2.935706 2.803491 3.131421 2.749425 9 C 2.935708 2.571491 1.979774 2.749441 3.131426 10 C 3.793775 4.182287 3.683509 3.483201 2.943013 11 O 4.545437 5.166176 4.764477 4.338429 3.474069 12 C 4.182319 3.793700 2.734939 2.943063 3.483250 13 O 5.166189 4.545342 3.294934 3.474158 4.338512 14 H 2.718953 3.309698 3.578656 4.085865 3.564397 15 H 3.309695 2.718888 2.410417 3.564459 4.085892 16 H 3.852165 3.425511 2.145436 1.124808 2.177850 17 H 3.448421 2.965952 2.152303 1.123203 2.174443 18 H 3.425501 3.852138 3.271461 2.177855 1.124810 19 H 2.966084 3.448601 3.273064 2.174447 1.123204 20 H 3.379936 2.191770 1.104757 2.206231 3.504652 21 H 2.158598 1.098162 2.204993 3.458814 3.978939 22 H 1.098163 2.158594 3.412713 3.978894 3.458837 23 H 2.191766 3.379934 3.771717 3.504648 2.206235 6 7 8 9 10 6 C 0.000000 7 O 3.621369 0.000000 8 C 1.979910 2.380230 0.000000 9 C 2.803579 2.380226 1.475347 0.000000 10 C 2.735086 1.407901 1.493192 2.364986 0.000000 11 O 3.295067 2.231757 2.498413 3.575630 1.221506 12 C 3.683655 1.407893 2.364994 1.493199 2.279833 13 O 4.764620 2.231762 3.575637 2.498413 3.406324 14 H 2.410470 3.306076 1.098503 2.252128 2.229974 15 H 3.578726 3.306057 2.252112 1.098508 3.308435 16 H 3.271536 2.773396 3.380847 2.839086 3.336773 17 H 3.272943 4.396326 4.207214 3.787058 4.572194 18 H 2.145429 2.773318 2.838939 3.380750 2.434373 19 H 2.152304 4.396291 3.787075 4.207252 3.964129 20 H 3.771727 4.093126 3.638605 2.460624 4.444209 21 H 3.412716 5.439352 3.781874 3.248709 5.123985 22 H 2.204984 5.439445 3.248826 3.781888 4.523725 23 H 1.104754 4.093331 2.460739 3.638677 2.941047 11 12 13 14 15 11 O 0.000000 12 C 3.406317 0.000000 13 O 4.434948 1.221506 0.000000 14 H 2.928439 3.308457 4.493898 0.000000 15 H 4.493881 2.229967 2.928423 2.619948 0.000000 16 H 4.181425 2.434556 2.712060 4.450383 3.717805 17 H 5.347352 3.964201 4.300932 5.104210 4.482031 18 H 2.711839 3.336738 4.181457 3.717615 4.450299 19 H 4.300795 4.572230 5.347416 4.482013 5.104292 20 H 5.587871 2.940852 3.102721 4.399542 2.568512 21 H 6.146132 4.523599 5.148510 3.976680 3.026152 22 H 5.148677 5.124031 6.146150 3.026267 3.976672 23 H 3.102940 4.444365 5.588032 2.568529 4.399576 16 17 18 19 20 16 H 0.000000 17 H 1.801285 0.000000 18 H 2.284079 2.906039 0.000000 19 H 2.905946 2.276710 1.801273 0.000000 20 H 2.503355 2.577798 4.170094 4.211025 0.000000 21 H 4.321913 3.748490 4.947882 4.453830 2.509509 22 H 4.947910 4.453625 4.321916 3.748625 4.320834 23 H 4.170181 4.210929 2.503386 2.577795 4.869876 21 22 23 21 H 0.000000 22 H 2.540511 0.000000 23 H 4.320829 2.509501 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2328589 0.8923588 0.6802835 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 471.7552059005 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.712938228860E-01 A.U. after 13 cycles Convg = 0.4521D-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=2.32D-01 Max=3.80D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.18D-02 Max=2.32D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.56D-03 Max=6.04D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.41D-03 Max=1.33D-02 LinEq1: Iter= 4 NonCon= 72 RMS=2.30D-04 Max=1.95D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.95D-05 Max=3.90D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.52D-06 Max=4.60D-05 LinEq1: Iter= 7 NonCon= 68 RMS=9.86D-07 Max=7.91D-06 LinEq1: Iter= 8 NonCon= 27 RMS=1.23D-07 Max=7.76D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.70D-08 Max=1.88D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.81D-09 Max=3.91D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 96.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004017232 -0.004461723 -0.003852743 2 6 0.004019234 0.004461943 -0.003852681 3 6 -0.038015203 0.010530810 -0.022620548 4 6 -0.000081218 -0.000065391 -0.001438165 5 6 -0.000076888 0.000063328 -0.001434504 6 6 -0.038017159 -0.010527249 -0.022617180 7 8 0.001432577 0.000000746 -0.005561571 8 6 0.031418587 0.012656283 0.029337598 9 6 0.031420201 -0.012659058 0.029343257 10 6 0.002544424 0.000165588 0.001182343 11 8 -0.001379279 -0.001109481 -0.000841429 12 6 0.002545067 -0.000165100 0.001183645 13 8 -0.001379540 0.001110585 -0.000841208 14 1 -0.001850857 -0.001708477 -0.000518332 15 1 -0.001849784 0.001708021 -0.000517477 16 1 0.000271453 0.000145110 0.000897929 17 1 0.000803606 -0.000365091 -0.001291225 18 1 0.000271976 -0.000144975 0.000898941 19 1 0.000804789 0.000364163 -0.001291169 20 1 -0.000369548 0.000462490 -0.000435756 21 1 0.001920523 -0.000635129 0.002353188 22 1 0.001920409 0.000635122 0.002353076 23 1 -0.000370603 -0.000462512 -0.000435990 ------------------------------------------------------------------- Cartesian Forces: Max 0.038017159 RMS 0.011003683 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 = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 1.32650 # 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 2.385857 0.677785 -0.668700 2 6 0 2.385747 -0.678053 -0.668664 3 6 0 1.335372 -1.330671 0.088378 4 6 0 1.031839 -0.761286 1.445732 5 6 0 1.031878 0.761397 1.445663 6 6 0 1.335604 1.330628 0.088302 7 8 0 -2.009205 0.000057 0.272548 8 6 0 -0.147234 0.742865 -1.017829 9 6 0 -0.147265 -0.742905 -1.017778 10 6 0 -1.354947 1.140014 -0.230672 11 8 0 -1.823246 2.217144 0.104777 12 6 0 -1.355021 -1.139955 -0.230624 13 8 0 -1.823380 -2.217052 0.104846 14 1 0 0.057554 1.301561 -1.943005 15 1 0 0.057464 -1.301642 -1.942949 16 1 0 0.026681 -1.141272 1.778073 17 1 0 1.779772 -1.140207 2.192243 18 1 0 0.026700 1.141469 1.777848 19 1 0 1.779726 1.140353 2.192243 20 1 0 1.268997 -2.432573 0.026712 21 1 0 3.039753 -1.273897 -1.318529 22 1 0 3.039964 1.273481 -1.318601 23 1 0 1.269352 2.432526 0.026501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355838 0.000000 3 C 2.389682 1.449935 0.000000 4 C 2.893979 2.512104 1.502911 0.000000 5 C 2.512127 2.894021 2.512187 1.522684 0.000000 6 C 1.449927 2.389685 2.661299 2.512169 1.502898 7 O 4.545529 4.545472 3.604296 3.347230 3.347241 8 C 2.557865 2.925221 2.778734 3.117982 2.731197 9 C 2.925222 2.557779 1.940943 2.731209 3.117987 10 C 3.794620 4.182105 3.666592 3.481669 2.941153 11 O 4.548016 5.166817 4.750171 4.338285 3.474033 12 C 4.182136 3.794546 2.715944 2.941200 3.481719 13 O 5.166830 4.547921 3.280801 3.474119 4.338369 14 H 2.726527 3.311087 3.562019 4.085108 3.567094 15 H 3.311081 2.726458 2.400038 3.567149 4.085133 16 H 3.855046 3.430202 2.145604 1.124803 2.177399 17 H 3.443462 2.960672 2.158707 1.122615 2.175506 18 H 3.430193 3.855021 3.267784 2.177403 1.124804 19 H 2.960804 3.443639 3.275616 2.175510 1.122615 20 H 3.377174 2.192948 1.105621 2.205235 3.503013 21 H 2.158453 1.097761 2.210775 3.454798 3.976776 22 H 1.097762 2.158449 3.415674 3.976730 3.454822 23 H 2.192945 3.377172 3.764285 3.503008 2.205240 6 7 8 9 10 6 C 0.000000 7 O 3.604458 0.000000 8 C 1.941082 2.384066 0.000000 9 C 2.778822 2.384063 1.485770 0.000000 10 C 2.716090 1.407404 1.495298 2.371375 0.000000 11 O 3.280933 2.231189 2.498551 3.582029 1.221490 12 C 3.666737 1.407397 2.371382 1.495305 2.279970 13 O 4.750315 2.231194 3.582035 2.498551 3.406156 14 H 2.400098 3.297587 1.100014 2.253406 2.225611 15 H 3.562088 3.297570 2.253388 1.100019 3.299770 16 H 3.267857 2.777422 3.375986 2.829441 3.338895 17 H 3.275496 4.397929 4.190927 3.765044 4.571257 18 H 2.145595 2.777348 2.829301 3.375893 2.437848 19 H 2.158707 4.397897 3.765067 4.190965 3.961905 20 H 3.764294 4.089589 3.630452 2.439618 4.440126 21 H 3.415677 5.444857 3.783469 3.244917 5.130672 22 H 2.210766 5.444949 3.245034 3.783482 4.529531 23 H 1.105617 4.089790 2.439732 3.630521 2.936609 11 12 13 14 15 11 O 0.000000 12 C 3.406148 0.000000 13 O 4.434197 1.221490 0.000000 14 H 2.927305 3.299791 4.484668 0.000000 15 H 4.484653 2.225604 2.927287 2.603203 0.000000 16 H 4.183433 2.438025 2.716564 4.451383 3.724604 17 H 5.348931 3.961971 4.301107 5.101818 4.482435 18 H 2.716347 3.338864 4.183467 3.724424 4.451300 19 H 4.300977 4.571294 5.348996 4.482426 5.101896 20 H 5.584616 2.936419 3.100863 4.392168 2.574176 21 H 6.153205 4.529406 5.154183 3.989545 3.047084 22 H 5.154350 5.130718 6.153222 3.047202 3.989534 23 H 3.101077 4.440278 5.584775 2.574197 4.392200 16 17 18 19 20 16 H 0.000000 17 H 1.801351 0.000000 18 H 2.282741 2.907066 0.000000 19 H 2.906976 2.280560 1.801340 0.000000 20 H 2.505609 2.573058 4.169360 4.209058 0.000000 21 H 4.322631 3.732418 4.949751 4.443174 2.507545 22 H 4.949777 4.442972 4.322637 3.732553 4.322156 23 H 4.169444 4.208965 2.505639 2.573059 4.865099 21 22 23 21 H 0.000000 22 H 2.547378 0.000000 23 H 4.322152 2.507539 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2360468 0.8950015 0.6813298 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 472.0737122951 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.788136128873E-01 A.U. after 13 cycles Convg = 0.3333D-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=2.28D-01 Max=3.44D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.09D-02 Max=2.27D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.76D-03 Max=5.18D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.30D-03 Max=1.19D-02 LinEq1: Iter= 4 NonCon= 72 RMS=2.14D-04 Max=1.89D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.73D-05 Max=3.85D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.17D-06 Max=5.32D-05 LinEq1: Iter= 7 NonCon= 66 RMS=9.84D-07 Max=7.96D-06 LinEq1: Iter= 8 NonCon= 25 RMS=1.32D-07 Max=1.51D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.93D-08 Max=1.67D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.93D-09 Max=3.40D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 94.41 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 0.003544940 -0.003759632 -0.003558175 2 6 0.003546945 0.003759945 -0.003558143 3 6 -0.041024665 0.011964100 -0.025472127 4 6 -0.000390607 -0.000037581 -0.002332952 5 6 -0.000386285 0.000035493 -0.002328954 6 6 -0.041026674 -0.011960217 -0.025468218 7 8 0.001411323 0.000000723 -0.006603935 8 6 0.034313140 0.012589803 0.032542286 9 6 0.034315031 -0.012592707 0.032548805 10 6 0.003334562 0.000175726 0.001996441 11 8 -0.001624113 -0.001323960 -0.001176473 12 6 0.003334859 -0.000175302 0.001997649 13 8 -0.001624527 0.001324946 -0.001176161 14 1 -0.001640678 -0.001846016 -0.000230592 15 1 -0.001639681 0.001845530 -0.000229734 16 1 0.000331673 0.000129793 0.001013679 17 1 0.000941771 -0.000413315 -0.001582781 18 1 0.000332159 -0.000129680 0.001014708 19 1 0.000942953 0.000412335 -0.001582645 20 1 -0.000539357 0.000572226 -0.000548690 21 1 0.002043873 -0.000703304 0.002642505 22 1 0.002043761 0.000703298 0.002642392 23 1 -0.000540401 -0.000572203 -0.000548884 ------------------------------------------------------------------- Cartesian Forces: Max 0.041026674 RMS 0.012017203 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 = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 1.59179 # 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 2.387114 0.676415 -0.669992 2 6 0 2.387005 -0.676683 -0.669955 3 6 0 1.319197 -1.325856 0.078176 4 6 0 1.031629 -0.761293 1.444657 5 6 0 1.031670 0.761403 1.444590 6 6 0 1.319429 1.325814 0.078102 7 8 0 -2.008808 0.000057 0.270511 8 6 0 -0.133657 0.747627 -1.004807 9 6 0 -0.133687 -0.747668 -1.004754 10 6 0 -1.353519 1.140081 -0.229747 11 8 0 -1.823743 2.216735 0.104389 12 6 0 -1.353593 -1.140022 -0.229699 13 8 0 -1.823877 -2.216644 0.104458 14 1 0 0.050725 1.293198 -1.943883 15 1 0 0.050639 -1.293282 -1.943822 16 1 0 0.028295 -1.140746 1.782908 17 1 0 1.784383 -1.142187 2.184437 18 1 0 0.028316 1.140944 1.782688 19 1 0 1.784342 1.142328 2.184438 20 1 0 1.266143 -2.429850 0.023949 21 1 0 3.049392 -1.277346 -1.306061 22 1 0 3.049603 1.276930 -1.306133 23 1 0 1.266493 2.429803 0.023738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353098 0.000000 3 C 2.389412 1.456482 0.000000 4 C 2.894146 2.513123 1.506220 0.000000 5 C 2.513147 2.894188 2.511257 1.522696 0.000000 6 C 1.456474 2.389415 2.651671 2.511238 1.506205 7 O 4.546003 4.545946 3.587570 3.347018 3.347031 8 C 2.543906 2.914536 2.753719 3.103966 2.712512 9 C 2.914535 2.543819 1.902081 2.712519 3.103971 10 C 3.794883 4.181619 3.649531 3.479624 2.938695 11 O 4.550118 5.167386 4.735897 4.337986 3.473832 12 C 4.181649 3.794810 2.696874 2.938739 3.479675 13 O 5.167398 4.550024 3.266972 3.473916 4.338071 14 H 2.731654 3.310819 3.543612 4.082316 3.567465 15 H 3.310810 2.731581 2.387211 3.567512 4.082338 16 H 3.857826 3.434444 2.146347 1.124756 2.177014 17 H 3.437784 2.954218 2.164825 1.122049 2.176604 18 H 3.434436 3.857803 3.264482 2.177018 1.124758 19 H 2.954349 3.437959 3.277901 2.176609 1.122049 20 H 3.374465 2.193497 1.106597 2.203972 3.501042 21 H 2.158791 1.097353 2.216312 3.450236 3.974139 22 H 1.097354 2.158787 3.418349 3.974094 3.450261 23 H 2.193495 3.374464 3.756423 3.501038 2.203978 6 7 8 9 10 6 C 0.000000 7 O 3.587731 0.000000 8 C 1.902223 2.387780 0.000000 9 C 2.753807 2.387776 1.495295 0.000000 10 C 2.697020 1.406883 1.497599 2.377441 0.000000 11 O 3.267103 2.230585 2.498998 3.588060 1.221451 12 C 3.649676 1.406876 2.377448 1.497606 2.280104 13 O 4.736040 2.230591 3.588065 2.498997 3.405955 14 H 2.387278 3.288987 1.101593 2.254131 2.221172 15 H 3.543680 3.288970 2.254112 1.101599 3.291044 16 H 3.264554 2.781828 3.370985 2.819895 3.341012 17 H 3.277783 4.399560 4.173913 3.742403 4.569843 18 H 2.146337 2.781758 2.819763 3.370895 2.441180 19 H 2.164824 4.399533 3.742431 4.173951 3.959099 20 H 3.756433 4.085407 3.621345 2.418159 4.435246 21 H 3.418351 5.450021 3.784583 3.240885 5.136929 22 H 2.216303 5.450113 3.241003 3.784595 4.534845 23 H 1.106593 4.085604 2.418272 3.621411 2.931228 11 12 13 14 15 11 O 0.000000 12 C 3.405948 0.000000 13 O 4.433379 1.221450 0.000000 14 H 2.926084 3.291063 4.475357 0.000000 15 H 4.475344 2.221165 2.926066 2.586481 0.000000 16 H 4.185708 2.441353 2.721266 4.451242 3.729917 17 H 5.350470 3.959160 4.301198 5.097028 4.480092 18 H 2.721054 3.340985 4.185746 3.729747 4.451161 19 H 4.301073 4.569881 5.350537 4.480091 5.097102 20 H 5.580737 2.931043 3.098413 4.383001 2.577084 21 H 6.159986 4.534721 5.159515 4.000815 3.065863 22 H 5.159681 5.136974 6.160002 3.065984 4.000803 23 H 3.098623 4.435396 5.580893 2.577109 4.383030 16 17 18 19 20 16 H 0.000000 17 H 1.801408 0.000000 18 H 2.281690 2.908240 0.000000 19 H 2.908153 2.284515 1.801398 0.000000 20 H 2.507587 2.567948 4.168447 4.206744 0.000000 21 H 4.322895 3.715117 4.951303 4.431564 2.505428 22 H 4.951326 4.431364 4.322902 3.715251 4.323201 23 H 4.168529 4.206655 2.507617 2.567953 4.859653 21 22 23 21 H 0.000000 22 H 2.554276 0.000000 23 H 4.323199 2.505424 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2394701 0.8977731 0.6824121 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 472.4212570981 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.869183513519E-01 A.U. after 12 cycles Convg = 0.9123D-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=2.25D-01 Max=3.10D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.03D-02 Max=2.21D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.20D-03 Max=4.34D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.20D-03 Max=1.03D-02 LinEq1: Iter= 4 NonCon= 72 RMS=2.06D-04 Max=1.73D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.71D-05 Max=3.67D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.30D-06 Max=6.60D-05 LinEq1: Iter= 7 NonCon= 60 RMS=1.08D-06 Max=8.48D-06 LinEq1: Iter= 8 NonCon= 19 RMS=1.46D-07 Max=1.67D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.08D-08 Max=1.36D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=1.70D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 92.68 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 0.002973504 -0.003107486 -0.003169895 2 6 0.002975524 0.003107932 -0.003169896 3 6 -0.043234987 0.013155353 -0.027808938 4 6 -0.000712830 -0.000009010 -0.003283987 5 6 -0.000708536 0.000006894 -0.003279742 6 6 -0.043237603 -0.013151442 -0.027804962 7 8 0.001355756 0.000000718 -0.007579231 8 6 0.036499441 0.012308747 0.035187766 9 6 0.036501079 -0.012311576 0.035194582 10 6 0.004151530 0.000173586 0.002839435 11 8 -0.001833067 -0.001520837 -0.001528627 12 6 0.004151519 -0.000173211 0.002840578 13 8 -0.001833626 0.001521724 -0.001528241 14 1 -0.001375213 -0.001939007 0.000075568 15 1 -0.001374289 0.001938491 0.000076406 16 1 0.000391087 0.000103263 0.001104023 17 1 0.001063174 -0.000448516 -0.001859521 18 1 0.000391545 -0.000103173 0.001105076 19 1 0.001064359 0.000447492 -0.001859330 20 1 -0.000709079 0.000671779 -0.000660646 21 1 0.002105463 -0.000753941 0.002885243 22 1 0.002105354 0.000753944 0.002885136 23 1 -0.000710103 -0.000671723 -0.000660798 ------------------------------------------------------------------- Cartesian Forces: Max 0.043237603 RMS 0.012816658 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 = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 1.85709 # 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 2.388085 0.675352 -0.671062 2 6 0 2.387977 -0.675620 -0.671026 3 6 0 1.303214 -1.320911 0.067759 4 6 0 1.031314 -0.761289 1.443293 5 6 0 1.031357 0.761398 1.443227 6 6 0 1.303444 1.320870 0.067687 7 8 0 -2.008450 0.000057 0.268329 8 6 0 -0.120126 0.752012 -0.991624 9 6 0 -0.120156 -0.752054 -0.991568 10 6 0 -1.351872 1.140144 -0.228567 11 8 0 -1.824265 2.216297 0.103926 12 6 0 -1.351946 -1.140085 -0.228519 13 8 0 -1.824399 -2.216205 0.103995 14 1 0 0.045437 1.284905 -1.943318 15 1 0 0.045355 -1.284990 -1.943254 16 1 0 0.030074 -1.140380 1.787826 17 1 0 1.789237 -1.144189 2.175901 18 1 0 0.030096 1.140578 1.787610 19 1 0 1.789201 1.144326 2.175903 20 1 0 1.262734 -2.426854 0.020865 21 1 0 3.058671 -1.280796 -1.293292 22 1 0 3.058881 1.280380 -1.293364 23 1 0 1.263079 2.426807 0.020653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350972 0.000000 3 C 2.389114 1.462503 0.000000 4 C 2.894004 2.513606 1.509701 0.000000 5 C 2.513630 2.894046 2.510344 1.522687 0.000000 6 C 1.462494 2.389117 2.641781 2.510325 1.509686 7 O 4.546207 4.546151 3.571036 3.346693 3.346707 8 C 2.529775 2.903703 2.728589 3.089452 2.693417 9 C 2.903702 2.529687 1.863264 2.693421 3.089457 10 C 3.794616 4.180818 3.632366 3.477088 2.935664 11 O 4.551814 5.167854 4.721681 4.337541 3.473476 12 C 4.180848 3.794544 2.677751 2.935706 3.477140 13 O 5.167866 4.551722 3.253433 3.473557 4.337627 14 H 2.734628 3.309060 3.523735 4.077744 3.565780 15 H 3.309048 2.734552 2.372272 3.565821 4.077764 16 H 3.860470 3.438264 2.147582 1.124676 2.176712 17 H 3.431406 2.946700 2.170648 1.121506 2.177719 18 H 3.438258 3.860449 3.261540 2.176716 1.124678 19 H 2.946830 3.431580 3.279915 2.177723 1.121506 20 H 3.371774 2.193560 1.107677 2.202490 3.498800 21 H 2.159484 1.096943 2.221643 3.445135 3.971032 22 H 1.096944 2.159480 3.420780 3.970986 3.445160 23 H 2.193559 3.371775 3.748228 3.498796 2.202498 6 7 8 9 10 6 C 0.000000 7 O 3.571197 0.000000 8 C 1.863408 2.391377 0.000000 9 C 2.728676 2.391373 1.504065 0.000000 10 C 2.677897 1.406342 1.500033 2.383214 0.000000 11 O 3.253563 2.229949 2.499690 3.593773 1.221398 12 C 3.632511 1.406335 2.383220 1.500040 2.280228 13 O 4.721824 2.229955 3.593778 2.499689 3.405724 14 H 2.372344 3.280346 1.103227 2.254429 2.216710 15 H 3.523802 3.280329 2.254410 1.103233 3.282327 16 H 3.261611 2.786583 3.365865 2.810409 3.343113 17 H 3.279799 4.401200 4.156256 3.719195 4.567955 18 H 2.147570 2.786517 2.810283 3.365778 2.444342 19 H 2.170646 4.401175 3.719229 4.156293 3.955735 20 H 3.748238 4.080659 3.611457 2.396322 4.429656 21 H 3.420782 5.454810 3.785242 3.236595 5.142711 22 H 2.221634 5.454902 3.236712 3.785253 4.539626 23 H 1.107672 4.080853 2.396435 3.611521 2.924993 11 12 13 14 15 11 O 0.000000 12 C 3.405717 0.000000 13 O 4.432503 1.221398 0.000000 14 H 2.924806 3.282345 4.466044 0.000000 15 H 4.466032 2.216702 2.924785 2.569895 0.000000 16 H 4.188242 2.444509 2.726125 4.450132 3.733913 17 H 5.351948 3.955791 4.301207 5.090119 4.475309 18 H 2.725917 3.343088 4.188282 3.733751 4.450053 19 H 4.301088 4.567995 5.352016 4.475317 5.090190 20 H 5.576318 2.924811 3.095428 4.372297 2.577524 21 H 6.166437 4.539503 5.164472 4.010602 3.082620 22 H 5.164637 5.142756 6.166453 3.082743 4.010589 23 H 3.095633 4.429804 5.576471 2.577552 4.372325 16 17 18 19 20 16 H 0.000000 17 H 1.801464 0.000000 18 H 2.280958 2.909555 0.000000 19 H 2.909470 2.288515 1.801454 0.000000 20 H 2.509306 2.562541 4.167416 4.204127 0.000000 21 H 4.322662 3.696677 4.952502 4.419059 2.503167 22 H 4.952523 4.418861 4.322671 3.696811 4.323994 23 H 4.167496 4.204040 2.509337 2.562551 4.853661 21 22 23 21 H 0.000000 22 H 2.561176 0.000000 23 H 4.323993 2.503166 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2431047 0.9006611 0.6835255 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 472.7952922363 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.954792592773E-01 A.U. after 12 cycles Convg = 0.7640D-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=2.78D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.98D-02 Max=2.16D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.85D-03 Max=3.72D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.09D-03 Max=9.77D-03 LinEq1: Iter= 4 NonCon= 72 RMS=2.01D-04 Max=1.58D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.76D-05 Max=3.50D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.51D-06 Max=7.12D-05 LinEq1: Iter= 7 NonCon= 54 RMS=1.12D-06 Max=8.93D-06 LinEq1: Iter= 8 NonCon= 17 RMS=1.45D-07 Max=1.52D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.96D-08 Max=1.18D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=1.49D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 91.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002370759 -0.002548053 -0.002741585 2 6 0.002372839 0.002548644 -0.002741618 3 6 -0.044735549 0.014077313 -0.029615546 4 6 -0.001023997 0.000018863 -0.004239489 5 6 -0.001019766 -0.000021009 -0.004235124 6 6 -0.044739591 -0.014073775 -0.029612171 7 8 0.001288008 0.000000728 -0.008482764 8 6 0.038017353 0.011915446 0.037292789 9 6 0.038017990 -0.011917880 0.037299180 10 6 0.004956612 0.000162964 0.003671744 11 8 -0.002005318 -0.001697365 -0.001884640 12 6 0.004956290 -0.000162610 0.003672812 13 8 -0.002006009 0.001698171 -0.001884193 14 1 -0.001094277 -0.001999121 0.000370940 15 1 -0.001093438 0.001998586 0.000371729 16 1 0.000448665 0.000069255 0.001170943 17 1 0.001167216 -0.000472063 -0.002115479 18 1 0.000449106 -0.000069188 0.001172031 19 1 0.001168413 0.000471008 -0.002115266 20 1 -0.000867534 0.000756151 -0.000766361 21 1 0.002120438 -0.000791501 0.003089318 22 1 0.002120331 0.000791521 0.003089227 23 1 -0.000868540 -0.000756084 -0.000766474 ------------------------------------------------------------------- Cartesian Forces: Max 0.044739591 RMS 0.013414700 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 = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 2.12240 # 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 2.388807 0.674516 -0.671939 2 6 0 2.388700 -0.674783 -0.671903 3 6 0 1.287418 -1.315875 0.057187 4 6 0 1.030907 -0.761276 1.441649 5 6 0 1.030950 0.761384 1.441585 6 6 0 1.287647 1.315836 0.057116 7 8 0 -2.008123 0.000057 0.266000 8 6 0 -0.106679 0.756085 -0.978292 9 6 0 -0.106709 -0.756127 -0.978234 10 6 0 -1.350012 1.140200 -0.227145 11 8 0 -1.824809 2.215832 0.103387 12 6 0 -1.350086 -1.140140 -0.227096 13 8 0 -1.824943 -2.215740 0.103456 14 1 0 0.041487 1.276683 -1.941536 15 1 0 0.041408 -1.276771 -1.941469 16 1 0 0.032019 -1.140179 1.792799 17 1 0 1.794314 -1.146195 2.166670 18 1 0 0.032043 1.140378 1.792588 19 1 0 1.794283 1.146327 2.166673 20 1 0 1.258829 -2.423642 0.017476 21 1 0 3.067591 -1.284250 -1.280209 22 1 0 3.067800 1.283835 -1.280282 23 1 0 1.259170 2.423595 0.017263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349299 0.000000 3 C 2.388794 1.468125 0.000000 4 C 2.893552 2.513600 1.513312 0.000000 5 C 2.513624 2.893595 2.509450 1.522660 0.000000 6 C 1.468116 2.388796 2.631710 2.509430 1.513296 7 O 4.546165 4.546110 3.554697 3.346264 3.346280 8 C 2.515543 2.892779 2.703468 3.074508 2.673954 9 C 2.892777 2.515456 1.824556 2.673954 3.074514 10 C 3.793873 4.179705 3.615133 3.474083 2.932088 11 O 4.553169 5.168209 4.707552 4.336961 3.472975 12 C 4.179735 3.793801 2.658595 2.932128 3.474137 13 O 5.168221 4.553077 3.240168 3.473054 4.337048 14 H 2.735762 3.305994 3.502656 4.071630 3.562314 15 H 3.305981 2.735683 2.355567 3.562349 4.071649 16 H 3.862966 3.441699 2.149243 1.124567 2.176502 17 H 3.424341 2.938200 2.176155 1.120985 2.178837 18 H 3.441694 3.862946 3.258951 2.176505 1.124569 19 H 2.938330 3.424512 3.281658 2.178841 1.120986 20 H 3.369084 2.193253 1.108848 2.200837 3.496342 21 H 2.160441 1.096531 2.226801 3.439491 3.967453 22 H 1.096532 2.160437 3.423021 3.967407 3.439516 23 H 2.193253 3.369085 3.739790 3.496339 2.200846 6 7 8 9 10 6 C 0.000000 7 O 3.554857 0.000000 8 C 1.824702 2.394854 0.000000 9 C 2.703555 2.394851 1.512212 0.000000 10 C 2.658740 1.405783 1.502545 2.388722 0.000000 11 O 3.240296 2.229284 2.500572 3.599210 1.221339 12 C 3.615277 1.405777 2.388729 1.502551 2.280340 13 O 4.707695 2.229290 3.599215 2.500570 3.405464 14 H 2.355644 3.271680 1.104906 2.254380 2.212247 15 H 3.502722 3.271664 2.254361 1.104912 3.273638 16 H 3.259019 2.791673 3.360654 2.800958 3.345192 17 H 3.281543 4.402836 4.138022 3.695465 4.565603 18 H 2.149230 2.791609 2.800839 3.360571 2.447324 19 H 2.176153 4.402815 3.695504 4.138060 3.951834 20 H 3.739799 4.075422 3.600948 2.374182 4.423444 21 H 3.423023 5.459219 3.785513 3.232070 5.148020 22 H 2.226792 5.459310 3.232187 3.785523 4.543874 23 H 1.108842 4.075612 2.374293 3.601010 2.917991 11 12 13 14 15 11 O 0.000000 12 C 3.405456 0.000000 13 O 4.431572 1.221339 0.000000 14 H 2.923486 3.273655 4.456745 0.000000 15 H 4.456734 2.212238 2.923465 2.553454 0.000000 16 H 4.191030 2.447486 2.731120 4.448210 3.736777 17 H 5.353355 3.951886 4.301139 5.081348 4.468393 18 H 2.730916 3.345171 4.191073 3.736623 4.448132 19 H 4.301025 4.565645 5.353424 4.468408 5.081417 20 H 5.571438 2.917812 3.091968 4.360282 2.575828 21 H 6.172559 4.543752 5.169051 4.019084 3.097596 22 H 5.169214 5.148065 6.172575 3.097721 4.019069 23 H 3.092169 4.423589 5.571590 2.575860 4.360308 16 17 18 19 20 16 H 0.000000 17 H 1.801527 0.000000 18 H 2.280557 2.911005 0.000000 19 H 2.910922 2.292522 1.801517 0.000000 20 H 2.510799 2.556883 4.166325 4.201243 0.000000 21 H 4.321901 3.677128 4.953327 4.405680 2.500763 22 H 4.953346 4.405484 4.321913 3.677261 4.324574 23 H 4.166404 4.201158 2.510830 2.556897 4.847238 21 22 23 21 H 0.000000 22 H 2.568085 0.000000 23 H 4.324574 2.500763 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2469281 0.9036531 0.6846646 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 473.1933820229 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.104361298555 A.U. after 12 cycles Convg = 0.8342D-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=2.21D-01 Max=2.66D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.95D-02 Max=2.16D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.54D-03 Max=3.67D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.75D-04 Max=1.02D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.96D-04 Max=1.57D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.82D-05 Max=3.31D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.60D-06 Max=6.77D-05 LinEq1: Iter= 7 NonCon= 52 RMS=1.10D-06 Max=9.04D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.38D-07 Max=1.32D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.79D-08 Max=1.05D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.15D-09 Max=1.31D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 89.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001772616 -0.002078848 -0.002297331 2 6 0.001774837 0.002079583 -0.002297385 3 6 -0.045448419 0.014669371 -0.030805563 4 6 -0.001306299 0.000045211 -0.005158345 5 6 -0.001302186 -0.000047401 -0.005154011 6 6 -0.045454933 -0.014666733 -0.030803635 7 8 0.001218755 0.000000757 -0.009307910 8 6 0.038775126 0.011416393 0.038768207 9 6 0.038773838 -0.011417986 0.038773285 10 6 0.005715096 0.000148435 0.004468545 11 8 -0.002142473 -0.001850436 -0.002233855 12 6 0.005714428 -0.000148062 0.004469495 13 8 -0.002143277 0.001851178 -0.002233350 14 1 -0.000822936 -0.002033219 0.000637445 15 1 -0.000822201 0.002032687 0.000638143 16 1 0.000503712 0.000030599 0.001215926 17 1 0.001253673 -0.000484684 -0.002345169 18 1 0.000504145 -0.000030555 0.001217053 19 1 0.001254885 0.000483616 -0.002344976 20 1 -0.001007300 0.000820406 -0.000861706 21 1 0.002098666 -0.000818347 0.003258501 22 1 0.002098551 0.000818393 0.003258431 23 1 -0.001008304 -0.000820359 -0.000861796 ------------------------------------------------------------------- Cartesian Forces: Max 0.045454933 RMS 0.013778844 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 = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 2.38771 # 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 2.389313 0.673848 -0.672645 2 6 0 2.389206 -0.674115 -0.672609 3 6 0 1.271811 -1.310789 0.046510 4 6 0 1.030417 -0.761254 1.439730 5 6 0 1.030462 0.761362 1.439668 6 6 0 1.272037 1.310750 0.046439 7 8 0 -2.007820 0.000058 0.263511 8 6 0 -0.093355 0.759894 -0.964817 9 6 0 -0.093386 -0.759936 -0.964758 10 6 0 -1.347937 1.140250 -0.225483 11 8 0 -1.825374 2.215339 0.102769 12 6 0 -1.348011 -1.140191 -0.225434 13 8 0 -1.825508 -2.215247 0.102839 14 1 0 0.038663 1.268492 -1.938732 15 1 0 0.038586 -1.268582 -1.938662 16 1 0 0.034146 -1.140147 1.797826 17 1 0 1.799621 -1.148195 2.156733 18 1 0 0.034172 1.140346 1.797620 19 1 0 1.799596 1.148323 2.156737 20 1 0 1.254472 -2.420266 0.013785 21 1 0 3.076200 -1.287733 -1.266736 22 1 0 3.076409 1.287317 -1.266809 23 1 0 1.254809 2.420219 0.013572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347962 0.000000 3 C 2.388468 1.473451 0.000000 4 C 2.892792 2.513142 1.517011 0.000000 5 C 2.513166 2.892835 2.508574 1.522616 0.000000 6 C 1.473443 2.388470 2.621539 2.508554 1.516994 7 O 4.545895 4.545841 3.538558 3.345739 3.345757 8 C 2.501282 2.881818 2.678467 3.059183 2.654150 9 C 2.881815 2.501196 1.786019 2.654147 3.059190 10 C 3.792693 4.178287 3.597868 3.470622 2.927979 11 O 4.554235 5.168447 4.693538 4.336255 3.472340 12 C 4.178316 3.792622 2.639417 2.928017 3.470677 13 O 5.168458 4.554144 3.227166 3.472417 4.336343 14 H 2.735349 3.301794 3.480594 4.064167 3.557307 15 H 3.301779 2.735269 2.337420 3.557337 4.064185 16 H 3.865309 3.444785 2.151288 1.124432 2.176386 17 H 3.416571 2.928744 2.181298 1.120488 2.179954 18 H 3.444781 3.865292 3.256715 2.176389 1.124434 19 H 2.928873 3.416741 3.283115 2.179958 1.120488 20 H 3.366391 2.192670 1.110095 2.199055 3.493720 21 H 2.161609 1.096117 2.231807 3.433273 3.963389 22 H 1.096118 2.161605 3.425133 3.963342 3.433299 23 H 2.192671 3.366393 3.731192 3.493716 2.199065 6 7 8 9 10 6 C 0.000000 7 O 3.538714 0.000000 8 C 1.786163 2.398190 0.000000 9 C 2.678552 2.398186 1.519830 0.000000 10 C 2.639559 1.405205 1.505078 2.393979 0.000000 11 O 3.227291 2.228587 2.501590 3.604395 1.221275 12 C 3.598010 1.405198 2.393986 1.505084 2.280441 13 O 4.693679 2.228593 3.604401 2.501587 3.405177 14 H 2.337499 3.262957 1.106622 2.254015 2.207787 15 H 3.480658 3.262942 2.253995 1.106628 3.264950 16 H 3.256782 2.797109 3.355384 2.791540 3.347259 17 H 3.283002 4.404474 4.119252 3.671230 4.562791 18 H 2.151274 2.797049 2.791427 3.355305 2.450137 19 H 2.181297 4.404456 3.671272 4.119291 3.947403 20 H 3.731201 4.069752 3.589946 2.351800 4.416679 21 H 3.425134 5.463270 3.785499 3.227387 5.152891 22 H 2.231799 5.463360 3.227503 3.785509 4.547617 23 H 1.110089 4.069939 2.351908 3.590007 2.910284 11 12 13 14 15 11 O 0.000000 12 C 3.405169 0.000000 13 O 4.430586 1.221275 0.000000 14 H 2.922136 3.264966 4.447424 0.000000 15 H 4.447414 2.207779 2.922114 2.537074 0.000000 16 H 4.194082 2.450294 2.736263 4.445607 3.738697 17 H 5.354692 3.947452 4.301005 5.070916 4.459596 18 H 2.736063 3.347241 4.194126 3.738551 4.445532 19 H 4.300896 4.562835 5.354762 4.459617 5.070983 20 H 5.566166 2.910109 3.088081 4.347120 2.572315 21 H 6.178388 4.547496 5.173273 4.026474 3.111100 22 H 5.173436 5.152935 6.178404 3.111227 4.026459 23 H 3.088278 4.416822 5.566316 2.572349 4.347145 16 17 18 19 20 16 H 0.000000 17 H 1.801605 0.000000 18 H 2.280493 2.912592 0.000000 19 H 2.912511 2.296518 1.801596 0.000000 20 H 2.512111 2.550995 4.165232 4.198122 0.000000 21 H 4.320580 3.656400 4.953763 4.391383 2.498211 22 H 4.953779 4.391190 4.320593 3.656533 4.324991 23 H 4.165307 4.198040 2.512142 2.551013 4.840485 21 22 23 21 H 0.000000 22 H 2.575050 0.000000 23 H 4.324992 2.498213 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2509249 0.9067392 0.6858235 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 473.6137099124 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.113397918771 A.U. after 12 cycles Convg = 0.6579D-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=2.54D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.92D-02 Max=2.15D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.26D-03 Max=3.76D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.57D-04 Max=1.03D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.89D-04 Max=1.55D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.84D-05 Max=3.07D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.56D-06 Max=5.56D-05 LinEq1: Iter= 7 NonCon= 52 RMS=1.07D-06 Max=8.86D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.30D-07 Max=1.09D-06 LinEq1: Iter= 9 NonCon= 1 RMS=1.62D-08 Max=9.73D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.93D-09 Max=1.11D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 88.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001200707 -0.001683073 -0.001844454 2 6 0.001203183 0.001683937 -0.001844505 3 6 -0.045175631 0.014838918 -0.031230763 4 6 -0.001542642 0.000068937 -0.006003659 5 6 -0.001538728 -0.000071179 -0.005999552 6 6 -0.045185787 -0.014837796 -0.031231227 7 8 0.001147539 0.000000826 -0.010041948 8 6 0.038579897 0.010759206 0.039440388 9 6 0.038575695 -0.010759455 0.039443186 10 6 0.006391700 0.000134784 0.005212109 11 8 -0.002247335 -0.001974943 -0.002566238 12 6 0.006390627 -0.000134343 0.005212846 13 8 -0.002248220 0.001975646 -0.002565670 14 1 -0.000576889 -0.002042958 0.000861990 15 1 -0.000576277 0.002042462 0.000862548 16 1 0.000555619 -0.000010724 0.001239236 17 1 0.001321825 -0.000485824 -0.002541620 18 1 0.000556055 0.000010744 0.001240411 19 1 0.001323061 0.000484766 -0.002541506 20 1 -0.001122493 0.000858423 -0.000942957 21 1 0.002045873 -0.000834591 0.003392234 22 1 0.002045737 0.000834675 0.003392194 23 1 -0.001123514 -0.000858438 -0.000943042 ------------------------------------------------------------------- Cartesian Forces: Max 0.045185787 RMS 0.013843911 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= -0.0026637052 Current lowest Hessian eigenvalue = 0.0002877083 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 = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 2.65303 # 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 2.389630 0.673306 -0.673196 2 6 0 2.389524 -0.673573 -0.673160 3 6 0 1.256401 -1.305697 0.035771 4 6 0 1.029852 -0.761224 1.437525 5 6 0 1.029899 0.761332 1.437464 6 6 0 1.256623 1.305659 0.035699 7 8 0 -2.007536 0.000058 0.260831 8 6 0 -0.080206 0.763465 -0.951193 9 6 0 -0.080238 -0.763507 -0.951134 10 6 0 -1.345635 1.140297 -0.223566 11 8 0 -1.825966 2.214816 0.102065 12 6 0 -1.345709 -1.140238 -0.223517 13 8 0 -1.826100 -2.214723 0.102135 14 1 0 0.036758 1.260249 -1.935061 15 1 0 0.036684 -1.260341 -1.934989 16 1 0 0.036488 -1.140288 1.802935 17 1 0 1.805207 -1.150188 2.146019 18 1 0 0.036516 1.140487 1.802734 19 1 0 1.805187 1.150311 2.146023 20 1 0 1.249677 -2.416774 0.009775 21 1 0 3.084590 -1.291281 -1.252713 22 1 0 3.084799 1.290866 -1.252786 23 1 0 1.250010 2.416726 0.009562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346879 0.000000 3 C 2.388158 1.478558 0.000000 4 C 2.891716 2.512247 1.520753 0.000000 5 C 2.512271 2.891758 2.507719 1.522556 0.000000 6 C 1.478550 2.388159 2.611356 2.507698 1.520737 7 O 4.545409 4.545355 3.522632 3.345129 3.345148 8 C 2.487067 2.870879 2.653686 3.043498 2.634012 9 C 2.870877 2.486983 1.747729 2.634008 3.043508 10 C 3.791102 4.176562 3.580605 3.466691 2.923319 11 O 4.555056 5.168571 4.679679 4.335432 3.471580 12 C 4.176591 3.791032 2.620226 2.923355 3.466747 13 O 5.168582 4.554966 3.214428 3.471656 4.335520 14 H 2.733645 3.296599 3.457714 4.055481 3.550940 15 H 3.296584 2.733563 2.318116 3.550965 4.055499 16 H 3.867509 3.447557 2.153698 1.124271 2.176371 17 H 3.408028 2.918281 2.185983 1.120014 2.181068 18 H 3.447555 3.867494 3.254857 2.176374 1.124273 19 H 2.918408 3.408195 3.284251 2.181073 1.120014 20 H 3.363709 2.191894 1.111401 2.197188 3.490981 21 H 2.162963 1.095701 2.236666 3.426411 3.958791 22 H 1.095702 2.162959 3.427179 3.958744 3.426436 23 H 2.191896 3.363711 3.722522 3.490977 2.197199 6 7 8 9 10 6 C 0.000000 7 O 3.522784 0.000000 8 C 1.747868 2.401332 0.000000 9 C 2.653768 2.401326 1.526972 0.000000 10 C 2.620364 1.404599 1.507566 2.398969 0.000000 11 O 3.214549 2.227853 2.502689 3.609322 1.221206 12 C 3.580745 1.404592 2.398978 1.507571 2.280535 13 O 4.679817 2.227860 3.609328 2.502686 3.404863 14 H 2.318195 3.254099 1.108364 2.253306 2.203319 15 H 3.457776 3.254084 2.253287 1.108370 3.256200 16 H 3.254921 2.802947 3.350092 2.782173 3.349334 17 H 3.284141 4.406133 4.099948 3.646476 4.559502 18 H 2.153684 2.802890 2.782065 3.350017 2.452801 19 H 2.185983 4.406119 3.646519 4.099989 3.942426 20 H 3.722529 4.063686 3.578542 2.329230 4.409404 21 H 3.427181 5.467003 3.785344 3.222675 5.157384 22 H 2.236658 5.467092 3.222788 3.785354 4.550902 23 H 1.111395 4.063869 2.329335 3.578601 2.901895 11 12 13 14 15 11 O 0.000000 12 C 3.404855 0.000000 13 O 4.429539 1.221206 0.000000 14 H 2.920757 3.256215 4.438000 0.000000 15 H 4.437991 2.203310 2.920734 2.520589 0.000000 16 H 4.197430 2.452953 2.741600 4.442431 3.739851 17 H 5.355970 3.942471 4.300825 5.058936 4.449094 18 H 2.741404 3.349320 4.197477 3.739713 4.442358 19 H 4.300721 4.559548 5.356041 4.449120 5.059002 20 H 5.560550 2.901724 3.083790 4.332904 2.567255 21 H 6.183987 4.550782 5.177185 4.033012 3.123490 22 H 5.177346 5.157428 6.184003 3.123618 4.032996 23 H 3.083983 4.409544 5.560697 2.567290 4.332928 16 17 18 19 20 16 H 0.000000 17 H 1.801713 0.000000 18 H 2.280776 2.914327 0.000000 19 H 2.914249 2.300499 1.801704 0.000000 20 H 2.513297 2.544876 4.164200 4.194787 0.000000 21 H 4.318646 3.634296 4.953787 4.376031 2.495499 22 H 4.953800 4.375840 4.318662 3.634428 4.325312 23 H 4.164274 4.194707 2.513328 2.544896 4.833500 21 22 23 21 H 0.000000 22 H 2.582147 0.000000 23 H 4.325314 2.495503 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2550903 0.9099137 0.6869962 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 474.0553788599 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.122373761201 A.U. after 12 cycles Convg = 0.5722D-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=2.42D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.90D-02 Max=2.11D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.02D-03 Max=3.77D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.11D-04 Max=9.94D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.79D-04 Max=1.56D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.81D-05 Max=2.87D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.44D-06 Max=5.15D-05 LinEq1: Iter= 7 NonCon= 46 RMS=1.02D-06 Max=8.46D-06 LinEq1: Iter= 8 NonCon= 5 RMS=1.22D-07 Max=8.94D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.47D-08 Max=8.87D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.72D-09 Max=9.25D-09 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 0.000673220 -0.001342432 -0.001380975 2 6 0.000676097 0.001343403 -0.001380982 3 6 -0.043641302 0.014467999 -0.030698351 4 6 -0.001712354 0.000087916 -0.006736625 5 6 -0.001708748 -0.000090236 -0.006732976 6 6 -0.043656087 -0.014469007 -0.030702060 7 8 0.001062755 0.000000926 -0.010662080 8 6 0.037171867 0.009859259 0.039073943 9 6 0.037163979 -0.009857686 0.039073577 10 6 0.006945036 0.000127087 0.005885678 11 8 -0.002323242 -0.002062339 -0.002870446 12 6 0.006943475 -0.000126503 0.005886084 13 8 -0.002324173 0.002063040 -0.002869800 14 1 -0.000366900 -0.002025051 0.001032613 15 1 -0.000366434 0.002024629 0.001032977 16 1 0.000603589 -0.000053317 0.001239480 17 1 0.001369775 -0.000473304 -0.002694633 18 1 0.000604039 0.000053314 0.001240709 19 1 0.001371042 0.000472285 -0.002694668 20 1 -0.001206853 0.000862258 -0.001006024 21 1 0.001964664 -0.000837939 0.003485344 22 1 0.001964481 0.000838078 0.003485345 23 1 -0.001207928 -0.000862379 -0.001006131 ------------------------------------------------------------------- Cartesian Forces: Max 0.043656087 RMS 0.013523549 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 = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 2.91835 # 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 2.389779 0.672861 -0.673597 2 6 0 2.389674 -0.673127 -0.673561 3 6 0 1.241217 -1.300656 0.025007 4 6 0 1.029222 -0.761188 1.435000 5 6 0 1.029269 0.761295 1.434939 6 6 0 1.241432 1.300617 0.024934 7 8 0 -2.007268 0.000058 0.257902 8 6 0 -0.067309 0.766796 -0.937404 9 6 0 -0.067345 -0.766838 -0.937345 10 6 0 -1.343077 1.140345 -0.221350 11 8 0 -1.826598 2.214256 0.101258 12 6 0 -1.343152 -1.140285 -0.221301 13 8 0 -1.826732 -2.214163 0.101328 14 1 0 0.035582 1.251832 -1.930639 15 1 0 0.035510 -1.251925 -1.930566 16 1 0 0.039108 -1.140620 1.808186 17 1 0 1.811169 -1.152169 2.134374 18 1 0 0.039138 1.140819 1.807990 19 1 0 1.811154 1.152288 2.134377 20 1 0 1.244422 -2.413218 0.005393 21 1 0 3.092905 -1.294951 -1.237872 22 1 0 3.093113 1.294536 -1.237945 23 1 0 1.244750 2.413170 0.005179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345988 0.000000 3 C 2.387888 1.483491 0.000000 4 C 2.890293 2.510899 1.524482 0.000000 5 C 2.510923 2.890336 2.506885 1.522483 0.000000 6 C 1.483484 2.387890 2.601273 2.506862 1.524466 7 O 4.544709 4.544657 3.506958 3.344447 3.344467 8 C 2.472994 2.860028 2.629227 3.027443 2.613528 9 C 2.860027 2.472915 1.709800 2.613524 3.027455 10 C 3.789100 4.174519 3.563390 3.462242 2.918047 11 O 4.555671 5.168586 4.666038 4.334494 3.470703 12 C 4.174547 3.789033 2.601028 2.918082 3.462300 13 O 5.168596 4.555582 3.201973 3.470776 4.334584 14 H 2.730862 3.290511 3.434138 4.045627 3.543326 15 H 3.290495 2.730780 2.297906 3.543348 4.045645 16 H 3.869576 3.450041 2.156480 1.124082 2.176467 17 H 3.398562 2.906656 2.190051 1.119568 2.182182 18 H 3.450040 3.869563 3.253432 2.176469 1.124084 19 H 2.906781 3.398727 3.284996 2.182187 1.119568 20 H 3.361065 2.191004 1.112740 2.195288 3.488184 21 H 2.164503 1.095283 2.241349 3.418762 3.953563 22 H 1.095284 2.164499 3.429226 3.953516 3.418788 23 H 2.191006 3.361067 3.713881 3.488179 2.195299 6 7 8 9 10 6 C 0.000000 7 O 3.507105 0.000000 8 C 1.709930 2.404181 0.000000 9 C 2.629306 2.404173 1.533635 0.000000 10 C 2.601159 1.403954 1.509919 2.403641 0.000000 11 O 3.202089 2.227073 2.503808 3.613944 1.221128 12 C 3.563525 1.403948 2.403651 1.509922 2.280630 13 O 4.666171 2.227080 3.613953 2.503804 3.404522 14 H 2.297982 3.244979 1.110118 2.252167 2.198818 15 H 3.434196 3.244965 2.252150 1.110125 3.247288 16 H 3.253492 2.809303 3.344821 2.772902 3.351455 17 H 3.284889 4.407861 4.080064 3.621153 4.555691 18 H 2.156464 2.809251 2.772799 3.344751 2.455349 19 H 2.190054 4.407850 3.621196 4.080108 3.936847 20 H 3.713888 4.057235 3.566791 2.306525 4.401633 21 H 3.429227 5.470481 3.785239 3.218136 5.161581 22 H 2.241343 5.470569 3.218245 3.785250 4.553791 23 H 1.112734 4.057413 2.306623 3.566847 2.892792 11 12 13 14 15 11 O 0.000000 12 C 3.404514 0.000000 13 O 4.428419 1.221128 0.000000 14 H 2.919346 3.247302 4.428344 0.000000 15 H 4.428337 2.198809 2.919322 2.503757 0.000000 16 H 4.201149 2.455496 2.747221 4.438767 3.740411 17 H 5.357212 3.936888 4.300632 5.045420 4.436965 18 H 2.747030 3.351445 4.201199 3.740279 4.438698 19 H 4.300533 4.555739 5.357285 4.436995 5.045485 20 H 5.554626 2.892626 3.079093 4.317651 2.560861 21 H 6.189452 4.553674 5.180854 4.038967 3.135178 22 H 5.181014 5.161625 6.189467 3.135306 4.038951 23 H 3.079281 4.401770 5.554769 2.560896 4.317673 16 17 18 19 20 16 H 0.000000 17 H 1.801869 0.000000 18 H 2.281438 2.916232 0.000000 19 H 2.916157 2.304457 1.801860 0.000000 20 H 2.514428 2.538505 4.163321 4.191252 0.000000 21 H 4.316013 3.610440 4.953357 4.359349 2.492614 22 H 4.953367 4.359161 4.316030 3.610569 4.325621 23 H 4.163392 4.191174 2.514459 2.538527 4.826389 21 22 23 21 H 0.000000 22 H 2.589487 0.000000 23 H 4.325623 2.492618 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2594334 0.9131757 0.6881760 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 474.5185812077 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.131015069291 A.U. after 12 cycles Convg = 0.5004D-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=2.29D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.89D-02 Max=2.06D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.80D-03 Max=3.69D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.80D-04 Max=9.04D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.64D-04 Max=1.47D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.72D-05 Max=2.75D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.28D-06 Max=5.39D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.80D-07 Max=7.91D-06 LinEq1: Iter= 8 NonCon= 5 RMS=1.15D-07 Max=7.56D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.35D-08 Max=8.08D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.54D-09 Max=8.92D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.98 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 0.000211799 -0.001041046 -0.000899230 2 6 0.000215251 0.001042089 -0.000899135 3 6 -0.040534174 0.013425428 -0.028996120 4 6 -0.001786982 0.000098184 -0.007310248 5 6 -0.001783807 -0.000100607 -0.007307312 6 6 -0.040554021 -0.013429009 -0.029003538 7 8 0.000939889 0.000001076 -0.011130167 8 6 0.034265099 0.008622053 0.037395412 9 6 0.034253342 -0.008618400 0.037391402 10 6 0.007320917 0.000130906 0.006467815 11 8 -0.002373843 -0.002098684 -0.003131479 12 6 0.007318802 -0.000130106 0.006467745 13 8 -0.002374772 0.002099436 -0.003130742 14 1 -0.000202121 -0.001971419 0.001136386 15 1 -0.000201820 0.001971123 0.001136506 16 1 0.000646366 -0.000095985 0.001213189 17 1 0.001393633 -0.000443001 -0.002788829 18 1 0.000646843 0.000095958 0.001214472 19 1 0.001394936 0.000442055 -0.002789091 20 1 -0.001252072 0.000822193 -0.001045598 21 1 0.001855114 -0.000823239 0.003527133 22 1 0.001854851 0.000823453 0.003527183 23 1 -0.001253230 -0.000822460 -0.001045753 ------------------------------------------------------------------- Cartesian Forces: Max 0.040554021 RMS 0.012722823 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 = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 3.18367 # 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 2.389776 0.672491 -0.673837 2 6 0 2.389673 -0.672757 -0.673801 3 6 0 1.226323 -1.295746 0.014263 4 6 0 1.028535 -0.761148 1.432081 5 6 0 1.028583 0.761253 1.432022 6 6 0 1.226530 1.295705 0.014185 7 8 0 -2.007026 0.000058 0.254624 8 6 0 -0.054792 0.769851 -0.923417 9 6 0 -0.054834 -0.769891 -0.923360 10 6 0 -1.340207 1.140402 -0.218747 11 8 0 -1.827294 2.213650 0.100317 12 6 0 -1.340283 -1.140342 -0.218698 13 8 0 -1.827429 -2.213557 0.100387 14 1 0 0.034946 1.243070 -1.925544 15 1 0 0.034875 -1.243164 -1.925471 16 1 0 0.042118 -1.141177 1.813681 17 1 0 1.817681 -1.154125 2.121523 18 1 0 0.042150 1.141375 1.813492 19 1 0 1.817672 1.154240 2.121524 20 1 0 1.238637 -2.409674 0.000535 21 1 0 3.101358 -1.298817 -1.221778 22 1 0 3.101564 1.298404 -1.221851 23 1 0 1.238959 2.409625 0.000320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345248 0.000000 3 C 2.387690 1.488264 0.000000 4 C 2.888458 2.509033 1.528111 0.000000 5 C 2.509057 2.888501 2.506070 1.522401 0.000000 6 C 1.488258 2.387691 2.591451 2.506047 1.528097 7 O 4.543795 4.543745 3.491623 3.343721 3.343742 8 C 2.459204 2.849357 2.605224 3.010967 2.592656 9 C 2.849359 2.459132 1.672430 2.592656 3.010983 10 C 3.786664 4.172124 3.546292 3.457175 2.912037 11 O 4.556113 5.168502 4.652724 4.333448 3.469716 12 C 4.172153 3.786598 2.581838 2.912071 3.457234 13 O 5.168512 4.556027 3.189858 3.469788 4.333538 14 H 2.727188 3.283594 3.409958 4.034569 3.534503 15 H 3.283578 2.727108 2.277033 3.534523 4.034588 16 H 3.871516 3.452246 2.159662 1.123859 2.176699 17 H 3.387898 2.893566 2.193241 1.119158 2.183291 18 H 3.452247 3.871507 3.252546 2.176700 1.123861 19 H 2.893688 3.388059 3.285221 2.183296 1.119158 20 H 3.358518 2.190090 1.114081 2.193423 3.485406 21 H 2.166251 1.094864 2.245788 3.410081 3.947523 22 H 1.094865 2.166246 3.431344 3.947475 3.410106 23 H 2.190091 3.358520 3.705419 3.485400 2.193435 6 7 8 9 10 6 C 0.000000 7 O 3.491761 0.000000 8 C 1.672545 2.406570 0.000000 9 C 2.605297 2.406559 1.539742 0.000000 10 C 2.581959 1.403250 1.512004 2.407879 0.000000 11 O 3.189966 2.226231 2.504865 3.618156 1.221031 12 C 3.546419 1.403244 2.407894 1.512006 2.280744 13 O 4.652850 2.226238 3.618168 2.504860 3.404155 14 H 2.277101 3.235407 1.111867 2.250432 2.194252 15 H 3.410009 3.235394 2.250418 1.111872 3.238077 16 H 3.252601 2.816393 3.339630 2.763811 3.353683 17 H 3.285118 4.409743 4.059495 3.595172 4.551260 18 H 2.159647 2.816344 2.763711 3.339567 2.457825 19 H 2.193248 4.409736 3.595211 4.059542 3.930555 20 H 3.705424 4.050395 3.554719 2.283755 4.393354 21 H 3.431345 5.473795 3.785458 3.214088 5.165594 22 H 2.245784 5.473881 3.214190 3.785471 4.556371 23 H 1.114075 4.050568 2.283843 3.554772 2.882883 11 12 13 14 15 11 O 0.000000 12 C 3.404146 0.000000 13 O 4.427207 1.221031 0.000000 14 H 2.917889 3.238090 4.418270 0.000000 15 H 4.418264 2.194243 2.917865 2.486234 0.000000 16 H 4.205375 2.457966 2.753285 4.434691 3.740550 17 H 5.358453 3.930593 4.300490 5.030252 4.423176 18 H 2.753099 3.353677 4.205427 3.740425 4.434627 19 H 4.300395 4.551310 5.358527 4.423207 5.030316 20 H 5.548425 2.882724 3.073954 4.301301 2.553289 21 H 6.194915 4.556255 5.184382 4.044670 3.146681 22 H 5.184539 5.165637 6.194930 3.146807 4.044655 23 H 3.074136 4.393486 5.548563 2.553321 4.301320 16 17 18 19 20 16 H 0.000000 17 H 1.802099 0.000000 18 H 2.282552 2.918341 0.000000 19 H 2.918270 2.308365 1.802090 0.000000 20 H 2.515600 2.531854 4.162733 4.187524 0.000000 21 H 4.312519 3.584191 4.952389 4.340853 2.489535 22 H 4.952396 4.340668 4.312538 3.584316 4.326034 23 H 4.162799 4.187449 2.515631 2.531878 4.819299 21 22 23 21 H 0.000000 22 H 2.597221 0.000000 23 H 4.326037 2.489540 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2639821 0.9165297 0.6893529 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 475.0046414013 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.138989249784 A.U. after 12 cycles Convg = 0.4248D-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=2.17D-01 Max=2.21D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.88D-02 Max=1.99D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.61D-03 Max=3.56D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.51D-04 Max=7.85D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.44D-04 Max=1.29D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.55D-05 Max=2.47D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.09D-06 Max=5.19D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.43D-07 Max=7.28D-06 LinEq1: Iter= 8 NonCon= 5 RMS=1.10D-07 Max=6.71D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.27D-08 Max=7.84D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.40D-09 Max=8.32D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.05 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000152384 -0.000765590 -0.000387151 2 6 -0.000148184 0.000766669 -0.000386877 3 6 -0.035562159 0.011587513 -0.025930313 4 6 -0.001724698 0.000092916 -0.007661025 5 6 -0.001722085 -0.000095485 -0.007659048 6 6 -0.035586375 -0.011593709 -0.025941121 7 8 0.000736572 0.000001270 -0.011383235 8 6 0.029605175 0.006969364 0.034122907 9 6 0.029590444 -0.006963813 0.034115521 10 6 0.007442648 0.000152358 0.006924773 11 8 -0.002403384 -0.002061202 -0.003326882 12 6 0.007439952 -0.000151255 0.006924089 13 8 -0.002404264 0.002062082 -0.003326051 14 1 -0.000092546 -0.001868692 0.001158516 15 1 -0.000092413 0.001868575 0.001158369 16 1 0.000681817 -0.000137220 0.001154068 17 1 0.001386217 -0.000388449 -0.002800756 18 1 0.000682336 0.000137174 0.001155398 19 1 0.001387554 0.000387613 -0.002801326 20 1 -0.001245983 0.000727535 -0.001054095 21 1 0.001714698 -0.000781335 0.003499230 22 1 0.001714312 0.000781649 0.003499330 23 1 -0.001247247 -0.000727966 -0.001054321 ------------------------------------------------------------------- Cartesian Forces: Max 0.035586375 RMS 0.011355519 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 = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 3.44896 # 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 2.389636 0.672184 -0.673869 2 6 0 2.389535 -0.672450 -0.673833 3 6 0 1.211859 -1.291109 0.003595 4 6 0 1.027815 -0.761108 1.428631 5 6 0 1.027864 0.761212 1.428573 6 6 0 1.212055 1.291065 0.003513 7 8 0 -2.006841 0.000059 0.250821 8 6 0 -0.042887 0.772535 -0.909191 9 6 0 -0.042935 -0.772572 -0.909139 10 6 0 -1.336930 1.140482 -0.215588 11 8 0 -1.828102 2.212985 0.099186 12 6 0 -1.337007 -1.140421 -0.215539 13 8 0 -1.828237 -2.212891 0.099257 14 1 0 0.034621 1.233718 -1.919821 15 1 0 0.034550 -1.233813 -1.919749 16 1 0 0.045721 -1.142034 1.819582 17 1 0 1.825047 -1.156007 2.107007 18 1 0 0.045756 1.142233 1.819399 19 1 0 1.825046 1.156118 2.107004 20 1 0 1.232196 -2.406269 -0.004987 21 1 0 3.110292 -1.302976 -1.203706 22 1 0 3.110496 1.302565 -1.203778 23 1 0 1.232512 2.406217 -0.005203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344634 0.000000 3 C 2.387601 1.492839 0.000000 4 C 2.886069 2.506491 1.531503 0.000000 5 C 2.506514 2.886112 2.505282 1.522320 0.000000 6 C 1.492835 2.387602 2.582174 2.505258 1.531491 7 O 4.542667 4.542618 3.476819 3.343015 3.343036 8 C 2.445939 2.839023 2.581897 2.993973 2.571337 9 C 2.839027 2.445875 1.635993 2.571343 2.993994 10 C 3.783731 4.169322 3.529448 3.451306 2.905058 11 O 4.556424 5.168342 4.639955 4.332310 3.468639 12 C 4.169350 3.783669 2.562703 2.905092 3.451366 13 O 5.168350 4.556340 3.178211 3.468709 4.332400 14 H 2.722832 3.275910 3.385288 4.022176 3.524420 15 H 3.275893 2.722754 2.255791 3.524440 4.022195 16 H 3.873322 3.454141 2.163310 1.123590 2.177117 17 H 3.375546 2.878462 2.195129 1.118802 2.184376 18 H 3.454143 3.873316 3.252398 2.177118 1.123592 19 H 2.878578 3.375701 3.284699 2.184381 1.118802 20 H 3.356180 2.189273 1.115378 2.191709 3.482783 21 H 2.168255 1.094449 2.249837 3.399931 3.940338 22 H 1.094450 2.168250 3.433615 3.940290 3.399954 23 H 2.189274 3.356182 3.697394 3.482776 2.191720 6 7 8 9 10 6 C 0.000000 7 O 3.476945 0.000000 8 C 1.636087 2.408208 0.000000 9 C 2.581962 2.408193 1.545106 0.000000 10 C 2.562811 1.402456 1.513611 2.411474 0.000000 11 O 3.178309 2.225305 2.505737 3.621752 1.220900 12 C 3.529564 1.402449 2.411493 1.513611 2.280903 13 O 4.640070 2.225313 3.621769 2.505731 3.403766 14 H 2.255848 3.225085 1.113584 2.247820 2.189579 15 H 3.385330 3.225072 2.247811 1.113589 3.228373 16 H 3.252447 2.824606 3.334611 2.755046 3.356117 17 H 3.284601 4.411948 4.038056 3.568405 4.546031 18 H 2.163296 2.824563 2.754948 3.334556 2.460284 19 H 2.195141 4.411943 3.568437 4.038107 3.923361 20 H 3.697398 4.043169 3.542346 2.261065 4.384541 21 H 3.433617 5.477098 3.786426 3.211065 5.169588 22 H 2.249836 5.477182 3.211158 3.786440 4.558770 23 H 1.115374 4.043334 2.261140 3.542395 2.871999 11 12 13 14 15 11 O 0.000000 12 C 3.403756 0.000000 13 O 4.425876 1.220900 0.000000 14 H 2.916349 3.228386 4.407497 0.000000 15 H 4.407492 2.189571 2.916326 2.467531 0.000000 16 H 4.210360 2.460419 2.760068 4.430289 3.740474 17 H 5.359753 3.923398 4.300530 5.013158 4.407573 18 H 2.759889 3.356116 4.210416 3.740356 4.430231 19 H 4.300440 4.546083 5.359827 4.407603 5.013221 20 H 5.542002 2.871848 3.068308 4.283723 2.544666 21 H 6.200584 4.558659 5.187941 4.050604 3.158749 22 H 5.188095 5.169631 6.200598 3.158871 4.050589 23 H 3.068484 4.384667 5.542135 2.544692 4.283738 16 17 18 19 20 16 H 0.000000 17 H 1.802445 0.000000 18 H 2.284267 2.920702 0.000000 19 H 2.920635 2.312125 1.802437 0.000000 20 H 2.516955 2.524905 4.162678 4.183608 0.000000 21 H 4.307873 3.554472 4.950716 4.319699 2.486248 22 H 4.950718 4.319519 4.307893 3.554590 4.326726 23 H 4.162739 4.183535 2.516986 2.524928 4.812486 21 22 23 21 H 0.000000 22 H 2.605540 0.000000 23 H 4.326728 2.486253 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2687890 0.9199825 0.6905068 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 475.5156688377 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.145918979718 A.U. after 12 cycles Convg = 0.3885D-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=2.17D-01 Max=2.30D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.87D-02 Max=1.92D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.43D-03 Max=3.39D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.24D-04 Max=6.58D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.20D-04 Max=1.14D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.21D-05 Max=2.34D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.86D-06 Max=4.72D-05 LinEq1: Iter= 7 NonCon= 44 RMS=9.10D-07 Max=6.60D-06 LinEq1: Iter= 8 NonCon= 5 RMS=1.05D-07 Max=6.22D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.21D-08 Max=7.61D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.31D-09 Max=7.63D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 84.27 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 -0.000369828 -0.000504279 0.000171594 2 6 -0.000364768 0.000505351 0.000172136 3 6 -0.028544342 0.008878300 -0.021392174 4 6 -0.001461161 0.000061247 -0.007694724 5 6 -0.001459204 -0.000064006 -0.007693883 6 6 -0.028570564 -0.008886473 -0.021404878 7 8 0.000381509 0.000001502 -0.011313731 8 6 0.023070985 0.004883025 0.029014197 9 6 0.023055682 -0.004876466 0.029004847 10 6 0.007193703 0.000197516 0.007196328 11 8 -0.002417504 -0.001911645 -0.003419269 12 6 0.007190530 -0.000196056 0.007194915 13 8 -0.002418289 0.001912772 -0.003418353 14 1 -0.000050822 -0.001696575 0.001083130 15 1 -0.000050828 0.001696677 0.001082745 16 1 0.000706134 -0.000174288 0.001051495 17 1 0.001334537 -0.000300407 -0.002693866 18 1 0.000706707 0.000174229 0.001052843 19 1 0.001335888 0.000299712 -0.002694799 20 1 -0.001170205 0.000569001 -0.001020087 21 1 0.001536982 -0.000696613 0.003370892 22 1 0.001536430 0.000697049 0.003371032 23 1 -0.001171572 -0.000569572 -0.001020392 ------------------------------------------------------------------- Cartesian Forces: Max 0.029014197 RMS 0.009374552 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 = 0.26525 NET REACTION COORDINATE UP TO THIS POINT = 3.71421 # 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 2.389390 0.671938 -0.673567 2 6 0 2.389292 -0.672203 -0.673530 3 6 0 1.198154 -1.287030 -0.006887 4 6 0 1.027138 -0.761085 1.424387 5 6 0 1.027189 0.761187 1.424328 6 6 0 1.198335 1.286981 -0.006977 7 8 0 -2.006818 0.000060 0.246165 8 6 0 -0.032056 0.774650 -0.894706 9 6 0 -0.032112 -0.774684 -0.894658 10 6 0 -1.333092 1.140614 -0.211535 11 8 0 -1.829127 2.212249 0.097757 12 6 0 -1.333171 -1.140553 -0.211488 13 8 0 -1.829263 -2.212155 0.097828 14 1 0 0.034212 1.223433 -1.913509 15 1 0 0.034141 -1.223525 -1.913440 16 1 0 0.050324 -1.143348 1.826140 17 1 0 1.833823 -1.157656 2.090066 18 1 0 0.050363 1.143546 1.825967 19 1 0 1.833830 1.157763 2.090056 20 1 0 1.224915 -2.403268 -0.011515 21 1 0 3.120322 -1.307526 -1.182381 22 1 0 3.120521 1.307118 -1.182453 23 1 0 1.225221 2.403211 -0.011733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344141 0.000000 3 C 2.387690 1.497076 0.000000 4 C 2.882827 2.502922 1.534409 0.000000 5 C 2.502943 2.882870 2.504556 1.522272 0.000000 6 C 1.497075 2.387692 2.574011 2.504532 1.534401 7 O 4.541362 4.541317 3.463016 3.342520 3.342541 8 C 2.433691 2.829351 2.559719 2.976334 2.549529 9 C 2.829359 2.433639 1.601309 2.549542 2.976360 10 C 3.780212 4.166040 3.513195 3.444326 2.896712 11 O 4.556686 5.168172 4.628211 4.331156 3.467552 12 C 4.166066 3.780154 2.543801 2.896747 3.444388 13 O 5.168179 4.556605 3.167344 3.467620 4.331245 14 H 2.718173 3.267627 3.360415 4.008211 3.512952 15 H 3.267609 2.718101 2.234704 3.512974 4.008232 16 H 3.874924 3.455590 2.167521 1.123253 2.177837 17 H 3.360615 2.860362 2.195000 1.118542 2.185365 18 H 3.455594 3.874922 3.253380 2.177838 1.123255 19 H 2.860469 3.360762 3.283027 2.185370 1.118542 20 H 3.354282 2.188749 1.116568 2.190364 3.480591 21 H 2.170583 1.094061 2.253206 3.387514 3.931375 22 H 1.094062 2.170578 3.436140 3.931326 3.387534 23 H 2.188748 3.354282 3.690344 3.480581 2.190373 6 7 8 9 10 6 C 0.000000 7 O 3.463127 0.000000 8 C 1.601376 2.408581 0.000000 9 C 2.559773 2.408561 1.549334 0.000000 10 C 2.543892 1.401521 1.514380 2.414036 0.000000 11 O 3.167430 2.224271 2.506220 3.624351 1.220702 12 C 3.513298 1.401514 2.414061 1.514377 2.281167 13 O 4.628313 2.224280 3.624373 2.506213 3.403374 14 H 2.234744 3.213508 1.115239 2.243864 2.184741 15 H 3.360445 3.213497 2.243860 1.115242 3.217912 16 H 3.253421 2.834702 3.329941 2.746899 3.358935 17 H 3.282938 4.414838 4.015491 3.540757 4.539687 18 H 2.167509 2.834665 2.746804 3.329896 2.462797 19 H 2.195017 4.414837 3.540777 4.015546 3.914972 20 H 3.690347 4.035651 3.529754 2.238827 4.375215 21 H 3.436142 5.480701 3.788891 3.210069 5.173859 22 H 2.253209 5.480780 3.210150 3.788908 4.561257 23 H 1.116564 4.035806 2.238883 3.529796 2.859902 11 12 13 14 15 11 O 0.000000 12 C 3.403364 0.000000 13 O 4.424404 1.220702 0.000000 14 H 2.914615 3.217925 4.395597 0.000000 15 H 4.395591 2.184735 2.914594 2.446958 0.000000 16 H 4.216596 2.462924 2.768078 4.425708 3.740475 17 H 5.361227 3.915008 4.301067 4.993675 4.389903 18 H 2.767908 3.358942 4.216656 3.740364 4.425659 19 H 4.300982 4.539741 5.361303 4.389928 4.993735 20 H 5.535531 2.859763 3.062104 4.264776 2.535164 21 H 6.206820 4.561152 5.191885 4.057631 3.172698 22 H 5.192034 5.173900 6.206832 3.172814 4.057615 23 H 3.062270 4.375333 5.535655 2.535179 4.264784 16 17 18 19 20 16 H 0.000000 17 H 1.802978 0.000000 18 H 2.286895 2.923356 0.000000 19 H 2.923296 2.315419 1.802970 0.000000 20 H 2.518737 2.517728 4.163628 4.179511 0.000000 21 H 4.301516 3.519439 4.947986 4.294363 2.482769 22 H 4.947982 4.294192 4.301536 3.519544 4.327976 23 H 4.163682 4.179441 2.518767 2.517749 4.806479 21 22 23 21 H 0.000000 22 H 2.614644 0.000000 23 H 4.327978 2.482774 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2739366 0.9235238 0.6915853 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 476.0520900066 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.151424253714 A.U. after 12 cycles Convg = 0.3977D-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=2.38D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.87D-02 Max=1.89D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.27D-03 Max=3.21D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.98D-04 Max=5.37D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.18D-04 Max=1.17D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.59D-05 Max=2.20D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.51D-06 Max=4.47D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.81D-07 Max=6.21D-06 LinEq1: Iter= 8 NonCon= 5 RMS=1.03D-07 Max=6.01D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.17D-08 Max=7.38D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.26D-09 Max=6.91D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 83.61 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000355006 -0.000246607 0.000794723 2 6 -0.000349135 0.000247653 0.000795639 3 6 -0.019616864 0.005366177 -0.015503699 4 6 -0.000894934 -0.000011909 -0.007258325 5 6 -0.000893612 0.000008935 -0.007258622 6 6 -0.019640815 -0.005374798 -0.015515464 7 8 -0.000247096 0.000001719 -0.010726033 8 6 0.014901650 0.002499432 0.021979727 9 6 0.014889725 -0.002493608 0.021971130 10 6 0.006384688 0.000269676 0.007162599 11 8 -0.002424387 -0.001584614 -0.003339548 12 6 0.006381379 -0.000267861 0.007160467 13 8 -0.002425053 0.001586155 -0.003338600 14 1 -0.000092244 -0.001424601 0.000897356 15 1 -0.000092304 0.001424914 0.000896854 16 1 0.000711981 -0.000200892 0.000887615 17 1 0.001214737 -0.000167818 -0.002410157 18 1 0.000712623 0.000200827 0.000888917 19 1 0.001216046 0.000167273 -0.002411439 20 1 -0.000997142 0.000345823 -0.000925815 21 1 0.001307531 -0.000542362 0.003089351 22 1 0.001306780 0.000542926 0.003089496 23 1 -0.000998548 -0.000346441 -0.000926173 ------------------------------------------------------------------- Cartesian Forces: Max 0.021979727 RMS 0.006840278 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 = 0.26507 NET REACTION COORDINATE UP TO THIS POINT = 3.97929 # 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 2.389173 0.671770 -0.672560 2 6 0 2.389080 -0.672034 -0.672523 3 6 0 1.186073 -1.284184 -0.016931 4 6 0 1.026808 -0.761128 1.418847 5 6 0 1.026859 0.761228 1.418788 6 6 0 1.186236 1.284128 -0.017029 7 8 0 -2.007328 0.000061 0.240024 8 6 0 -0.023354 0.775816 -0.880147 9 6 0 -0.023417 -0.775845 -0.880106 10 6 0 -1.328519 1.140868 -0.205890 11 8 0 -1.830630 2.211477 0.095821 12 6 0 -1.328601 -1.140805 -0.205845 13 8 0 -1.830766 -2.211382 0.095892 14 1 0 0.032734 1.211859 -1.906741 15 1 0 0.032662 -1.211948 -1.906676 16 1 0 0.056796 -1.145447 1.833681 17 1 0 1.845047 -1.158556 2.069614 18 1 0 0.056841 1.145645 1.833519 19 1 0 1.845067 1.158659 2.069591 20 1 0 1.216691 -2.401301 -0.019654 21 1 0 3.132670 -1.312409 -1.155539 22 1 0 3.132862 1.312007 -1.155609 23 1 0 1.216984 2.401239 -0.019876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343803 0.000000 3 C 2.388107 1.500585 0.000000 4 C 2.878058 2.497509 1.536363 0.000000 5 C 2.497527 2.878101 2.504066 1.522355 0.000000 6 C 1.500587 2.388111 2.568312 2.504042 1.536358 7 O 4.540179 4.540138 3.451538 3.342904 3.342925 8 C 2.423675 2.821207 2.539971 2.958109 2.527502 9 C 2.821215 2.423636 1.570460 2.527523 2.958139 10 C 3.776118 4.162319 3.498536 3.435829 2.886436 11 O 4.557176 5.168263 4.618751 4.330327 3.466801 12 C 4.162342 3.776067 2.525832 2.886473 3.435892 13 O 5.168266 4.557100 3.158123 3.466868 4.330414 14 H 2.714352 3.259557 3.336435 3.992542 3.500071 15 H 3.259537 2.714286 2.215110 3.500096 3.992563 16 H 3.876017 3.456114 2.172390 1.122814 2.179121 17 H 3.341510 2.837603 2.191734 1.118465 2.185995 18 H 3.456120 3.876021 3.256286 2.179122 1.122816 19 H 2.837694 3.341642 3.279532 2.186001 1.118464 20 H 3.353321 2.188858 1.117540 2.189865 3.479474 21 H 2.173251 1.093760 2.255320 3.371354 3.919383 22 H 1.093761 2.173247 3.439009 3.919333 3.371368 23 H 2.188856 3.353321 3.685554 3.479462 2.189872 6 7 8 9 10 6 C 0.000000 7 O 3.451631 0.000000 8 C 1.570497 2.406810 0.000000 9 C 2.540010 2.406787 1.551661 0.000000 10 C 2.525903 1.400380 1.513718 2.414881 0.000000 11 O 3.158195 2.223147 2.505970 3.625266 1.220389 12 C 3.498622 1.400373 2.414910 1.513713 2.281673 13 O 4.618836 2.223157 3.625292 2.505963 3.403073 14 H 2.215130 3.199829 1.116769 2.237878 2.179665 15 H 3.336449 3.199820 2.237879 1.116771 3.206436 16 H 3.256317 2.848252 3.326040 2.740015 3.362468 17 H 3.279454 4.419342 3.991718 3.512617 4.531754 18 H 2.172382 2.848224 2.739926 3.326008 2.465448 19 H 2.191754 4.419346 3.512623 3.991774 3.905097 20 H 3.685556 4.028432 3.517418 2.218186 4.365746 21 H 3.439013 5.485413 3.794339 3.213200 5.179055 22 H 2.255325 5.485485 3.213266 3.794354 4.564556 23 H 1.117538 4.028572 2.218221 3.517450 2.846527 11 12 13 14 15 11 O 0.000000 12 C 3.403062 0.000000 13 O 4.422860 1.220390 0.000000 14 H 2.912322 3.206448 4.381980 0.000000 15 H 4.381974 2.179662 2.912304 2.423807 0.000000 16 H 4.225101 2.465565 2.778312 4.421338 3.741026 17 H 5.363170 3.905134 4.302978 4.971393 4.370180 18 H 2.778154 3.362485 4.225167 3.740924 4.421300 19 H 4.302900 4.531811 5.363247 4.370194 4.971448 20 H 5.529668 2.846406 3.055555 4.244735 2.525339 21 H 6.214340 4.564461 5.197108 4.067658 3.191293 22 H 5.197247 5.179091 6.214349 3.191398 4.067639 23 H 3.055707 4.365852 5.529779 2.525338 4.244732 16 17 18 19 20 16 H 0.000000 17 H 1.803795 0.000000 18 H 2.291092 2.926221 0.000000 19 H 2.926171 2.317216 1.803789 0.000000 20 H 2.521383 2.510834 4.166573 4.175299 0.000000 21 H 4.292355 3.476097 4.943402 4.262107 2.479294 22 H 4.943391 4.261949 4.292373 3.476183 4.330215 23 H 4.166616 4.175234 2.521413 2.510850 4.802540 21 22 23 21 H 0.000000 22 H 2.624415 0.000000 23 H 4.330215 2.479295 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2794917 0.9270186 0.6924162 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 476.5980819631 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.155231488610 A.U. after 12 cycles Convg = 0.4421D-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=2.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.80D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.11D-03 Max=3.01D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.72D-04 Max=4.33D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.16D-04 Max=1.19D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.43D-05 Max=2.06D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.41D-06 Max=5.36D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.31D-07 Max=5.60D-06 LinEq1: Iter= 8 NonCon= 5 RMS=1.00D-07 Max=5.94D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.15D-08 Max=7.03D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=6.12D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 83.09 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 0.000044934 0.000008931 0.001472557 2 6 0.000051151 -0.000007856 0.001473920 3 6 -0.009798656 0.001544830 -0.008997043 4 6 0.000114111 -0.000135667 -0.006097287 5 6 0.000115075 0.000132538 -0.006098347 6 6 -0.009815200 -0.001551643 -0.009004483 7 8 -0.001338194 0.000001807 -0.009255212 8 6 0.006289250 0.000332345 0.013450255 9 6 0.006284697 -0.000329453 0.013445638 10 6 0.004711662 0.000357248 0.006561366 11 8 -0.002431326 -0.000983632 -0.002951787 12 6 0.004709002 -0.000355253 0.006558820 13 8 -0.002431917 0.000985787 -0.002950940 14 1 -0.000222993 -0.001012647 0.000608150 15 1 -0.000222950 0.001013030 0.000607759 16 1 0.000683530 -0.000200405 0.000635455 17 1 0.000985594 0.000009892 -0.001866854 18 1 0.000684241 0.000200337 0.000636575 19 1 0.000986719 -0.000010340 -0.001868303 20 1 -0.000692721 0.000088387 -0.000745952 21 1 0.000994454 -0.000278390 0.002565957 22 1 0.000993534 0.000279042 0.002566022 23 1 -0.000693995 -0.000088888 -0.000746266 ------------------------------------------------------------------- Cartesian Forces: Max 0.013450255 RMS 0.004098911 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 = 0.26435 NET REACTION COORDINATE UP TO THIS POINT = 4.24364 # 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 2.389710 0.671731 -0.669775 2 6 0 2.389625 -0.671994 -0.669735 3 6 0 1.177916 -1.284067 -0.025909 4 6 0 1.028083 -0.761377 1.411423 5 6 0 1.028136 0.761472 1.411363 6 6 0 1.178062 1.284004 -0.026014 7 8 0 -2.009801 0.000062 0.231529 8 6 0 -0.019000 0.775587 -0.866862 9 6 0 -0.019066 -0.775615 -0.866824 10 6 0 -1.323673 1.141377 -0.197562 11 8 0 -1.833322 2.210984 0.093111 12 6 0 -1.323757 -1.141311 -0.197520 13 8 0 -1.833459 -2.210886 0.093183 14 1 0 0.027450 1.199859 -1.900191 15 1 0 0.027382 -1.199944 -1.900130 16 1 0 0.066805 -1.148763 1.841890 17 1 0 1.860092 -1.157289 2.045826 18 1 0 0.066860 1.148960 1.841746 19 1 0 1.860131 1.157385 2.045782 20 1 0 1.208625 -2.401744 -0.030025 21 1 0 3.149392 -1.316475 -1.120858 22 1 0 3.149568 1.316084 -1.120929 23 1 0 1.208900 2.401675 -0.030251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343725 0.000000 3 C 2.389175 1.502460 0.000000 4 C 2.870403 2.488575 1.536743 0.000000 5 C 2.488588 2.870443 2.504479 1.522849 0.000000 6 C 1.502463 2.389181 2.568071 2.504457 1.536740 7 O 4.540835 4.540802 3.446274 3.346741 3.346761 8 C 2.418990 2.817060 2.526260 2.940957 2.507389 9 C 2.817062 2.418961 1.548686 2.507416 2.940987 10 C 3.772633 4.159307 3.488580 3.426377 2.874713 11 O 4.559089 5.169795 4.614879 4.331341 3.467970 12 C 4.159325 3.772592 2.511613 2.874753 3.426440 13 O 5.169791 4.559021 3.153023 3.468034 4.331424 14 H 2.715347 3.255414 3.317589 3.976745 3.487111 15 H 3.255386 2.715290 2.200798 3.487138 3.976763 16 H 3.875378 3.454138 2.177510 1.122241 2.181401 17 H 3.316670 2.808948 2.184839 1.118683 2.185484 18 H 3.454145 3.875390 3.262239 2.181402 1.122243 19 H 2.809015 3.316780 3.273838 2.185489 1.118683 20 H 3.354175 2.189983 1.118106 2.191158 3.480820 21 H 2.175674 1.093670 2.255367 3.349706 3.902529 22 H 1.093670 2.175670 3.441986 3.902480 3.349712 23 H 2.189980 3.354176 3.685875 3.480807 2.191162 6 7 8 9 10 6 C 0.000000 7 O 3.446346 0.000000 8 C 1.548700 2.402330 0.000000 9 C 2.526283 2.402307 1.551203 0.000000 10 C 2.511662 1.399103 1.511269 2.413456 0.000000 11 O 3.153081 2.222268 2.504730 3.623917 1.219956 12 C 3.488648 1.399097 2.413484 1.511264 2.282687 13 O 4.614945 2.222280 3.623944 2.504723 3.403245 14 H 2.200802 3.183416 1.118004 2.229913 2.174373 15 H 3.317585 3.183410 2.229914 1.118004 3.194662 16 H 3.262256 2.867988 3.323827 2.735644 3.367126 17 H 3.273774 4.428003 3.968722 3.487182 4.522501 18 H 2.177506 2.867975 2.735568 3.323812 2.468282 19 H 2.184855 4.428011 3.487177 3.968772 3.894799 20 H 3.685876 4.024345 3.507534 2.202669 4.358246 21 H 3.441993 5.493586 3.805253 3.224312 5.186696 22 H 2.255372 5.493645 3.224362 3.805261 4.570887 23 H 1.118105 4.024463 2.202684 3.507553 2.833773 11 12 13 14 15 11 O 0.000000 12 C 3.403234 0.000000 13 O 4.421869 1.219957 0.000000 14 H 2.908282 3.194671 4.366887 0.000000 15 H 4.366881 2.174372 2.908269 2.399802 0.000000 16 H 4.237524 2.468383 2.792326 4.418229 3.742578 17 H 5.366532 3.894837 4.308736 4.948310 4.351002 18 H 2.792187 3.367159 4.237599 3.742491 4.418206 19 H 4.308665 4.522561 5.366610 4.351004 4.948353 20 H 5.526831 2.833674 3.050555 4.226611 2.517331 21 H 6.224478 4.570809 5.206022 4.084827 3.219906 22 H 5.206144 5.186724 6.224479 3.219996 4.084800 23 H 3.050688 4.358334 5.526925 2.517313 4.226594 16 17 18 19 20 16 H 0.000000 17 H 1.804866 0.000000 18 H 2.297723 2.928501 0.000000 19 H 2.928466 2.314674 1.804861 0.000000 20 H 2.525427 2.506438 4.173087 4.171431 0.000000 21 H 4.278825 3.422794 4.935321 4.220164 2.476751 22 H 4.935301 4.220031 4.278839 3.422849 4.333540 23 H 4.173117 4.171376 2.525454 2.506446 4.803419 21 22 23 21 H 0.000000 22 H 2.632559 0.000000 23 H 4.333541 2.476748 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2850913 0.9296412 0.6923821 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 477.0470999835 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.157416550749 A.U. after 12 cycles Convg = 0.4558D-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=2.51D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.77D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.94D-03 Max=2.77D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.45D-04 Max=4.23D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.15D-04 Max=1.18D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.44D-05 Max=2.09D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.99D-06 Max=2.65D-05 LinEq1: Iter= 7 NonCon= 46 RMS=5.47D-07 Max=6.88D-06 LinEq1: Iter= 8 NonCon= 5 RMS=9.24D-08 Max=6.70D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.14D-08 Max=8.63D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=6.24D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000963273 0.000206647 0.001986041 2 6 0.000968556 -0.000205346 0.001987790 3 6 -0.002218815 -0.001007381 -0.003926133 4 6 0.001513505 -0.000248207 -0.004001874 5 6 0.001514691 0.000245187 -0.004002751 6 6 -0.002226498 0.001003876 -0.003928531 7 8 -0.002876105 0.000001478 -0.006495842 8 6 0.000436200 -0.000514551 0.005563779 9 6 0.000438045 0.000513939 0.005563697 10 6 0.002005399 0.000386754 0.004905972 11 8 -0.002394093 -0.000156556 -0.002067102 12 6 0.002004485 -0.000385014 0.004903975 13 8 -0.002394828 0.000159254 -0.002066586 14 1 -0.000363630 -0.000478176 0.000300091 15 1 -0.000363357 0.000478304 0.000300018 16 1 0.000585748 -0.000136451 0.000298205 17 1 0.000627462 0.000152374 -0.001060919 18 1 0.000586491 0.000136366 0.000298943 19 1 0.000628175 -0.000152858 -0.001062095 20 1 -0.000282590 -0.000084898 -0.000476522 21 1 0.000566115 0.000078578 0.001728327 22 1 0.000565248 -0.000077952 0.001728165 23 1 -0.000283477 0.000084634 -0.000476649 ------------------------------------------------------------------- Cartesian Forces: Max 0.006495842 RMS 0.002054664 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 = 0.26175 NET REACTION COORDINATE UP TO THIS POINT = 4.50539 # 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 2.393181 0.671809 -0.664004 2 6 0 2.393108 -0.672066 -0.663959 3 6 0 1.175997 -1.286965 -0.033301 4 6 0 1.033891 -0.761915 1.403430 5 6 0 1.033947 0.762002 1.403367 6 6 0 1.176127 1.286896 -0.033410 7 8 0 -2.017203 0.000065 0.221580 8 6 0 -0.019867 0.774823 -0.857716 9 6 0 -0.019927 -0.774854 -0.857676 10 6 0 -1.321725 1.142056 -0.187814 11 8 0 -1.838267 2.211437 0.090142 12 6 0 -1.321810 -1.141987 -0.187775 13 8 0 -1.838406 -2.211334 0.090214 14 1 0 0.016019 1.192122 -1.895059 15 1 0 0.015960 -1.192209 -1.894997 16 1 0 0.080832 -1.152106 1.847854 17 1 0 1.877664 -1.153702 2.025233 18 1 0 0.080903 1.152303 1.847729 19 1 0 1.877726 1.153784 2.025166 20 1 0 1.204861 -2.404762 -0.041163 21 1 0 3.169713 -1.316994 -1.084637 22 1 0 3.169866 1.316618 -1.084718 23 1 0 1.205113 2.404688 -0.041390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343875 0.000000 3 C 2.390841 1.502395 0.000000 4 C 2.859636 2.475811 1.536251 0.000000 5 C 2.475818 2.859669 2.506484 1.523918 0.000000 6 C 1.502398 2.390850 2.573861 2.506465 1.536248 7 O 4.548295 4.548273 3.452236 3.359547 3.359567 8 C 2.423002 2.820191 2.522047 2.929974 2.494631 9 C 2.820183 2.422980 1.540158 2.494654 2.930000 10 C 3.774707 4.161458 3.487497 3.421416 2.868012 11 O 4.565561 5.175693 4.619507 4.337608 3.474916 12 C 4.161466 3.774677 2.506774 2.868050 3.421476 13 O 5.175682 4.565504 3.155366 3.474973 4.337685 14 H 2.727108 3.262109 3.310221 3.966655 3.478620 15 H 3.262067 2.727056 2.195581 3.478642 3.966667 16 H 3.870795 3.447646 2.180898 1.121643 2.183990 17 H 3.290934 2.780182 2.178912 1.118968 2.183689 18 H 3.447652 3.870813 3.269179 2.183991 1.121644 19 H 2.780221 3.291009 3.269092 2.183693 1.118968 20 H 3.356386 2.191356 1.118197 2.194317 3.484864 21 H 2.176068 1.093626 2.254133 3.325707 3.882510 22 H 1.093626 2.176064 3.443782 3.882469 3.325705 23 H 2.191353 3.356388 3.691777 3.484853 2.194319 6 7 8 9 10 6 C 0.000000 7 O 3.452291 0.000000 8 C 1.540163 2.398850 0.000000 9 C 2.522058 2.398834 1.549678 0.000000 10 C 2.506808 1.398370 1.509457 2.412040 0.000000 11 O 3.155411 2.222490 2.503772 3.622521 1.219693 12 C 3.487548 1.398365 2.412060 1.509454 2.284043 13 O 4.619557 2.222500 3.622539 2.503764 3.404333 14 H 2.195580 3.167831 1.118708 2.224062 2.169505 15 H 3.310204 3.167833 2.224061 1.118707 3.186325 16 H 3.269183 2.893789 3.323147 2.733563 3.372579 17 H 3.269049 4.444584 3.953635 3.472109 4.517097 18 H 2.180898 2.893797 2.733510 3.323149 2.472024 19 H 2.178920 4.444599 3.472100 3.953671 3.890232 20 H 3.691778 4.029134 3.503781 2.196224 4.357185 21 H 3.443792 5.508625 3.821075 3.243337 5.198484 22 H 2.254135 5.508667 3.243373 3.821071 4.583590 23 H 1.118197 4.029229 2.196230 3.503789 2.828531 11 12 13 14 15 11 O 0.000000 12 C 3.404323 0.000000 13 O 4.422771 1.219693 0.000000 14 H 2.901448 3.186325 4.354734 0.000000 15 H 4.354737 2.169506 2.901439 2.384330 0.000000 16 H 4.252754 2.472102 2.809757 4.416900 3.743628 17 H 5.373721 3.890266 4.321118 4.933285 4.340003 18 H 2.809643 3.372631 4.252841 3.743562 4.416893 19 H 4.321060 4.517156 5.373797 4.339998 4.933308 20 H 5.530567 2.828455 3.052236 4.217564 2.514055 21 H 6.237772 4.583532 5.221243 4.110746 3.258591 22 H 5.221340 5.198499 6.237763 3.258665 4.110704 23 H 3.052345 4.357255 5.530640 2.514031 4.217536 16 17 18 19 20 16 H 0.000000 17 H 1.805567 0.000000 18 H 2.304409 2.928739 0.000000 19 H 2.928719 2.307485 1.805563 0.000000 20 H 2.530015 2.507551 4.181376 4.169618 0.000000 21 H 4.262380 3.371550 4.923103 4.176703 2.476434 22 H 4.923079 4.176609 4.262386 3.371575 4.335772 23 H 4.181392 4.169579 2.530037 2.507553 4.809450 21 22 23 21 H 0.000000 22 H 2.633612 0.000000 23 H 4.335774 2.476426 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2893528 0.9291409 0.6903715 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 477.1337352767 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.158546612826 A.U. after 12 cycles Convg = 0.3696D-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=2.55D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.76D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.84D-03 Max=2.53D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.21D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.15D-04 Max=1.15D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.46D-05 Max=2.18D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.99D-06 Max=3.44D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.02D-07 Max=8.64D-06 LinEq1: Iter= 8 NonCon= 5 RMS=9.91D-08 Max=6.19D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.15D-08 Max=7.34D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=6.62D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.58 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 0.001670469 0.000196577 0.001681431 2 6 0.001673651 -0.000195024 0.001683187 3 6 0.000219539 -0.000852805 -0.001789543 4 6 0.002294300 -0.000190465 -0.001828424 5 6 0.002295697 0.000187985 -0.001828680 6 6 0.000215962 0.000851424 -0.001790220 7 8 -0.003500234 0.000000781 -0.003565604 8 6 -0.000646002 -0.000140558 0.001862038 9 6 -0.000644101 0.000139150 0.001862876 10 6 -0.000302260 0.000214397 0.002401606 11 8 -0.002130315 0.000170180 -0.000967165 12 6 -0.000301869 -0.000213421 0.002401143 13 8 -0.002131463 -0.000167898 -0.000966968 14 1 -0.000292094 -0.000117520 0.000140175 15 1 -0.000291848 0.000117361 0.000140237 16 1 0.000401243 -0.000032315 0.000069394 17 1 0.000337663 0.000094680 -0.000416869 18 1 0.000401853 0.000032206 0.000069746 19 1 0.000338000 -0.000095168 -0.000417508 20 1 -0.000019111 -0.000059441 -0.000237497 21 1 0.000215493 0.000207298 0.000867245 22 1 0.000215039 -0.000206755 0.000866858 23 1 -0.000019611 0.000059331 -0.000237456 ------------------------------------------------------------------- Cartesian Forces: Max 0.003565604 RMS 0.001174207 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 = 0.25992 NET REACTION COORDINATE UP TO THIS POINT = 4.76531 # 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 2.400020 0.671859 -0.657661 2 6 0 2.399958 -0.672109 -0.657608 3 6 0 1.177858 -1.289056 -0.038986 4 6 0 1.044828 -0.762408 1.397897 5 6 0 1.044891 0.762484 1.397833 6 6 0 1.177976 1.288982 -0.039097 7 8 0 -2.029121 0.000067 0.211725 8 6 0 -0.022408 0.774513 -0.851170 9 6 0 -0.022462 -0.774550 -0.851127 10 6 0 -1.324722 1.142385 -0.181221 11 8 0 -1.845538 2.211930 0.088052 12 6 0 -1.324805 -1.142313 -0.181181 13 8 0 -1.845681 -2.211821 0.088125 14 1 0 0.004590 1.189077 -1.890336 15 1 0 0.004539 -1.189173 -1.890269 16 1 0 0.096870 -1.153365 1.851450 17 1 0 1.895696 -1.151823 2.011601 18 1 0 0.096960 1.153559 1.851343 19 1 0 1.895782 1.151885 2.011514 20 1 0 1.205809 -2.406801 -0.050292 21 1 0 3.188169 -1.315991 -1.057260 22 1 0 3.188297 1.315633 -1.057358 23 1 0 1.206039 2.406723 -0.050514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343968 0.000000 3 C 2.391993 1.502280 0.000000 4 C 2.849384 2.463662 1.536127 0.000000 5 C 2.463665 2.849404 2.508176 1.524893 0.000000 6 C 1.502283 2.392002 2.578038 2.508163 1.536125 7 O 4.563379 4.563365 3.465459 3.381943 3.381965 8 C 2.432312 2.828080 2.521626 2.925649 2.489435 9 C 2.828065 2.432296 1.537875 2.489451 2.925669 10 C 3.784454 4.170440 3.492140 3.425875 2.872769 11 O 4.577409 5.186321 4.627523 4.349322 3.488696 12 C 4.170441 3.784433 2.510991 2.872799 3.425930 13 O 5.186308 4.577366 3.163770 3.488745 4.349394 14 H 2.743189 3.274357 3.308352 3.962683 3.475091 15 H 3.274308 2.743143 2.194061 3.475106 3.962690 16 H 3.864141 3.439650 2.181901 1.121241 2.185175 17 H 3.271868 2.758457 2.176931 1.119041 2.182923 18 H 3.439654 3.864155 3.272316 2.185177 1.121241 19 H 2.758474 3.271905 3.267745 2.182927 1.119041 20 H 3.357556 2.191799 1.118151 2.197087 3.488170 21 H 2.175410 1.093427 2.253654 3.305777 3.865383 22 H 1.093427 2.175407 3.444322 3.865358 3.305772 23 H 2.191796 3.357560 3.695904 3.488162 2.197088 6 7 8 9 10 6 C 0.000000 7 O 3.465500 0.000000 8 C 1.537877 2.399252 0.000000 9 C 2.521629 2.399243 1.549063 0.000000 10 C 2.511013 1.398383 1.510027 2.412321 0.000000 11 O 3.163801 2.222912 2.504418 3.622806 1.219707 12 C 3.492177 1.398380 2.412331 1.510024 2.284698 13 O 4.627560 2.222920 3.622815 2.504410 3.405090 14 H 2.194060 3.157275 1.119132 2.221827 2.165716 15 H 3.308329 3.157284 2.221827 1.119132 3.181814 16 H 3.272311 2.922148 3.321912 2.731605 3.379815 17 H 3.267723 4.468847 3.947829 3.466537 4.521388 18 H 2.181902 2.922177 2.731575 3.321929 2.480448 19 H 2.176935 4.468869 3.466529 3.947851 3.896129 20 H 3.695905 4.040599 3.502953 2.194136 4.360900 21 H 3.444331 5.528331 3.836729 3.262484 5.213180 22 H 2.253654 5.528358 3.262508 3.836714 4.600541 23 H 1.118151 4.040671 2.194138 3.502955 2.832028 11 12 13 14 15 11 O 0.000000 12 C 3.405084 0.000000 13 O 4.423751 1.219707 0.000000 14 H 2.895379 3.181804 4.347863 0.000000 15 H 4.347878 2.165718 2.895370 2.378249 0.000000 16 H 4.267053 2.480499 2.828984 4.415485 3.743030 17 H 5.386252 3.896153 4.338347 4.927596 4.336180 18 H 2.828894 3.379882 4.267151 3.742987 4.415495 19 H 4.338304 4.521442 5.386324 4.336176 4.927602 20 H 5.537376 2.831973 3.060845 4.214145 2.512207 21 H 6.252693 4.600501 5.239663 4.135765 3.293248 22 H 5.239734 5.213183 6.252679 3.293305 4.135711 23 H 3.060926 4.360951 5.537432 2.512187 4.214115 16 17 18 19 20 16 H 0.000000 17 H 1.805941 0.000000 18 H 2.306925 2.928467 0.000000 19 H 2.928461 2.303708 1.805939 0.000000 20 H 2.533272 2.510441 4.185919 4.170294 0.000000 21 H 4.247725 3.333968 4.910623 4.144642 2.476611 22 H 4.910605 4.144595 4.247726 3.333975 4.336007 23 H 4.185923 4.170275 2.533285 2.510443 4.813523 21 22 23 21 H 0.000000 22 H 2.631624 0.000000 23 H 4.336009 2.476602 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2924537 0.9249990 0.6867891 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 476.8745541389 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.159171436002 A.U. after 11 cycles Convg = 0.9921D-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=2.57D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.75D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.83D-03 Max=2.39D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.07D-04 Max=4.27D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.15D-04 Max=1.13D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.48D-05 Max=2.25D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.20D-06 Max=3.55D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.09D-07 Max=8.09D-06 LinEq1: Iter= 8 NonCon= 5 RMS=9.94D-08 Max=6.25D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.15D-08 Max=7.21D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=6.74D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001254635 0.000089063 0.000740325 2 6 0.001256177 -0.000087649 0.000741492 3 6 0.000462722 -0.000158639 -0.000678647 4 6 0.001976595 -0.000076787 -0.000542443 5 6 0.001977579 0.000075163 -0.000542503 6 6 0.000460931 0.000158159 -0.000678768 7 8 -0.002564739 0.000000322 -0.002185698 8 6 -0.000390809 -0.000032535 0.000988789 9 6 -0.000390069 0.000031610 0.000989313 10 6 -0.000799364 0.000028592 0.000715347 11 8 -0.001681483 -0.000062856 -0.000352510 12 6 -0.000799124 -0.000028336 0.000715736 13 8 -0.001682776 0.000064070 -0.000352301 14 1 -0.000120518 -0.000034661 0.000086032 15 1 -0.000120449 0.000034517 0.000086080 16 1 0.000247791 0.000002205 0.000042214 17 1 0.000217236 0.000018207 -0.000160071 18 1 0.000248157 -0.000002287 0.000042385 19 1 0.000217405 -0.000018532 -0.000160385 20 1 0.000029940 -0.000004845 -0.000097618 21 1 0.000085320 0.000097105 0.000350546 22 1 0.000085185 -0.000096701 0.000350221 23 1 0.000029657 0.000004814 -0.000097536 ------------------------------------------------------------------- Cartesian Forces: Max 0.002564739 RMS 0.000727690 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 = 0.26189 NET REACTION COORDINATE UP TO THIS POINT = 5.02720 # 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 2.406513 0.671875 -0.654585 2 6 0 2.406458 -0.672113 -0.654525 3 6 0 1.181248 -1.289437 -0.041415 4 6 0 1.059066 -0.762668 1.396309 5 6 0 1.059135 0.762734 1.396245 6 6 0 1.181356 1.289361 -0.041526 7 8 0 -2.042283 0.000068 0.199851 8 6 0 -0.024245 0.774375 -0.844047 9 6 0 -0.024296 -0.774419 -0.844001 10 6 0 -1.329890 1.142477 -0.178486 11 8 0 -1.854746 2.211212 0.086495 12 6 0 -1.329972 -1.142404 -0.178443 13 8 0 -1.854897 -2.211097 0.086570 14 1 0 -0.001679 1.187058 -1.884515 15 1 0 -0.001728 -1.187164 -1.884444 16 1 0 0.114897 -1.153616 1.857157 17 1 0 1.915467 -1.151558 2.002662 18 1 0 0.115004 1.153806 1.857065 19 1 0 1.915573 1.151599 2.002561 20 1 0 1.208777 -2.407147 -0.055141 21 1 0 3.200452 -1.315861 -1.042339 22 1 0 3.200562 1.315522 -1.042453 23 1 0 1.208986 2.407068 -0.055357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343989 0.000000 3 C 2.392488 1.502709 0.000000 4 C 2.842480 2.455522 1.536055 0.000000 5 C 2.455521 2.842486 2.508622 1.525402 0.000000 6 C 1.502710 2.392494 2.578799 2.508615 1.536054 7 O 4.579647 4.579638 3.480256 3.410520 3.410544 8 C 2.440284 2.834884 2.521260 2.924938 2.488525 9 C 2.834868 2.440273 1.537115 2.488534 2.924955 10 C 3.795898 4.180867 3.498401 3.437539 2.886421 11 O 4.590978 5.198128 4.635533 4.364617 3.507740 12 C 4.180866 3.795884 2.519250 2.886442 3.437590 13 O 5.198120 4.590952 3.175533 3.507783 4.364688 14 H 2.752731 3.281541 3.305958 3.961113 3.474013 15 H 3.281494 2.752696 2.192407 3.474021 3.961118 16 H 3.859115 3.433897 2.181772 1.121016 2.185502 17 H 3.259907 2.744373 2.176313 1.119071 2.183016 18 H 3.433898 3.859123 3.272696 2.185503 1.121016 19 H 2.744372 3.259909 3.267373 2.183017 1.119071 20 H 3.357720 2.191813 1.118133 2.198507 3.489565 21 H 2.175268 1.093269 2.253827 3.292197 3.853893 22 H 1.093269 2.175266 3.444637 3.853887 3.292193 23 H 2.191811 3.357722 3.696635 3.489561 2.198508 6 7 8 9 10 6 C 0.000000 7 O 3.480286 0.000000 8 C 1.537116 2.400365 0.000000 9 C 2.521259 2.400360 1.548794 0.000000 10 C 2.519264 1.398478 1.511019 2.412877 0.000000 11 O 3.175549 2.221976 2.506220 3.623584 1.219788 12 C 3.498428 1.398476 2.412881 1.511017 2.284881 13 O 4.635564 2.221981 3.623587 2.506214 3.404754 14 H 2.192406 3.149221 1.119549 2.220489 2.162560 15 H 3.305936 3.149233 2.220489 1.119549 3.178291 16 H 3.272686 2.954840 3.321598 2.731194 3.391651 17 H 3.267371 4.498906 3.946575 3.465314 4.533469 18 H 2.181772 2.954886 2.731183 3.321628 2.496260 19 H 2.176314 4.498934 3.465309 3.946587 3.910253 20 H 3.696636 4.053282 3.502114 2.192845 4.365762 21 H 3.444642 5.546258 3.847997 3.275896 5.226248 22 H 2.253826 5.546275 3.275910 3.847979 4.615342 23 H 1.118133 4.053335 2.192846 3.502113 2.839056 11 12 13 14 15 11 O 0.000000 12 C 3.404750 0.000000 13 O 4.422310 1.219788 0.000000 14 H 2.892686 3.178276 4.343622 0.000000 15 H 4.343643 2.162562 2.892676 2.374222 0.000000 16 H 4.282149 2.496286 2.851900 4.415026 3.743569 17 H 5.403186 3.910265 4.360008 4.924907 4.334339 18 H 2.851830 3.391730 4.282258 3.743546 4.415048 19 H 4.359976 4.533519 5.403257 4.334336 4.924902 20 H 5.543869 2.839018 3.073210 4.210715 2.509986 21 H 6.266541 4.615317 5.256657 4.150603 3.313557 22 H 5.256703 5.226247 6.266530 3.313596 4.150548 23 H 3.073261 4.365800 5.543913 2.509971 4.210687 16 17 18 19 20 16 H 0.000000 17 H 1.806440 0.000000 18 H 2.307422 2.928749 0.000000 19 H 2.928752 2.303158 1.806439 0.000000 20 H 2.534719 2.512064 4.187274 4.171136 0.000000 21 H 4.237222 3.309111 4.901611 4.124402 2.476335 22 H 4.901603 4.124400 4.237219 3.309106 4.335926 23 H 4.187267 4.171136 2.534722 2.512069 4.814215 21 22 23 21 H 0.000000 22 H 2.631383 0.000000 23 H 4.335928 2.476330 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2949723 0.9190510 0.6829423 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 476.4863584300 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.159531719666 A.U. after 11 cycles Convg = 0.8249D-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=2.59D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.74D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.82D-03 Max=2.37D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.03D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.15D-04 Max=1.12D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.49D-05 Max=2.30D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.37D-06 Max=3.56D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.13D-07 Max=7.62D-06 LinEq1: Iter= 8 NonCon= 5 RMS=9.96D-08 Max=6.29D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.15D-08 Max=7.14D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=6.71D-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 0.000467116 0.000025503 0.000033186 2 6 0.000467710 -0.000024566 0.000033551 3 6 0.000336803 -0.000001011 -0.000010221 4 6 0.001334778 -0.000026562 0.000060033 5 6 0.001335172 0.000025807 0.000060097 6 6 0.000336018 0.000000904 -0.000010074 7 8 -0.001407864 0.000000099 -0.001633885 8 6 -0.000106306 -0.000005780 0.000697925 9 6 -0.000106141 0.000005259 0.000698165 10 6 -0.000520664 -0.000009328 0.000140928 11 8 -0.001119841 -0.000167335 -0.000208109 12 6 -0.000520704 0.000009247 0.000141311 13 8 -0.001120826 0.000167859 -0.000207805 14 1 -0.000024960 -0.000015335 0.000054923 15 1 -0.000024965 0.000015255 0.000054955 16 1 0.000161007 0.000004560 0.000053611 17 1 0.000131601 0.000005995 -0.000063346 18 1 0.000161190 -0.000004621 0.000053683 19 1 0.000131629 -0.000006156 -0.000063484 20 1 0.000026158 0.000004108 -0.000014440 21 1 0.000018553 0.000026228 0.000071746 22 1 0.000018519 -0.000026022 0.000071625 23 1 0.000026016 -0.000004110 -0.000014375 ------------------------------------------------------------------- Cartesian Forces: Max 0.001633885 RMS 0.000438149 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 = 0.26172 NET REACTION COORDINATE UP TO THIS POINT = 5.28892 # 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 2.409289 0.671889 -0.656231 2 6 0 2.409239 -0.672117 -0.656170 3 6 0 1.184986 -1.289427 -0.039734 4 6 0 1.074327 -0.762740 1.398710 5 6 0 1.074398 0.762798 1.398647 6 6 0 1.185087 1.289351 -0.039844 7 8 0 -2.054491 0.000069 0.185430 8 6 0 -0.024585 0.774443 -0.835512 9 6 0 -0.024635 -0.774492 -0.835463 10 6 0 -1.334650 1.142656 -0.177902 11 8 0 -1.863976 2.209954 0.084267 12 6 0 -1.334732 -1.142584 -0.177855 13 8 0 -1.864135 -2.209836 0.084346 14 1 0 -0.002674 1.185177 -1.877247 15 1 0 -0.002725 -1.185293 -1.877172 16 1 0 0.133681 -1.153626 1.866448 17 1 0 1.935802 -1.151597 1.997911 18 1 0 0.133796 1.153811 1.866365 19 1 0 1.935918 1.151625 1.997803 20 1 0 1.212425 -2.407127 -0.054371 21 1 0 3.203567 -1.316018 -1.042796 22 1 0 3.203666 1.315695 -1.042916 23 1 0 1.212616 2.407047 -0.054579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344006 0.000000 3 C 2.392853 1.503283 0.000000 4 C 2.839554 2.452088 1.535828 0.000000 5 C 2.452085 2.839552 2.508545 1.525538 0.000000 6 C 1.503284 2.392856 2.578778 2.508542 1.535827 7 O 4.591848 4.591842 3.493954 3.441428 3.441453 8 C 2.442622 2.836935 2.521088 2.926138 2.489852 9 C 2.836922 2.442615 1.536726 2.489856 2.926155 10 C 3.803617 4.187940 3.504666 3.452450 2.904016 11 O 4.601605 5.207201 4.642974 4.381586 3.529291 12 C 4.187941 3.803610 2.527770 2.904033 3.452499 13 O 5.207201 4.601594 3.187427 3.529334 4.381657 14 H 2.751711 3.279923 3.303128 3.960582 3.474186 15 H 3.279883 2.751685 2.190361 3.474190 3.960586 16 H 3.856786 3.431270 2.181104 1.120885 2.185512 17 H 3.254805 2.738282 2.175941 1.119103 2.183127 18 H 3.431269 3.856791 3.272251 2.185513 1.120885 19 H 2.738270 3.254787 3.267138 2.183128 1.119103 20 H 3.357836 2.191983 1.118133 2.198755 3.489805 21 H 2.175336 1.093182 2.254220 3.286447 3.849089 22 H 1.093182 2.175335 3.445011 3.849093 3.286443 23 H 2.191982 3.357837 3.696607 3.489803 2.198755 6 7 8 9 10 6 C 0.000000 7 O 3.493976 0.000000 8 C 1.536725 2.400520 0.000000 9 C 2.521087 2.400518 1.548934 0.000000 10 C 2.527777 1.398459 1.511390 2.413293 0.000000 11 O 3.187428 2.220388 2.507995 3.624361 1.219853 12 C 3.504689 1.398458 2.413295 1.511389 2.285240 13 O 4.643004 2.220390 3.624362 2.507992 3.404164 14 H 2.190361 3.141509 1.119998 2.219481 2.159570 15 H 3.303110 3.141521 2.219482 1.119998 3.175042 16 H 3.272237 2.990808 3.323113 2.732971 3.407092 17 H 3.267146 4.531431 3.947282 3.466054 4.549024 18 H 2.181105 2.990863 2.732973 3.323150 2.517039 19 H 2.175941 4.531461 3.466051 3.947289 3.928153 20 H 3.696607 4.065075 3.501823 2.192241 4.370790 21 H 3.445014 5.557680 3.851488 3.279866 5.233406 22 H 2.254220 5.557691 3.279875 3.851473 4.623257 23 H 1.118133 4.065113 2.192241 3.501822 2.846482 11 12 13 14 15 11 O 0.000000 12 C 3.404162 0.000000 13 O 4.419789 1.219853 0.000000 14 H 2.891738 3.175025 4.340391 0.000000 15 H 4.340414 2.159571 2.891727 2.370470 0.000000 16 H 4.298892 2.517049 2.877975 4.416316 3.746238 17 H 5.422211 3.928159 4.384190 4.922911 4.333047 18 H 2.877916 3.407175 4.299004 3.746230 4.416346 19 H 4.384162 4.549070 5.422282 4.333045 4.922901 20 H 5.549855 2.846458 3.085998 4.207611 2.508401 21 H 6.275567 4.623242 5.267918 4.151177 3.315657 22 H 5.267944 5.233405 6.275563 3.315684 4.151129 23 H 3.086024 4.370820 5.549892 2.508389 4.207589 16 17 18 19 20 16 H 0.000000 17 H 1.806911 0.000000 18 H 2.307436 2.929068 0.000000 19 H 2.929077 2.303222 1.806911 0.000000 20 H 2.534659 2.512268 4.187236 4.171280 0.000000 21 H 4.232525 3.298509 4.897629 4.115998 2.476318 22 H 4.897627 4.116022 4.232520 3.298496 4.336089 23 H 4.187223 4.171290 2.534656 2.512275 4.814174 21 22 23 21 H 0.000000 22 H 2.631714 0.000000 23 H 4.336090 2.476315 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962547 0.9132701 0.6797060 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 476.0983602896 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.159743630110 A.U. after 11 cycles Convg = 0.9223D-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=2.60D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.85D-02 Max=1.76D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.83D-03 Max=2.39D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.05D-04 Max=4.25D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.14D-04 Max=1.10D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.49D-05 Max=2.32D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.51D-06 Max=3.50D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.15D-07 Max=7.11D-06 LinEq1: Iter= 8 NonCon= 3 RMS=9.98D-08 Max=6.29D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.16D-08 Max=7.10D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=6.60D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045174 0.000000904 -0.000178991 2 6 0.000045336 -0.000000445 -0.000179025 3 6 0.000195793 0.000006165 0.000188675 4 6 0.000802252 -0.000011426 0.000196927 5 6 0.000802246 0.000011112 0.000197010 6 6 0.000195492 -0.000006184 0.000188860 7 8 -0.000692637 0.000000024 -0.001110572 8 6 -0.000011057 -0.000002588 0.000490906 9 6 -0.000011050 0.000002352 0.000490996 10 6 -0.000294055 -0.000018332 0.000021257 11 8 -0.000579947 -0.000095264 -0.000205373 12 6 -0.000294149 0.000018252 0.000021482 13 8 -0.000580408 0.000095510 -0.000205079 14 1 0.000002029 -0.000007768 0.000036500 15 1 0.000002017 0.000007734 0.000036509 16 1 0.000104433 0.000004786 0.000047182 17 1 0.000069461 0.000005230 -0.000027756 18 1 0.000104492 -0.000004838 0.000047201 19 1 0.000069428 -0.000005284 -0.000027793 20 1 0.000015925 0.000001802 0.000013752 21 1 -0.000003307 -0.000000755 -0.000028230 22 1 -0.000003336 0.000000815 -0.000028228 23 1 0.000015866 -0.000001803 0.000013791 ------------------------------------------------------------------- Cartesian Forces: Max 0.001110572 RMS 0.000262917 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 = 0.26275 NET REACTION COORDINATE UP TO THIS POINT = 5.55167 # 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 2.409139 0.671906 -0.660535 2 6 0 2.409091 -0.672127 -0.660476 3 6 0 1.188395 -1.289446 -0.035710 4 6 0 1.089361 -0.762722 1.403221 5 6 0 1.089429 0.762773 1.403160 6 6 0 1.188492 1.289369 -0.035816 7 8 0 -2.065624 0.000070 0.170641 8 6 0 -0.024273 0.774547 -0.826214 9 6 0 -0.024322 -0.774599 -0.826164 10 6 0 -1.338848 1.142856 -0.178018 11 8 0 -1.871767 2.209200 0.080862 12 6 0 -1.338931 -1.142785 -0.177967 13 8 0 -1.871932 -2.209079 0.080947 14 1 0 -0.001262 1.183361 -1.869180 15 1 0 -0.001317 -1.183482 -1.869104 16 1 0 0.152254 -1.153559 1.877842 17 1 0 1.955697 -1.151636 1.995408 18 1 0 0.152365 1.153733 1.877763 19 1 0 1.955809 1.151656 1.995303 20 1 0 1.215841 -2.407150 -0.050364 21 1 0 3.200810 -1.316162 -1.052176 22 1 0 3.200905 1.315850 -1.052291 23 1 0 1.216022 2.407070 -0.050564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344033 0.000000 3 C 2.393225 1.503833 0.000000 4 C 2.838849 2.451274 1.535503 0.000000 5 C 2.451271 2.838845 2.508335 1.525495 0.000000 6 C 1.503833 2.393226 2.578816 2.508333 1.535503 7 O 4.600622 4.600617 3.506290 3.472036 3.472057 8 C 2.441204 2.835770 2.521017 2.928098 2.492103 9 C 2.835762 2.441199 1.536414 2.492105 2.928112 10 C 3.808153 4.192133 3.510457 3.468104 2.922519 11 O 4.608590 5.213192 4.649592 4.398776 3.550958 12 C 4.192136 3.808150 2.535572 2.922534 3.468147 13 O 5.213199 4.608588 3.197645 3.551001 4.398842 14 H 2.744529 3.273164 3.300254 3.960468 3.474869 15 H 3.273134 2.744509 2.188144 3.474871 3.960473 16 H 3.856062 3.430474 2.180307 1.120798 2.185395 17 H 3.253452 2.736644 2.175589 1.119142 2.183149 18 H 3.430473 3.856065 3.271676 2.185395 1.120798 19 H 2.736630 3.253431 3.266944 2.183149 1.119142 20 H 3.358104 2.192348 1.118137 2.198420 3.489574 21 H 2.175441 1.093174 2.254713 3.285344 3.848191 22 H 1.093174 2.175441 3.445461 3.848197 3.285341 23 H 2.192347 3.358104 3.696650 3.489573 2.198420 6 7 8 9 10 6 C 0.000000 7 O 3.506306 0.000000 8 C 1.536414 2.400135 0.000000 9 C 2.521018 2.400134 1.549146 0.000000 10 C 2.535574 1.398473 1.511264 2.413443 0.000000 11 O 3.197638 2.219436 2.508835 3.624749 1.219881 12 C 3.510477 1.398473 2.413444 1.511263 2.285641 13 O 4.649620 2.219437 3.624749 2.508833 3.403926 14 H 2.188144 3.134109 1.120463 2.218563 2.156574 15 H 3.300240 3.134121 2.218564 1.120463 3.171847 16 H 3.271663 3.027273 3.325759 2.736136 3.423955 17 H 3.266953 4.563685 3.948672 3.467550 4.565359 18 H 2.180307 3.027322 2.736142 3.325794 2.539699 19 H 2.175589 4.563712 3.467549 3.948678 3.946919 20 H 3.696650 4.075729 3.501860 2.192053 4.375532 21 H 3.445462 5.564447 3.850102 3.278087 5.236356 22 H 2.254713 5.564456 3.278092 3.850091 4.626407 23 H 1.118137 4.075755 2.192053 3.501860 2.853391 11 12 13 14 15 11 O 0.000000 12 C 3.403925 0.000000 13 O 4.418278 1.219881 0.000000 14 H 2.890294 3.171832 4.337171 0.000000 15 H 4.337193 2.156574 2.890284 2.366844 0.000000 16 H 4.316706 2.539705 2.905217 4.418704 3.750211 17 H 5.441524 3.946924 4.408411 4.921072 4.331902 18 H 2.905163 3.424031 4.316808 3.750209 4.418734 19 H 4.408381 4.565400 5.441590 4.331901 4.921063 20 H 5.555289 2.853378 3.096904 4.204903 2.507320 21 H 6.280366 4.626397 5.273896 4.143475 3.307355 22 H 5.273909 5.236358 6.280368 3.307375 4.143437 23 H 3.096912 4.375555 5.555320 2.507311 4.204886 16 17 18 19 20 16 H 0.000000 17 H 1.807272 0.000000 18 H 2.307293 2.929261 0.000000 19 H 2.929271 2.303292 1.807272 0.000000 20 H 2.533908 2.511750 4.186711 4.171020 0.000000 21 H 4.231447 3.296232 4.896728 4.114278 2.476688 22 H 4.896727 4.114305 4.231441 3.296218 4.336481 23 H 4.186697 4.171032 2.533903 2.511757 4.814220 21 22 23 21 H 0.000000 22 H 2.632013 0.000000 23 H 4.336482 2.476687 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2964326 0.9082751 0.6770661 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 475.7436662352 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.159865233472 A.U. after 11 cycles Convg = 0.9502D-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=2.60D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.85D-02 Max=1.76D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.83D-03 Max=2.41D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.06D-04 Max=4.25D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.14D-04 Max=1.10D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.48D-05 Max=2.33D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.53D-06 Max=3.60D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.13D-07 Max=6.78D-06 LinEq1: Iter= 8 NonCon= 3 RMS=1.00D-07 Max=6.29D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.16D-08 Max=7.11D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=6.45D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034724 0.000007384 -0.000117065 2 6 -0.000034682 -0.000007229 -0.000117136 3 6 0.000101700 0.000011391 0.000130912 4 6 0.000399033 -0.000009250 0.000119865 5 6 0.000398914 0.000009047 0.000119926 6 6 0.000101595 -0.000011419 0.000131041 7 8 -0.000251289 0.000000015 -0.000566644 8 6 -0.000014424 -0.000006310 0.000267006 9 6 -0.000014431 0.000006268 0.000267031 10 6 -0.000164233 -0.000027063 0.000007332 11 8 -0.000241229 -0.000035658 -0.000145539 12 6 -0.000164269 0.000027081 0.000007450 13 8 -0.000241306 0.000035775 -0.000145282 14 1 0.000001860 -0.000003545 0.000020250 15 1 0.000001852 0.000003535 0.000020249 16 1 0.000063472 0.000004609 0.000027256 17 1 0.000025217 0.000005233 -0.000018479 18 1 0.000063464 -0.000004644 0.000027262 19 1 0.000025199 -0.000005242 -0.000018467 20 1 0.000007623 0.000001980 0.000010911 21 1 -0.000018469 0.000004311 -0.000019413 22 1 -0.000018477 -0.000004286 -0.000019401 23 1 0.000007607 -0.000001983 0.000010935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000566644 RMS 0.000131372 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 = 0.26492 NET REACTION COORDINATE UP TO THIS POINT = 5.81659 # 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 2.408002 0.671927 -0.665431 2 6 0 2.407956 -0.672140 -0.665380 3 6 0 1.191573 -1.289480 -0.031023 4 6 0 1.104570 -0.762689 1.408307 5 6 0 1.104630 0.762723 1.408251 6 6 0 1.191665 1.289401 -0.031118 7 8 0 -2.075731 0.000072 0.157333 8 6 0 -0.023946 0.774624 -0.816597 9 6 0 -0.023997 -0.774675 -0.816548 10 6 0 -1.342937 1.143035 -0.178131 11 8 0 -1.879332 2.208807 0.075955 12 6 0 -1.343018 -1.142960 -0.178072 13 8 0 -1.879493 -2.208682 0.076058 14 1 0 0.000545 1.181564 -1.860773 15 1 0 0.000479 -1.181684 -1.860697 16 1 0 0.171322 -1.153512 1.890284 17 1 0 1.975948 -1.151631 1.993135 18 1 0 0.171417 1.153656 1.890207 19 1 0 1.976045 1.151639 1.993044 20 1 0 1.218997 -2.407191 -0.045499 21 1 0 3.196265 -1.316298 -1.063655 22 1 0 3.196357 1.315999 -1.063756 23 1 0 1.219169 2.407109 -0.045678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344067 0.000000 3 C 2.393594 1.504362 0.000000 4 C 2.838565 2.450957 1.535171 0.000000 5 C 2.450955 2.838562 2.508108 1.525412 0.000000 6 C 1.504362 2.393594 2.578881 2.508107 1.535171 7 O 4.607840 4.607838 3.517627 3.501578 3.501590 8 C 2.438806 2.833750 2.520940 2.930371 2.494750 9 C 2.833746 2.438803 1.536127 2.494752 2.930380 10 C 3.811686 4.195410 3.516036 3.484086 2.941399 11 O 4.614422 5.218263 4.656170 4.416856 3.573542 12 C 4.195413 3.811685 2.543078 2.941410 3.484112 13 O 5.218269 4.614424 3.207467 3.573571 4.416897 14 H 2.735768 3.265090 3.297362 3.960540 3.475767 15 H 3.265073 2.735756 2.185871 3.475768 3.960542 16 H 3.855729 3.430112 2.179637 1.120712 2.185263 17 H 3.252693 2.735734 2.175192 1.119197 2.183125 18 H 3.430111 3.855730 3.271201 2.185264 1.120712 19 H 2.735727 3.252681 3.266696 2.183125 1.119197 20 H 3.358425 2.192778 1.118141 2.197961 3.489244 21 H 2.175541 1.093158 2.255181 3.285159 3.848063 22 H 1.093158 2.175541 3.445899 3.848066 3.285157 23 H 2.192778 3.358425 3.696721 3.489244 2.197962 6 7 8 9 10 6 C 0.000000 7 O 3.517635 0.000000 8 C 1.536127 2.399643 0.000000 9 C 2.520941 2.399643 1.549299 0.000000 10 C 2.543077 1.398530 1.510994 2.413460 0.000000 11 O 3.207460 2.218943 2.509181 3.624913 1.219898 12 C 3.516048 1.398530 2.413460 1.510993 2.285995 13 O 4.656187 2.218943 3.624914 2.509180 3.403896 14 H 2.185872 3.127234 1.120939 2.217629 2.153535 15 H 3.297355 3.127242 2.217630 1.120939 3.168614 16 H 3.271194 3.063188 3.329120 2.740183 3.441721 17 H 3.266701 4.594855 3.950270 3.469322 4.582018 18 H 2.179638 3.063214 2.740186 3.329139 2.563475 19 H 2.175192 4.594869 3.469321 3.950273 3.966070 20 H 3.696721 4.085497 3.501920 2.191954 4.380092 21 H 3.445900 5.569343 3.847435 3.274830 5.238018 22 H 2.255181 5.569347 3.274833 3.847429 4.628114 23 H 1.118141 4.085511 2.191953 3.501921 2.860037 11 12 13 14 15 11 O 0.000000 12 C 3.403896 0.000000 13 O 4.417489 1.219898 0.000000 14 H 2.887920 3.168605 4.333546 0.000000 15 H 4.333561 2.153534 2.887913 2.363249 0.000000 16 H 4.336146 2.563481 2.934389 4.421784 3.754975 17 H 5.461805 3.966076 4.433618 4.919210 4.330751 18 H 2.934353 3.441764 4.336206 3.754974 4.421800 19 H 4.433595 4.582042 5.461846 4.330751 4.919205 20 H 5.560741 2.860031 3.107222 4.202263 2.506312 21 H 6.283850 4.628109 5.278127 4.133684 3.296430 22 H 5.278131 5.238019 6.283853 3.296441 4.133664 23 H 3.107222 4.380105 5.560760 2.506307 4.202253 16 17 18 19 20 16 H 0.000000 17 H 1.807556 0.000000 18 H 2.307168 2.929381 0.000000 19 H 2.929386 2.303270 1.807556 0.000000 20 H 2.533099 2.511063 4.186169 4.170617 0.000000 21 H 4.231139 3.295490 4.896497 4.113765 2.477151 22 H 4.896496 4.113779 4.231136 3.295482 4.336928 23 H 4.186162 4.170624 2.533097 2.511066 4.814300 21 22 23 21 H 0.000000 22 H 2.632298 0.000000 23 H 4.336928 2.477151 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962188 0.9035651 0.6745932 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 475.4000644955 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.159909099364 A.U. after 11 cycles Convg = 0.8845D-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=2.60D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.85D-02 Max=1.75D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.83D-03 Max=2.39D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.03D-04 Max=4.24D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.14D-04 Max=1.10D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.48D-05 Max=2.33D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.50D-06 Max=3.70D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.09D-07 Max=6.49D-06 LinEq1: Iter= 8 NonCon= 3 RMS=1.00D-07 Max=6.28D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.17D-08 Max=7.13D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=6.29D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015901 0.000010980 0.000003179 2 6 -0.000015903 -0.000010940 0.000003125 3 6 0.000025216 0.000014795 0.000020619 4 6 0.000033098 -0.000011251 -0.000002817 5 6 0.000033044 0.000011117 -0.000002783 6 6 0.000025213 -0.000014818 0.000020678 7 8 0.000093359 -0.000000025 -0.000073525 8 6 -0.000023907 -0.000006464 0.000035490 9 6 -0.000023871 0.000006494 0.000035489 10 6 -0.000058939 -0.000016582 0.000008057 11 8 0.000000649 -0.000025907 -0.000025053 12 6 -0.000058927 0.000016687 0.000008107 13 8 0.000000661 0.000025886 -0.000024856 14 1 -0.000002026 0.000000102 0.000003359 15 1 -0.000002031 -0.000000102 0.000003352 16 1 0.000027693 0.000005053 0.000001487 17 1 -0.000017300 0.000005869 -0.000015658 18 1 0.000027659 -0.000005064 0.000001508 19 1 -0.000017260 -0.000005849 -0.000015615 20 1 0.000000979 0.000002443 0.000001345 21 1 -0.000016253 0.000008024 0.000006578 22 1 -0.000016235 -0.000008000 0.000006576 23 1 0.000000982 -0.000002446 0.000001360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093359 RMS 0.000023281 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 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 2.408577 0.671916 -0.662937 2 6 0 2.408529 -0.672134 -0.662880 3 6 0 1.189962 -1.289460 -0.033395 4 6 0 1.096921 -0.762704 1.405720 5 6 0 1.096987 0.762750 1.405660 6 6 0 1.190057 1.289382 -0.033498 7 8 0 -2.070799 0.000070 0.163551 8 6 0 -0.024125 0.774585 -0.821449 9 6 0 -0.024175 -0.774637 -0.821399 10 6 0 -1.340912 1.142941 -0.178132 11 8 0 -1.875414 2.208982 0.078727 12 6 0 -1.340994 -1.142869 -0.178079 13 8 0 -1.875578 -2.208860 0.078816 14 1 0 -0.000371 1.182464 -1.865018 15 1 0 -0.000429 -1.182586 -1.864941 16 1 0 0.161789 -1.153546 1.884062 17 1 0 1.965778 -1.151621 1.994209 18 1 0 0.161896 1.153712 1.883984 19 1 0 1.965885 1.151638 1.994107 20 1 0 1.217394 -2.407167 -0.047964 21 1 0 3.198571 -1.316233 -1.057789 22 1 0 3.198664 1.315925 -1.057901 23 1 0 1.217570 2.407086 -0.048159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344050 0.000000 3 C 2.393395 1.504077 0.000000 4 C 2.838647 2.451046 1.535311 0.000000 5 C 2.451043 2.838643 2.508204 1.525454 0.000000 6 C 1.504078 2.393396 2.578842 2.508203 1.535311 7 O 4.604266 4.604262 3.512013 3.487012 3.487030 8 C 2.440022 2.834775 2.520976 2.929212 2.493401 9 C 2.834768 2.440018 1.536269 2.493403 2.929225 10 C 3.809930 4.193779 3.513239 3.476075 2.931944 11 O 4.611422 5.215647 4.652762 4.407561 3.561952 12 C 4.193783 3.809928 2.539323 2.931958 3.476114 13 O 5.215654 4.611422 3.202409 3.561992 4.407621 14 H 2.740199 3.269170 3.298810 3.960487 3.475297 15 H 3.269144 2.740181 2.187011 3.475299 3.960491 16 H 3.855849 3.430235 2.179966 1.120732 2.185327 17 H 3.252965 2.736066 2.175331 1.119146 2.183118 18 H 3.430234 3.855851 3.271444 2.185328 1.120732 19 H 2.736054 3.252946 3.266769 2.183119 1.119146 20 H 3.358253 2.192548 1.118139 2.198174 3.489398 21 H 2.175485 1.093153 2.254908 3.285149 3.848040 22 H 1.093153 2.175485 3.445654 3.848045 3.285146 23 H 2.192547 3.358253 3.696679 3.489397 2.198174 6 7 8 9 10 6 C 0.000000 7 O 3.512027 0.000000 8 C 1.536269 2.399786 0.000000 9 C 2.520977 2.399785 1.549222 0.000000 10 C 2.539324 1.398441 1.511115 2.413440 0.000000 11 O 3.202400 2.219158 2.509000 3.624816 1.219882 12 C 3.513256 1.398441 2.413441 1.511115 2.285811 13 O 4.652787 2.219158 3.624817 2.508999 3.403889 14 H 2.187011 3.130467 1.120699 2.218097 2.155040 15 H 3.298799 3.130477 2.218097 1.120699 3.170220 16 H 3.271432 3.045561 3.327468 2.738189 3.432872 17 H 3.266777 4.579482 3.949419 3.468383 4.573651 18 H 2.179967 3.045603 2.738194 3.327499 2.551640 19 H 2.175331 4.579505 3.468381 3.949425 3.956464 20 H 3.696679 4.080654 3.501884 2.191996 4.377801 21 H 3.445654 5.566919 3.848785 3.276477 5.237197 22 H 2.254908 5.566925 3.276481 3.848776 4.627274 23 H 1.118139 4.080676 2.191996 3.501885 2.856709 11 12 13 14 15 11 O 0.000000 12 C 3.403889 0.000000 13 O 4.417842 1.219882 0.000000 14 H 2.889234 3.170207 4.335433 0.000000 15 H 4.335453 2.155040 2.889224 2.365051 0.000000 16 H 4.326202 2.551647 2.919498 4.420277 3.752624 17 H 5.451374 3.956470 4.420690 4.920095 4.331278 18 H 2.919448 3.432938 4.326293 3.752622 4.420303 19 H 4.420660 4.573687 5.451434 4.331277 4.920087 20 H 5.557908 2.856699 3.101915 4.203581 2.506810 21 H 6.282048 4.627267 5.275950 4.138639 3.301963 22 H 5.275958 5.237199 6.282052 3.301980 4.138608 23 H 3.101918 4.377821 5.557935 2.506802 4.203566 16 17 18 19 20 16 H 0.000000 17 H 1.807349 0.000000 18 H 2.307258 2.929283 0.000000 19 H 2.929291 2.303260 1.807349 0.000000 20 H 2.533494 2.511363 4.186449 4.170778 0.000000 21 H 4.231194 3.295689 4.896534 4.113876 2.476883 22 H 4.896534 4.113899 4.231189 3.295677 4.336683 23 H 4.186437 4.170789 2.533490 2.511369 4.814253 21 22 23 21 H 0.000000 22 H 2.632158 0.000000 23 H 4.336683 2.476882 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2963523 0.9059438 0.6758429 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 475.5750091692 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.159896647251 A.U. after 11 cycles Convg = 0.4203D-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 -0.000019827 0.000003005 -0.000066047 2 6 -0.000019816 -0.000002927 -0.000066126 3 6 0.000049385 0.000003265 0.000069034 4 6 0.000214520 -0.000002308 0.000068495 5 6 0.000214425 0.000002137 0.000068549 6 6 0.000049334 -0.000003287 0.000069135 7 8 -0.000164032 0.000000016 -0.000268444 8 6 -0.000001533 -0.000000590 0.000139415 9 6 -0.000001531 0.000000590 0.000139432 10 6 -0.000070566 -0.000001652 -0.000000278 11 8 -0.000133307 -0.000013507 -0.000089487 12 6 -0.000070536 0.000001701 -0.000000195 13 8 -0.000133318 0.000013573 -0.000089238 14 1 0.000001583 -0.000002032 0.000010423 15 1 0.000001573 0.000002030 0.000010422 16 1 0.000028599 0.000001319 0.000014476 17 1 0.000018716 0.000001474 -0.000006457 18 1 0.000028577 -0.000001344 0.000014481 19 1 0.000018712 -0.000001478 -0.000006436 20 1 0.000003841 0.000000566 0.000005916 21 1 -0.000009318 0.000001847 -0.000011508 22 1 -0.000009315 -0.000001831 -0.000011496 23 1 0.000003834 -0.000000568 0.000005934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268444 RMS 0.000069019 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000159 Magnitude of corrector gradient = 0.0005721020 Magnitude of analytic gradient = 0.0005733164 Magnitude of difference = 0.0000450333 Angle between gradients (degrees)= 4.5048 Pt 23 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: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13254 NET REACTION COORDINATE UP TO THIS POINT = 5.94912 # OF POINTS ALONG THE PATH = 23 # 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 2.407476 0.671936 -0.667786 2 6 0 2.407430 -0.672148 -0.667734 3 6 0 1.193132 -1.289494 -0.028743 4 6 0 1.112086 -0.762669 1.410773 5 6 0 1.112146 0.762703 1.410717 6 6 0 1.193222 1.289415 -0.028839 7 8 0 -2.081208 0.000072 0.149655 8 6 0 -0.023798 0.774665 -0.811882 9 6 0 -0.023849 -0.774718 -0.811831 10 6 0 -1.345020 1.143127 -0.178322 11 8 0 -1.882831 2.208566 0.074221 12 6 0 -1.345102 -1.143053 -0.178263 13 8 0 -1.882996 -2.208440 0.074323 14 1 0 0.001445 1.180661 -1.856665 15 1 0 0.001379 -1.180785 -1.856587 16 1 0 0.180783 -1.153495 1.896421 17 1 0 1.985968 -1.151620 1.991933 18 1 0 0.180878 1.153639 1.896344 19 1 0 1.986063 1.151628 1.991841 20 1 0 1.220538 -2.407208 -0.043141 21 1 0 3.194106 -1.316370 -1.069121 22 1 0 3.194196 1.316073 -1.069223 23 1 0 1.220706 2.407126 -0.043322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344084 0.000000 3 C 2.393787 1.504642 0.000000 4 C 2.838403 2.450776 1.535031 0.000000 5 C 2.450774 2.838400 2.508011 1.525372 0.000000 6 C 1.504641 2.393787 2.578909 2.508010 1.535031 7 O 4.611713 4.611711 3.523650 3.517005 3.517015 8 C 2.437706 2.832828 2.520908 2.931522 2.496089 9 C 2.832825 2.437704 1.535989 2.496090 2.931531 10 C 3.813506 4.197098 3.518840 3.492084 2.950836 11 O 4.617201 5.220666 4.659246 4.425397 3.584220 12 C 4.197102 3.813507 2.546848 2.950848 3.492110 13 O 5.220675 4.617207 3.212109 3.584253 4.425440 14 H 2.731524 3.261169 3.295919 3.960582 3.476224 15 H 3.261154 2.731513 2.184744 3.476224 3.960584 16 H 3.855583 3.429948 2.179359 1.120681 2.185215 17 H 3.252250 2.735207 2.175024 1.119240 2.183119 18 H 3.429948 3.855584 3.271012 2.185215 1.120681 19 H 2.735199 3.252238 3.266586 2.183119 1.119240 20 H 3.358591 2.193003 1.118143 2.197758 3.489096 21 H 2.175595 1.093157 2.255439 3.285006 3.847947 22 H 1.093157 2.175595 3.446134 3.847951 3.285004 23 H 2.193003 3.358591 3.696752 3.489096 2.197758 6 7 8 9 10 6 C 0.000000 7 O 3.523657 0.000000 8 C 1.535989 2.399475 0.000000 9 C 2.520909 2.399475 1.549383 0.000000 10 C 2.546845 1.398612 1.510891 2.413495 0.000000 11 O 3.212097 2.218668 2.509433 3.625036 1.219909 12 C 3.518852 1.398612 2.413495 1.510891 2.286180 13 O 4.659265 2.218668 3.625036 2.509433 3.403857 14 H 2.184744 3.123548 1.121179 2.217166 2.152025 15 H 3.295913 3.123555 2.217166 1.121179 3.167007 16 H 3.271005 3.081966 3.330850 2.742258 3.450668 17 H 3.266591 4.611106 3.951090 3.470232 4.590354 18 H 2.179359 3.081992 2.742262 3.330869 2.575406 19 H 2.175024 4.611120 3.470231 3.951093 3.975650 20 H 3.696752 4.090684 3.501950 2.191896 4.382379 21 H 3.446133 5.572017 3.846232 3.273349 5.238923 22 H 2.255439 5.572020 3.273352 3.846228 4.629050 23 H 1.118143 4.090695 2.191896 3.501951 2.863367 11 12 13 14 15 11 O 0.000000 12 C 3.403858 0.000000 13 O 4.417005 1.219909 0.000000 14 H 2.887110 3.166997 4.331955 0.000000 15 H 4.331970 2.152024 2.887102 2.361446 0.000000 16 H 4.345385 2.575413 2.948243 4.423359 3.757393 17 H 5.471386 3.975657 4.445557 4.918290 4.330191 18 H 2.948202 3.450711 4.345447 3.757393 4.423375 19 H 4.445529 4.590379 5.471430 4.330191 4.918285 20 H 5.563277 2.863365 3.112111 4.200936 2.505804 21 H 6.285515 4.629047 5.280172 4.128980 3.291199 22 H 5.280172 5.238926 6.285521 3.291210 4.128962 23 H 3.112103 4.382391 5.563296 2.505799 4.200928 16 17 18 19 20 16 H 0.000000 17 H 1.807711 0.000000 18 H 2.307134 2.929455 0.000000 19 H 2.929460 2.303248 1.807710 0.000000 20 H 2.532744 2.510759 4.185945 4.170432 0.000000 21 H 4.230967 3.294965 4.896373 4.113377 2.477404 22 H 4.896373 4.113393 4.230964 3.294957 4.337164 23 H 4.185937 4.170439 2.532741 2.510763 4.814335 21 22 23 21 H 0.000000 22 H 2.632443 0.000000 23 H 4.337164 2.477404 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2961459 0.9012219 0.6733616 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 475.2281298843 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.159902756300 A.U. after 11 cycles Convg = 0.9068D-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=2.60D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.85D-02 Max=1.75D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.83D-03 Max=2.40D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.03D-04 Max=4.23D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.13D-04 Max=1.10D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.47D-05 Max=2.33D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.48D-06 Max=3.72D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.06D-07 Max=6.54D-06 LinEq1: Iter= 8 NonCon= 3 RMS=1.00D-07 Max=6.28D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.17D-08 Max=7.15D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=6.32D-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 -0.000020298 0.000015775 0.000062511 2 6 -0.000020314 -0.000015836 0.000062479 3 6 -0.000006734 0.000022263 -0.000022083 4 6 -0.000144643 -0.000017016 -0.000063958 5 6 -0.000144706 0.000016910 -0.000063928 6 6 -0.000006677 -0.000022306 -0.000022037 7 8 0.000356680 -0.000000022 0.000162933 8 6 -0.000042961 -0.000012878 -0.000067053 9 6 -0.000042948 0.000012974 -0.000067119 10 6 -0.000036864 -0.000040064 0.000015316 11 8 0.000126502 -0.000019245 0.000010011 12 6 -0.000036914 0.000040200 0.000015337 13 8 0.000126742 0.000019214 0.000010214 14 1 -0.000004850 0.000002105 -0.000003313 15 1 -0.000004841 -0.000002095 -0.000003328 16 1 0.000020738 0.000007306 -0.000010538 17 1 -0.000046638 0.000008715 -0.000020303 18 1 0.000020699 -0.000007317 -0.000010521 19 1 -0.000046607 -0.000008691 -0.000020258 20 1 -0.000002119 0.000003659 -0.000002310 21 1 -0.000020582 0.000011831 0.000020125 22 1 -0.000020566 -0.000011817 0.000020121 23 1 -0.000002101 -0.000003664 -0.000002297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356680 RMS 0.000063313 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= -0.0000036398 Current lowest Hessian eigenvalue = 0.0001903986 Pt 24 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 2.407987 0.671926 -0.665364 2 6 0 2.407940 -0.672141 -0.665311 3 6 0 1.191533 -1.289477 -0.031042 4 6 0 1.104529 -0.762687 1.408265 5 6 0 1.104592 0.762726 1.408208 6 6 0 1.191626 1.289398 -0.031141 7 8 0 -2.075879 0.000072 0.156822 8 6 0 -0.023971 0.774623 -0.816645 9 6 0 -0.024021 -0.774675 -0.816594 10 6 0 -1.342966 1.143033 -0.178214 11 8 0 -1.879173 2.208789 0.076297 12 6 0 -1.343048 -1.142959 -0.178157 13 8 0 -1.879336 -2.208664 0.076394 14 1 0 0.000536 1.181564 -1.860819 15 1 0 0.000473 -1.181686 -1.860742 16 1 0 0.171353 -1.153525 1.890317 17 1 0 1.975920 -1.151615 1.993046 18 1 0 0.171452 1.153677 1.890239 19 1 0 1.976020 1.151627 1.992951 20 1 0 1.218949 -2.407188 -0.045524 21 1 0 3.196274 -1.316302 -1.063491 22 1 0 3.196361 1.315996 -1.063594 23 1 0 1.219122 2.407106 -0.045709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344067 0.000000 3 C 2.393581 1.504342 0.000000 4 C 2.838496 2.450876 1.535149 0.000000 5 C 2.450875 2.838492 2.508094 1.525412 0.000000 6 C 1.504342 2.393580 2.578875 2.508093 1.535149 7 O 4.607867 4.607864 3.517700 3.501844 3.501857 8 C 2.438822 2.833764 2.520938 2.930368 2.494747 9 C 2.833760 2.438819 1.536127 2.494748 2.930378 10 C 3.811680 4.195404 3.516027 3.484094 2.941412 11 O 4.614298 5.218148 4.656030 4.416592 3.573224 12 C 4.195408 3.811679 2.543071 2.941424 3.484125 13 O 5.218156 4.614300 3.207287 3.573260 4.416640 14 H 2.735811 3.265127 3.297362 3.960533 3.475759 15 H 3.265108 2.735798 2.185874 3.475760 3.960536 16 H 3.855686 3.430056 2.179649 1.120690 2.185264 17 H 3.252558 2.735580 2.175133 1.119177 2.183106 18 H 3.430055 3.855687 3.271221 2.185265 1.120690 19 H 2.735571 3.252543 3.266643 2.183106 1.119177 20 H 3.358416 2.192766 1.118141 2.197948 3.489235 21 H 2.175536 1.093144 2.255140 3.285037 3.847959 22 H 1.093136 2.175529 3.445865 3.847957 3.285028 23 H 2.192766 3.358415 3.696715 3.489234 2.197948 6 7 8 9 10 6 C 0.000000 7 O 3.517710 0.000000 8 C 1.536127 2.399561 0.000000 9 C 2.520939 2.399561 1.549298 0.000000 10 C 2.543071 1.398489 1.510982 2.413452 0.000000 11 O 3.207277 2.218921 2.509173 3.624900 1.219889 12 C 3.516041 1.398489 2.413452 1.510982 2.285992 13 O 4.656051 2.218921 3.624900 2.509172 3.403879 14 H 2.185874 3.127028 1.120938 2.217629 2.153519 15 H 3.297354 3.127036 2.217630 1.120938 3.168604 16 H 3.271212 3.063632 3.329196 2.740267 3.441825 17 H 3.266649 4.595126 3.950230 3.469284 4.582007 18 H 2.179650 3.063664 2.740272 3.329219 2.563605 19 H 2.175133 4.595143 3.469283 3.950235 3.966069 20 H 3.696715 4.085552 3.501913 2.191945 4.380078 21 H 3.445873 5.569345 3.847451 3.274847 5.238010 22 H 2.255134 5.569344 3.274845 3.847438 4.628099 23 H 1.118140 4.085568 2.191944 3.501913 2.860023 11 12 13 14 15 11 O 0.000000 12 C 3.403879 0.000000 13 O 4.417453 1.219889 0.000000 14 H 2.888064 3.168592 4.333631 0.000000 15 H 4.333648 2.153519 2.888056 2.363249 0.000000 16 H 4.335952 2.563612 2.934103 4.421859 3.755055 17 H 5.461500 3.966075 4.433273 4.919161 4.330702 18 H 2.934060 3.441876 4.336024 3.755053 4.421879 19 H 4.433246 4.582036 5.461549 4.330702 4.919155 20 H 5.560615 2.860017 3.107032 4.202257 2.506303 21 H 6.283752 4.628100 5.278018 4.133740 3.296494 22 H 5.278018 5.238005 6.283750 3.296504 4.133710 23 H 3.107031 4.380093 5.560637 2.506297 4.202246 16 17 18 19 20 16 H 0.000000 17 H 1.807490 0.000000 18 H 2.307202 2.929342 0.000000 19 H 2.929349 2.303242 1.807490 0.000000 20 H 2.533102 2.511023 4.186190 4.170575 0.000000 21 H 4.231031 3.295270 4.896414 4.113579 2.477116 22 H 4.896407 4.113591 4.231022 3.295256 4.336902 23 H 4.186180 4.170583 2.533099 2.511027 4.814293 21 22 23 21 H 0.000000 22 H 2.632299 0.000000 23 H 4.336909 2.477112 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962422 0.9035941 0.6746082 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 475.4031716866 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.159909093628 A.U. after 11 cycles Convg = 0.4290D-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 -0.000013671 0.000001197 -0.000004658 2 6 -0.000010082 -0.000004411 -0.000006528 3 6 0.000012428 0.000005431 0.000015762 4 6 0.000032289 -0.000004116 0.000007033 5 6 0.000032251 0.000004003 0.000007046 6 6 0.000012240 -0.000005527 0.000015938 7 8 0.000031716 0.000000007 -0.000033714 8 6 -0.000009397 -0.000002957 0.000026511 9 6 -0.000009446 0.000002995 0.000026495 10 6 -0.000027537 -0.000009696 0.000003505 11 8 -0.000014981 -0.000006609 -0.000030497 12 6 -0.000027527 0.000009750 0.000003564 13 8 -0.000014893 0.000006653 -0.000030285 14 1 -0.000000516 -0.000000166 0.000002434 15 1 -0.000000521 0.000000165 0.000002418 16 1 0.000012567 0.000001842 0.000002162 17 1 -0.000003802 0.000002182 -0.000005950 18 1 0.000012555 -0.000001862 0.000002163 19 1 -0.000003817 -0.000002190 -0.000005940 20 1 0.000000677 0.000000903 0.000001329 21 1 -0.000007553 0.000003409 0.000000914 22 1 -0.000003649 -0.000000188 -0.000001050 23 1 0.000000667 -0.000000813 0.000001349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033714 RMS 0.000013106 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000047383 Magnitude of corrector gradient = 0.0000802694 Magnitude of analytic gradient = 0.0001088701 Magnitude of difference = 0.0000759542 Angle between gradients (degrees)= 44.2152 Pt 24 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 2.408252 0.671921 -0.664137 2 6 0 2.408205 -0.672137 -0.664081 3 6 0 1.190733 -1.289466 -0.032208 4 6 0 1.100741 -0.762695 1.406986 5 6 0 1.100806 0.762738 1.406928 6 6 0 1.190827 1.289388 -0.032309 7 8 0 -2.073268 0.000071 0.160214 8 6 0 -0.024064 0.774602 -0.819039 9 6 0 -0.024114 -0.774654 -0.818989 10 6 0 -1.341948 1.142984 -0.178181 11 8 0 -1.877292 2.208886 0.077482 12 6 0 -1.342031 -1.142911 -0.178127 13 8 0 -1.877456 -2.208763 0.077575 14 1 0 0.000072 1.182014 -1.862910 15 1 0 0.000012 -1.182136 -1.862833 16 1 0 0.166643 -1.153542 1.887248 17 1 0 1.970879 -1.151611 1.993576 18 1 0 0.166746 1.153701 1.887170 19 1 0 1.970983 1.151625 1.993478 20 1 0 1.218154 -2.407175 -0.046735 21 1 0 3.197379 -1.316269 -1.060615 22 1 0 3.197473 1.315965 -1.060725 23 1 0 1.218329 2.407093 -0.046925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344058 0.000000 3 C 2.393475 1.504192 0.000000 4 C 2.838531 2.450914 1.535209 0.000000 5 C 2.450912 2.838527 2.508135 1.525433 0.000000 6 C 1.504192 2.393476 2.578854 2.508133 1.535209 7 O 4.605969 4.605966 3.514774 3.494365 3.494381 8 C 2.439405 2.834254 2.520954 2.929788 2.494073 9 C 2.834248 2.439402 1.536199 2.494074 2.929799 10 C 3.810781 4.194569 3.514626 3.480101 2.936700 11 O 4.612824 5.216866 4.654382 4.412092 3.567609 12 C 4.194573 3.810780 2.541193 2.936713 3.480135 13 O 5.216873 4.612825 3.204831 3.567647 4.412146 14 H 2.737988 3.267135 3.298084 3.960503 3.475521 15 H 3.267112 2.737973 2.186441 3.475522 3.960507 16 H 3.855734 3.430106 2.179805 1.120693 2.185291 17 H 3.252691 2.735743 2.175186 1.119144 2.183097 18 H 3.430105 3.855736 3.271334 2.185291 1.120693 19 H 2.735733 3.252675 3.266668 2.183098 1.119144 20 H 3.358325 2.192645 1.118139 2.198046 3.489305 21 H 2.175503 1.093133 2.254987 3.285025 3.847942 22 H 1.093135 2.175505 3.445739 3.847949 3.285024 23 H 2.192645 3.358325 3.696692 3.489304 2.198046 6 7 8 9 10 6 C 0.000000 7 O 3.514786 0.000000 8 C 1.536199 2.399598 0.000000 9 C 2.520956 2.399598 1.549257 0.000000 10 C 2.541193 1.398424 1.511034 2.413433 0.000000 11 O 3.204822 2.219035 2.509058 3.624837 1.219878 12 C 3.514642 1.398424 2.413434 1.511033 2.285895 13 O 4.654406 2.219035 3.624837 2.509058 3.403878 14 H 2.186441 3.128699 1.120818 2.217861 2.154264 15 H 3.298074 3.128709 2.217862 1.120818 3.169399 16 H 3.271324 3.054615 3.328377 2.739281 3.437423 17 H 3.266675 4.587234 3.949797 3.468806 4.577829 18 H 2.179805 3.054652 2.739286 3.328404 2.557723 19 H 2.175186 4.587254 3.468804 3.949801 3.961273 20 H 3.696692 4.083028 3.501894 2.191969 4.378930 21 H 3.445738 5.568024 3.848089 3.275629 5.237567 22 H 2.254988 5.568032 3.275635 3.848084 4.627650 23 H 1.118139 4.083047 2.191968 3.501894 2.858359 11 12 13 14 15 11 O 0.000000 12 C 3.403878 0.000000 13 O 4.417649 1.219878 0.000000 14 H 2.888612 3.169387 4.334508 0.000000 15 H 4.334527 2.154263 2.888603 2.364150 0.000000 16 H 4.331148 2.557730 2.926900 4.421114 3.753890 17 H 5.456443 3.961280 4.426998 4.919590 4.330951 18 H 2.926854 3.437482 4.331230 3.753888 4.421137 19 H 4.426969 4.577862 5.456498 4.330951 4.919583 20 H 5.559247 2.858351 3.104452 4.202914 2.506551 21 H 6.282855 4.627643 5.276928 4.136165 3.299197 22 H 5.276936 5.237570 6.282860 3.299214 4.136139 23 H 3.104453 4.378948 5.559272 2.506545 4.202902 16 17 18 19 20 16 H 0.000000 17 H 1.807367 0.000000 18 H 2.307243 2.929280 0.000000 19 H 2.929287 2.303236 1.807367 0.000000 20 H 2.533291 2.511156 4.186321 4.170645 0.000000 21 H 4.231045 3.295375 4.896419 4.113640 2.476966 22 H 4.896421 4.113662 4.231042 3.295366 4.336778 23 H 4.186310 4.170654 2.533287 2.511162 4.814268 21 22 23 21 H 0.000000 22 H 2.632234 0.000000 23 H 4.336777 2.476966 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2963029 0.9047845 0.6752335 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 475.4912279473 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.159905221805 A.U. after 10 cycles Convg = 0.8805D-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 -0.000007205 -0.000001789 -0.000042018 2 6 -0.000008093 0.000002652 -0.000041637 3 6 0.000019280 -0.000004019 0.000035615 4 6 0.000121928 0.000003044 0.000044381 5 6 0.000121850 -0.000003182 0.000044437 6 6 0.000019292 0.000004014 0.000035687 7 8 -0.000133864 0.000000040 -0.000125226 8 6 0.000008368 0.000002409 0.000073001 9 6 0.000008359 -0.000002402 0.000072996 10 6 -0.000019685 0.000007206 -0.000003249 11 8 -0.000086168 0.000002143 -0.000055509 12 6 -0.000019660 -0.000007193 -0.000003182 13 8 -0.000086121 -0.000002069 -0.000055282 14 1 0.000001853 -0.000001347 0.000005330 15 1 0.000001842 0.000001351 0.000005333 16 1 0.000007736 -0.000001203 0.000009345 17 1 0.000019319 -0.000001391 0.000001852 18 1 0.000007727 0.000001179 0.000009342 19 1 0.000019300 0.000001380 0.000001861 20 1 0.000001911 -0.000000640 0.000003315 21 1 0.000000549 -0.000002193 -0.000010114 22 1 -0.000000425 0.000001397 -0.000009606 23 1 0.000001907 0.000000616 0.000003329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133864 RMS 0.000039613 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000035048 Magnitude of corrector gradient = 0.0003258705 Magnitude of analytic gradient = 0.0003290464 Magnitude of difference = 0.0000476371 Angle between gradients (degrees)= 8.3240 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000035725 Current lowest Hessian eigenvalue = 0.0000036124 Pt 24 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: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.06629 NET REACTION COORDINATE UP TO THIS POINT = 6.01541 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 3 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000938 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 2.368813 0.703145 -0.653450 2 6 0 2.368697 -0.703416 -0.653413 3 6 0 1.452259 -1.359448 0.150200 4 6 0 1.030669 -0.760911 1.446466 5 6 0 1.030689 0.761032 1.446384 6 6 0 1.452500 1.359394 0.150119 7 8 0 -2.013028 0.000053 0.283037 8 6 0 -0.240224 0.698437 -1.104284 9 6 0 -0.240249 -0.698461 -1.104228 10 6 0 -1.361122 1.139853 -0.230254 11 8 0 -1.820684 2.219028 0.105730 12 6 0 -1.361209 -1.139799 -0.230226 13 8 0 -1.820817 -2.218942 0.105802 14 1 0 0.146054 1.353102 -1.889205 15 1 0 0.145803 -1.353156 -1.889237 16 1 0 0.019282 -1.146501 1.748598 17 1 0 1.754521 -1.129127 2.227439 18 1 0 0.019262 1.146692 1.748298 19 1 0 1.754414 1.129309 2.227446 20 1 0 1.278452 -2.442329 0.041196 21 1 0 2.970229 -1.252088 -1.392660 22 1 0 2.970442 1.251673 -1.392725 23 1 0 1.278851 2.442287 0.040989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406562 0.000000 3 C 2.395874 1.384207 0.000000 4 C 2.888552 2.490606 1.488722 0.000000 5 C 2.490628 2.888602 2.520763 1.521942 0.000000 6 C 1.384202 2.395885 2.718841 2.520743 1.488712 7 O 4.535623 4.535562 3.724795 3.346151 3.346144 8 C 2.647706 2.995821 2.945015 3.201748 2.850447 9 C 2.995815 2.647614 2.207957 2.850469 3.201723 10 C 3.779182 4.181896 3.782375 3.484962 2.945400 11 O 4.519529 5.164097 4.849704 4.336799 3.471806 12 C 4.181940 3.779115 2.847555 2.945494 3.485019 13 O 5.164112 4.519431 3.384336 3.471918 4.336876 14 H 2.624917 3.270564 3.636381 4.047011 3.501326 15 H 3.270675 2.625010 2.422017 3.501522 4.047120 16 H 3.835534 3.389061 2.157231 1.123774 2.180128 17 H 3.469019 2.976197 2.111713 1.126705 2.169488 18 H 3.389029 3.835488 3.299717 2.180136 1.123776 19 H 2.976350 3.469232 3.255788 2.169485 1.126704 20 H 3.400798 2.166780 1.102145 2.205300 3.506774 21 H 2.175103 1.099712 2.167066 3.473296 3.984299 22 H 1.099713 2.175099 3.391674 3.984247 3.473314 23 H 2.166766 3.400795 3.807254 3.506770 2.205298 6 7 8 9 10 6 C 0.000000 7 O 3.724964 0.000000 8 C 2.208100 2.356955 0.000000 9 C 2.945089 2.356941 1.396898 0.000000 10 C 2.847691 1.409821 1.488351 2.323700 0.000000 11 O 3.384476 2.234343 2.504833 3.531787 1.220124 12 C 3.782536 1.409812 2.323725 1.488358 2.279652 13 O 4.849851 2.234344 3.531810 2.504841 3.406722 14 H 2.421917 3.348285 1.092656 2.230320 2.251482 15 H 3.636530 3.348209 2.230291 1.092658 3.352334 16 H 3.299811 2.755492 3.407356 2.899434 3.323971 17 H 3.255643 4.387502 4.291780 3.906992 4.571188 18 H 2.157218 2.755353 2.899222 3.407175 2.412503 19 H 2.111724 4.387432 3.907001 4.291791 3.968244 20 H 3.807263 4.105796 3.671909 2.580606 4.457922 21 H 3.391682 5.404504 3.767587 3.270606 5.082634 22 H 2.167054 5.404601 3.270725 3.767597 4.486233 23 H 1.102144 4.106040 2.580746 3.671986 2.956241 11 12 13 14 15 11 O 0.000000 12 C 3.406715 0.000000 13 O 4.437970 1.220125 0.000000 14 H 2.932176 3.352403 4.539618 0.000000 15 H 4.539545 2.251427 2.932126 2.706258 0.000000 16 H 4.172683 2.412788 2.689772 4.415620 3.645896 17 H 5.337967 3.968375 4.297916 5.069061 4.425515 18 H 2.689486 3.323898 4.172670 3.645560 4.415531 19 H 4.297731 4.571226 5.338018 4.425350 5.069254 20 H 5.597952 2.956022 3.107982 4.406140 2.489129 21 H 6.103005 4.486113 5.112173 3.874214 2.869526 22 H 5.112341 5.082690 6.103025 2.869485 3.874305 23 H 3.108240 4.458118 5.598143 2.489016 4.406240 16 17 18 19 20 16 H 0.000000 17 H 1.800179 0.000000 18 H 2.293193 2.901733 0.000000 19 H 2.901601 2.258436 1.800178 0.000000 20 H 2.485941 2.594378 4.169032 4.214597 0.000000 21 H 4.311234 3.820756 4.932339 4.500491 2.516888 22 H 4.932393 4.500251 4.311208 3.820908 4.308667 23 H 4.169154 4.214478 2.485968 2.594353 4.884616 21 22 23 21 H 0.000000 22 H 2.503761 0.000000 23 H 4.308656 2.516858 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2176181 0.8784970 0.6743281 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 470.3318397582 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.512100376303E-01 A.U. after 16 cycles Convg = 0.8410D-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=2.65D-01 Max=4.63D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.19D-02 Max=3.69D-01 LinEq1: Iter= 2 NonCon= 72 RMS=8.89D-03 Max=1.16D-01 LinEq1: Iter= 3 NonCon= 72 RMS=2.83D-03 Max=4.63D-02 LinEq1: Iter= 4 NonCon= 72 RMS=5.92D-04 Max=5.50D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=9.56D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.31D-05 Max=1.35D-04 LinEq1: Iter= 7 NonCon= 72 RMS=1.94D-06 Max=1.99D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.49D-07 Max=1.89D-06 LinEq1: Iter= 9 NonCon= 8 RMS=3.86D-08 Max=4.10D-07 LinEq1: Iter= 10 NonCon= 0 RMS=5.59D-09 Max=6.81D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 100.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000911208 0.002071393 0.000801786 2 6 -0.000913543 -0.002068907 0.000801609 3 6 0.007827783 -0.002287042 0.004340358 4 6 0.000024256 -0.000003808 -0.000043527 5 6 0.000027308 0.000000689 -0.000042013 6 6 0.007824598 0.002284727 0.004334008 7 8 -0.000431134 0.000002569 0.001025559 8 6 -0.006237737 -0.001945769 -0.006428701 9 6 -0.006250025 0.001942044 -0.006450288 10 6 -0.000755719 0.000030819 0.000205273 11 8 0.000275654 0.000110480 0.000038378 12 6 -0.000748736 -0.000027436 0.000218325 13 8 0.000275821 -0.000108027 0.000035086 14 1 0.000460349 -0.000015535 0.000724949 15 1 0.000472054 0.000013223 0.000727500 16 1 -0.000033006 -0.000025663 -0.000227658 17 1 -0.000191418 0.000077105 0.000206533 18 1 -0.000030749 0.000025446 -0.000224141 19 1 -0.000191075 -0.000076678 0.000206000 20 1 0.000188993 -0.000018920 0.000182919 21 1 -0.000435870 0.000154364 -0.000307972 22 1 -0.000435674 -0.000154400 -0.000308054 23 1 0.000189078 0.000019327 0.000184071 ------------------------------------------------------------------- Cartesian Forces: Max 0.007827783 RMS 0.002270554 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 0.26532 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.366596 0.707557 -0.651480 2 6 0 2.366478 -0.707824 -0.651442 3 6 0 1.468835 -1.363845 0.158915 4 6 0 1.030738 -0.760876 1.446468 5 6 0 1.030769 0.760992 1.446388 6 6 0 1.469062 1.363786 0.158824 7 8 0 -2.013683 0.000056 0.284727 8 6 0 -0.253436 0.693167 -1.117004 9 6 0 -0.253476 -0.693197 -1.116974 10 6 0 -1.362728 1.139809 -0.230122 11 8 0 -1.820313 2.219309 0.105875 12 6 0 -1.362803 -1.139751 -0.230081 13 8 0 -1.820445 -2.219218 0.105944 14 1 0 0.159991 1.358393 -1.878200 15 1 0 0.159873 -1.358468 -1.878182 16 1 0 0.018145 -1.146968 1.743175 17 1 0 1.749920 -1.127563 2.233073 18 1 0 0.018155 1.147163 1.742925 19 1 0 1.749847 1.127735 2.233060 20 1 0 1.283468 -2.444189 0.045902 21 1 0 2.960902 -1.249435 -1.401574 22 1 0 2.961120 1.249024 -1.401638 23 1 0 1.283863 2.444147 0.045706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415381 0.000000 3 C 2.398629 1.375793 0.000000 4 C 2.888287 2.487618 1.487714 0.000000 5 C 2.487638 2.888327 2.522781 1.521868 0.000000 6 C 1.375789 2.398636 2.727631 2.522765 1.487711 7 O 4.534742 4.534679 3.742189 3.346215 3.346216 8 C 2.661106 3.007236 2.970772 3.214768 2.867884 9 C 3.007253 2.661032 2.245889 2.867930 3.214774 10 C 3.777862 4.183089 3.799656 3.486007 2.946696 11 O 4.515439 5.164383 4.864186 4.336726 3.471647 12 C 4.183126 3.777782 2.867003 2.946761 3.486052 13 O 5.164400 4.515337 3.399093 3.471745 4.336804 14 H 2.607208 3.262326 3.643280 4.037688 3.488270 15 H 3.262344 2.607170 2.421400 3.488384 4.037740 16 H 3.832605 3.382559 2.159031 1.123586 2.180321 17 H 3.473989 2.979387 2.106411 1.127133 2.168569 18 H 3.382544 3.832569 3.304348 2.180326 1.123587 19 H 2.979513 3.474171 3.254077 2.168571 1.127132 20 H 3.404852 2.161981 1.101942 2.204314 3.506908 21 H 2.178454 1.099718 2.162054 3.474991 3.984736 22 H 1.099719 2.178450 3.389591 3.984693 3.475009 23 H 2.161972 3.404848 3.814163 3.506905 2.204309 6 7 8 9 10 6 C 0.000000 7 O 3.742342 0.000000 8 C 2.245988 2.354511 0.000000 9 C 2.970854 2.354505 1.386364 0.000000 10 C 2.867138 1.409911 1.488818 2.318805 0.000000 11 O 3.399222 2.234830 2.505922 3.526050 1.219671 12 C 3.799790 1.409905 2.318818 1.488824 2.279560 13 O 4.864316 2.234833 3.526062 2.505926 3.406686 14 H 2.421397 3.353833 1.092185 2.226980 2.254466 15 H 3.643355 3.353820 2.226977 1.092191 3.357947 16 H 3.304424 2.751556 3.411815 2.908632 3.321154 17 H 3.253952 4.385462 4.307146 3.927478 4.571311 18 H 2.159035 2.751465 2.908447 3.411705 2.408279 19 H 2.106423 4.385410 3.927457 4.307183 3.969325 20 H 3.814167 4.111274 3.682041 2.603930 4.463585 21 H 3.389595 5.399197 3.766517 3.274541 5.076866 22 H 2.162047 5.399297 3.274654 3.766548 4.481076 23 H 1.101941 4.111511 2.604057 3.682141 2.963415 11 12 13 14 15 11 O 0.000000 12 C 3.406680 0.000000 13 O 4.438527 1.219672 0.000000 14 H 2.932463 3.357964 4.545136 0.000000 15 H 4.545119 2.254466 2.932458 2.716861 0.000000 16 H 4.170432 2.408487 2.685268 4.405828 3.630296 17 H 5.336018 3.969423 4.296964 5.060673 4.414067 18 H 2.685032 3.321110 4.170453 3.630053 4.405756 19 H 4.296801 4.571340 5.336076 4.413990 5.060785 20 H 5.602256 2.963186 3.112635 4.407267 2.478580 21 H 6.096278 4.480943 5.106307 3.856558 2.843380 22 H 5.106481 5.076918 6.096300 2.843483 3.856565 23 H 3.112890 4.463768 5.602441 2.478582 4.407333 16 17 18 19 20 16 H 0.000000 17 H 1.799839 0.000000 18 H 2.294131 2.900626 0.000000 19 H 2.900527 2.255298 1.799824 0.000000 20 H 2.482853 2.595149 4.168778 4.214239 0.000000 21 H 4.308105 3.833013 4.928622 4.508676 2.517222 22 H 4.928664 4.508469 4.308096 3.833135 4.306938 23 H 4.168879 4.214130 2.482889 2.595111 4.888336 21 22 23 21 H 0.000000 22 H 2.498459 0.000000 23 H 4.306928 2.517204 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2147153 0.8758471 0.6730715 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 470.0569143136 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.531888775428E-01 A.U. after 13 cycles Convg = 0.9700D-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=2.65D-01 Max=4.32D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.16D-02 Max=3.55D-01 LinEq1: Iter= 2 NonCon= 72 RMS=8.09D-03 Max=1.03D-01 LinEq1: Iter= 3 NonCon= 72 RMS=2.41D-03 Max=3.87D-02 LinEq1: Iter= 4 NonCon= 72 RMS=5.38D-04 Max=5.16D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.95D-05 Max=1.05D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.19D-05 Max=1.20D-04 LinEq1: Iter= 7 NonCon= 72 RMS=1.77D-06 Max=1.87D-05 LinEq1: Iter= 8 NonCon= 43 RMS=2.36D-07 Max=1.81D-06 LinEq1: Iter= 9 NonCon= 4 RMS=3.66D-08 Max=3.31D-07 LinEq1: Iter= 10 NonCon= 0 RMS=5.30D-09 Max=5.34D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 98.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001238369 0.002702382 0.001117178 2 6 -0.001238434 -0.002701153 0.001118049 3 6 0.012415332 -0.003687713 0.007109576 4 6 0.000218716 -0.000007690 0.000109854 5 6 0.000222586 0.000005956 0.000109540 6 6 0.012409144 0.003684869 0.007105334 7 8 -0.000691954 0.000000906 0.001926730 8 6 -0.010086729 -0.002828861 -0.010206342 9 6 -0.010088409 0.002826803 -0.010213127 10 6 -0.001491881 -0.000067026 -0.000043172 11 8 0.000434121 0.000302582 0.000187089 12 6 -0.001488894 0.000067884 -0.000042357 13 8 0.000435072 -0.000300607 0.000186781 14 1 0.000722275 0.000110789 0.000914834 15 1 0.000722177 -0.000109220 0.000917279 16 1 -0.000064582 -0.000030706 -0.000400624 17 1 -0.000348886 0.000122366 0.000401936 18 1 -0.000063937 0.000030963 -0.000399721 19 1 -0.000347545 -0.000122735 0.000401230 20 1 0.000428414 -0.000135116 0.000376092 21 1 -0.000643285 0.000208519 -0.000526199 22 1 -0.000643136 -0.000208311 -0.000526091 23 1 0.000428205 0.000135118 0.000376131 ------------------------------------------------------------------- Cartesian Forces: Max 0.012415332 RMS 0.003611000 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26522 NET REACTION COORDINATE UP TO THIS POINT = 0.53054 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.364886 0.711174 -0.649925 2 6 0 2.364768 -0.711440 -0.649886 3 6 0 1.485187 -1.368498 0.168074 4 6 0 1.031135 -0.760872 1.446772 5 6 0 1.031170 0.760986 1.446692 6 6 0 1.485407 1.368436 0.167978 7 8 0 -2.014333 0.000056 0.286758 8 6 0 -0.266764 0.689027 -1.130077 9 6 0 -0.266806 -0.689056 -1.130052 10 6 0 -1.364912 1.139686 -0.230468 11 8 0 -1.819891 2.219656 0.106132 12 6 0 -1.364984 -1.139627 -0.230426 13 8 0 -1.820022 -2.219564 0.106201 14 1 0 0.172301 1.363184 -1.868126 15 1 0 0.172189 -1.363259 -1.868102 16 1 0 0.016858 -1.147302 1.736775 17 1 0 1.744351 -1.125842 2.240086 18 1 0 0.016879 1.147499 1.736535 19 1 0 1.744294 1.126010 2.240063 20 1 0 1.291286 -2.446903 0.052406 21 1 0 2.951708 -1.246825 -1.410326 22 1 0 2.951927 1.246416 -1.410389 23 1 0 1.291679 2.446861 0.052210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422614 0.000000 3 C 2.401673 1.369105 0.000000 4 C 2.888244 2.485357 1.486755 0.000000 5 C 2.485374 2.888280 2.525014 1.521857 0.000000 6 C 1.369103 2.401678 2.736934 2.525000 1.486753 7 O 4.534383 4.534320 3.759477 3.346568 3.346572 8 C 2.675186 3.019412 2.997989 3.229071 2.886095 9 C 3.019433 2.675116 2.283911 2.886145 3.229082 10 C 3.777693 4.184865 3.817445 3.488022 2.949150 11 O 4.512150 5.164712 4.878752 4.336958 3.471795 12 C 4.184899 3.777611 2.886981 2.949210 3.488066 13 O 5.164727 4.512048 3.413582 3.471888 4.337036 14 H 2.591632 3.255008 3.651282 4.029610 3.476825 15 H 3.255020 2.591587 2.422809 3.476931 4.029656 16 H 3.829296 3.376212 2.160032 1.123471 2.180490 17 H 3.480210 2.984726 2.102209 1.127488 2.167538 18 H 3.376198 3.829262 3.308511 2.180495 1.123471 19 H 2.984838 3.480376 3.253129 2.167540 1.127487 20 H 3.408715 2.158103 1.101786 2.203324 3.507455 21 H 2.180902 1.099729 2.157970 3.476746 3.985263 22 H 1.099730 2.180899 3.388311 3.985225 3.476760 23 H 2.158095 3.408712 3.822019 3.507454 2.203320 6 7 8 9 10 6 C 0.000000 7 O 3.759621 0.000000 8 C 2.283998 2.352892 0.000000 9 C 2.998067 2.352887 1.378083 0.000000 10 C 2.887110 1.409974 1.489402 2.315035 0.000000 11 O 3.413707 2.235410 2.506639 3.521481 1.219278 12 C 3.817569 1.409969 2.315045 1.489407 2.279313 13 O 4.878874 2.235413 3.521490 2.506642 3.406616 14 H 2.422807 3.359019 1.091779 2.224693 2.257188 15 H 3.651345 3.359008 2.224689 1.091781 3.362925 16 H 3.308579 2.746765 3.416341 2.917045 3.318079 17 H 3.253015 4.383018 4.323926 3.948844 4.572065 18 H 2.160037 2.746689 2.916867 3.416246 2.403853 19 H 2.102220 4.382973 3.948817 4.323964 3.971256 20 H 3.822022 4.119423 3.695922 2.629807 4.472027 21 H 3.388314 5.394105 3.766248 3.278489 5.071559 22 H 2.157965 5.394206 3.278602 3.766283 4.476461 23 H 1.101786 4.119658 2.629929 3.696024 2.974238 11 12 13 14 15 11 O 0.000000 12 C 3.406610 0.000000 13 O 4.439220 1.219279 0.000000 14 H 2.932587 3.362940 4.550099 0.000000 15 H 4.550084 2.257188 2.932582 2.726443 0.000000 16 H 4.167619 2.404044 2.680046 4.395681 3.614679 17 H 5.333848 3.971346 4.295864 5.054107 4.405142 18 H 2.679824 3.318046 4.167650 3.614451 4.395617 19 H 4.295711 4.572094 5.333908 4.405068 5.054206 20 H 5.608839 2.974010 3.120067 4.411046 2.472855 21 H 6.089687 4.476325 5.100537 3.840160 2.819368 22 H 5.100713 5.071611 6.089709 2.819482 3.840163 23 H 3.120320 4.472207 5.609021 2.472863 4.411108 16 17 18 19 20 16 H 0.000000 17 H 1.799448 0.000000 18 H 2.294802 2.899277 0.000000 19 H 2.899186 2.251852 1.799435 0.000000 20 H 2.479966 2.595461 4.168949 4.213878 0.000000 21 H 4.304358 3.846799 4.924302 4.518134 2.517294 22 H 4.924343 4.517944 4.304350 3.846905 4.305590 23 H 4.169045 4.213778 2.480002 2.595421 4.893764 21 22 23 21 H 0.000000 22 H 2.493241 0.000000 23 H 4.305580 2.517277 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2114575 0.8728920 0.6716689 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 469.7360383762 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.557855770630E-01 A.U. after 13 cycles Convg = 0.7691D-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=2.63D-01 Max=4.23D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.10D-02 Max=3.81D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.77D-03 Max=8.99D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.98D-03 Max=3.15D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.66D-04 Max=4.61D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.07D-05 Max=9.33D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.05D-05 Max=1.05D-04 LinEq1: Iter= 7 NonCon= 70 RMS=1.62D-06 Max=1.65D-05 LinEq1: Iter= 8 NonCon= 37 RMS=2.27D-07 Max=2.08D-06 LinEq1: Iter= 9 NonCon= 2 RMS=3.79D-08 Max=4.29D-07 LinEq1: Iter= 10 NonCon= 0 RMS=6.59D-09 Max=6.49D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 97.05 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001096455 0.002542010 0.001010138 2 6 -0.001096196 -0.002540981 0.001011076 3 6 0.014237587 -0.004340476 0.008485290 4 6 0.000561107 -0.000032030 0.000440600 5 6 0.000564619 0.000030523 0.000440031 6 6 0.014232108 0.004337704 0.008481329 7 8 -0.000764046 0.000000589 0.002654669 8 6 -0.011752064 -0.002550482 -0.011948710 9 6 -0.011753842 0.002550720 -0.011952210 10 6 -0.002267697 -0.000159904 -0.000583300 11 8 0.000547777 0.000452745 0.000379660 12 6 -0.002265816 0.000160639 -0.000583411 13 8 0.000548761 -0.000451111 0.000379772 14 1 0.000706225 0.000143251 0.000885407 15 1 0.000706630 -0.000143271 0.000885631 16 1 -0.000087284 -0.000019042 -0.000537160 17 1 -0.000479063 0.000144825 0.000569307 18 1 -0.000086577 0.000019266 -0.000536416 19 1 -0.000477926 -0.000145119 0.000568593 20 1 0.000721366 -0.000241370 0.000576662 21 1 -0.000710231 0.000219230 -0.000601857 22 1 -0.000710144 -0.000219022 -0.000601779 23 1 0.000721162 0.000241308 0.000576678 ------------------------------------------------------------------- Cartesian Forces: Max 0.014237587 RMS 0.004184298 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: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26522 NET REACTION COORDINATE UP TO THIS POINT = 0.79576 # 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 2.363633 0.714032 -0.648767 2 6 0 2.363516 -0.714296 -0.648727 3 6 0 1.501280 -1.373236 0.177550 4 6 0 1.031923 -0.760896 1.447462 5 6 0 1.031961 0.761008 1.447381 6 6 0 1.501494 1.373171 0.177450 7 8 0 -2.014937 0.000057 0.289161 8 6 0 -0.280105 0.685922 -1.143347 9 6 0 -0.280149 -0.685951 -1.143325 10 6 0 -1.367776 1.139491 -0.231461 11 8 0 -1.819419 2.220071 0.106530 12 6 0 -1.367847 -1.139431 -0.231420 13 8 0 -1.819549 -2.219977 0.106599 14 1 0 0.182245 1.367347 -1.859646 15 1 0 0.182137 -1.367423 -1.859621 16 1 0 0.015417 -1.147417 1.729297 17 1 0 1.737727 -1.124113 2.248558 18 1 0 0.015447 1.147617 1.729066 19 1 0 1.737683 1.124277 2.248525 20 1 0 1.302432 -2.450522 0.060968 21 1 0 2.942856 -1.244361 -1.418700 22 1 0 2.943076 1.243954 -1.418761 23 1 0 1.302823 2.450478 0.060772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428328 0.000000 3 C 2.404817 1.363960 0.000000 4 C 2.888433 2.483812 1.485912 0.000000 5 C 2.483827 2.888465 2.527396 1.521904 0.000000 6 C 1.363958 2.404822 2.746407 2.527384 1.485910 7 O 4.534462 4.534400 3.776529 3.347247 3.347254 8 C 2.689750 3.032159 3.026257 3.244532 2.905000 9 C 3.032182 2.689683 2.321758 2.905052 3.244547 10 C 3.778701 4.187264 3.835697 3.491247 2.953049 11 O 4.509606 5.165062 4.893254 4.337558 3.472335 12 C 4.187296 3.778617 2.907543 2.953105 3.491292 13 O 5.165076 4.509504 3.427814 3.472423 4.337636 14 H 2.579050 3.249231 3.660712 4.023473 3.467865 15 H 3.249238 2.579002 2.426981 3.467970 4.023517 16 H 3.825481 3.369891 2.160255 1.123438 2.180579 17 H 3.487840 2.992294 2.099296 1.127759 2.166489 18 H 3.369877 3.825448 3.312039 2.180584 1.123438 19 H 2.992393 3.487992 3.253060 2.166490 1.127758 20 H 3.412370 2.155004 1.101670 2.202358 3.508450 21 H 2.182567 1.099755 2.154708 3.478547 3.985906 22 H 1.099756 2.182565 3.387724 3.985872 3.478559 23 H 2.154997 3.412368 3.830642 3.508450 2.202354 6 7 8 9 10 6 C 0.000000 7 O 3.776666 0.000000 8 C 2.321834 2.352048 0.000000 9 C 3.026331 2.352044 1.371873 0.000000 10 C 2.907667 1.410026 1.490063 2.312286 0.000000 11 O 3.427934 2.236078 2.507048 3.518018 1.218963 12 C 3.835813 1.410022 2.312294 1.490067 2.278921 13 O 4.893369 2.236081 3.518025 2.507050 3.406524 14 H 2.426975 3.363698 1.091417 2.223276 2.259529 15 H 3.660768 3.363689 2.223274 1.091418 3.367158 16 H 3.312102 2.740989 3.420606 2.924426 3.314776 17 H 3.252956 4.380123 4.341991 3.970979 4.573680 18 H 2.160260 2.740927 2.924255 3.420523 2.399383 19 H 2.099306 4.380084 3.970947 4.342029 3.974222 20 H 3.830642 4.130659 3.713769 2.658683 4.483717 21 H 3.387727 5.389348 3.766868 3.282593 5.066936 22 H 2.154703 5.389451 3.282705 3.766906 4.472588 23 H 1.101669 4.130890 2.658800 3.713871 2.989346 11 12 13 14 15 11 O 0.000000 12 C 3.406520 0.000000 13 O 4.440048 1.218964 0.000000 14 H 2.932515 3.367170 4.554359 0.000000 15 H 4.554348 2.259529 2.932511 2.734770 0.000000 16 H 4.164129 2.399561 2.674067 4.385473 3.599519 17 H 5.331523 3.974306 4.294545 5.050171 4.399567 18 H 2.673858 3.314754 4.164169 3.599299 4.385418 19 H 4.294401 4.573709 5.331584 4.399493 5.050263 20 H 5.618048 2.989120 3.130815 4.418110 2.473222 21 H 6.083410 4.472449 5.094984 3.825758 2.798415 22 H 5.095162 5.066987 6.083432 2.798534 3.825759 23 H 3.131066 4.483893 5.618226 2.473231 4.418169 16 17 18 19 20 16 H 0.000000 17 H 1.799035 0.000000 18 H 2.295034 2.897737 0.000000 19 H 2.897653 2.248391 1.799022 0.000000 20 H 2.477462 2.595071 4.169591 4.213554 0.000000 21 H 4.299905 3.862069 4.919321 4.528954 2.516988 22 H 4.919362 4.528779 4.299897 3.862161 4.304702 23 H 4.169681 4.213461 2.477497 2.595029 4.901000 21 22 23 21 H 0.000000 22 H 2.488315 0.000000 23 H 4.304693 2.516972 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2078796 0.8696303 0.6701321 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 469.3696807311 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.585898461754E-01 A.U. after 12 cycles Convg = 0.4168D-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=2.62D-01 Max=4.13D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.03D-02 Max=3.93D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.47D-03 Max=8.61D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.63D-03 Max=2.59D-02 LinEq1: Iter= 4 NonCon= 72 RMS=3.94D-04 Max=3.93D-03 LinEq1: Iter= 5 NonCon= 72 RMS=6.20D-05 Max=7.13D-04 LinEq1: Iter= 6 NonCon= 72 RMS=9.30D-06 Max=9.03D-05 LinEq1: Iter= 7 NonCon= 70 RMS=1.47D-06 Max=1.27D-05 LinEq1: Iter= 8 NonCon= 31 RMS=2.12D-07 Max=2.35D-06 LinEq1: Iter= 9 NonCon= 2 RMS=3.62D-08 Max=4.54D-07 LinEq1: Iter= 10 NonCon= 0 RMS=6.19D-09 Max=4.85D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 95.31 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 -0.000809286 0.002030562 0.000747882 2 6 -0.000808804 -0.002029698 0.000748874 3 6 0.014354109 -0.004360755 0.008833104 4 6 0.000940899 -0.000057223 0.000834034 5 6 0.000944104 0.000055856 0.000833383 6 6 0.014349606 0.004358314 0.008829725 7 8 -0.000689769 0.000000435 0.003143620 8 6 -0.011994732 -0.001908896 -0.012245272 9 6 -0.011995757 0.001909324 -0.012247613 10 6 -0.002945215 -0.000223666 -0.001244801 11 8 0.000608415 0.000538269 0.000568227 12 6 -0.002943970 0.000224300 -0.001245371 13 8 0.000609402 -0.000536895 0.000568542 14 1 0.000541627 0.000133078 0.000720716 15 1 0.000541789 -0.000133055 0.000720762 16 1 -0.000093917 0.000002615 -0.000625777 17 1 -0.000569722 0.000141498 0.000681652 18 1 -0.000093270 -0.000002407 -0.000625129 19 1 -0.000568698 -0.000141732 0.000681002 20 1 0.000995138 -0.000321493 0.000745053 21 1 -0.000683455 0.000202713 -0.000583844 22 1 -0.000683418 -0.000202530 -0.000583809 23 1 0.000994925 0.000321387 0.000745037 ------------------------------------------------------------------- Cartesian Forces: Max 0.014354109 RMS 0.004267753 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= -0.0029963727 Current lowest Hessian eigenvalue = 0.0000004579 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: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26522 NET REACTION COORDINATE UP TO THIS POINT = 1.06098 # 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 2.362742 0.716232 -0.647953 2 6 0 2.362624 -0.716495 -0.647912 3 6 0 1.517094 -1.377852 0.187193 4 6 0 1.033140 -0.760941 1.448586 5 6 0 1.033181 0.761052 1.448505 6 6 0 1.517304 1.377784 0.187090 7 8 0 -2.015453 0.000057 0.291903 8 6 0 -0.293375 0.683646 -1.156638 9 6 0 -0.293420 -0.683674 -1.156618 10 6 0 -1.371354 1.139242 -0.233195 11 8 0 -1.818911 2.220534 0.107074 12 6 0 -1.371423 -1.139181 -0.233154 13 8 0 -1.819040 -2.220440 0.107143 14 1 0 0.189485 1.370847 -1.853142 15 1 0 0.189379 -1.370924 -1.853119 16 1 0 0.013902 -1.147258 1.720836 17 1 0 1.730146 -1.122558 2.258316 18 1 0 0.013941 1.147460 1.720613 19 1 0 1.730115 1.122719 2.258275 20 1 0 1.317033 -2.454942 0.071600 21 1 0 2.934558 -1.242121 -1.426478 22 1 0 2.934778 1.241716 -1.426539 23 1 0 1.317421 2.454897 0.071404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432728 0.000000 3 C 2.407857 1.360042 0.000000 4 C 2.888834 2.482903 1.485228 0.000000 5 C 2.482916 2.888863 2.529820 1.521993 0.000000 6 C 1.360041 2.407862 2.755636 2.529809 1.485227 7 O 4.534846 4.534784 3.793216 3.348276 3.348285 8 C 2.704585 3.045247 3.055070 3.260930 2.924468 9 C 3.045271 2.704521 2.359168 2.924521 3.260946 10 C 3.780798 4.190268 3.854299 3.495808 2.958535 11 O 4.507683 5.165403 4.907518 4.338553 3.473321 12 C 4.190299 3.780714 2.928683 2.958587 3.495853 13 O 5.165415 4.507580 3.441825 3.473404 4.338631 14 H 2.569834 3.245322 3.671629 4.019662 3.461870 15 H 3.245327 2.569785 2.434286 3.461974 4.019706 16 H 3.821100 3.363483 2.159820 1.123479 2.180537 17 H 3.496817 3.001845 2.097645 1.127940 2.165535 18 H 3.363469 3.821067 3.314822 2.180541 1.123479 19 H 3.001934 3.496955 3.253861 2.165536 1.127939 20 H 3.415788 2.152476 1.101594 2.201437 3.509851 21 H 2.183626 1.099797 2.152106 3.480362 3.986660 22 H 1.099798 2.183624 3.387639 3.986629 3.480371 23 H 2.152470 3.415786 3.839693 3.509852 2.201433 6 7 8 9 10 6 C 0.000000 7 O 3.793348 0.000000 8 C 2.359236 2.351832 0.000000 9 C 3.055140 2.351829 1.367319 0.000000 10 C 2.928803 1.410083 1.490756 2.310340 0.000000 11 O 3.441942 2.236808 2.507240 3.515461 1.218722 12 C 3.854408 1.410079 2.310347 1.490759 2.278423 13 O 4.907627 2.236810 3.515467 2.507242 3.406422 14 H 2.434276 3.367794 1.091109 2.222476 2.261435 15 H 3.671679 3.367787 2.222474 1.091109 3.370604 16 H 3.314880 2.734312 3.424395 2.930716 3.311381 17 H 3.253766 4.376821 4.361069 3.993647 4.576316 18 H 2.159825 2.734261 2.930553 3.424322 2.395093 19 H 2.097654 4.376788 3.993611 4.361106 3.978292 20 H 3.839692 4.144999 3.735333 2.690626 4.498720 21 H 3.387640 5.385020 3.768414 3.287024 5.063169 22 H 2.152102 5.385123 3.287136 3.768454 4.469602 23 H 1.101594 4.145227 2.690740 3.735435 3.008860 11 12 13 14 15 11 O 0.000000 12 C 3.406419 0.000000 13 O 4.440974 1.218722 0.000000 14 H 2.932247 3.370613 4.557876 0.000000 15 H 4.557867 2.261435 2.932243 2.741770 0.000000 16 H 4.159982 2.395259 2.667471 4.375500 3.585243 17 H 5.329157 3.978371 4.292973 5.049237 4.397675 18 H 2.667272 3.311369 4.160031 3.585030 4.375453 19 H 4.292837 4.576347 5.329220 4.397597 5.049324 20 H 5.629874 3.008637 3.145030 4.428618 2.480169 21 H 6.077600 4.469461 5.089774 3.813799 2.781118 22 H 5.089952 5.063221 6.077622 2.781240 3.813800 23 H 3.145278 4.498892 5.630048 2.480177 4.428676 16 17 18 19 20 16 H 0.000000 17 H 1.798608 0.000000 18 H 2.294718 2.896113 0.000000 19 H 2.896036 2.245277 1.798596 0.000000 20 H 2.475514 2.593769 4.170683 4.213293 0.000000 21 H 4.294742 3.878480 4.913683 4.540985 2.516259 22 H 4.913724 4.540824 4.294734 3.878559 4.304277 23 H 4.170768 4.213207 2.475549 2.593727 4.909839 21 22 23 21 H 0.000000 22 H 2.483837 0.000000 23 H 4.304268 2.516244 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2040664 0.8660895 0.6684860 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 468.9644267641 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.613628442995E-01 A.U. after 13 cycles Convg = 0.3567D-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=2.60D-01 Max=4.03D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.97D-02 Max=4.04D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.17D-03 Max=8.35D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.36D-03 Max=2.16D-02 LinEq1: Iter= 4 NonCon= 72 RMS=3.29D-04 Max=3.23D-03 LinEq1: Iter= 5 NonCon= 72 RMS=5.43D-05 Max=5.30D-04 LinEq1: Iter= 6 NonCon= 72 RMS=8.29D-06 Max=7.76D-05 LinEq1: Iter= 7 NonCon= 68 RMS=1.32D-06 Max=1.18D-05 LinEq1: Iter= 8 NonCon= 25 RMS=1.93D-07 Max=2.35D-06 LinEq1: Iter= 9 NonCon= 2 RMS=3.28D-08 Max=4.25D-07 LinEq1: Iter= 10 NonCon= 0 RMS=5.45D-09 Max=4.33D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 93.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000548189 0.001489544 0.000481276 2 6 -0.000547597 -0.001488796 0.000482292 3 6 0.013597102 -0.003970340 0.008549881 4 6 0.001284840 -0.000071600 0.001197302 5 6 0.001287789 0.000070356 0.001196733 6 6 0.013593565 0.003968299 0.008547138 7 8 -0.000535128 0.000000331 0.003367661 8 6 -0.011463526 -0.001314969 -0.011683658 9 6 -0.011464028 0.001315450 -0.011685178 10 6 -0.003448779 -0.000248023 -0.001861838 11 8 0.000612320 0.000556443 0.000713847 12 6 -0.003447930 0.000248581 -0.001862543 13 8 0.000613270 -0.000555301 0.000714251 14 1 0.000331729 0.000105823 0.000507929 15 1 0.000331831 -0.000105804 0.000507911 16 1 -0.000084819 0.000026698 -0.000666667 17 1 -0.000614997 0.000117996 0.000731905 18 1 -0.000084238 -0.000026511 -0.000666091 19 1 -0.000614076 -0.000118189 0.000731340 20 1 0.001205052 -0.000361729 0.000862575 21 1 -0.000604511 0.000171619 -0.000514297 22 1 -0.000604515 -0.000171470 -0.000514307 23 1 0.001204835 0.000361590 0.000862538 ------------------------------------------------------------------- Cartesian Forces: Max 0.013597102 RMS 0.004087288 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: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26522 NET REACTION COORDINATE UP TO THIS POINT = 1.32620 # 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 2.362115 0.717904 -0.647424 2 6 0 2.361998 -0.718166 -0.647382 3 6 0 1.532631 -1.382169 0.196884 4 6 0 1.034804 -0.760995 1.450154 5 6 0 1.034849 0.761104 1.450072 6 6 0 1.532837 1.382099 0.196778 7 8 0 -2.015856 0.000057 0.294896 8 6 0 -0.306525 0.681976 -1.169798 9 6 0 -0.306570 -0.682004 -1.169780 10 6 0 -1.375621 1.138964 -0.235679 11 8 0 -1.818396 2.221020 0.107752 12 6 0 -1.375689 -1.138903 -0.235639 13 8 0 -1.818524 -2.220924 0.107822 14 1 0 0.193990 1.373689 -1.848758 15 1 0 0.193885 -1.373766 -1.848735 16 1 0 0.012437 -1.146808 1.711591 17 1 0 1.721841 -1.121335 2.269051 18 1 0 0.012485 1.147013 1.711376 19 1 0 1.721822 1.121493 2.269001 20 1 0 1.334894 -2.459954 0.084148 21 1 0 2.926999 -1.240170 -1.433483 22 1 0 2.927219 1.239767 -1.433544 23 1 0 1.335278 2.459907 0.083951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436070 0.000000 3 C 2.410644 1.357032 0.000000 4 C 2.889417 2.482527 1.484714 0.000000 5 C 2.482537 2.889443 2.532170 1.522099 0.000000 6 C 1.357031 2.410648 2.764268 2.532161 1.484713 7 O 4.535405 4.535344 3.809451 3.349679 3.349691 8 C 2.719522 3.058485 3.083992 3.278029 2.944361 9 C 3.058508 2.719460 2.395968 2.944415 3.278047 10 C 3.783847 4.193832 3.873132 3.501717 2.965620 11 O 4.506253 5.165727 4.921412 4.339954 3.474792 12 C 4.193862 3.783762 2.950353 2.965669 3.501763 13 O 5.165738 4.506150 3.455674 3.474872 4.340031 14 H 2.563985 3.243365 3.683933 4.018291 3.458986 15 H 3.243370 2.563937 2.444763 3.459089 4.018335 16 H 3.816161 3.356922 2.158870 1.123581 2.180332 17 H 3.506933 3.012960 2.097071 1.128032 2.164778 18 H 3.356908 3.816129 3.316819 2.180336 1.123581 19 H 3.013038 3.507059 3.255424 2.164778 1.128032 20 H 3.418941 2.150326 1.101558 2.200566 3.511551 21 H 2.184269 1.099849 2.150005 3.482151 3.987507 22 H 1.099849 2.184268 3.387879 3.987480 3.482158 23 H 2.150320 3.418939 3.848798 3.511553 2.200562 6 7 8 9 10 6 C 0.000000 7 O 3.809579 0.000000 8 C 2.396029 2.352054 0.000000 9 C 3.084059 2.352051 1.363980 0.000000 10 C 2.950468 1.410149 1.491437 2.308970 0.000000 11 O 3.455789 2.237563 2.507298 3.513581 1.218539 12 C 3.873237 1.410146 2.308975 1.491440 2.277867 13 O 4.921516 2.237565 3.513586 2.507299 3.406319 14 H 2.444749 3.371282 1.090857 2.222036 2.262919 15 H 3.683980 3.371276 2.222035 1.090857 3.373294 16 H 3.316873 2.726958 3.427622 2.936002 3.308069 17 H 3.255337 4.373236 4.380854 4.016593 4.580054 18 H 2.158875 2.726919 2.935845 3.427558 2.391218 19 H 2.097079 4.373208 4.016554 4.380889 3.983451 20 H 3.848797 4.162163 3.760101 2.725407 4.516790 21 H 3.387880 5.381196 3.770922 3.291968 5.060390 22 H 2.150002 5.381299 3.292080 3.770963 4.467603 23 H 1.101558 4.162387 2.725517 3.760201 3.032495 11 12 13 14 15 11 O 0.000000 12 C 3.406316 0.000000 13 O 4.441944 1.218539 0.000000 14 H 2.931825 3.373302 4.560665 0.000000 15 H 4.560658 2.262919 2.931823 2.747455 0.000000 16 H 4.155299 2.391372 2.660493 4.365999 3.572163 17 H 5.326896 3.983525 4.291176 5.051319 4.399378 18 H 2.660305 3.308067 4.155356 3.571957 4.365961 19 H 4.291048 4.580086 5.326960 4.399297 5.051401 20 H 5.644050 3.032276 3.162553 4.442364 2.493539 21 H 6.072397 4.467461 5.085026 3.804477 2.767705 22 H 5.085205 5.060441 6.072419 2.767829 3.804477 23 H 3.162798 4.516959 5.644220 2.493546 4.442420 16 17 18 19 20 16 H 0.000000 17 H 1.798186 0.000000 18 H 2.293821 2.894530 0.000000 19 H 2.894458 2.242828 1.798174 0.000000 20 H 2.474230 2.591415 4.172151 4.213082 0.000000 21 H 4.288925 3.895546 4.907460 4.553931 2.515129 22 H 4.907501 4.553784 4.288916 3.895615 4.304279 23 H 4.172231 4.213002 2.474265 2.591373 4.919860 21 22 23 21 H 0.000000 22 H 2.479936 0.000000 23 H 4.304270 2.515116 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2001138 0.8623060 0.6667551 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 468.5288342393 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.639858162519E-01 A.U. after 13 cycles Convg = 0.2476D-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=2.59D-01 Max=3.95D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.92D-02 Max=4.08D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.90D-03 Max=8.05D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.18D-03 Max=1.84D-02 LinEq1: Iter= 4 NonCon= 72 RMS=2.74D-04 Max=2.55D-03 LinEq1: Iter= 5 NonCon= 72 RMS=4.77D-05 Max=4.32D-04 LinEq1: Iter= 6 NonCon= 72 RMS=7.43D-06 Max=7.66D-05 LinEq1: Iter= 7 NonCon= 66 RMS=1.18D-06 Max=1.13D-05 LinEq1: Iter= 8 NonCon= 21 RMS=1.75D-07 Max=2.28D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.96D-08 Max=3.86D-07 LinEq1: Iter= 10 NonCon= 0 RMS=4.78D-09 Max=4.18D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 92.55 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 -0.000359171 0.001049612 0.000265086 2 6 -0.000358530 -0.001048949 0.000266102 3 6 0.012480548 -0.003386768 0.007953472 4 6 0.001559471 -0.000072730 0.001479282 5 6 0.001562203 0.000071612 0.001478881 6 6 0.012477854 0.003385111 0.007951317 7 8 -0.000366313 0.000000256 0.003342794 8 6 -0.010595195 -0.000885323 -0.010707598 9 6 -0.010595307 0.000885783 -0.010708502 10 6 -0.003751447 -0.000238018 -0.002324390 11 8 0.000559161 0.000521458 0.000796274 12 6 -0.003750847 0.000238511 -0.002325067 13 8 0.000560051 -0.000520527 0.000796710 14 1 0.000140165 0.000076361 0.000304850 15 1 0.000140246 -0.000076338 0.000304830 16 1 -0.000062857 0.000047225 -0.000666191 17 1 -0.000617472 0.000085164 0.000728811 18 1 -0.000062346 -0.000047061 -0.000665679 19 1 -0.000616646 -0.000085334 0.000728342 20 1 0.001332928 -0.000362024 0.000925977 21 1 -0.000504582 0.000135408 -0.000425589 22 1 -0.000504623 -0.000135293 -0.000425642 23 1 0.001332709 0.000361864 0.000925927 ------------------------------------------------------------------- Cartesian Forces: Max 0.012480548 RMS 0.003788549 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: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26524 NET REACTION COORDINATE UP TO THIS POINT = 1.59144 # 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 2.361676 0.719171 -0.647128 2 6 0 2.361560 -0.719433 -0.647084 3 6 0 1.547909 -1.386075 0.206554 4 6 0 1.036918 -0.761043 1.452147 5 6 0 1.036966 0.761152 1.452065 6 6 0 1.548112 1.386003 0.206445 7 8 0 -2.016150 0.000057 0.298016 8 6 0 -0.319544 0.680729 -1.182725 9 6 0 -0.319589 -0.680756 -1.182707 10 6 0 -1.380503 1.138684 -0.238840 11 8 0 -1.817916 2.221501 0.108536 12 6 0 -1.380570 -1.138622 -0.238801 13 8 0 -1.818044 -2.221404 0.108606 14 1 0 0.195984 1.375920 -1.846414 15 1 0 0.195881 -1.375997 -1.846390 16 1 0 0.011172 -1.146095 1.701833 17 1 0 1.713125 -1.120525 2.280404 18 1 0 0.011228 1.146302 1.701625 19 1 0 1.713117 1.120680 2.280348 20 1 0 1.355560 -2.465293 0.098333 21 1 0 2.920294 -1.238547 -1.439626 22 1 0 2.920513 1.238145 -1.439688 23 1 0 1.355941 2.465244 0.098135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438604 0.000000 3 C 2.413100 1.354673 0.000000 4 C 2.890151 2.482575 1.484345 0.000000 5 C 2.482585 2.890174 2.534352 1.522195 0.000000 6 C 1.354672 2.413103 2.772078 2.534344 1.484344 7 O 4.536054 4.535993 3.825212 3.351495 3.351509 8 C 2.734462 3.071755 3.112740 3.295640 2.964575 9 C 3.071778 2.734401 2.432092 2.964627 3.295658 10 C 3.787689 4.197891 3.892091 3.508892 2.974197 11 O 4.505220 5.166050 4.934874 4.341766 3.476786 12 C 4.197920 3.787605 2.972467 2.974243 3.508938 13 O 5.166060 4.505116 3.469439 3.476861 4.341843 14 H 2.561215 3.243241 3.697430 4.019239 3.459068 15 H 3.243244 2.561167 2.458183 3.459171 4.019283 16 H 3.810735 3.350191 2.157547 1.123727 2.179961 17 H 3.517889 3.025150 2.097301 1.128049 2.164266 18 H 3.350177 3.810704 3.318066 2.179965 1.123726 19 H 3.025219 3.518004 3.257566 2.164266 1.128049 20 H 3.421812 2.148421 1.101554 2.199731 3.513409 21 H 2.184666 1.099902 2.148281 3.483886 3.988432 22 H 1.099902 2.184665 3.388316 3.988408 3.483892 23 H 2.148415 3.421811 3.857624 3.513411 2.199727 6 7 8 9 10 6 C 0.000000 7 O 3.825336 0.000000 8 C 2.432148 2.352526 0.000000 9 C 3.112803 2.352524 1.361484 0.000000 10 C 2.972580 1.410224 1.492070 2.307982 0.000000 11 O 3.469552 2.238305 2.507279 3.512176 1.218398 12 C 3.892191 1.410222 2.307987 1.492073 2.277306 13 O 4.934974 2.238306 3.512181 2.507280 3.406223 14 H 2.458166 3.374184 1.090662 2.221764 2.264042 15 H 3.697473 3.374180 2.221764 1.090662 3.375325 16 H 3.318115 2.719265 3.430355 2.940496 3.305024 17 H 3.257487 4.369561 4.401082 4.039612 4.584883 18 H 2.157553 2.719238 2.940347 3.430299 2.387965 19 H 2.097307 4.369539 4.039572 4.401115 3.989626 20 H 3.857622 4.181658 3.787418 2.762565 4.537442 21 H 3.388317 5.377920 3.774409 3.297571 5.058652 22 H 2.148278 5.378022 3.297683 3.774451 4.466616 23 H 1.101555 4.181878 2.762671 3.787516 3.059647 11 12 13 14 15 11 O 0.000000 12 C 3.406220 0.000000 13 O 4.442905 1.218398 0.000000 14 H 2.931318 3.375331 4.562801 0.000000 15 H 4.562795 2.264042 2.931316 2.751917 0.000000 16 H 4.150284 2.388109 2.653431 4.357152 3.560458 17 H 5.324885 3.989696 4.289266 5.056143 4.404286 18 H 2.653253 3.305032 4.150348 3.560258 4.357121 19 H 4.289145 4.584917 5.324950 4.404202 5.056221 20 H 5.660132 3.059432 3.182978 4.458876 2.512643 21 H 6.067896 4.466474 5.080834 3.797733 2.758038 22 H 5.081013 5.058702 6.067917 2.758163 3.797732 23 H 3.183220 4.537606 5.660297 2.512648 4.458930 16 17 18 19 20 16 H 0.000000 17 H 1.797788 0.000000 18 H 2.292397 2.893086 0.000000 19 H 2.893020 2.241206 1.797777 0.000000 20 H 2.473637 2.587990 4.173895 4.212867 0.000000 21 H 4.282557 3.912775 4.900778 4.567431 2.513685 22 H 4.900818 4.567297 4.282549 3.912834 4.304654 23 H 4.173970 4.212793 2.473670 2.587948 4.930538 21 22 23 21 H 0.000000 22 H 2.476692 0.000000 23 H 4.304645 2.513674 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1961067 0.8583150 0.6649575 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 468.0710011027 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.664102608789E-01 A.U. after 13 cycles Convg = 0.2535D-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=2.58D-01 Max=3.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.88D-02 Max=4.07D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.66D-03 Max=7.73D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.16D-03 Max=1.59D-02 LinEq1: Iter= 4 NonCon= 72 RMS=2.27D-04 Max=2.47D-03 LinEq1: Iter= 5 NonCon= 72 RMS=4.20D-05 Max=3.69D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.70D-06 Max=7.45D-05 LinEq1: Iter= 7 NonCon= 66 RMS=1.07D-06 Max=9.95D-06 LinEq1: Iter= 8 NonCon= 21 RMS=1.63D-07 Max=2.25D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.73D-08 Max=3.46D-07 LinEq1: Iter= 10 NonCon= 0 RMS=4.24D-09 Max=3.81D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 91.51 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000232075 0.000730630 0.000109818 2 6 -0.000231426 -0.000730037 0.000110810 3 6 0.011284265 -0.002769656 0.007249460 4 6 0.001761465 -0.000064156 0.001666889 5 6 0.001764000 0.000063167 0.001666683 6 6 0.011282257 0.002768320 0.007247809 7 8 -0.000233795 0.000000202 0.003117846 8 6 -0.009639769 -0.000602992 -0.009604509 9 6 -0.009639635 0.000603418 -0.009604974 10 6 -0.003863301 -0.000205730 -0.002590640 11 8 0.000454331 0.000454116 0.000813592 12 6 -0.003862848 0.000206157 -0.002591199 13 8 0.000455147 -0.000453370 0.000814020 14 1 -0.000008299 0.000050605 0.000139106 15 1 -0.000008219 -0.000050582 0.000139104 16 1 -0.000032480 0.000060828 -0.000634365 17 1 -0.000585833 0.000053412 0.000689256 18 1 -0.000032036 -0.000060682 -0.000633909 19 1 -0.000585092 -0.000053569 0.000688883 20 1 0.001381898 -0.000331585 0.000941836 21 1 -0.000405081 0.000100683 -0.000338606 22 1 -0.000405156 -0.000100598 -0.000338693 23 1 0.001381682 0.000331420 0.000941782 ------------------------------------------------------------------- Cartesian Forces: Max 0.011284265 RMS 0.003454194 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: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26526 NET REACTION COORDINATE UP TO THIS POINT = 1.85670 # 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 2.361375 0.720140 -0.647011 2 6 0 2.361260 -0.720401 -0.646966 3 6 0 1.562966 -1.389525 0.216174 4 6 0 1.039480 -0.761078 1.454529 5 6 0 1.039532 0.761185 1.454446 6 6 0 1.563167 1.389451 0.216063 7 8 0 -2.016369 0.000058 0.301125 8 6 0 -0.332456 0.679769 -1.195375 9 6 0 -0.332501 -0.679795 -1.195358 10 6 0 -1.385888 1.138420 -0.242549 11 8 0 -1.817525 2.221954 0.109384 12 6 0 -1.385955 -1.138358 -0.242511 13 8 0 -1.817652 -2.221858 0.109455 14 1 0 0.195810 1.377611 -1.845900 15 1 0 0.195707 -1.377688 -1.845876 16 1 0 0.010259 -1.145182 1.691851 17 1 0 1.704336 -1.120119 2.292057 18 1 0 0.010322 1.145391 1.691650 19 1 0 1.704339 1.120271 2.291994 20 1 0 1.378440 -2.470701 0.113814 21 1 0 2.914455 -1.237255 -1.444919 22 1 0 2.914673 1.236855 -1.444983 23 1 0 1.378818 2.470649 0.113616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440541 0.000000 3 C 2.415208 1.352779 0.000000 4 C 2.891000 2.482949 1.484084 0.000000 5 C 2.482957 2.891019 2.536307 1.522263 0.000000 6 C 1.352778 2.415211 2.778976 2.536301 1.484084 7 O 4.536752 4.536692 3.840546 3.353787 3.353804 8 C 2.749375 3.085018 3.141190 3.313645 2.985052 9 C 3.085040 2.749315 2.467577 2.985104 3.313664 10 C 3.792167 4.202367 3.911096 3.517184 2.984085 11 O 4.504529 5.166407 4.947919 4.344005 3.479341 12 C 4.202394 3.792083 2.994931 2.984128 3.517232 13 O 5.166416 4.504426 3.483209 3.479412 4.344082 14 H 2.561108 3.244730 3.711914 4.022263 3.461811 15 H 3.244731 2.561061 2.474184 3.461912 4.022306 16 H 3.804924 3.343308 2.155975 1.123901 2.179449 17 H 3.529358 3.037956 2.098060 1.128006 2.163992 18 H 3.343295 3.804893 3.318664 2.179453 1.123901 19 H 3.038017 3.529462 3.260076 2.163992 1.128006 20 H 3.424395 2.146689 1.101576 2.198914 3.515287 21 H 2.184937 1.099951 2.146844 3.485552 3.989413 22 H 1.099951 2.184936 3.388868 3.989392 3.485557 23 H 2.146684 3.424394 3.865925 3.515289 2.198911 6 7 8 9 10 6 C 0.000000 7 O 3.840668 0.000000 8 C 2.467629 2.353101 0.000000 9 C 3.141249 2.353099 1.359564 0.000000 10 C 2.995041 1.410304 1.492635 2.307245 0.000000 11 O 3.483320 2.239002 2.507222 3.511097 1.218283 12 C 3.911193 1.410302 2.307248 1.492636 2.276778 13 O 4.948015 2.239003 3.511100 2.507223 3.406141 14 H 2.474165 3.376552 1.090519 2.221540 2.264887 15 H 3.711953 3.376549 2.221539 1.090519 3.376818 16 H 3.318710 2.711626 3.432780 2.944495 3.302419 17 H 3.260003 4.366034 4.421573 4.062592 4.590721 18 H 2.155980 2.711609 2.944353 3.432732 2.385493 19 H 2.098065 4.366017 4.062551 4.421604 3.996717 20 H 3.865922 4.202912 3.816622 2.801535 4.560073 21 H 3.388868 5.375188 3.778847 3.303902 5.057913 22 H 2.146841 5.375290 3.304012 3.778889 4.466583 23 H 1.101576 4.203127 2.801637 3.816717 3.089545 11 12 13 14 15 11 O 0.000000 12 C 3.406139 0.000000 13 O 4.443812 1.218283 0.000000 14 H 2.930796 3.376823 4.564386 0.000000 15 H 4.564381 2.264888 2.930795 2.755299 0.000000 16 H 4.145190 2.385627 2.646596 4.349091 3.550207 17 H 5.323253 3.996782 4.287422 5.063299 4.411892 18 H 2.646428 3.302435 4.145262 3.550012 4.349067 19 H 4.287309 4.590756 5.323319 4.411808 5.063372 20 H 5.677608 3.089335 3.205768 4.477567 2.536518 21 H 6.064126 4.466441 5.077240 3.793329 2.751741 22 H 5.077418 5.057962 6.064146 2.751866 3.793326 23 H 3.206006 4.560233 5.677769 2.536522 4.477618 16 17 18 19 20 16 H 0.000000 17 H 1.797435 0.000000 18 H 2.290573 2.891835 0.000000 19 H 2.891774 2.240390 1.797425 0.000000 20 H 2.473686 2.583606 4.175815 4.212572 0.000000 21 H 4.275764 3.929770 4.893777 4.581138 2.512047 22 H 4.893817 4.581016 4.275755 3.929821 4.305326 23 H 4.175885 4.212503 2.473718 2.583566 4.941351 21 22 23 21 H 0.000000 22 H 2.474110 0.000000 23 H 4.305319 2.512037 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1921080 0.8541426 0.6631020 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 467.5970778780 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.686245391321E-01 A.U. after 12 cycles Convg = 0.8264D-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=2.57D-01 Max=3.81D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.85D-02 Max=4.03D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.43D-03 Max=7.41D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.14D-03 Max=1.39D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.89D-04 Max=2.40D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.70D-05 Max=3.42D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.09D-06 Max=7.13D-05 LinEq1: Iter= 7 NonCon= 66 RMS=9.78D-07 Max=1.02D-05 LinEq1: Iter= 8 NonCon= 21 RMS=1.57D-07 Max=2.28D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.57D-08 Max=3.00D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.78D-09 Max=3.44D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 90.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000144583 0.000511732 0.000012304 2 6 -0.000143945 -0.000511203 0.000013244 3 6 0.010143300 -0.002209061 0.006547180 4 6 0.001904129 -0.000051552 0.001770805 5 6 0.001906475 0.000050691 0.001770785 6 6 0.010141823 0.002207978 0.006545937 7 8 -0.000164312 0.000000160 0.002757627 8 6 -0.008720024 -0.000421608 -0.008532770 9 6 -0.008719736 0.000421998 -0.008532930 10 6 -0.003818168 -0.000163542 -0.002673022 11 8 0.000309462 0.000372870 0.000776172 12 6 -0.003817810 0.000163909 -0.002673431 13 8 0.000310201 -0.000372282 0.000776575 14 1 -0.000113165 0.000030122 0.000015670 15 1 -0.000113087 -0.000030100 0.000015688 16 1 0.000001592 0.000066908 -0.000582320 17 1 -0.000531349 0.000028825 0.000630346 18 1 0.000001975 -0.000066777 -0.000581915 19 1 -0.000530688 -0.000028971 0.000630059 20 1 0.001367529 -0.000283272 0.000921040 21 1 -0.000318421 0.000071393 -0.000263961 22 1 -0.000318523 -0.000071332 -0.000264070 23 1 0.001367325 0.000283114 0.000920986 ------------------------------------------------------------------- Cartesian Forces: Max 0.010143300 RMS 0.003125846 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: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 2.12199 # 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 2.361186 0.720890 -0.647018 2 6 0 2.361072 -0.721150 -0.646972 3 6 0 1.577851 -1.392528 0.225742 4 6 0 1.042497 -0.761095 1.457261 5 6 0 1.042552 0.761200 1.457178 6 6 0 1.578050 1.392452 0.225629 7 8 0 -2.016573 0.000058 0.304089 8 6 0 -0.345305 0.679007 -1.207755 9 6 0 -0.345349 -0.679033 -1.207738 10 6 0 -1.391656 1.138187 -0.246652 11 8 0 -1.817280 2.222365 0.110253 12 6 0 -1.391722 -1.138124 -0.246614 13 8 0 -1.817407 -2.222268 0.110324 14 1 0 0.193802 1.378843 -1.846978 15 1 0 0.193701 -1.378920 -1.846955 16 1 0 0.009835 -1.144145 1.681906 17 1 0 1.695783 -1.120042 2.303770 18 1 0 0.009905 1.144356 1.681711 19 1 0 1.695796 1.120191 2.303701 20 1 0 1.402927 -2.475963 0.130240 21 1 0 2.909407 -1.236264 -1.449451 22 1 0 2.909623 1.235865 -1.449518 23 1 0 1.403301 2.475908 0.130040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442040 0.000000 3 C 2.416994 1.351227 0.000000 4 C 2.891922 2.483552 1.483897 0.000000 5 C 2.483559 2.891938 2.538016 1.522295 0.000000 6 C 1.351226 2.416996 2.784980 2.538011 1.483897 7 O 4.537508 4.537448 3.855556 3.356645 3.356665 8 C 2.764285 3.098288 3.169337 3.331995 3.005789 9 C 3.098309 2.764226 2.502526 3.005839 3.332014 10 C 3.797137 4.207179 3.930095 3.526427 2.995083 11 O 4.504161 5.166846 4.960615 4.346698 3.482506 12 C 4.207206 3.797054 3.017649 2.995123 3.526476 13 O 5.166854 4.504058 3.497079 3.482573 4.346776 14 H 2.563272 3.247622 3.727232 4.027110 3.466888 15 H 3.247621 2.563224 2.492414 3.466987 4.027152 16 H 3.798828 3.336303 2.154248 1.124093 2.178841 17 H 3.541037 3.051000 2.099133 1.127920 2.163909 18 H 3.336289 3.798798 3.318747 2.178845 1.124092 19 H 3.051054 3.541130 3.262757 2.163908 1.127920 20 H 3.426698 2.145104 1.101613 2.198106 3.517082 21 H 2.185154 1.099994 2.145631 3.487136 3.990427 22 H 1.099994 2.185153 3.389478 3.990409 3.487139 23 H 2.145100 3.426697 3.873555 3.517084 2.198103 6 7 8 9 10 6 C 0.000000 7 O 3.855675 0.000000 8 C 2.502576 2.353674 0.000000 9 C 3.169394 2.353673 1.358040 0.000000 10 C 3.017756 1.410381 1.493123 2.306672 0.000000 11 O 3.497189 2.239629 2.507152 3.510241 1.218187 12 C 3.930188 1.410380 2.306674 1.493125 2.276312 13 O 4.960708 2.239630 3.510244 2.507153 3.406076 14 H 2.492394 3.378446 1.090419 2.221298 2.265532 15 H 3.727268 3.378443 2.221298 1.090419 3.377892 16 H 3.318790 2.704424 3.435134 2.948309 3.300386 17 H 3.262692 4.362904 4.442231 4.085510 4.597448 18 H 2.154252 2.704418 2.948175 3.435094 2.383903 19 H 2.099137 4.362893 4.085470 4.442261 4.004621 20 H 3.873552 4.225386 3.847126 2.841762 4.584084 21 H 3.389477 5.372958 3.784155 3.310947 5.058052 22 H 2.145629 5.373059 3.311056 3.784195 4.467373 23 H 1.101613 4.225597 2.841861 3.847218 3.121407 11 12 13 14 15 11 O 0.000000 12 C 3.406074 0.000000 13 O 4.444633 1.218187 0.000000 14 H 2.930313 3.377895 4.565522 0.000000 15 H 4.565518 2.265532 2.930312 2.757763 0.000000 16 H 4.140269 2.384027 2.640270 4.341928 3.541438 17 H 5.322106 4.004682 4.285861 5.072385 4.421740 18 H 2.640112 3.300411 4.140348 3.541250 4.341910 19 H 4.285757 4.597485 5.322174 4.421655 5.072454 20 H 5.696001 3.121201 3.230373 4.497878 2.564182 21 H 6.061053 4.467232 5.074236 3.790953 2.748349 22 H 5.074414 5.058099 6.061072 2.748473 3.790948 23 H 3.230607 4.584240 5.696157 2.564185 4.497927 16 17 18 19 20 16 H 0.000000 17 H 1.797142 0.000000 18 H 2.288501 2.890785 0.000000 19 H 2.890729 2.240233 1.797132 0.000000 20 H 2.474291 2.578472 4.177833 4.212129 0.000000 21 H 4.268654 3.946272 4.886578 4.594767 2.510330 22 H 4.886617 4.594657 4.268645 3.946316 4.306209 23 H 4.177897 4.212066 2.474321 2.578434 4.951872 21 22 23 21 H 0.000000 22 H 2.472129 0.000000 23 H 4.306202 2.510322 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1881567 0.8498046 0.6611897 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 467.1109058220 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.706348843168E-01 A.U. after 12 cycles Convg = 0.6585D-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=2.56D-01 Max=3.75D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.82D-02 Max=3.95D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.23D-03 Max=7.10D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.12D-03 Max=1.23D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.76D-04 Max=2.33D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.24D-05 Max=3.29D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.58D-06 Max=6.75D-05 LinEq1: Iter= 7 NonCon= 66 RMS=9.21D-07 Max=1.07D-05 LinEq1: Iter= 8 NonCon= 21 RMS=1.56D-07 Max=2.32D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.42D-08 Max=2.48D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=3.07D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 89.89 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000078587 0.000364972 -0.000034782 2 6 -0.000077963 -0.000364507 -0.000033908 3 6 0.009110443 -0.001740522 0.005893522 4 6 0.002005498 -0.000039605 0.001811334 5 6 0.002007648 0.000038867 0.001811470 6 6 0.009109376 0.001739635 0.005892603 7 8 -0.000162033 0.000000128 0.002326979 8 6 -0.007884531 -0.000302955 -0.007562286 9 6 -0.007884193 0.000303312 -0.007562271 10 6 -0.003660657 -0.000120958 -0.002614226 11 8 0.000140238 0.000290338 0.000699811 12 6 -0.003660349 0.000121274 -0.002614476 13 8 0.000140897 -0.000289884 0.000700172 14 1 -0.000184017 0.000014831 -0.000072275 15 1 -0.000183938 -0.000014809 -0.000072239 16 1 0.000035513 0.000066911 -0.000520067 17 1 -0.000464764 0.000012727 0.000565037 18 1 0.000035840 -0.000066793 -0.000519707 19 1 -0.000464177 -0.000012862 0.000564823 20 1 0.001309451 -0.000228812 0.000875134 21 1 -0.000249419 0.000049049 -0.000204807 22 1 -0.000249539 -0.000049006 -0.000204926 23 1 0.001309262 0.000228669 0.000875084 ------------------------------------------------------------------- Cartesian Forces: Max 0.009110443 RMS 0.002821716 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: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 2.38729 # 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 2.361101 0.721480 -0.647093 2 6 0 2.360988 -0.721740 -0.647046 3 6 0 1.592611 -1.395124 0.235264 4 6 0 1.045982 -0.761094 1.460308 5 6 0 1.046041 0.761199 1.460226 6 6 0 1.592808 1.395048 0.235150 7 8 0 -2.016835 0.000058 0.306798 8 6 0 -0.358134 0.678385 -1.219891 9 6 0 -0.358178 -0.678411 -1.219874 10 6 0 -1.397689 1.137991 -0.251002 11 8 0 -1.817235 2.222721 0.111100 12 6 0 -1.397755 -1.137928 -0.250964 13 8 0 -1.817360 -2.222623 0.111172 14 1 0 0.190217 1.379693 -1.849455 15 1 0 0.190117 -1.379769 -1.849431 16 1 0 0.010010 -1.143054 1.672207 17 1 0 1.687719 -1.120199 2.315390 18 1 0 0.010088 1.143267 1.672019 19 1 0 1.687743 1.120345 2.315317 20 1 0 1.428481 -2.480928 0.147282 21 1 0 2.905016 -1.235521 -1.453350 22 1 0 2.905229 1.235123 -1.453419 23 1 0 1.428851 2.480871 0.147082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443220 0.000000 3 C 2.418501 1.349934 0.000000 4 C 2.892872 2.484297 1.483756 0.000000 5 C 2.484302 2.892885 2.539488 1.522293 0.000000 6 C 1.349933 2.418503 2.790172 2.539484 1.483755 7 O 4.538357 4.538298 3.870368 3.360177 3.360200 8 C 2.779243 3.111612 3.197237 3.350688 3.026812 9 C 3.111631 2.779186 2.537061 3.026859 3.350708 10 C 3.802483 4.212257 3.949054 3.536472 3.007007 11 O 4.504117 5.167415 4.973054 4.349888 3.486335 12 C 4.212282 3.802400 3.040535 3.007043 3.536523 13 O 5.167422 4.504014 3.511133 3.486397 4.349966 14 H 2.567422 3.251777 3.743311 4.033588 3.474041 15 H 3.251774 2.567375 2.512603 3.474138 4.033631 16 H 3.792529 3.329195 2.152434 1.124292 2.178182 17 H 3.552680 3.063998 2.100370 1.127807 2.163958 18 H 3.329181 3.792498 3.318445 2.178185 1.124291 19 H 3.064046 3.552763 3.265465 2.163958 1.127807 20 H 3.428737 2.143659 1.101658 2.197310 3.518731 21 H 2.185349 1.100030 2.144598 3.488624 3.991442 22 H 1.100030 2.185348 3.390106 3.991427 3.488626 23 H 2.143655 3.428736 3.880455 3.518734 2.197308 6 7 8 9 10 6 C 0.000000 7 O 3.870485 0.000000 8 C 2.537110 2.354187 0.000000 9 C 3.197291 2.354186 1.356796 0.000000 10 C 3.040641 1.410452 1.493540 2.306212 0.000000 11 O 3.511242 2.240171 2.507087 3.509545 1.218103 12 C 3.949145 1.410451 2.306215 1.493541 2.275920 13 O 4.973144 2.240172 3.509547 2.507088 3.406027 14 H 2.512584 3.379926 1.090354 2.221013 2.266036 15 H 3.743344 3.379924 2.221013 1.090354 3.378642 16 H 3.318485 2.697990 3.437645 2.952218 3.299018 17 H 3.265405 4.360406 4.463030 4.108402 4.604947 18 H 2.152438 2.697994 2.952092 3.437612 2.383248 19 H 2.100373 4.360401 4.108362 4.463058 4.013252 20 H 3.880453 4.248640 3.878456 2.882765 4.608953 21 H 3.390105 5.371164 3.790210 3.318632 5.058901 22 H 2.144596 5.371263 3.318740 3.790248 4.468820 23 H 1.101658 4.248847 2.882861 3.878544 3.154541 11 12 13 14 15 11 O 0.000000 12 C 3.406026 0.000000 13 O 4.445344 1.218102 0.000000 14 H 2.929903 3.378645 4.566301 0.000000 15 H 4.566298 2.266036 2.929903 2.759462 0.000000 16 H 4.135737 2.383363 2.634688 4.335762 3.534177 17 H 5.321533 4.013308 4.284799 5.083100 4.433500 18 H 2.634539 3.299051 4.135823 3.533995 4.335750 19 H 4.284702 4.604986 5.321602 4.433415 5.083166 20 H 5.714919 3.154340 3.256303 4.519365 2.594794 21 H 6.058597 4.468680 5.071779 3.790301 2.747429 22 H 5.071956 5.058947 6.058614 2.747552 3.790293 23 H 3.256534 4.609105 5.715071 2.594797 4.519410 16 17 18 19 20 16 H 0.000000 17 H 1.796918 0.000000 18 H 2.286321 2.889923 0.000000 19 H 2.889871 2.240545 1.796910 0.000000 20 H 2.475351 2.572835 4.179887 4.211504 0.000000 21 H 4.261305 3.962135 4.879260 4.608114 2.508629 22 H 4.879299 4.608014 4.261296 3.962173 4.307211 23 H 4.179946 4.211446 2.475380 2.572799 4.961799 21 22 23 21 H 0.000000 22 H 2.470644 0.000000 23 H 4.307205 2.508622 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1842743 0.8453087 0.6592160 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 466.6144303290 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.724556881647E-01 A.U. after 12 cycles Convg = 0.4538D-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=2.56D-01 Max=3.70D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.80D-02 Max=3.86D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.05D-03 Max=6.80D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.10D-03 Max=1.14D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.74D-04 Max=2.27D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.80D-05 Max=3.19D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.15D-06 Max=6.33D-05 LinEq1: Iter= 7 NonCon= 66 RMS=9.00D-07 Max=1.11D-05 LinEq1: Iter= 8 NonCon= 21 RMS=1.58D-07 Max=2.28D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.25D-08 Max=1.99D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.97D-09 Max=2.65D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 89.26 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 -0.000022842 0.000267042 -0.000041060 2 6 -0.000022241 -0.000266640 -0.000040270 3 6 0.008196242 -0.001366775 0.005302404 4 6 0.002080700 -0.000030679 0.001809209 5 6 0.002082648 0.000030056 0.001809462 6 6 0.008195473 0.001366036 0.005301733 7 8 -0.000215482 0.000000107 0.001880140 8 6 -0.007144522 -0.000222601 -0.006712281 9 6 -0.007144162 0.000222925 -0.006712152 10 6 -0.003435369 -0.000083756 -0.002465128 11 8 -0.000037000 0.000213790 0.000600563 12 6 -0.003435097 0.000084025 -0.002465259 13 8 -0.000036412 -0.000213438 0.000600889 14 1 -0.000231554 0.000004136 -0.000134565 15 1 -0.000231478 -0.000004116 -0.000134516 16 1 0.000066722 0.000063126 -0.000455207 17 1 -0.000394450 0.000003527 0.000501266 18 1 0.000067001 -0.000063019 -0.000454889 19 1 -0.000393931 -0.000003651 0.000501111 20 1 0.001225650 -0.000176339 0.000814336 21 1 -0.000197620 0.000033343 -0.000159975 22 1 -0.000197753 -0.000033312 -0.000160098 23 1 0.001225479 0.000176214 0.000814290 ------------------------------------------------------------------- Cartesian Forces: Max 0.008196242 RMS 0.002548184 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: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 2.65260 # 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 2.361124 0.721953 -0.647178 2 6 0 2.361013 -0.722211 -0.647128 3 6 0 1.607280 -1.397367 0.244741 4 6 0 1.049960 -0.761081 1.463645 5 6 0 1.050022 0.761185 1.463563 6 6 0 1.607476 1.397289 0.244627 7 8 0 -2.017230 0.000058 0.309172 8 6 0 -0.370983 0.677867 -1.231819 9 6 0 -0.371026 -0.677892 -1.231802 10 6 0 -1.403893 1.137834 -0.255477 11 8 0 -1.817432 2.223015 0.111888 12 6 0 -1.403958 -1.137770 -0.255440 13 8 0 -1.817557 -2.222917 0.111960 14 1 0 0.185220 1.380230 -1.853201 15 1 0 0.185123 -1.380306 -1.853175 16 1 0 0.010867 -1.141958 1.662911 17 1 0 1.680340 -1.120507 2.326829 18 1 0 0.010951 1.142174 1.662729 19 1 0 1.680374 1.120650 2.326752 20 1 0 1.454655 -2.485506 0.164659 21 1 0 2.901138 -1.234966 -1.456744 22 1 0 2.901348 1.234568 -1.456816 23 1 0 1.455023 2.485445 0.164457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444164 0.000000 3 C 2.419776 1.348844 0.000000 4 C 2.893806 2.485102 1.483641 0.000000 5 C 2.485107 2.893817 2.540749 1.522265 0.000000 6 C 1.348844 2.419778 2.794656 2.540746 1.483641 7 O 4.539352 4.539294 3.885102 3.364490 3.364516 8 C 2.794308 3.125041 3.224958 3.369744 3.048161 9 C 3.125059 2.794251 2.571287 3.048205 3.369765 10 C 3.808115 4.217543 3.967949 3.547203 3.019712 11 O 4.504410 5.168159 4.985325 4.353621 3.490884 12 C 4.217567 3.808033 3.063515 3.019745 3.547255 13 O 5.168165 4.504307 3.525432 3.490941 4.353700 14 H 2.573399 3.257137 3.760141 4.041590 3.483106 15 H 3.257131 2.573351 2.534576 3.483200 4.041632 16 H 3.786078 3.321996 2.150575 1.124495 2.177507 17 H 3.564104 3.076747 2.101684 1.127676 2.164091 18 H 3.321983 3.786048 3.317864 2.177510 1.124495 19 H 3.076790 3.564179 3.268106 2.164090 1.127676 20 H 3.430532 2.142356 1.101705 2.196539 3.520210 21 H 2.185530 1.100059 2.143710 3.490000 3.992423 22 H 1.100059 2.185530 3.390721 3.992411 3.490002 23 H 2.142353 3.430532 3.886625 3.520212 2.196537 6 7 8 9 10 6 C 0.000000 7 O 3.885217 0.000000 8 C 2.571334 2.354614 0.000000 9 C 3.225010 2.354613 1.355760 0.000000 10 C 3.063619 1.410512 1.493893 2.305837 0.000000 11 O 3.525541 2.240620 2.507040 3.508968 1.218028 12 C 3.968038 1.410511 2.305839 1.493894 2.275603 13 O 4.985413 2.240620 3.508970 2.507040 3.405991 14 H 2.534558 3.381053 1.090317 2.220679 2.266442 15 H 3.760172 3.381051 2.220679 1.090317 3.379147 16 H 3.317901 2.692580 3.440500 2.956444 3.298364 17 H 3.268053 4.358741 4.483977 4.131327 4.613122 18 H 2.150579 2.692595 2.956327 3.440474 2.383552 19 H 2.101687 4.358741 4.131289 4.484005 4.022549 20 H 3.886623 4.272341 3.910247 2.924154 4.634263 21 H 3.390721 5.369737 3.796880 3.326858 5.060287 22 H 2.143709 5.369835 3.326964 3.796915 4.470757 23 H 1.101705 4.272543 2.924247 3.910332 3.188385 11 12 13 14 15 11 O 0.000000 12 C 3.405990 0.000000 13 O 4.445932 1.218028 0.000000 14 H 2.929587 3.379150 4.566798 0.000000 15 H 4.566796 2.266442 2.929587 2.760536 0.000000 16 H 4.131754 2.383656 2.630029 4.330690 3.528461 17 H 5.321608 4.022599 4.284417 5.095264 4.446977 18 H 2.629889 3.298406 4.131847 3.528287 4.330684 19 H 4.284329 4.613163 5.321678 4.446894 5.095326 20 H 5.734066 3.188188 3.283155 4.541711 2.627705 21 H 6.056661 4.470618 5.069809 3.791126 2.748640 22 H 5.069985 5.060331 6.056676 2.748761 3.791114 23 H 3.283382 4.634412 5.734214 2.627707 4.541753 16 17 18 19 20 16 H 0.000000 17 H 1.796771 0.000000 18 H 2.284132 2.889223 0.000000 19 H 2.889175 2.241157 1.796764 0.000000 20 H 2.476773 2.566931 4.181932 4.210695 0.000000 21 H 4.253771 3.977294 4.871866 4.621042 2.507011 22 H 4.871905 4.620953 4.253762 3.977328 4.308253 23 H 4.181986 4.210642 2.476800 2.566898 4.970951 21 22 23 21 H 0.000000 22 H 2.469534 0.000000 23 H 4.308248 2.507006 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1804710 0.8406584 0.6571742 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 466.1084063748 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.741047071747E-01 A.U. after 12 cycles Convg = 0.4672D-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=2.55D-01 Max=3.66D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.78D-02 Max=3.75D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.88D-03 Max=6.51D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.08D-03 Max=1.09D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.71D-04 Max=2.21D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.71D-05 Max=3.08D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.76D-06 Max=5.88D-05 LinEq1: Iter= 7 NonCon= 64 RMS=9.11D-07 Max=1.13D-05 LinEq1: Iter= 8 NonCon= 19 RMS=1.59D-07 Max=2.15D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.08D-08 Max=1.76D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=2.18D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 88.73 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028765 0.000201211 -0.000017457 2 6 0.000029337 -0.000200868 -0.000016760 3 6 0.007392764 -0.001075283 0.004773443 4 6 0.002138918 -0.000025062 0.001781179 5 6 0.002140665 0.000024541 0.001781509 6 6 0.007392209 0.001074655 0.004772952 7 8 -0.000305632 0.000000092 0.001456284 8 6 -0.006495310 -0.000166231 -0.005978130 9 6 -0.006494963 0.000166522 -0.005977943 10 6 -0.003179848 -0.000054418 -0.002270623 11 8 -0.000208117 0.000146884 0.000491858 12 6 -0.003179602 0.000054648 -0.002270665 13 8 -0.000207599 -0.000146612 0.000492149 14 1 -0.000263963 -0.000002713 -0.000179427 15 1 -0.000263890 0.000002733 -0.000179372 16 1 0.000093843 0.000057656 -0.000392591 17 1 -0.000325954 -0.000001206 0.000442964 18 1 0.000094079 -0.000057560 -0.000392310 19 1 -0.000325499 0.000001093 0.000442856 20 1 0.001129891 -0.000130187 0.000746624 21 1 -0.000159848 0.000022986 -0.000126502 22 1 -0.000159987 -0.000022963 -0.000126622 23 1 0.001129741 0.000130080 0.000746584 ------------------------------------------------------------------- Cartesian Forces: Max 0.007392764 RMS 0.002306135 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: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 2.91791 # 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 2.361269 0.722336 -0.647216 2 6 0 2.361159 -0.722594 -0.647166 3 6 0 1.621874 -1.399307 0.254168 4 6 0 1.054455 -0.761060 1.467253 5 6 0 1.054521 0.761163 1.467172 6 6 0 1.622069 1.399228 0.254053 7 8 0 -2.017821 0.000058 0.311164 8 6 0 -0.383876 0.677430 -1.243568 9 6 0 -0.383919 -0.677454 -1.243551 10 6 0 -1.410194 1.137710 -0.259990 11 8 0 -1.817905 2.223245 0.112587 12 6 0 -1.410259 -1.137646 -0.259953 13 8 0 -1.818029 -2.223146 0.112659 14 1 0 0.178910 1.380515 -1.858138 15 1 0 0.178814 -1.380591 -1.858111 16 1 0 0.012457 -1.140884 1.654129 17 1 0 1.673786 -1.120906 2.338039 18 1 0 0.012548 1.141101 1.653953 19 1 0 1.673830 1.121046 2.337959 20 1 0 1.481099 -2.489649 0.182134 21 1 0 2.897646 -1.234544 -1.459737 22 1 0 2.897852 1.234146 -1.459812 23 1 0 1.481463 2.489586 0.181931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444930 0.000000 3 C 2.420861 1.347919 0.000000 4 C 2.894686 2.485904 1.483542 0.000000 5 C 2.485908 2.894695 2.541829 1.522222 0.000000 6 C 1.347919 2.420862 2.798534 2.541826 1.483542 7 O 4.540551 4.540494 3.899852 3.369677 3.369706 8 C 2.809533 3.138627 3.252550 3.389189 3.069872 9 C 3.138644 2.809477 2.605271 3.069913 3.389210 10 C 3.813977 4.223001 3.986760 3.558538 3.033101 11 O 4.505055 5.169116 4.997499 4.357940 3.496200 12 C 4.223024 3.813895 3.086522 3.033129 3.558592 13 O 5.169121 4.504953 3.540009 3.496253 4.358021 14 H 2.581129 3.263699 3.777750 4.051068 3.493992 15 H 3.263691 2.581081 2.558221 3.494083 4.051109 16 H 3.779510 3.314713 2.148696 1.124700 2.176840 17 H 3.575182 3.089107 2.103027 1.127532 2.164273 18 H 3.314700 3.779481 3.317077 2.176843 1.124699 19 H 3.089145 3.575248 3.270636 2.164273 1.127532 20 H 3.432108 2.141197 1.101749 2.195809 3.521515 21 H 2.185696 1.100083 2.142944 3.491247 3.993338 22 H 1.100083 2.185696 3.391301 3.993328 3.491249 23 H 2.141195 3.432108 3.892097 3.521517 2.195807 6 7 8 9 10 6 C 0.000000 7 O 3.899966 0.000000 8 C 2.605317 2.354952 0.000000 9 C 3.252600 2.354951 1.354884 0.000000 10 C 3.086625 1.410559 1.494193 2.305527 0.000000 11 O 3.540118 2.240972 2.507018 3.508487 1.217960 12 C 3.986846 1.410559 2.305529 1.494194 2.275356 13 O 4.997585 2.240973 3.508488 2.507018 3.405958 14 H 2.558204 3.381887 1.090300 2.220300 2.266779 15 H 3.777779 3.381885 2.220300 1.090300 3.379464 16 H 3.317112 2.688370 3.443834 2.961153 3.298451 17 H 3.270588 4.358067 4.505097 4.154345 4.621908 18 H 2.148699 2.688394 2.961043 3.443815 2.384824 19 H 2.103029 4.358072 4.154309 4.505124 4.032471 20 H 3.892095 4.296246 3.942226 2.965622 4.659698 21 H 3.391301 5.368625 3.804045 3.335528 5.062061 22 H 2.142943 5.368721 3.335632 3.804078 4.473046 23 H 1.101750 4.296444 2.965712 3.942307 3.222506 11 12 13 14 15 11 O 0.000000 12 C 3.405958 0.000000 13 O 4.446391 1.217960 0.000000 14 H 2.929372 3.379466 4.567076 0.000000 15 H 4.567074 2.266779 2.929371 2.761106 0.000000 16 H 4.128430 2.384920 2.626423 4.326798 3.524339 17 H 5.322394 4.032515 4.284859 5.108783 4.462069 18 H 2.626291 3.298501 4.128530 3.524171 4.326797 19 H 4.284779 4.621952 5.322467 4.461989 5.108842 20 H 5.753227 3.222313 3.310603 4.564710 2.662434 21 H 6.055156 4.472909 5.068269 3.793255 2.751741 22 H 5.068443 5.062103 6.055169 2.751861 3.793239 23 H 3.310827 4.659842 5.753371 2.662436 4.564749 16 17 18 19 20 16 H 0.000000 17 H 1.796704 0.000000 18 H 2.281985 2.888661 0.000000 19 H 2.888617 2.241952 1.796697 0.000000 20 H 2.478476 2.560960 4.183926 4.209732 0.000000 21 H 4.246086 3.991722 4.864416 4.633467 2.505520 22 H 4.864453 4.633387 4.246077 3.991752 4.309272 23 H 4.183976 4.209684 2.478501 2.560930 4.979234 21 22 23 21 H 0.000000 22 H 2.468690 0.000000 23 H 4.309267 2.505515 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1767517 0.8358566 0.6550576 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 465.5930430682 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.756005452621E-01 A.U. after 12 cycles Convg = 0.4043D-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=2.55D-01 Max=3.63D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.77D-02 Max=3.63D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.73D-03 Max=6.24D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.05D-03 Max=1.04D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.69D-04 Max=2.15D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.71D-05 Max=2.93D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.55D-06 Max=5.28D-05 LinEq1: Iter= 7 NonCon= 58 RMS=9.33D-07 Max=1.21D-05 LinEq1: Iter= 8 NonCon= 20 RMS=1.57D-07 Max=1.97D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.92D-08 Max=1.63D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=1.98D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 88.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079409 0.000156272 0.000025406 2 6 0.000079945 -0.000155982 0.000026011 3 6 0.006686139 -0.000849080 0.004301345 4 6 0.002183735 -0.000021927 0.001738842 5 6 0.002185278 0.000021492 0.001739213 6 6 0.006685736 0.000848540 0.004300985 7 8 -0.000412524 0.000000080 0.001079459 8 6 -0.005927153 -0.000125539 -0.005346784 9 6 -0.005926836 0.000125800 -0.005346579 10 6 -0.002921270 -0.000033074 -0.002063409 11 8 -0.000362770 0.000091102 0.000383445 12 6 -0.002921048 0.000033269 -0.002063394 13 8 -0.000362316 -0.000090887 0.000383704 14 1 -0.000286468 -0.000006538 -0.000212274 15 1 -0.000286398 0.000006557 -0.000212215 16 1 0.000116345 0.000051907 -0.000334759 17 1 -0.000262406 -0.000003506 0.000391519 18 1 0.000116544 -0.000051820 -0.000334511 19 1 -0.000262008 0.000003407 0.000391445 20 1 0.001031396 -0.000091865 0.000677577 21 1 -0.000132231 0.000016450 -0.000101229 22 1 -0.000132367 -0.000016431 -0.000101339 23 1 0.001031267 0.000091775 0.000677544 ------------------------------------------------------------------- Cartesian Forces: Max 0.006686139 RMS 0.002093921 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: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 3.18322 # 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 2.361555 0.722651 -0.647162 2 6 0 2.361446 -0.722908 -0.647110 3 6 0 1.636391 -1.400987 0.263528 4 6 0 1.059487 -0.761036 1.471118 5 6 0 1.059556 0.761138 1.471038 6 6 0 1.636585 1.400907 0.263412 7 8 0 -2.018654 0.000058 0.312757 8 6 0 -0.396829 0.677057 -1.255160 9 6 0 -0.396871 -0.677080 -1.255141 10 6 0 -1.416547 1.137616 -0.264482 11 8 0 -1.818668 2.223410 0.113174 12 6 0 -1.416612 -1.137551 -0.264445 13 8 0 -1.818792 -2.223311 0.113247 14 1 0 0.171345 1.380604 -1.864216 15 1 0 0.171251 -1.380679 -1.864187 16 1 0 0.014807 -1.139841 1.645940 17 1 0 1.668157 -1.121360 2.348998 18 1 0 0.014905 1.140060 1.645770 19 1 0 1.668210 1.121498 2.348915 20 1 0 1.507536 -2.493343 0.199516 21 1 0 2.894450 -1.234210 -1.462403 22 1 0 2.894653 1.233813 -1.462481 23 1 0 1.507897 2.493277 0.199313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445559 0.000000 3 C 2.421789 1.347130 0.000000 4 C 2.895482 2.486653 1.483452 0.000000 5 C 2.486656 2.895490 2.542755 1.522173 0.000000 6 C 1.347130 2.421789 2.801895 2.542753 1.483452 7 O 4.542006 4.541949 3.914678 3.375798 3.375831 8 C 2.824964 3.152413 3.280040 3.409040 3.091970 9 C 3.152428 2.824909 2.639044 3.092008 3.409062 10 C 3.820039 4.228615 4.005463 3.570424 3.047106 11 O 4.506069 5.170317 5.009621 4.362878 3.502315 12 C 4.228637 3.819958 3.109498 3.047131 3.570480 13 O 5.170320 4.505967 3.554868 3.502363 4.362959 14 H 2.590588 3.271491 3.796170 4.062003 3.506647 15 H 3.271480 2.590539 2.583451 3.506734 4.062043 16 H 3.772853 3.307359 2.146810 1.124905 2.176191 17 H 3.585827 3.100980 2.104373 1.127380 2.164488 18 H 3.307346 3.772825 3.316132 2.176194 1.124904 19 H 3.101013 3.585886 3.273039 2.164487 1.127380 20 H 3.433486 2.140182 1.101790 2.195133 3.522655 21 H 2.185840 1.100102 2.142280 3.492352 3.994161 22 H 1.100102 2.185840 3.391829 3.994153 3.492354 23 H 2.140180 3.433486 3.896913 3.522657 2.195131 6 7 8 9 10 6 C 0.000000 7 O 3.914791 0.000000 8 C 2.639089 2.355208 0.000000 9 C 3.280088 2.355208 1.354137 0.000000 10 C 3.109600 1.410594 1.494450 2.305270 0.000000 11 O 3.554977 2.241232 2.507025 3.508082 1.217898 12 C 4.005548 1.410593 2.305271 1.494451 2.275167 13 O 5.009704 2.241232 3.508083 2.507025 3.405923 14 H 2.583436 3.382486 1.090298 2.219889 2.267067 15 H 3.796196 3.382485 2.219889 1.090298 3.379640 16 H 3.316164 2.685463 3.447744 2.966462 3.299287 17 H 3.272995 4.358489 4.526414 4.177504 4.631269 18 H 2.146812 2.685496 2.966360 3.447731 2.387075 19 H 2.104374 4.358500 4.177471 4.526440 4.042998 20 H 3.896911 4.320172 3.974182 3.006926 4.685021 21 H 3.391828 5.367793 3.811615 3.344569 5.064116 22 H 2.142279 5.367887 3.344670 3.811645 4.475590 23 H 1.101790 4.320367 3.007013 3.974260 3.256578 11 12 13 14 15 11 O 0.000000 12 C 3.405922 0.000000 13 O 4.446722 1.217898 0.000000 14 H 2.929257 3.379641 4.567188 0.000000 15 H 4.567187 2.267067 2.929257 2.761283 0.000000 16 H 4.125828 2.387161 2.623955 4.324157 3.521856 17 H 5.323941 4.043036 4.286220 5.123616 4.478717 18 H 2.623831 3.299345 4.125935 3.521695 4.324162 19 H 4.286148 4.631314 5.324015 4.478639 5.123671 20 H 5.772248 3.256389 3.338385 4.588231 2.698620 21 H 6.054012 4.475455 5.067113 3.796578 2.756574 22 H 5.067286 5.064155 6.054023 2.756692 3.796559 23 H 3.338605 4.685161 5.772389 2.698623 4.588267 16 17 18 19 20 16 H 0.000000 17 H 1.796718 0.000000 18 H 2.279901 2.888216 0.000000 19 H 2.888177 2.242858 1.796712 0.000000 20 H 2.480393 2.555075 4.185835 4.208658 0.000000 21 H 4.238282 4.005409 4.856921 4.645338 2.504180 22 H 4.856956 4.645267 4.238274 4.005435 4.310222 23 H 4.185880 4.208614 2.480416 2.555047 4.986620 21 22 23 21 H 0.000000 22 H 2.468023 0.000000 23 H 4.310219 2.504176 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1731186 0.8309081 0.6528613 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 465.0684436363 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.769611819527E-01 A.U. after 12 cycles Convg = 0.3722D-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=3.59D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.76D-02 Max=3.51D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.58D-03 Max=5.99D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.03D-03 Max=9.98D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.67D-04 Max=2.09D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.70D-05 Max=2.75D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.44D-06 Max=4.13D-05 LinEq1: Iter= 7 NonCon= 58 RMS=9.29D-07 Max=1.20D-05 LinEq1: Iter= 8 NonCon= 18 RMS=1.53D-07 Max=1.79D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.80D-08 Max=1.49D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.15D-09 Max=1.93D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130802 0.000124903 0.000078649 2 6 0.000131296 -0.000124661 0.000079164 3 6 0.006062088 -0.000672289 0.003879769 4 6 0.002215088 -0.000020194 0.001689149 5 6 0.002216432 0.000019832 0.001689531 6 6 0.006061792 0.000671817 0.003879502 7 8 -0.000519303 0.000000072 0.000761095 8 6 -0.005429757 -0.000095538 -0.004803886 9 6 -0.005429472 0.000095772 -0.004803680 10 6 -0.002676330 -0.000018570 -0.001863498 11 8 -0.000494712 0.000046606 0.000281527 12 6 -0.002676129 0.000018736 -0.001863453 13 8 -0.000494318 -0.000046433 0.000281758 14 1 -0.000302130 -0.000008150 -0.000236215 15 1 -0.000302065 0.000008168 -0.000236156 16 1 0.000134204 0.000046557 -0.000282669 17 1 -0.000205260 -0.000004659 0.000346917 18 1 0.000134370 -0.000046480 -0.000282451 19 1 -0.000204916 0.000004572 0.000346869 20 1 0.000935635 -0.000061236 0.000610663 21 1 -0.000111355 0.000012400 -0.000081559 22 1 -0.000111486 -0.000012385 -0.000081659 23 1 0.000935524 0.000061160 0.000610633 ------------------------------------------------------------------- Cartesian Forces: Max 0.006062088 RMS 0.001908681 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: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 3.44853 # 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 2.362006 0.722912 -0.646976 2 6 0 2.361898 -0.723168 -0.646923 3 6 0 1.650815 -1.402443 0.272799 4 6 0 1.065061 -0.761011 1.475228 5 6 0 1.065133 0.761112 1.475149 6 6 0 1.651009 1.402361 0.272683 7 8 0 -2.019755 0.000059 0.313963 8 6 0 -0.409849 0.676737 -1.266608 9 6 0 -0.409889 -0.676760 -1.266589 10 6 0 -1.422924 1.137544 -0.268922 11 8 0 -1.819727 2.223516 0.113635 12 6 0 -1.422988 -1.137479 -0.268884 13 8 0 -1.819849 -2.223416 0.113708 14 1 0 0.162571 1.380546 -1.871387 15 1 0 0.162479 -1.380621 -1.871356 16 1 0 0.017920 -1.138829 1.638400 17 1 0 1.663514 -1.121852 2.359692 18 1 0 0.018023 1.139050 1.638236 19 1 0 1.663576 1.121986 2.359607 20 1 0 1.533751 -2.496591 0.216653 21 1 0 2.891500 -1.233934 -1.464785 22 1 0 2.891700 1.233538 -1.464866 23 1 0 1.534109 2.496523 0.216449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446080 0.000000 3 C 2.422583 1.346455 0.000000 4 C 2.896177 2.487316 1.483367 0.000000 5 C 2.487319 2.896183 2.543548 1.522123 0.000000 6 C 1.346455 2.422584 2.804804 2.543547 1.483366 7 O 4.543760 4.543704 3.929605 3.382876 3.382912 8 C 2.840644 3.166437 3.307431 3.429306 3.114470 9 C 3.166450 2.840589 2.672609 3.114504 3.429329 10 C 3.826297 4.234385 4.024036 3.582825 3.061684 11 O 4.507464 5.171787 5.021710 4.368448 3.509239 12 C 4.234405 3.826216 3.132395 3.061706 3.582882 13 O 5.171789 4.507362 3.569989 3.509284 4.368530 14 H 2.601764 3.280543 3.815420 4.074381 3.521025 15 H 3.280530 2.601715 2.610177 3.521107 4.074420 16 H 3.766134 3.299956 2.144925 1.125111 2.175565 17 H 3.595983 3.112301 2.105709 1.127222 2.164724 18 H 3.299943 3.766107 3.315059 2.175567 1.125111 19 H 3.112331 3.596035 3.275312 2.164723 1.127222 20 H 3.434685 2.139303 1.101825 2.194520 3.523641 21 H 2.185960 1.100117 2.141703 3.493310 3.994877 22 H 1.100117 2.185960 3.392295 3.994870 3.493311 23 H 2.139302 3.434684 3.901119 3.523643 2.194519 6 7 8 9 10 6 C 0.000000 7 O 3.929716 0.000000 8 C 2.672654 2.355398 0.000000 9 C 3.307477 2.355398 1.353496 0.000000 10 C 3.132496 1.410615 1.494672 2.305055 0.000000 11 O 3.570098 2.241407 2.507060 3.507742 1.217841 12 C 4.024120 1.410614 2.305056 1.494673 2.275022 13 O 5.021792 2.241407 3.507743 2.507061 3.405878 14 H 2.610164 3.382905 1.090307 2.219459 2.267320 15 H 3.815444 3.382905 2.219459 1.090307 3.379712 16 H 3.315088 2.683899 3.452294 2.972455 3.300875 17 H 3.275273 4.360065 4.547945 4.200836 4.641183 18 H 2.144927 2.683941 2.972361 3.452287 2.390310 19 H 2.105711 4.360081 4.200806 4.547971 4.054120 20 H 3.901117 4.343977 4.005952 3.047873 4.710058 21 H 3.392295 5.367226 3.819534 3.353937 5.066385 22 H 2.141703 5.367317 3.354036 3.819560 4.478334 23 H 1.101825 4.344168 3.047958 4.006027 3.290358 11 12 13 14 15 11 O 0.000000 12 C 3.405878 0.000000 13 O 4.446932 1.217841 0.000000 14 H 2.929234 3.379713 4.567180 0.000000 15 H 4.567179 2.267320 2.929234 2.761166 0.000000 16 H 4.123980 2.390387 2.622673 4.322820 3.521044 17 H 5.326277 4.054153 4.288556 5.139732 4.496870 18 H 2.622556 3.300940 4.124093 3.520890 4.322829 19 H 4.288491 4.641231 5.326353 4.496796 5.139784 20 H 5.791013 3.290173 3.366282 4.612183 2.735975 21 H 6.053183 4.478202 5.066313 3.801037 2.763037 22 H 5.066484 5.066421 6.053191 2.763153 3.801013 23 H 3.366499 4.710195 5.791150 2.735978 4.612216 16 17 18 19 20 16 H 0.000000 17 H 1.796812 0.000000 18 H 2.277879 2.887874 0.000000 19 H 2.887838 2.243838 1.796806 0.000000 20 H 2.482464 2.549385 4.187627 4.207518 0.000000 21 H 4.230398 4.018350 4.849398 4.656622 2.503002 22 H 4.849432 4.656559 4.230389 4.018373 4.311078 23 H 4.187667 4.207478 2.482485 2.549360 4.993114 21 22 23 21 H 0.000000 22 H 2.467471 0.000000 23 H 4.311075 2.502999 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1695729 0.8258203 0.6505824 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 464.5348377383 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.782030849064E-01 A.U. after 12 cycles Convg = 0.3411D-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=2.54D-01 Max=3.56D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.75D-02 Max=3.38D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.45D-03 Max=5.75D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.02D-03 Max=9.58D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.65D-04 Max=2.04D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.68D-05 Max=2.56D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.36D-06 Max=3.86D-05 LinEq1: Iter= 7 NonCon= 56 RMS=8.46D-07 Max=1.12D-05 LinEq1: Iter= 8 NonCon= 18 RMS=1.44D-07 Max=1.55D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.71D-08 Max=1.34D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.04D-09 Max=1.88D-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 0.000183939 0.000102319 0.000135762 2 6 0.000184385 -0.000102118 0.000136196 3 6 0.005507775 -0.000532254 0.003502643 4 6 0.002231334 -0.000019034 0.001635526 5 6 0.002232489 0.000018728 0.001635895 6 6 0.005507549 0.000531839 0.003502438 7 8 -0.000613923 0.000000060 0.000503545 8 6 -0.004993707 -0.000073022 -0.004336226 9 6 -0.004993456 0.000073234 -0.004336032 10 6 -0.002453029 -0.000009318 -0.001680795 11 8 -0.000601296 0.000012698 0.000189529 12 6 -0.002452854 0.000009462 -0.001680734 13 8 -0.000600955 -0.000012553 0.000189735 14 1 -0.000312754 -0.000008297 -0.000253013 15 1 -0.000312692 0.000008315 -0.000252957 16 1 0.000147679 0.000041809 -0.000236396 17 1 -0.000154931 -0.000005338 0.000308523 18 1 0.000147815 -0.000041744 -0.000236206 19 1 -0.000154635 0.000005264 0.000308492 20 1 0.000845406 -0.000037425 0.000547723 21 1 -0.000094667 0.000009861 -0.000065629 22 1 -0.000094786 -0.000009847 -0.000065715 23 1 0.000845312 0.000037361 0.000547698 ------------------------------------------------------------------- Cartesian Forces: Max 0.005507775 RMS 0.001746990 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: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 3.71384 # 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 2.362651 0.723129 -0.646626 2 6 0 2.362544 -0.723385 -0.646571 3 6 0 1.665123 -1.403698 0.281957 4 6 0 1.071168 -0.760988 1.479569 5 6 0 1.071243 0.761089 1.479492 6 6 0 1.665316 1.403615 0.281840 7 8 0 -2.021130 0.000059 0.314811 8 6 0 -0.422939 0.676461 -1.277927 9 6 0 -0.422980 -0.676484 -1.277907 10 6 0 -1.429313 1.137488 -0.273293 11 8 0 -1.821072 2.223568 0.113959 12 6 0 -1.429376 -1.137423 -0.273255 13 8 0 -1.821194 -2.223468 0.114033 14 1 0 0.152636 1.380385 -1.879596 15 1 0 0.152546 -1.380460 -1.879564 16 1 0 0.021775 -1.137844 1.631550 17 1 0 1.659892 -1.122370 2.370114 18 1 0 0.021884 1.138067 1.631391 19 1 0 1.659962 1.122502 2.370027 20 1 0 1.559571 -2.499409 0.233422 21 1 0 2.888779 -1.233696 -1.466903 22 1 0 2.888976 1.233300 -1.466987 23 1 0 1.559927 2.499338 0.233217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446515 0.000000 3 C 2.423263 1.345878 0.000000 4 C 2.896764 2.487879 1.483284 0.000000 5 C 2.487881 2.896768 2.544225 1.522077 0.000000 6 C 1.345878 2.423264 2.807313 2.544224 1.483284 7 O 4.545847 4.545792 3.944625 3.390893 3.390931 8 C 2.856613 3.180739 3.334711 3.449986 3.137371 9 C 3.180750 2.856559 2.705954 3.137403 3.450009 10 C 3.832762 4.240326 4.042457 3.595711 3.076801 11 O 4.509251 5.173546 5.033769 4.374645 3.516960 12 C 4.240346 3.832682 3.155168 3.076819 3.595770 13 O 5.173548 4.509149 3.585334 3.517000 4.374728 14 H 2.614646 3.290881 3.835498 4.088175 3.537066 15 H 3.290865 2.614596 2.638296 3.537144 4.088214 16 H 3.759389 3.292538 2.143051 1.125319 2.174960 17 H 3.605614 3.123027 2.107029 1.127059 2.164978 18 H 3.292526 3.759364 3.313876 2.174962 1.125318 19 H 3.123053 3.605660 3.277460 2.164977 1.127059 20 H 3.435720 2.138554 1.101853 2.193975 3.524485 21 H 2.186054 1.100129 2.141203 3.494119 3.995478 22 H 1.100129 2.186053 3.392695 3.995473 3.494120 23 H 2.138552 3.435719 3.904757 3.524487 2.193974 6 7 8 9 10 6 C 0.000000 7 O 3.944735 0.000000 8 C 2.706000 2.355535 0.000000 9 C 3.334756 2.355535 1.352945 0.000000 10 C 3.155269 1.410624 1.494865 2.304875 0.000000 11 O 3.585443 2.241508 2.507122 3.507456 1.217788 12 C 4.042539 1.410624 2.304876 1.494866 2.274911 13 O 5.033849 2.241508 3.507457 2.507122 3.405822 14 H 2.638285 3.383191 1.090322 2.219025 2.267547 15 H 3.835520 3.383191 2.219025 1.090322 3.379711 16 H 3.313903 2.683670 3.457532 2.979195 3.303214 17 H 3.277425 4.362801 4.569702 4.224361 4.651639 18 H 2.143052 2.683720 2.979107 3.457531 2.394534 19 H 2.107030 4.362823 4.224334 4.569728 4.065831 20 H 3.904756 4.367537 4.037409 3.088313 4.734681 21 H 3.392694 5.366923 3.827779 3.363622 5.068840 22 H 2.141202 5.367012 3.363718 3.827803 4.481261 23 H 1.101853 4.367725 3.088397 4.037482 3.323664 11 12 13 14 15 11 O 0.000000 12 C 3.405821 0.000000 13 O 4.447036 1.217788 0.000000 14 H 2.929290 3.379712 4.567091 0.000000 15 H 4.567090 2.267547 2.929290 2.760845 0.000000 16 H 4.122894 2.394603 2.622589 4.322817 3.521915 17 H 5.329413 4.065858 4.291885 5.157096 4.516466 18 H 2.622479 3.303285 4.123013 3.521768 4.322830 19 H 4.291828 4.651689 5.329490 4.516396 5.157145 20 H 5.809434 3.323482 3.394108 4.636498 2.774253 21 H 6.052643 4.481130 5.065852 3.806602 2.771065 22 H 5.066021 5.068874 6.052649 2.771180 3.806574 23 H 3.394322 4.734815 5.809568 2.774257 4.636528 16 17 18 19 20 16 H 0.000000 17 H 1.796981 0.000000 18 H 2.275912 2.887622 0.000000 19 H 2.887589 2.244871 1.796977 0.000000 20 H 2.484639 2.543964 4.189276 4.206351 0.000000 21 H 4.222477 4.030541 4.841878 4.667300 2.501985 22 H 4.841910 4.667244 4.222468 4.030561 4.311823 23 H 4.189312 4.206315 2.484658 2.543942 4.998746 21 22 23 21 H 0.000000 22 H 2.466996 0.000000 23 H 4.311821 2.501982 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1661151 0.8206037 0.6482205 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 463.9926568240 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.793407432944E-01 A.U. after 12 cycles Convg = 0.3626D-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=2.54D-01 Max=3.54D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.74D-02 Max=3.24D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.34D-03 Max=5.52D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.97D-04 Max=9.22D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.63D-04 Max=2.00D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.65D-05 Max=2.35D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.31D-06 Max=4.01D-05 LinEq1: Iter= 7 NonCon= 54 RMS=8.43D-07 Max=1.11D-05 LinEq1: Iter= 8 NonCon= 18 RMS=1.26D-07 Max=1.22D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.61D-08 Max=1.24D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.98D-09 Max=1.81D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.26 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000239349 0.000085428 0.000192603 2 6 0.000239744 -0.000085261 0.000192965 3 6 0.005012152 -0.000419796 0.003164338 4 6 0.002230843 -0.000017943 0.001579158 5 6 0.002231821 0.000017682 0.001579499 6 6 0.005011973 0.000419429 0.003164176 7 8 -0.000689071 0.000000054 0.000303453 8 6 -0.004610668 -0.000055878 -0.003932322 9 6 -0.004610451 0.000056069 -0.003932149 10 6 -0.002253448 -0.000003819 -0.001518377 11 8 -0.000682536 -0.000011858 0.000108951 12 6 -0.002253296 0.000003945 -0.001518309 13 8 -0.000682243 0.000011980 0.000109129 14 1 -0.000319462 -0.000007598 -0.000263806 15 1 -0.000319405 0.000007615 -0.000263753 16 1 0.000157142 0.000037619 -0.000195600 17 1 -0.000111292 -0.000005811 0.000275452 18 1 0.000157254 -0.000037564 -0.000195435 19 1 -0.000111040 0.000005749 0.000275432 20 1 0.000761829 -0.000019349 0.000489542 21 1 -0.000080417 0.000008189 -0.000052197 22 1 -0.000080524 -0.000008177 -0.000052271 23 1 0.000761748 0.000019295 0.000489520 ------------------------------------------------------------------- Cartesian Forces: Max 0.005012152 RMS 0.001605296 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: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 3.97915 # 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 2.363523 0.723311 -0.646085 2 6 0 2.363417 -0.723567 -0.646030 3 6 0 1.679284 -1.404772 0.290976 4 6 0 1.077784 -0.760968 1.484127 5 6 0 1.077862 0.761068 1.484050 6 6 0 1.679477 1.404689 0.290859 7 8 0 -2.022764 0.000059 0.315345 8 6 0 -0.436108 0.676223 -1.289128 9 6 0 -0.436148 -0.676245 -1.289109 10 6 0 -1.435708 1.137445 -0.277591 11 8 0 -1.822686 2.223575 0.114144 12 6 0 -1.435771 -1.137379 -0.277553 13 8 0 -1.822808 -2.223475 0.114218 14 1 0 0.141587 1.380161 -1.888781 15 1 0 0.141499 -1.380235 -1.888747 16 1 0 0.026339 -1.136886 1.625415 17 1 0 1.657296 -1.122908 2.380259 18 1 0 0.026452 1.137110 1.625262 19 1 0 1.657374 1.123038 2.380170 20 1 0 1.584860 -2.501817 0.249726 21 1 0 2.886300 -1.233484 -1.468758 22 1 0 2.886493 1.233088 -1.468845 23 1 0 1.585213 2.501745 0.249520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446878 0.000000 3 C 2.423841 1.345384 0.000000 4 C 2.897242 2.488336 1.483204 0.000000 5 C 2.488338 2.897246 2.544798 1.522036 0.000000 6 C 1.345384 2.423841 2.809460 2.544797 1.483204 7 O 4.548291 4.548237 3.959710 3.399796 3.399836 8 C 2.872918 3.195361 3.361868 3.471071 3.160668 9 C 3.195371 2.872865 2.739064 3.160696 3.471095 10 C 3.839459 4.246464 4.060703 3.609052 3.092421 11 O 4.511439 5.175613 5.045787 4.381447 3.525443 12 C 4.246483 3.839380 3.177781 3.092436 3.609113 13 O 5.175613 4.511339 3.600856 3.525480 4.381531 14 H 2.629210 3.302519 3.856385 4.103341 3.554697 15 H 3.302500 2.629159 2.667692 3.554771 4.103378 16 H 3.752662 3.285153 2.141195 1.125528 2.174376 17 H 3.614697 3.133130 2.108325 1.126893 2.165248 18 H 3.285141 3.752638 3.312603 2.174378 1.125527 19 H 3.133153 3.614738 3.279487 2.165247 1.126893 20 H 3.436604 2.137921 1.101874 2.193497 3.525198 21 H 2.186123 1.100138 2.140769 3.494786 3.995968 22 H 1.100138 2.186123 3.393026 3.995964 3.494787 23 H 2.137920 3.436604 3.907869 3.525199 2.193496 6 7 8 9 10 6 C 0.000000 7 O 3.959820 0.000000 8 C 2.739110 2.355633 0.000000 9 C 3.361911 2.355633 1.352468 0.000000 10 C 3.177881 1.410622 1.495036 2.304725 0.000000 11 O 3.600965 2.241548 2.507203 3.507215 1.217738 12 C 4.060784 1.410622 2.304726 1.495036 2.274824 13 O 5.045866 2.241548 3.507216 2.507204 3.405751 14 H 2.667683 3.383381 1.090341 2.218601 2.267753 15 H 3.856405 3.383381 2.218601 1.090341 3.379662 16 H 3.312628 2.684726 3.463493 2.986726 3.306296 17 H 3.279456 4.366666 4.591690 4.248091 4.662621 18 H 2.141197 2.684782 2.986645 3.463497 2.399742 19 H 2.108326 4.366692 4.248066 4.591716 4.078119 20 H 3.907868 4.390745 4.068455 3.128130 4.758794 21 H 3.393026 5.366895 3.836358 3.373640 5.071482 22 H 2.140769 5.366982 3.373733 3.836379 4.484379 23 H 1.101874 4.390930 3.128212 4.068525 3.356356 11 12 13 14 15 11 O 0.000000 12 C 3.405751 0.000000 13 O 4.447049 1.217738 0.000000 14 H 2.929407 3.379663 4.566951 0.000000 15 H 4.566951 2.267753 2.929406 2.760396 0.000000 16 H 4.122563 2.399803 2.623688 4.324162 3.524460 17 H 5.333339 4.078141 4.296197 5.175657 4.537430 18 H 2.623584 3.306373 4.122687 3.524319 4.324179 19 H 4.296146 4.662673 5.333418 4.537363 5.175703 20 H 5.827442 3.356177 3.421700 4.661116 2.813238 21 H 6.052387 4.484250 5.065727 3.813267 2.780622 22 H 5.065894 5.071514 6.052390 2.780735 3.813236 23 H 3.421912 4.758925 5.827573 2.813243 4.661144 16 17 18 19 20 16 H 0.000000 17 H 1.797222 0.000000 18 H 2.273996 2.887448 0.000000 19 H 2.887418 2.245946 1.797217 0.000000 20 H 2.486875 2.538860 4.190767 4.205190 0.000000 21 H 4.214572 4.041981 4.834399 4.677361 2.501121 22 H 4.834429 4.677311 4.214563 4.042000 4.312454 23 H 4.190800 4.205157 2.486892 2.538840 5.003562 21 22 23 21 H 0.000000 22 H 2.466572 0.000000 23 H 4.312451 2.501119 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1627452 0.8152706 0.6457769 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 463.4425200582 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.803865308467E-01 A.U. after 12 cycles Convg = 0.3526D-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=2.54D-01 Max=3.52D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.73D-02 Max=3.11D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.23D-03 Max=5.32D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.80D-04 Max=8.91D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.61D-04 Max=1.95D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.63D-05 Max=2.16D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.27D-06 Max=4.16D-05 LinEq1: Iter= 7 NonCon= 54 RMS=8.56D-07 Max=1.09D-05 LinEq1: Iter= 8 NonCon= 18 RMS=1.41D-07 Max=1.44D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.64D-08 Max=1.29D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.96D-09 Max=1.77D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000297220 0.000072232 0.000246835 2 6 0.000297564 -0.000072095 0.000247135 3 6 0.004565896 -0.000328613 0.002859812 4 6 0.002212728 -0.000016707 0.001520026 5 6 0.002213546 0.000016481 0.001520330 6 6 0.004565744 0.000328285 0.002859678 7 8 -0.000741372 0.000000049 0.000154518 8 6 -0.004273287 -0.000042645 -0.003582299 9 6 -0.004273099 0.000042821 -0.003582145 10 6 -0.002076228 -0.000000835 -0.001375563 11 8 -0.000740168 -0.000028580 0.000040139 12 6 -0.002076097 0.000000946 -0.001375498 13 8 -0.000739919 0.000028686 0.000040291 14 1 -0.000323032 -0.000006516 -0.000269496 15 1 -0.000322979 0.000006532 -0.000269447 16 1 0.000163030 0.000033867 -0.000159794 17 1 -0.000073944 -0.000006172 0.000246803 18 1 0.000163120 -0.000033822 -0.000159652 19 1 -0.000073731 0.000006121 0.000246791 20 1 0.000685053 -0.000005977 0.000436275 21 1 -0.000067469 0.000007006 -0.000040467 22 1 -0.000067562 -0.000006995 -0.000040527 23 1 0.000684985 0.000005931 0.000436255 ------------------------------------------------------------------- Cartesian Forces: Max 0.004565896 RMS 0.001480235 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: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 4.24446 # 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 2.364657 0.723463 -0.645332 2 6 0 2.364552 -0.723719 -0.645276 3 6 0 1.693271 -1.405682 0.299832 4 6 0 1.084873 -0.760950 1.488880 5 6 0 1.084953 0.761050 1.488804 6 6 0 1.693463 1.405598 0.299714 7 8 0 -2.024632 0.000059 0.315618 8 6 0 -0.449366 0.676017 -1.300229 9 6 0 -0.449405 -0.676038 -1.300208 10 6 0 -1.442110 1.137409 -0.281816 11 8 0 -1.824548 2.223545 0.114191 12 6 0 -1.442172 -1.137343 -0.281778 13 8 0 -1.824669 -2.223445 0.114265 14 1 0 0.129476 1.379905 -1.898868 15 1 0 0.129390 -1.379979 -1.898833 16 1 0 0.031562 -1.135952 1.620012 17 1 0 1.655713 -1.123462 2.390121 18 1 0 0.031679 1.136178 1.619863 19 1 0 1.655798 1.123589 2.390032 20 1 0 1.609504 -2.503846 0.265488 21 1 0 2.884096 -1.233291 -1.470338 22 1 0 2.884286 1.232896 -1.470427 23 1 0 1.609856 2.503771 0.265281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447182 0.000000 3 C 2.424326 1.344962 0.000000 4 C 2.897619 2.488692 1.483126 0.000000 5 C 2.488693 2.897622 2.545277 1.522000 0.000000 6 C 1.344962 2.424326 2.811280 2.545276 1.483126 7 O 4.551110 4.551056 3.974816 3.409501 3.409544 8 C 2.889614 3.210352 3.388887 3.492547 3.184347 9 C 3.210360 2.889561 2.771925 3.184373 3.492573 10 C 3.846423 4.252831 4.078754 3.622813 3.108502 11 O 4.514040 5.178003 5.057747 4.388817 3.534636 12 C 4.252849 3.846345 3.200200 3.108514 3.622874 13 O 5.178003 4.513940 3.616500 3.534669 4.388902 14 H 2.645431 3.315463 3.878045 4.119816 3.573827 15 H 3.315442 2.645380 2.698242 3.573897 4.119853 16 H 3.746003 3.277851 2.139370 1.125737 2.173813 17 H 3.623219 3.142592 2.109590 1.126725 2.165531 18 H 3.277840 3.745981 3.311257 2.173815 1.125737 19 H 3.142613 3.623255 3.281395 2.165530 1.126725 20 H 3.437350 2.137391 1.101889 2.193082 3.525790 21 H 2.186170 1.100144 2.140394 3.495323 3.996353 22 H 1.100144 2.186170 3.393292 3.996350 3.495324 23 H 2.137390 3.437349 3.910495 3.525791 2.193082 6 7 8 9 10 6 C 0.000000 7 O 3.974924 0.000000 8 C 2.771970 2.355704 0.000000 9 C 3.388929 2.355704 1.352055 0.000000 10 C 3.200300 1.410611 1.495188 2.304599 0.000000 11 O 3.616608 2.241539 2.507300 3.507011 1.217692 12 C 4.078834 1.410611 2.304599 1.495189 2.274752 13 O 5.057825 2.241539 3.507012 2.507300 3.405668 14 H 2.698237 3.383505 1.090361 2.218198 2.267938 15 H 3.878063 3.383505 2.218198 1.090361 3.379585 16 H 3.311280 2.686987 3.470205 2.995085 3.310110 17 H 3.281367 4.371591 4.613910 4.272030 4.674109 18 H 2.139371 2.687050 2.995011 3.470214 2.405917 19 H 2.109591 4.371622 4.272008 4.613936 4.090965 20 H 3.910495 4.413502 4.099017 3.167237 4.782324 21 H 3.393292 5.367160 3.845304 3.384037 5.074334 22 H 2.140394 5.367245 3.384127 3.845322 4.487718 23 H 1.101889 4.413684 3.167317 4.099085 3.388326 11 12 13 14 15 11 O 0.000000 12 C 3.405667 0.000000 13 O 4.446990 1.217691 0.000000 14 H 2.929564 3.379585 4.566785 0.000000 15 H 4.566785 2.267939 2.929564 2.759884 0.000000 16 H 4.122968 2.405972 2.625930 4.326851 3.528652 17 H 5.338027 4.090982 4.301458 5.195352 4.559671 18 H 2.625832 3.310192 4.123096 3.528518 4.326871 19 H 4.301414 4.674163 5.338108 4.559607 5.195395 20 H 5.844983 3.388150 3.448918 4.685984 2.852736 21 H 6.052419 4.487592 5.065949 3.821043 2.791690 22 H 5.066115 5.074363 6.052421 2.791801 3.821008 23 H 3.449128 4.782453 5.845112 2.852743 4.686009 16 17 18 19 20 16 H 0.000000 17 H 1.797524 0.000000 18 H 2.272130 2.887344 0.000000 19 H 2.887317 2.247051 1.797520 0.000000 20 H 2.489130 2.534100 4.192092 4.204059 0.000000 21 H 4.206743 4.052671 4.827009 4.686796 2.500397 22 H 4.827037 4.686752 4.206735 4.052687 4.312970 23 H 4.192122 4.204029 2.489145 2.534083 5.007616 21 22 23 21 H 0.000000 22 H 2.466187 0.000000 23 H 4.312968 2.500396 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1594627 0.8098351 0.6432543 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 462.8851801302 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.813508097313E-01 A.U. after 12 cycles Convg = 0.3494D-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=3.49D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.72D-02 Max=3.15D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.13D-03 Max=5.12D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.64D-04 Max=8.63D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.60D-04 Max=1.91D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.60D-05 Max=1.97D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.26D-06 Max=4.30D-05 LinEq1: Iter= 7 NonCon= 52 RMS=9.76D-07 Max=1.13D-05 LinEq1: Iter= 8 NonCon= 18 RMS=1.40D-07 Max=1.41D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.62D-08 Max=1.26D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.93D-09 Max=1.71D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000357469 0.000061451 0.000297307 2 6 0.000357760 -0.000061340 0.000297549 3 6 0.004161286 -0.000254440 0.002584661 4 6 0.002177075 -0.000015291 0.001457695 5 6 0.002177749 0.000015094 0.001457958 6 6 0.004161149 0.000254145 0.002584544 7 8 -0.000770227 0.000000044 0.000049335 8 6 -0.003975103 -0.000032302 -0.003277692 9 6 -0.003974939 0.000032465 -0.003277554 10 6 -0.001918542 0.000000516 -0.001250059 11 8 -0.000776836 -0.000039033 -0.000017169 12 6 -0.001918428 -0.000000417 -0.001250000 13 8 -0.000776628 0.000039129 -0.000017042 14 1 -0.000324038 -0.000005368 -0.000270906 15 1 -0.000323990 0.000005382 -0.000270862 16 1 0.000165789 0.000030444 -0.000128480 17 1 -0.000042369 -0.000006419 0.000221762 18 1 0.000165861 -0.000030409 -0.000128359 19 1 -0.000042191 0.000006379 0.000221755 20 1 0.000614755 0.000003568 0.000387748 21 1 -0.000055109 0.000006096 -0.000029935 22 1 -0.000055189 -0.000006086 -0.000029985 23 1 0.000614697 -0.000003607 0.000387730 ------------------------------------------------------------------- Cartesian Forces: Max 0.004161286 RMS 0.001368852 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: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 4.50978 # 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 2.366094 0.723590 -0.644348 2 6 0 2.365990 -0.723846 -0.644292 3 6 0 1.707054 -1.406443 0.308502 4 6 0 1.092387 -0.760936 1.493804 5 6 0 1.092470 0.761034 1.493729 6 6 0 1.707245 1.406358 0.308384 7 8 0 -2.026696 0.000059 0.315686 8 6 0 -0.462727 0.675838 -1.311246 9 6 0 -0.462765 -0.675859 -1.311225 10 6 0 -1.448521 1.137378 -0.285971 11 8 0 -1.826631 2.223488 0.114105 12 6 0 -1.448583 -1.137311 -0.285933 13 8 0 -1.826751 -2.223388 0.114180 14 1 0 0.116354 1.379644 -1.909785 15 1 0 0.116269 -1.379717 -1.909748 16 1 0 0.037387 -1.135045 1.615343 17 1 0 1.655113 -1.124025 2.399696 18 1 0 0.037507 1.135272 1.615199 19 1 0 1.655203 1.124150 2.399605 20 1 0 1.633413 -2.505525 0.280647 21 1 0 2.882221 -1.233115 -1.471622 22 1 0 2.882408 1.232720 -1.471713 23 1 0 1.633762 2.505448 0.280439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447436 0.000000 3 C 2.424727 1.344602 0.000000 4 C 2.897903 2.488954 1.483049 0.000000 5 C 2.488955 2.897906 2.545670 1.521970 0.000000 6 C 1.344601 2.424728 2.812801 2.545669 1.483049 7 O 4.554314 4.554261 3.989886 3.419906 3.419951 8 C 2.906761 3.225768 3.415762 3.514399 3.208392 9 C 3.225776 2.906710 2.804530 3.208415 3.514426 10 C 3.853692 4.259465 4.096593 3.636950 3.124996 11 O 4.517066 5.180735 5.069627 4.396706 3.544472 12 C 4.259481 3.853614 3.222395 3.125005 3.637013 13 O 5.180734 4.516966 3.632208 3.544503 4.396793 14 H 2.663282 3.329716 3.900437 4.137529 3.594355 15 H 3.329692 2.663229 2.729825 3.594421 4.137564 16 H 3.739466 3.270692 2.137587 1.125946 2.173271 17 H 3.631168 3.151405 2.110817 1.126558 2.165823 18 H 3.270681 3.739445 3.309858 2.173272 1.125946 19 H 3.151423 3.631200 3.283185 2.165822 1.126558 20 H 3.437968 2.136952 1.101898 2.192727 3.526272 21 H 2.186198 1.100148 2.140071 3.495742 3.996642 22 H 1.100148 2.186198 3.393495 3.996640 3.495742 23 H 2.136951 3.437968 3.912678 3.526273 2.192726 6 7 8 9 10 6 C 0.000000 7 O 3.989994 0.000000 8 C 2.804575 2.355756 0.000000 9 C 3.415803 2.355756 1.351696 0.000000 10 C 3.222494 1.410593 1.495325 2.304493 0.000000 11 O 3.632317 2.241495 2.507405 3.506837 1.217647 12 C 4.096672 1.410592 2.304493 1.495326 2.274689 13 O 5.069705 2.241495 3.506838 2.507406 3.405573 14 H 2.729821 3.383584 1.090379 2.217824 2.268104 15 H 3.900452 3.383584 2.217825 1.090379 3.379495 16 H 3.309879 2.690355 3.477691 3.004298 3.314637 17 H 3.283160 4.377485 4.636360 4.296184 4.686074 18 H 2.137587 2.690423 3.004229 3.477704 2.413034 19 H 2.110819 4.377520 4.296164 4.636387 4.104339 20 H 3.912678 4.435716 4.129042 3.205573 4.805217 21 H 3.393495 5.367742 3.854672 3.394878 5.077433 22 H 2.140071 5.367826 3.394966 3.854687 4.491327 23 H 1.101898 4.435896 3.205651 4.129108 3.419489 11 12 13 14 15 11 O 0.000000 12 C 3.405572 0.000000 13 O 4.446877 1.217647 0.000000 14 H 2.929743 3.379495 4.566610 0.000000 15 H 4.566610 2.268105 2.929743 2.759361 0.000000 16 H 4.124079 2.413081 2.629257 4.330869 3.534452 17 H 5.343436 4.104352 4.307617 5.216106 4.583091 18 H 2.629165 3.314725 4.124211 3.534324 4.330892 19 H 4.307577 4.686130 5.343519 4.583032 5.216147 20 H 5.862014 3.419316 3.475636 4.711050 2.892576 21 H 6.052761 4.491203 5.066540 3.829950 2.804271 22 H 5.066704 5.077461 6.052761 2.804380 3.829912 23 H 3.475843 4.805343 5.862140 2.892584 4.711073 16 17 18 19 20 16 H 0.000000 17 H 1.797879 0.000000 18 H 2.270317 2.887300 0.000000 19 H 2.887276 2.248175 1.797876 0.000000 20 H 2.491371 2.529700 4.193250 4.202975 0.000000 21 H 4.199054 4.062610 4.819763 4.695602 2.499799 22 H 4.819789 4.695563 4.199045 4.062625 4.313378 23 H 4.193277 4.202948 2.491384 2.529685 5.010973 21 22 23 21 H 0.000000 22 H 2.465835 0.000000 23 H 4.313377 2.499798 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1562669 0.8043113 0.6406562 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 462.3214677273 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.822421845260E-01 A.U. after 12 cycles Convg = 0.3020D-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=3.49D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.72D-02 Max=3.18D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.03D-03 Max=4.95D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.49D-04 Max=8.38D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.58D-04 Max=1.87D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.58D-05 Max=1.80D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.35D-06 Max=4.79D-05 LinEq1: Iter= 7 NonCon= 52 RMS=1.01D-06 Max=1.17D-05 LinEq1: Iter= 8 NonCon= 19 RMS=1.39D-07 Max=1.37D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.60D-08 Max=1.22D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.90D-09 Max=1.66D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000419754 0.000052276 0.000343514 2 6 0.000420003 -0.000052189 0.000343715 3 6 0.003792134 -0.000194311 0.002335178 4 6 0.002124823 -0.000013741 0.001391788 5 6 0.002125370 0.000013565 0.001392008 6 6 0.003792008 0.000194047 0.002335074 7 8 -0.000776857 0.000000039 -0.000019517 8 6 -0.003710512 -0.000024132 -0.003011313 9 6 -0.003710368 0.000024283 -0.003011192 10 6 -0.001777284 0.000000855 -0.001139195 11 8 -0.000795522 -0.000044700 -0.000063549 12 6 -0.001777186 -0.000000762 -0.001139140 13 8 -0.000795350 0.000044788 -0.000063445 14 1 -0.000322932 -0.000004347 -0.000268807 15 1 -0.000322888 0.000004362 -0.000268769 16 1 0.000165856 0.000027258 -0.000101203 17 1 -0.000016017 -0.000006539 0.000199645 18 1 0.000165913 -0.000027232 -0.000101102 19 1 -0.000015869 0.000006507 0.000199641 20 1 0.000550428 0.000010027 0.000343660 21 1 -0.000042907 0.000005347 -0.000020297 22 1 -0.000042974 -0.000005338 -0.000020337 23 1 0.000550377 -0.000010062 0.000343643 ------------------------------------------------------------------- Cartesian Forces: Max 0.003792134 RMS 0.001268711 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: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 4.77509 # 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 2.367877 0.723696 -0.643115 2 6 0 2.367774 -0.723951 -0.643058 3 6 0 1.720606 -1.407070 0.316968 4 6 0 1.100275 -0.760923 1.498872 5 6 0 1.100359 0.761021 1.498798 6 6 0 1.720797 1.406984 0.316849 7 8 0 -2.028913 0.000059 0.315609 8 6 0 -0.476210 0.675682 -1.322201 9 6 0 -0.476248 -0.675702 -1.322179 10 6 0 -1.454943 1.137349 -0.290058 11 8 0 -1.828908 2.223412 0.113895 12 6 0 -1.455005 -1.137282 -0.290020 13 8 0 -1.829028 -2.223312 0.113969 14 1 0 0.102269 1.379397 -1.921456 15 1 0 0.102186 -1.379469 -1.921418 16 1 0 0.043749 -1.134168 1.611405 17 1 0 1.655450 -1.124590 2.408976 18 1 0 0.043872 1.134396 1.611265 19 1 0 1.655546 1.124714 2.408884 20 1 0 1.656506 -2.506889 0.295155 21 1 0 2.880741 -1.232952 -1.472582 22 1 0 2.880925 1.232558 -1.472674 23 1 0 1.656854 2.506810 0.294946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447647 0.000000 3 C 2.425053 1.344294 0.000000 4 C 2.898106 2.489133 1.482975 0.000000 5 C 2.489134 2.898108 2.545987 1.521945 0.000000 6 C 1.344294 2.425054 2.814054 2.545987 1.482975 7 O 4.557912 4.557860 4.004861 3.430892 3.430939 8 C 2.924431 3.241674 3.442489 3.536607 3.232783 9 C 3.241680 2.924379 2.836877 3.232804 3.536634 10 C 3.861309 4.266404 4.114202 3.651417 3.141846 11 O 4.520532 5.183827 5.081406 4.405058 3.554877 12 C 4.266420 3.861232 3.244337 3.141852 3.651481 13 O 5.183825 4.520433 3.647925 3.554905 4.405145 14 H 2.682737 3.345278 3.923514 4.156397 3.616174 15 H 3.345252 2.682684 2.762320 3.616236 4.156432 16 H 3.733107 3.263736 2.135859 1.126154 2.172751 17 H 3.638540 3.159561 2.111999 1.126393 2.166121 18 H 3.263725 3.733087 3.308427 2.172752 1.126153 19 H 3.159577 3.638568 3.284856 2.166120 1.126393 20 H 3.438471 2.136589 1.101901 2.192425 3.526656 21 H 2.186211 1.100149 2.139794 3.496056 3.996848 22 H 1.100149 2.186211 3.393641 3.996846 3.496057 23 H 2.136588 3.438470 3.914462 3.526656 2.192425 6 7 8 9 10 6 C 0.000000 7 O 4.004968 0.000000 8 C 2.836923 2.355795 0.000000 9 C 3.442529 2.355795 1.351384 0.000000 10 C 3.244436 1.410568 1.495450 2.304402 0.000000 11 O 3.648034 2.241426 2.507515 3.506688 1.217605 12 C 4.114280 1.410568 2.304403 1.495451 2.274631 13 O 5.081482 2.241426 3.506688 2.507515 3.405469 14 H 2.762319 3.383633 1.090395 2.217487 2.268250 15 H 3.923527 3.383633 2.217487 1.090395 3.379402 16 H 3.308446 2.694714 3.485965 3.014383 3.319853 17 H 3.284834 4.384239 4.659038 4.320551 4.698479 18 H 2.135859 2.694788 3.014320 3.485983 2.421051 19 H 2.112000 4.384278 4.320534 4.659065 4.118203 20 H 3.914462 4.457300 4.158495 3.243094 4.827428 21 H 3.393641 5.368672 3.864533 3.406248 5.080831 22 H 2.139793 5.368754 3.406334 3.864546 4.495264 23 H 1.101901 4.457478 3.243172 4.158558 3.449774 11 12 13 14 15 11 O 0.000000 12 C 3.405468 0.000000 13 O 4.446724 1.217605 0.000000 14 H 2.929925 3.379402 4.566440 0.000000 15 H 4.566440 2.268250 2.929925 2.758866 0.000000 16 H 4.125860 2.421093 2.633598 4.336190 3.541811 17 H 5.349511 4.118212 4.314607 5.237840 4.607592 18 H 2.633511 3.319945 4.125996 3.541688 4.336215 19 H 4.314572 4.698536 5.349595 4.607536 5.237879 20 H 5.878497 3.449603 3.501741 4.736269 2.932606 21 H 6.053441 4.495141 5.067531 3.840021 2.818383 22 H 5.067693 5.080856 6.053440 2.818492 3.839980 23 H 3.501947 4.827552 5.878621 2.932616 4.736289 16 17 18 19 20 16 H 0.000000 17 H 1.798275 0.000000 18 H 2.268563 2.887308 0.000000 19 H 2.887285 2.249305 1.798273 0.000000 20 H 2.493565 2.525667 4.194245 4.201952 0.000000 21 H 4.191569 4.071802 4.812720 4.703772 2.499311 22 H 4.812744 4.703737 4.191561 4.071815 4.313686 23 H 4.194269 4.201927 2.493577 2.525653 5.013700 21 22 23 21 H 0.000000 22 H 2.465511 0.000000 23 H 4.313685 2.499310 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1531566 0.7987137 0.6379865 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 461.7522536662 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.830678262641E-01 A.U. after 12 cycles Convg = 0.2828D-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=2.53D-01 Max=3.48D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.71D-02 Max=3.22D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.95D-03 Max=4.78D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.34D-04 Max=8.16D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.57D-04 Max=1.84D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.57D-05 Max=1.74D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.68D-06 Max=5.26D-05 LinEq1: Iter= 7 NonCon= 48 RMS=1.02D-06 Max=1.16D-05 LinEq1: Iter= 8 NonCon= 19 RMS=1.37D-07 Max=1.33D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.59D-08 Max=1.18D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.87D-09 Max=1.61D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000483533 0.000044210 0.000385268 2 6 0.000483742 -0.000044144 0.000385431 3 6 0.003453689 -0.000146008 0.002108376 4 6 0.002057550 -0.000012133 0.001322226 5 6 0.002057989 0.000011975 0.001322407 6 6 0.003453568 0.000145770 0.002108281 7 8 -0.000763543 0.000000037 -0.000058938 8 6 -0.003474750 -0.000017612 -0.002777135 9 6 -0.003474622 0.000017754 -0.002777027 10 6 -0.001649681 0.000000595 -0.001040532 11 8 -0.000799186 -0.000046880 -0.000099733 12 6 -0.001649596 -0.000000510 -0.001040484 13 8 -0.000799044 0.000046962 -0.000099652 14 1 -0.000320091 -0.000003564 -0.000263920 15 1 -0.000320051 0.000003577 -0.000263886 16 1 0.000163648 0.000024278 -0.000077575 17 1 0.000005649 -0.000006517 0.000179911 18 1 0.000163692 -0.000024260 -0.000077490 19 1 0.000005769 0.000006491 0.000179908 20 1 0.000491559 0.000014011 0.000303683 21 1 -0.000030641 0.000004697 -0.000011377 22 1 -0.000030697 -0.000004690 -0.000011410 23 1 0.000491514 -0.000014041 0.000303668 ------------------------------------------------------------------- Cartesian Forces: Max 0.003474750 RMS 0.001177915 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: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 5.04041 # 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 2.370050 0.723783 -0.641616 2 6 0 2.369947 -0.724038 -0.641558 3 6 0 1.733901 -1.407578 0.325210 4 6 0 1.108476 -0.760913 1.504053 5 6 0 1.108561 0.761011 1.503980 6 6 0 1.734092 1.407491 0.325091 7 8 0 -2.031234 0.000059 0.315443 8 6 0 -0.489839 0.675545 -1.333115 9 6 0 -0.489877 -0.675565 -1.333093 10 6 0 -1.461378 1.137321 -0.294081 11 8 0 -1.831352 2.223324 0.113571 12 6 0 -1.461439 -1.137254 -0.294043 13 8 0 -1.831471 -2.223223 0.113646 14 1 0 0.087265 1.379178 -1.933813 15 1 0 0.087185 -1.379249 -1.933773 16 1 0 0.050579 -1.133325 1.608184 17 1 0 1.656672 -1.125151 2.417952 18 1 0 0.050705 1.133554 1.608047 19 1 0 1.656773 1.125274 2.417859 20 1 0 1.678718 -2.507975 0.308974 21 1 0 2.879733 -1.232803 -1.473184 22 1 0 2.879915 1.232409 -1.473278 23 1 0 1.679064 2.507895 0.308765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447821 0.000000 3 C 2.425312 1.344032 0.000000 4 C 2.898239 2.489240 1.482903 0.000000 5 C 2.489241 2.898240 2.546237 1.521924 0.000000 6 C 1.344032 2.425312 2.815069 2.546237 1.482903 7 O 4.561912 4.561860 4.019675 3.442332 3.442381 8 C 2.942696 3.258138 3.469072 3.559149 3.257498 9 C 3.258143 2.942646 2.868972 3.257516 3.559176 10 C 3.869319 4.273692 4.131566 3.666159 3.158990 11 O 4.524456 5.187299 5.093061 4.413807 3.565766 12 C 4.273707 3.869243 3.265999 3.158994 3.666224 13 O 5.187296 4.524357 3.663593 3.565792 4.413895 14 H 2.703779 3.362154 3.947228 4.176336 3.639175 15 H 3.362125 2.703724 2.795618 3.639234 4.176370 16 H 3.726982 3.257042 2.134200 1.126357 2.172256 17 H 3.645329 3.167058 2.113125 1.126233 2.166420 18 H 3.257032 3.726963 3.306988 2.172257 1.126357 19 H 3.167073 3.645354 3.286406 2.166419 1.126233 20 H 3.438869 2.136292 1.101900 2.192172 3.526952 21 H 2.186209 1.100148 2.139556 3.496280 3.996980 22 H 1.100148 2.186209 3.393736 3.996978 3.496280 23 H 2.136291 3.438869 3.915891 3.526952 2.192171 6 7 8 9 10 6 C 0.000000 7 O 4.019781 0.000000 8 C 2.869017 2.355828 0.000000 9 C 3.469111 2.355828 1.351110 0.000000 10 C 3.266097 1.410539 1.495565 2.304325 0.000000 11 O 3.663702 2.241341 2.507623 3.506558 1.217565 12 C 4.131643 1.410539 2.304325 1.495565 2.274574 13 O 5.093136 2.241341 3.506558 2.507623 3.405358 14 H 2.795620 3.383662 1.090407 2.217189 2.268372 15 H 3.947239 3.383662 2.217189 1.090408 3.379314 16 H 3.307006 2.699941 3.495039 3.025350 3.325726 17 H 3.286386 4.391731 4.681935 4.345128 4.711278 18 H 2.134200 2.700019 3.025292 3.495060 2.429918 19 H 2.113126 4.391772 4.345113 4.681962 4.132509 20 H 3.915891 4.478172 4.187350 3.279774 4.848924 21 H 3.393736 5.369985 3.874975 3.418247 5.084586 22 H 2.139556 5.370066 3.418331 3.874986 4.499597 23 H 1.101900 4.478348 3.279850 4.187412 3.479119 11 12 13 14 15 11 O 0.000000 12 C 3.405358 0.000000 13 O 4.446546 1.217564 0.000000 14 H 2.930095 3.379314 4.566282 0.000000 15 H 4.566282 2.268373 2.930095 2.758427 0.000000 16 H 4.128271 2.429955 2.638869 4.342783 3.550672 17 H 5.356189 4.132515 4.322353 5.260472 4.633073 18 H 2.638786 3.325822 4.128410 3.550555 4.342810 19 H 4.322323 4.711337 5.356275 4.633021 5.260508 20 H 5.894401 3.478951 3.527133 4.761594 2.972695 21 H 6.054496 4.499476 5.068965 3.851299 2.834063 22 H 5.069126 5.084610 6.054493 2.834171 3.851254 23 H 3.527336 4.849046 5.894523 2.972706 4.761612 16 17 18 19 20 16 H 0.000000 17 H 1.798702 0.000000 18 H 2.266879 2.887356 0.000000 19 H 2.887335 2.250424 1.798700 0.000000 20 H 2.495686 2.521999 4.195087 4.200997 0.000000 21 H 4.184356 4.080246 4.805937 4.711303 2.498918 22 H 4.805960 4.711272 4.184348 4.080258 4.313905 23 H 4.195109 4.200975 2.495697 2.521987 5.015870 21 22 23 21 H 0.000000 22 H 2.465212 0.000000 23 H 4.313904 2.498917 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1501311 0.7930563 0.6352496 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 461.1784376336 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.838338055411E-01 A.U. after 12 cycles Convg = 0.2606D-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=2.53D-01 Max=3.48D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.71D-02 Max=3.24D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.87D-03 Max=4.63D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.21D-04 Max=8.04D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.56D-04 Max=1.80D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.56D-05 Max=1.81D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.89D-06 Max=5.58D-05 LinEq1: Iter= 7 NonCon= 48 RMS=1.03D-06 Max=1.14D-05 LinEq1: Iter= 8 NonCon= 19 RMS=1.36D-07 Max=1.29D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.57D-08 Max=1.13D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.83D-09 Max=1.57D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000548034 0.000036954 0.000422483 2 6 0.000548207 -0.000036908 0.000422615 3 6 0.003142492 -0.000107736 0.001901948 4 6 0.001977273 -0.000010534 0.001249295 5 6 0.001977618 0.000010391 0.001249441 6 6 0.003142372 0.000107522 0.001901859 7 8 -0.000733111 0.000000034 -0.000075111 8 6 -0.003263865 -0.000012361 -0.002570185 9 6 -0.003263752 0.000012497 -0.002570089 10 6 -0.001533500 -0.000000001 -0.000952073 11 8 -0.000790569 -0.000046645 -0.000126557 12 6 -0.001533427 0.000000080 -0.000952031 13 8 -0.000790454 0.000046722 -0.000126494 14 1 -0.000315848 -0.000003066 -0.000256896 15 1 -0.000315812 0.000003078 -0.000256867 16 1 0.000159553 0.000021468 -0.000057273 17 1 0.000023121 -0.000006353 0.000162153 18 1 0.000159586 -0.000021457 -0.000057203 19 1 0.000023218 0.000006333 0.000162152 20 1 0.000437707 0.000016032 0.000267525 21 1 -0.000018232 0.000004117 -0.000003089 22 1 -0.000018278 -0.000004110 -0.000003114 23 1 0.000437667 -0.000016058 0.000267511 ------------------------------------------------------------------- Cartesian Forces: Max 0.003263865 RMS 0.001095071 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: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 5.30573 # 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 2.372660 0.723854 -0.639836 2 6 0 2.372558 -0.724108 -0.639778 3 6 0 1.746915 -1.407982 0.333214 4 6 0 1.116928 -0.760905 1.509311 5 6 0 1.117015 0.761002 1.509238 6 6 0 1.747105 1.407894 0.333095 7 8 0 -2.033609 0.000059 0.315244 8 6 0 -0.503637 0.675425 -1.344009 9 6 0 -0.503674 -0.675444 -1.343987 10 6 0 -1.467825 1.137293 -0.298040 11 8 0 -1.833936 2.223228 0.113148 12 6 0 -1.467886 -1.137225 -0.298002 13 8 0 -1.834055 -2.223127 0.113223 14 1 0 0.071384 1.378996 -1.946791 15 1 0 0.071305 -1.379067 -1.946750 16 1 0 0.057805 -1.132522 1.605656 17 1 0 1.658715 -1.125698 2.426615 18 1 0 0.057933 1.132751 1.605523 19 1 0 1.658820 1.125820 2.426522 20 1 0 1.699989 -2.508820 0.322076 21 1 0 2.879285 -1.232665 -1.473395 22 1 0 2.879465 1.232272 -1.473490 23 1 0 1.700334 2.508738 0.321866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447962 0.000000 3 C 2.425511 1.343810 0.000000 4 C 2.898311 2.489286 1.482834 0.000000 5 C 2.489286 2.898312 2.546429 1.521907 0.000000 6 C 1.343809 2.425511 2.815876 2.546428 1.482834 7 O 4.566318 4.566267 4.034262 3.454092 3.454141 8 C 2.961636 3.275230 3.495518 3.581998 3.282508 9 C 3.275234 2.961585 2.900821 3.282524 3.582025 10 C 3.877767 4.281371 4.148669 3.681117 3.176358 11 O 4.528858 5.191173 5.104567 4.422886 3.577050 12 C 4.281385 3.877691 3.287353 3.176360 3.681182 13 O 5.191170 4.528759 3.679158 3.577074 4.422974 14 H 2.726392 3.380346 3.971533 4.197259 3.663250 15 H 3.380315 2.726337 2.829618 3.663306 4.197292 16 H 3.721145 3.250670 2.132623 1.126554 2.171787 17 H 3.651532 3.173895 2.114188 1.126079 2.166715 18 H 3.250661 3.721128 3.305564 2.171788 1.126554 19 H 3.173909 3.651554 3.287834 2.166715 1.126079 20 H 3.439177 2.136049 1.101894 2.191961 3.527173 21 H 2.186197 1.100145 2.139353 3.496426 3.997049 22 H 1.100145 2.186197 3.393787 3.997048 3.496426 23 H 2.136049 3.439177 3.917013 3.527173 2.191961 6 7 8 9 10 6 C 0.000000 7 O 4.034367 0.000000 8 C 2.900866 2.355856 0.000000 9 C 3.495555 2.355856 1.350869 0.000000 10 C 3.287451 1.410507 1.495671 2.304258 0.000000 11 O 3.679266 2.241248 2.507728 3.506443 1.217526 12 C 4.148745 1.410507 2.304259 1.495671 2.274518 13 O 5.104642 2.241248 3.506443 2.507728 3.405243 14 H 2.829621 3.383677 1.090416 2.216932 2.268472 15 H 3.971542 3.383677 2.216933 1.090416 3.379235 16 H 3.305580 2.705905 3.504913 3.037199 3.332216 17 H 3.287815 4.399827 4.705041 4.369908 4.724418 18 H 2.132623 2.705986 3.037145 3.504937 2.439572 19 H 2.114190 4.399871 4.369894 4.705068 4.147201 20 H 3.917013 4.498253 4.215593 3.315594 4.869674 21 H 3.393787 5.371719 3.886091 3.430984 5.088764 22 H 2.139353 5.371798 3.431067 3.886101 4.504401 23 H 1.101894 4.498427 3.315669 4.215653 3.507474 11 12 13 14 15 11 O 0.000000 12 C 3.405243 0.000000 13 O 4.446355 1.217526 0.000000 14 H 2.930242 3.379235 4.566142 0.000000 15 H 4.566142 2.268472 2.930243 2.758063 0.000000 16 H 4.131262 2.439604 2.644978 4.350609 3.560976 17 H 5.363399 4.147204 4.330770 5.283919 4.659440 18 H 2.644899 3.332315 4.131404 3.560864 4.350638 19 H 4.330744 4.724478 5.363485 4.659390 5.283953 20 H 5.909700 3.507307 3.551719 4.786985 3.012727 21 H 6.055970 4.504282 5.070892 3.863831 2.851359 22 H 5.071051 5.088787 6.055965 2.851467 3.863784 23 H 3.551921 4.869794 5.909821 3.012740 4.787001 16 17 18 19 20 16 H 0.000000 17 H 1.799147 0.000000 18 H 2.265273 2.887436 0.000000 19 H 2.887417 2.251518 1.799146 0.000000 20 H 2.497707 2.518693 4.195786 4.200118 0.000000 21 H 4.177479 4.087947 4.799475 4.718192 2.498604 22 H 4.799496 4.718165 4.177472 4.087958 4.314046 23 H 4.195806 4.200098 2.497718 2.518682 5.017557 21 22 23 21 H 0.000000 22 H 2.464938 0.000000 23 H 4.314045 2.498604 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1471896 0.7873530 0.6324502 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 460.6009585722 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.845453939424E-01 A.U. after 12 cycles Convg = 0.2415D-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=2.53D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.70D-02 Max=3.27D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.80D-03 Max=4.48D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.08D-04 Max=7.94D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.54D-04 Max=1.77D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.55D-05 Max=1.94D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.03D-06 Max=5.78D-05 LinEq1: Iter= 7 NonCon= 48 RMS=1.02D-06 Max=1.12D-05 LinEq1: Iter= 8 NonCon= 17 RMS=1.34D-07 Max=1.26D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.54D-08 Max=1.15D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.79D-09 Max=1.59D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000612300 0.000030344 0.000455130 2 6 0.000612447 -0.000030315 0.000455240 3 6 0.002856173 -0.000077947 0.001714165 4 6 0.001886264 -0.000009000 0.001173617 5 6 0.001886528 0.000008869 0.001173730 6 6 0.002856057 0.000077755 0.001714084 7 8 -0.000688637 0.000000032 -0.000073441 8 6 -0.003074640 -0.000008096 -0.002386425 9 6 -0.003074541 0.000008224 -0.002386343 10 6 -0.001427040 -0.000000755 -0.000872279 11 8 -0.000772121 -0.000044856 -0.000144920 12 6 -0.001426974 0.000000830 -0.000872242 13 8 -0.000772029 0.000044929 -0.000144873 14 1 -0.000310508 -0.000002864 -0.000248315 15 1 -0.000310476 0.000002875 -0.000248291 16 1 0.000153933 0.000018825 -0.000040038 17 1 0.000036843 -0.000006057 0.000146078 18 1 0.000153959 -0.000018818 -0.000039980 19 1 0.000036921 0.000006043 0.000146076 20 1 0.000388539 0.000016533 0.000234938 21 1 -0.000005732 0.000003586 0.000004592 22 1 -0.000005769 -0.000003581 0.000004572 23 1 0.000388504 -0.000016555 0.000234925 ------------------------------------------------------------------- Cartesian Forces: Max 0.003074640 RMS 0.001019206 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: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 5.57104 # 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 2.375752 0.723910 -0.637763 2 6 0 2.375651 -0.724165 -0.637704 3 6 0 1.759626 -1.408296 0.340964 4 6 0 1.125567 -0.760898 1.514610 5 6 0 1.125655 0.760995 1.514538 6 6 0 1.759815 1.408208 0.340845 7 8 0 -2.035987 0.000059 0.315062 8 6 0 -0.517626 0.675319 -1.354904 9 6 0 -0.517663 -0.675337 -1.354882 10 6 0 -1.474282 1.137264 -0.301936 11 8 0 -1.836633 2.223131 0.112641 12 6 0 -1.474343 -1.137196 -0.301897 13 8 0 -1.836752 -2.223029 0.112717 14 1 0 0.054660 1.378856 -1.960331 15 1 0 0.054583 -1.378926 -1.960288 16 1 0 0.065353 -1.131764 1.603790 17 1 0 1.661504 -1.126225 2.434954 18 1 0 0.065482 1.131993 1.603660 19 1 0 1.661612 1.126345 2.434860 20 1 0 1.720271 -2.509459 0.334442 21 1 0 2.879484 -1.232539 -1.473179 22 1 0 2.879662 1.232146 -1.473276 23 1 0 1.720614 2.509375 0.334231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448075 0.000000 3 C 2.425659 1.343620 0.000000 4 C 2.898332 2.489280 1.482768 0.000000 5 C 2.489280 2.898333 2.546570 1.521893 0.000000 6 C 1.343620 2.425659 2.816504 2.546570 1.482767 7 O 4.571135 4.571084 4.048557 3.466034 3.466085 8 C 2.981324 3.293020 3.521832 3.605124 3.307781 9 C 3.293024 2.981274 2.932434 3.307795 3.605151 10 C 3.886696 4.289481 4.165496 3.696225 3.193874 11 O 4.533757 5.195470 5.115904 4.432220 3.588636 12 C 4.289494 3.886620 3.308372 3.193874 3.696290 13 O 5.195466 4.533659 3.694566 3.588658 4.432308 14 H 2.750565 3.399859 3.996385 4.219077 3.688292 15 H 3.399827 2.750509 2.864227 3.688344 4.219108 16 H 3.715647 3.244674 2.131141 1.126743 2.171346 17 H 3.657149 3.180077 2.115180 1.125933 2.167002 18 H 3.244665 3.715631 3.304178 2.171347 1.126742 19 H 3.180088 3.657170 3.289136 2.167001 1.125933 20 H 3.439406 2.135852 1.101885 2.191788 3.527331 21 H 2.186175 1.100141 2.139180 3.496506 3.997067 22 H 1.100141 2.186175 3.393801 3.997066 3.496506 23 H 2.135851 3.439406 3.917871 3.527331 2.191787 6 7 8 9 10 6 C 0.000000 7 O 4.048661 0.000000 8 C 2.932479 2.355882 0.000000 9 C 3.521868 2.355882 1.350656 0.000000 10 C 3.308469 1.410472 1.495769 2.304200 0.000000 11 O 3.694674 2.241152 2.507826 3.506340 1.217489 12 C 4.165571 1.410472 2.304201 1.495770 2.274460 13 O 5.115977 2.241152 3.506341 2.507826 3.405127 14 H 2.864233 3.383681 1.090422 2.216717 2.268547 15 H 3.996392 3.383681 2.216717 1.090422 3.379168 16 H 3.304193 2.712466 3.515578 3.049914 3.339275 17 H 3.289119 4.408389 4.728339 4.394875 4.737837 18 H 2.131141 2.712550 3.049864 3.515604 2.449938 19 H 2.115181 4.408435 4.394863 4.728366 4.162212 20 H 3.917871 4.517469 4.243216 3.350546 4.889656 21 H 3.393801 5.373914 3.897982 3.444571 5.093433 22 H 2.139180 5.373992 3.444653 3.897990 4.509753 23 H 1.101885 4.517640 3.350620 4.243274 3.534792 11 12 13 14 15 11 O 0.000000 12 C 3.405127 0.000000 13 O 4.446160 1.217489 0.000000 14 H 2.930359 3.379168 4.566021 0.000000 15 H 4.566021 2.268548 2.930359 2.757783 0.000000 16 H 4.134779 2.449967 2.651822 4.359621 3.572655 17 H 5.371059 4.162212 4.339765 5.308099 4.686599 18 H 2.651746 3.339376 4.134923 3.572547 4.359652 19 H 4.339742 4.737898 5.371146 4.686552 5.308132 20 H 5.924370 3.534627 3.575418 4.812404 3.052606 21 H 6.057907 4.509634 5.073363 3.877671 2.870326 22 H 5.073522 5.093454 6.057901 2.870433 3.877622 23 H 3.575617 4.889774 5.924489 3.052620 4.812418 16 17 18 19 20 16 H 0.000000 17 H 1.799600 0.000000 18 H 2.263758 2.887539 0.000000 19 H 2.887522 2.252570 1.799599 0.000000 20 H 2.499608 2.515739 4.196357 4.199318 0.000000 21 H 4.170999 4.094910 4.793387 4.724439 2.498358 22 H 4.793407 4.724414 4.170992 4.094920 4.314120 23 H 4.196375 4.199299 2.499618 2.515729 5.018833 21 22 23 21 H 0.000000 22 H 2.464685 0.000000 23 H 4.314120 2.498357 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1443316 0.7816177 0.6295935 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 460.0208222382 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.852073100348E-01 A.U. after 12 cycles Convg = 0.2242D-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=3.70D-02 Max=3.30D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.74D-03 Max=4.35D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.96D-04 Max=7.90D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.53D-04 Max=1.74D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.55D-05 Max=2.02D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.11D-06 Max=5.91D-05 LinEq1: Iter= 7 NonCon= 48 RMS=1.02D-06 Max=1.09D-05 LinEq1: Iter= 8 NonCon= 17 RMS=1.33D-07 Max=1.22D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.52D-08 Max=1.20D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.74D-09 Max=1.59D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000675193 0.000024307 0.000483212 2 6 0.000675314 -0.000024294 0.000483300 3 6 0.002593230 -0.000055245 0.001543753 4 6 0.001786922 -0.000007575 0.001096069 5 6 0.001787123 0.000007455 0.001096155 6 6 0.002593115 0.000055072 0.001543676 7 8 -0.000633213 0.000000031 -0.000058608 8 6 -0.002904492 -0.000004602 -0.002222614 9 6 -0.002904405 0.000004724 -0.002222541 10 6 -0.001329044 -0.000001556 -0.000799997 11 8 -0.000745971 -0.000042171 -0.000155788 12 6 -0.001328986 0.000001628 -0.000799964 13 8 -0.000745897 0.000042240 -0.000155756 14 1 -0.000304362 -0.000002950 -0.000238675 15 1 -0.000304334 0.000002961 -0.000238655 16 1 0.000147129 0.000016355 -0.000025655 17 1 0.000047210 -0.000005651 0.000131479 18 1 0.000147147 -0.000016353 -0.000025608 19 1 0.000047271 0.000005640 0.000131477 20 1 0.000343819 0.000015905 0.000205719 21 1 0.000006738 0.000003094 0.000011664 22 1 0.000006707 -0.000003090 0.000011648 23 1 0.000343788 -0.000015925 0.000205707 ------------------------------------------------------------------- Cartesian Forces: Max 0.002904492 RMS 0.000949676 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= -0.0000001578 Current lowest Hessian eigenvalue = 0.0000003131 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: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 5.83636 # 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 2.379369 0.723955 -0.635386 2 6 0 2.379268 -0.724209 -0.635327 3 6 0 1.772013 -1.408536 0.348451 4 6 0 1.134323 -0.760893 1.519912 5 6 0 1.134412 0.760989 1.519840 6 6 0 1.772202 1.408446 0.348331 7 8 0 -2.038315 0.000060 0.314945 8 6 0 -0.531829 0.675225 -1.365816 9 6 0 -0.531866 -0.675243 -1.365794 10 6 0 -1.480746 1.137234 -0.305767 11 8 0 -1.839416 2.223035 0.112068 12 6 0 -1.480807 -1.137166 -0.305728 13 8 0 -1.839535 -2.222933 0.112144 14 1 0 0.037128 1.378760 -1.974379 15 1 0 0.037052 -1.378829 -1.974334 16 1 0 0.073144 -1.131057 1.602542 17 1 0 1.664955 -1.126722 2.442960 18 1 0 0.073275 1.131286 1.602413 19 1 0 1.665066 1.126843 2.442865 20 1 0 1.739524 -2.509927 0.346060 21 1 0 2.880417 -1.232422 -1.472506 22 1 0 2.880594 1.232029 -1.472603 23 1 0 1.739865 2.509841 0.345849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448164 0.000000 3 C 2.425764 1.343458 0.000000 4 C 2.898314 2.489234 1.482704 0.000000 5 C 2.489235 2.898314 2.546670 1.521883 0.000000 6 C 1.343458 2.425764 2.816982 2.546670 1.482704 7 O 4.576361 4.576311 4.062495 3.478020 3.478072 8 C 3.001829 3.311574 3.548022 3.628488 3.333276 9 C 3.311576 3.001779 2.963817 3.333289 3.628515 10 C 3.896144 4.298057 4.182032 3.711412 3.211457 11 O 4.539171 5.200206 5.127046 4.441731 3.600424 12 C 4.298070 3.896069 3.329029 3.211456 3.711477 13 O 5.200202 4.539073 3.709766 3.600445 4.441820 14 H 2.776286 3.420696 4.021739 4.241700 3.714194 15 H 3.420662 2.776228 2.899363 3.714244 4.241730 16 H 3.710534 3.239103 2.129764 1.126920 2.170937 17 H 3.662186 3.185610 2.116093 1.125797 2.167275 18 H 3.239094 3.710518 3.302851 2.170938 1.126920 19 H 3.185620 3.662205 3.290312 2.167274 1.125796 20 H 3.439568 2.135692 1.101873 2.191646 3.527437 21 H 2.186145 1.100136 2.139032 3.496534 3.997044 22 H 1.100136 2.186145 3.393785 3.997043 3.496534 23 H 2.135691 3.439568 3.918510 3.527437 2.191646 6 7 8 9 10 6 C 0.000000 7 O 4.062598 0.000000 8 C 2.963862 2.355908 0.000000 9 C 3.548057 2.355908 1.350467 0.000000 10 C 3.329125 1.410436 1.495861 2.304149 0.000000 11 O 3.709874 2.241057 2.507916 3.506248 1.217453 12 C 4.182105 1.410436 2.304150 1.495862 2.274400 13 O 5.127119 2.241057 3.506248 2.507916 3.405011 14 H 2.899370 3.383678 1.090423 2.216542 2.268600 15 H 4.021744 3.383678 2.216542 1.090423 3.379113 16 H 3.302865 2.719483 3.527009 3.063465 3.346843 17 H 3.290297 4.417272 4.751804 4.420006 4.751466 18 H 2.129764 2.719570 3.063418 3.527037 2.460929 19 H 2.116094 4.417320 4.419996 4.751831 4.177466 20 H 3.918510 4.535754 4.270217 3.384630 4.908849 21 H 3.393785 5.376608 3.910745 3.459120 5.098657 22 H 2.139032 5.376685 3.459201 3.910751 4.515727 23 H 1.101873 4.535923 3.384703 4.270274 3.561038 11 12 13 14 15 11 O 0.000000 12 C 3.405011 0.000000 13 O 4.445968 1.217453 0.000000 14 H 2.930440 3.379113 4.565921 0.000000 15 H 4.565921 2.268600 2.930441 2.757589 0.000000 16 H 4.138759 2.460954 2.659289 4.369764 3.585629 17 H 5.379084 4.177464 4.349233 5.332930 4.714458 18 H 2.659217 3.346946 4.138904 3.585526 4.369795 19 H 4.349212 4.751528 5.379172 4.714413 5.332961 20 H 5.938391 3.560875 3.598158 4.837817 3.092252 21 H 6.060354 4.515609 5.076433 3.892871 2.891019 22 H 5.076591 5.098677 6.060347 2.891126 3.892820 23 H 3.598356 4.908966 5.938508 3.092267 4.837828 16 17 18 19 20 16 H 0.000000 17 H 1.800051 0.000000 18 H 2.262342 2.887657 0.000000 19 H 2.887641 2.253565 1.800049 0.000000 20 H 2.501370 2.513126 4.196812 4.198598 0.000000 21 H 4.164970 4.101145 4.787723 4.730046 2.498167 22 H 4.787741 4.730024 4.164963 4.101154 4.314141 23 H 4.196829 4.198581 2.501378 2.513117 5.019768 21 22 23 21 H 0.000000 22 H 2.464452 0.000000 23 H 4.314141 2.498166 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1415570 0.7758645 0.6266856 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 459.4391307452 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.858238992469E-01 A.U. after 12 cycles Convg = 0.2153D-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=3.69D-02 Max=3.35D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.68D-03 Max=4.23D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.84D-04 Max=7.87D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.52D-04 Max=1.71D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.55D-05 Max=2.08D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.17D-06 Max=5.98D-05 LinEq1: Iter= 7 NonCon= 48 RMS=1.01D-06 Max=1.07D-05 LinEq1: Iter= 8 NonCon= 17 RMS=1.32D-07 Max=1.21D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.50D-08 Max=1.23D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.70D-09 Max=1.55D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000735459 0.000018826 0.000506782 2 6 0.000735565 -0.000018827 0.000506857 3 6 0.002352743 -0.000038364 0.001389732 4 6 0.001681679 -0.000006287 0.001017692 5 6 0.001681827 0.000006176 0.001017756 6 6 0.002352632 0.000038209 0.001389663 7 8 -0.000569768 0.000000029 -0.000034645 8 6 -0.002751347 -0.000001694 -0.002076133 9 6 -0.002751270 0.000001811 -0.002076070 10 6 -0.001238640 -0.000002366 -0.000734371 11 8 -0.000713936 -0.000039070 -0.000160168 12 6 -0.001238589 0.000002434 -0.000734343 13 8 -0.000713877 0.000039136 -0.000160146 14 1 -0.000297660 -0.000003296 -0.000228397 15 1 -0.000297636 0.000003306 -0.000228382 16 1 0.000139452 0.000014072 -0.000013936 17 1 0.000054580 -0.000005158 0.000118212 18 1 0.000139465 -0.000014074 -0.000013899 19 1 0.000054627 0.000005150 0.000118209 20 1 0.000303386 0.000014497 0.000179693 21 1 0.000018989 0.000002637 0.000018113 22 1 0.000018964 -0.000002635 0.000018100 23 1 0.000303358 -0.000014514 0.000179682 ------------------------------------------------------------------- Cartesian Forces: Max 0.002751347 RMS 0.000886061 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: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 6.10167 # 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 2.383546 0.723989 -0.632701 2 6 0 2.383446 -0.724243 -0.632641 3 6 0 1.784061 -1.408714 0.355664 4 6 0 1.143127 -0.760889 1.525176 5 6 0 1.143217 0.760985 1.525104 6 6 0 1.784250 1.408624 0.355544 7 8 0 -2.040544 0.000060 0.314933 8 6 0 -0.546264 0.675141 -1.376759 9 6 0 -0.546299 -0.675158 -1.376736 10 6 0 -1.487211 1.137204 -0.309531 11 8 0 -1.842259 2.222942 0.111448 12 6 0 -1.487271 -1.137135 -0.309492 13 8 0 -1.842378 -2.222840 0.111523 14 1 0 0.018821 1.378706 -1.988883 15 1 0 0.018747 -1.378774 -1.988838 16 1 0 0.081100 -1.130403 1.601853 17 1 0 1.668972 -1.127185 2.450622 18 1 0 0.081232 1.130632 1.601726 19 1 0 1.669086 1.127305 2.450527 20 1 0 1.757724 -2.510257 0.356930 21 1 0 2.882166 -1.232315 -1.471347 22 1 0 2.882341 1.231922 -1.471445 23 1 0 1.758063 2.510170 0.356718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448232 0.000000 3 C 2.425833 1.343320 0.000000 4 C 2.898264 2.489158 1.482643 0.000000 5 C 2.489158 2.898264 2.546736 1.521874 0.000000 6 C 1.343320 2.425833 2.817337 2.546736 1.482643 7 O 4.581992 4.581942 4.076016 3.489913 3.489965 8 C 3.023209 3.330943 3.574095 3.652047 3.358947 9 C 3.330945 3.023159 2.994978 3.358959 3.652074 10 C 3.906141 4.307130 4.198262 3.726605 3.229021 11 O 4.545112 5.205396 5.137973 4.451338 3.612314 12 C 4.307142 3.906066 3.349299 3.229018 3.726670 13 O 5.205391 4.545015 3.724710 3.612333 4.451427 14 H 2.803535 3.442853 4.047552 4.265037 3.740849 15 H 3.442817 2.803476 2.934948 3.740896 4.265066 16 H 3.705841 3.233995 2.128502 1.127085 2.170560 17 H 3.666653 3.190509 2.116921 1.125672 2.167530 18 H 3.233987 3.705826 3.301602 2.170560 1.127085 19 H 3.190519 3.666670 3.291362 2.167530 1.125672 20 H 3.439675 2.135562 1.101858 2.191532 3.527502 21 H 2.186109 1.100130 2.138906 3.496519 3.996987 22 H 1.100130 2.186109 3.393745 3.996987 3.496519 23 H 2.135561 3.439675 3.918970 3.527502 2.191532 6 7 8 9 10 6 C 0.000000 7 O 4.076119 0.000000 8 C 2.995023 2.355934 0.000000 9 C 3.574129 2.355934 1.350299 0.000000 10 C 3.349395 1.410400 1.495948 2.304104 0.000000 11 O 3.724817 2.240966 2.507998 3.506164 1.217419 12 C 4.198334 1.410400 2.304105 1.495948 2.274339 13 O 5.138045 2.240966 3.506164 2.507998 3.404898 14 H 2.934957 3.383669 1.090422 2.216403 2.268630 15 H 4.047556 3.383669 2.216403 1.090422 3.379072 16 H 3.301615 2.726808 3.539166 3.077802 3.354851 17 H 3.291347 4.426326 4.775405 4.445270 4.765227 18 H 2.128502 2.726897 3.077758 3.539196 2.472440 19 H 2.116922 4.426376 4.445261 4.775432 4.192878 20 H 3.918970 4.553052 4.296602 3.417851 4.927244 21 H 3.393745 5.379834 3.924470 3.474730 5.104497 22 H 2.138906 5.379910 3.474810 3.924475 4.522389 23 H 1.101858 4.553220 3.417923 4.296657 3.586185 11 12 13 14 15 11 O 0.000000 12 C 3.404898 0.000000 13 O 4.445783 1.217419 0.000000 14 H 2.930486 3.379072 4.565841 0.000000 15 H 4.565841 2.268630 2.930486 2.757479 0.000000 16 H 4.143132 2.472462 2.667259 4.380969 3.599810 17 H 5.387378 4.192875 4.359062 5.358330 4.742926 18 H 2.667188 3.354955 4.143278 3.599710 4.381001 19 H 4.359044 4.765290 5.387466 4.742883 5.358359 20 H 5.951748 3.586024 3.619884 4.863193 3.131600 21 H 6.063352 4.522272 5.080150 3.909478 2.913489 22 H 5.080307 5.104516 6.063344 2.913595 3.909425 23 H 3.620080 4.927359 5.951864 3.131616 4.863202 16 17 18 19 20 16 H 0.000000 17 H 1.800488 0.000000 18 H 2.261035 2.887781 0.000000 19 H 2.887766 2.254490 1.800487 0.000000 20 H 2.502977 2.510839 4.197167 4.197959 0.000000 21 H 4.159436 4.106669 4.782523 4.735025 2.498020 22 H 4.782541 4.735004 4.159430 4.106678 4.314119 23 H 4.197182 4.197943 2.502985 2.510831 5.020427 21 22 23 21 H 0.000000 22 H 2.464237 0.000000 23 H 4.314119 2.498019 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1388660 0.7701082 0.6237334 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 458.8571056142 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.863992463381E-01 A.U. after 11 cycles Convg = 0.9334D-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=3.69D-02 Max=3.39D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.62D-03 Max=4.11D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.73D-04 Max=7.85D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.51D-04 Max=1.69D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.56D-05 Max=2.09D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.20D-06 Max=6.01D-05 LinEq1: Iter= 7 NonCon= 48 RMS=1.00D-06 Max=1.04D-05 LinEq1: Iter= 8 NonCon= 17 RMS=1.31D-07 Max=1.20D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.47D-08 Max=1.23D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.66D-09 Max=1.47D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000791826 0.000013932 0.000525989 2 6 0.000791918 -0.000013944 0.000526051 3 6 0.002134106 -0.000026149 0.001251262 4 6 0.001572895 -0.000005156 0.000939586 5 6 0.001573000 0.000005053 0.000939632 6 6 0.002133999 0.000026009 0.001251198 7 8 -0.000501045 0.000000027 -0.000004944 8 6 -0.002613479 0.000000749 -0.001944846 9 6 -0.002613421 -0.000000636 -0.001944800 10 6 -0.001155174 -0.000003138 -0.000674786 11 8 -0.000677558 -0.000035903 -0.000159087 12 6 -0.001155134 0.000003205 -0.000674762 13 8 -0.000677510 0.000035966 -0.000159072 14 1 -0.000290629 -0.000003866 -0.000217816 15 1 -0.000290610 0.000003875 -0.000217805 16 1 0.000131191 0.000011993 -0.000004700 17 1 0.000059294 -0.000004606 0.000106174 18 1 0.000131200 -0.000011998 -0.000004672 19 1 0.000059328 0.000004601 0.000106171 20 1 0.000267117 0.000012621 0.000156696 21 1 0.000030807 0.000002214 0.000023927 22 1 0.000030787 -0.000002212 0.000023918 23 1 0.000267094 -0.000012637 0.000156687 ------------------------------------------------------------------- Cartesian Forces: Max 0.002613479 RMS 0.000828067 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: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 6.36699 # 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 2.388310 0.724013 -0.629705 2 6 0 2.388210 -0.724268 -0.629645 3 6 0 1.795758 -1.408842 0.362599 4 6 0 1.151908 -0.760886 1.530363 5 6 0 1.151998 0.760981 1.530292 6 6 0 1.795946 1.408751 0.362479 7 8 0 -2.042627 0.000060 0.315061 8 6 0 -0.560942 0.675065 -1.387740 9 6 0 -0.560977 -0.675082 -1.387717 10 6 0 -1.493666 1.137173 -0.313224 11 8 0 -1.845134 2.222856 0.110799 12 6 0 -1.493726 -1.137104 -0.313185 13 8 0 -1.845252 -2.222754 0.110874 14 1 0 -0.000225 1.378690 -2.003794 15 1 0 -0.000298 -1.378757 -2.003748 16 1 0 0.089141 -1.129807 1.601654 17 1 0 1.673450 -1.127607 2.457937 18 1 0 0.089274 1.130035 1.601529 19 1 0 1.673566 1.127726 2.457841 20 1 0 1.774862 -2.510478 0.367063 21 1 0 2.884796 -1.232216 -1.469682 22 1 0 2.884971 1.231824 -1.469782 23 1 0 1.775200 2.510390 0.366850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448281 0.000000 3 C 2.425873 1.343202 0.000000 4 C 2.898191 2.489060 1.482586 0.000000 5 C 2.489060 2.898191 2.546775 1.521867 0.000000 6 C 1.343202 2.425873 2.817594 2.546775 1.482586 7 O 4.588016 4.587967 4.089066 3.501579 3.501631 8 C 3.045504 3.351170 3.600055 3.675750 3.384739 9 C 3.351171 3.045455 3.025923 3.384750 3.675777 10 C 3.916708 4.316717 4.214172 3.741725 3.246477 11 O 4.551584 5.211046 5.148663 4.460957 3.624202 12 C 4.316729 3.916633 3.369159 3.246474 3.741790 13 O 5.211040 4.551487 3.739354 3.624221 4.461046 14 H 2.832281 3.466315 4.073783 4.288993 3.768149 15 H 3.466278 2.832222 2.970912 3.768194 4.289021 16 H 3.701593 3.229378 2.127360 1.127236 2.170216 17 H 3.670566 3.194797 2.117662 1.125559 2.167764 18 H 3.229370 3.701579 3.300444 2.170216 1.127235 19 H 3.194806 3.670582 3.292286 2.167764 1.125559 20 H 3.439738 2.135455 1.101843 2.191440 3.527535 21 H 2.186068 1.100123 2.138798 3.496473 3.996907 22 H 1.100123 2.186068 3.393688 3.996907 3.496473 23 H 2.135455 3.439738 3.919289 3.527535 2.191440 6 7 8 9 10 6 C 0.000000 7 O 4.089169 0.000000 8 C 3.025968 2.355962 0.000000 9 C 3.600088 2.355962 1.350148 0.000000 10 C 3.369254 1.410365 1.496029 2.304065 0.000000 11 O 3.739461 2.240881 2.508071 3.506088 1.217387 12 C 4.214243 1.410365 2.304065 1.496029 2.274278 13 O 5.148733 2.240881 3.506088 2.508072 3.404788 14 H 2.970922 3.383655 1.090419 2.216298 2.268640 15 H 4.073785 3.383655 2.216298 1.090419 3.379042 16 H 3.300457 2.734292 3.551992 3.092857 3.363218 17 H 3.292273 4.435400 4.799100 4.470626 4.779036 18 H 2.127359 2.734382 3.092816 3.552023 2.484357 19 H 2.117663 4.435451 4.470618 4.799127 4.208355 20 H 3.919289 4.569324 4.322383 3.450228 4.944838 21 H 3.393688 5.383616 3.939232 3.491486 5.111002 22 H 2.138798 5.383691 3.491565 3.939236 4.529795 23 H 1.101843 4.569491 3.450299 4.322437 3.610223 11 12 13 14 15 11 O 0.000000 12 C 3.404788 0.000000 13 O 4.445609 1.217387 0.000000 14 H 2.930496 3.379042 4.565780 0.000000 15 H 4.565779 2.268640 2.930497 2.757447 0.000000 16 H 4.147820 2.484377 2.675600 4.393154 3.615093 17 H 5.395840 4.208350 4.369132 5.384213 4.771911 18 H 2.675531 3.363323 4.147967 3.614996 4.393186 19 H 4.369115 4.779099 5.395929 4.771871 5.384241 20 H 5.964435 3.610064 3.640555 4.888509 3.170604 21 H 6.066934 4.529679 5.084553 3.927525 2.937766 22 H 5.084709 5.111020 6.066925 2.937872 3.927471 23 H 3.640750 4.944951 5.964549 3.170621 4.888517 16 17 18 19 20 16 H 0.000000 17 H 1.800906 0.000000 18 H 2.259841 2.887905 0.000000 19 H 2.887891 2.255334 1.800905 0.000000 20 H 2.504421 2.508858 4.197433 4.197397 0.000000 21 H 4.154430 4.111508 4.777815 4.739393 2.497907 22 H 4.777832 4.739374 4.154423 4.111515 4.314065 23 H 4.197448 4.197382 2.504428 2.508850 5.020868 21 22 23 21 H 0.000000 22 H 2.464040 0.000000 23 H 4.314065 2.497907 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1362590 0.7643639 0.6207446 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 458.2760904701 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.869372267494E-01 A.U. after 11 cycles Convg = 0.8695D-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=2.52D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.69D-02 Max=3.44D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.57D-03 Max=4.18D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.63D-04 Max=7.84D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.50D-04 Max=1.66D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.56D-05 Max=2.16D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.22D-06 Max=6.01D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.96D-07 Max=1.02D-05 LinEq1: Iter= 8 NonCon= 17 RMS=1.30D-07 Max=1.18D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.44D-08 Max=1.20D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.63D-09 Max=1.40D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000843095 0.000009670 0.000541061 2 6 0.000843174 -0.000009691 0.000541112 3 6 0.001936784 -0.000017562 0.001127521 4 6 0.001462813 -0.000004198 0.000862840 5 6 0.001462882 0.000004101 0.000862870 6 6 0.001936683 0.000017435 0.001127464 7 8 -0.000429512 0.000000026 0.000027631 8 6 -0.002489411 0.000002825 -0.001826959 9 6 -0.002489356 -0.000002718 -0.001826916 10 6 -0.001078134 -0.000003869 -0.000620727 11 8 -0.000638142 -0.000032900 -0.000153593 12 6 -0.001078100 0.000003931 -0.000620710 13 8 -0.000638105 0.000032962 -0.000153584 14 1 -0.000283453 -0.000004616 -0.000207189 15 1 -0.000283436 0.000004625 -0.000207181 16 1 0.000122603 0.000010131 0.000002239 17 1 0.000061677 -0.000004023 0.000095292 18 1 0.000122609 -0.000010137 0.000002261 19 1 0.000061703 0.000004019 0.000095289 20 1 0.000234881 0.000010547 0.000136549 21 1 0.000041953 0.000001826 0.000029099 22 1 0.000041936 -0.000001826 0.000029091 23 1 0.000234858 -0.000010561 0.000136540 ------------------------------------------------------------------- Cartesian Forces: Max 0.002489411 RMS 0.000775446 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: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 6.63230 # 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 2.393675 0.724030 -0.626405 2 6 0 2.393576 -0.724285 -0.626344 3 6 0 1.807097 -1.408932 0.369256 4 6 0 1.160598 -0.760884 1.535435 5 6 0 1.160689 0.760978 1.535364 6 6 0 1.807284 1.408841 0.369135 7 8 0 -2.044522 0.000060 0.315359 8 6 0 -0.575872 0.674998 -1.398764 9 6 0 -0.575907 -0.675014 -1.398740 10 6 0 -1.500103 1.137143 -0.316844 11 8 0 -1.848013 2.222776 0.110140 12 6 0 -1.500163 -1.137073 -0.316805 13 8 0 -1.848131 -2.222673 0.110216 14 1 0 -0.019971 1.378708 -2.019063 15 1 0 -0.020044 -1.378774 -2.019015 16 1 0 0.097187 -1.129269 1.601863 17 1 0 1.678273 -1.127986 2.464901 18 1 0 0.097320 1.129496 1.601740 19 1 0 1.678390 1.128105 2.464805 20 1 0 1.790949 -2.510616 0.376480 21 1 0 2.888358 -1.232126 -1.467501 22 1 0 2.888531 1.231733 -1.467601 23 1 0 1.791286 2.510527 0.376267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448315 0.000000 3 C 2.425890 1.343101 0.000000 4 C 2.898102 2.488948 1.482532 0.000000 5 C 2.488948 2.898103 2.546794 1.521861 0.000000 6 C 1.343101 2.425890 2.817773 2.546794 1.482532 7 O 4.594414 4.594365 4.101601 3.512893 3.512945 8 C 3.068738 3.372276 3.625907 3.699541 3.410592 9 C 3.372276 3.068689 3.056658 3.410602 3.699568 10 C 3.927849 4.326828 4.229752 3.756697 3.263738 11 O 4.558581 5.217150 5.159096 4.470507 3.635987 12 C 4.326839 3.927775 3.388592 3.263734 3.756762 13 O 5.217144 4.558483 3.753661 3.636005 4.470595 14 H 2.862479 3.491053 4.100388 4.313473 3.795984 15 H 3.491016 2.862420 3.007190 3.796027 4.313500 16 H 3.697804 3.225263 2.126341 1.127370 2.169906 17 H 3.673953 3.198504 2.118314 1.125459 2.167975 18 H 3.225256 3.697790 3.299390 2.169906 1.127370 19 H 3.198513 3.673968 3.293091 2.167975 1.125459 20 H 3.439767 2.135368 1.101826 2.191366 3.527544 21 H 2.186024 1.100116 2.138706 3.496405 3.996811 22 H 1.100116 2.186024 3.393620 3.996811 3.496405 23 H 2.135368 3.439766 3.919498 3.527544 2.191365 6 7 8 9 10 6 C 0.000000 7 O 4.101703 0.000000 8 C 3.056702 2.355990 0.000000 9 C 3.625939 2.355990 1.350012 0.000000 10 C 3.388687 1.410329 1.496105 2.304029 0.000000 11 O 3.753767 2.240802 2.508137 3.506018 1.217356 12 C 4.229823 1.410329 2.304029 1.496106 2.274216 13 O 5.159166 2.240802 3.506018 2.508137 3.404683 14 H 3.007202 3.383637 1.090414 2.216222 2.268632 15 H 4.100389 3.383637 2.216222 1.090414 3.379024 16 H 3.299401 2.741787 3.565410 3.108541 3.371853 17 H 3.293078 4.444347 4.822844 4.496024 4.792805 18 H 2.126340 2.741877 3.108501 3.565442 2.496554 19 H 2.118314 4.444398 4.496017 4.822870 4.223798 20 H 3.919498 4.584547 4.347583 3.481789 4.961640 21 H 3.393620 5.387966 3.955089 3.509449 5.118206 22 H 2.138706 5.388040 3.509527 3.955093 4.537984 23 H 1.101826 4.584712 3.481859 4.347635 3.633158 11 12 13 14 15 11 O 0.000000 12 C 3.404683 0.000000 13 O 4.445449 1.217356 0.000000 14 H 2.930477 3.379024 4.565736 0.000000 15 H 4.565735 2.268633 2.930477 2.757482 0.000000 16 H 4.152739 2.496573 2.684177 4.406220 3.631357 17 H 5.404368 4.223792 4.379316 5.410497 4.801320 18 H 2.684111 3.371959 4.152887 3.631263 4.406253 19 H 4.379300 4.792868 5.404457 4.801281 5.410523 20 H 5.976453 3.633000 3.660153 4.913746 3.209231 21 H 6.071121 4.537869 5.089667 3.947030 2.963861 22 H 5.089822 5.118223 6.071112 2.963967 3.946975 23 H 3.660345 4.961752 5.976565 3.209248 4.913752 16 17 18 19 20 16 H 0.000000 17 H 1.801296 0.000000 18 H 2.258765 2.888024 0.000000 19 H 2.888011 2.256091 1.801295 0.000000 20 H 2.505697 2.507162 4.197626 4.196911 0.000000 21 H 4.149965 4.115694 4.773614 4.743178 2.497822 22 H 4.773630 4.743160 4.149959 4.115701 4.313989 23 H 4.197639 4.196897 2.505704 2.507155 5.021144 21 22 23 21 H 0.000000 22 H 2.463859 0.000000 23 H 4.313989 2.497821 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1337367 0.7586470 0.6177279 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 457.6975283992 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.874415086371E-01 A.U. after 11 cycles Convg = 0.8483D-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=2.52D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=3.48D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.53D-03 Max=4.24D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.53D-04 Max=7.83D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.49D-04 Max=1.64D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.57D-05 Max=2.24D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.22D-06 Max=6.00D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.90D-07 Max=9.92D-06 LinEq1: Iter= 8 NonCon= 17 RMS=1.29D-07 Max=1.17D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.42D-08 Max=1.16D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.59D-09 Max=1.37D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000888220 0.000006078 0.000552290 2 6 0.000888290 -0.000006108 0.000552334 3 6 0.001760089 -0.000011700 0.001017609 4 6 0.001353428 -0.000003403 0.000788421 5 6 0.001353470 0.000003314 0.000788440 6 6 0.001759992 0.000011587 0.001017557 7 8 -0.000357292 0.000000024 0.000060790 8 6 -0.002377727 0.000004604 -0.001720850 9 6 -0.002377685 -0.000004501 -0.001720817 10 6 -0.001007123 -0.000004538 -0.000571830 11 8 -0.000596769 -0.000030216 -0.000144675 12 6 -0.001007095 0.000004601 -0.000571817 13 8 -0.000596739 0.000030273 -0.000144670 14 1 -0.000276262 -0.000005495 -0.000196703 15 1 -0.000276249 0.000005503 -0.000196696 16 1 0.000113913 0.000008492 0.000007102 17 1 0.000062066 -0.000003435 0.000085497 18 1 0.000113916 -0.000008500 0.000007119 19 1 0.000062085 0.000003433 0.000085494 20 1 0.000206523 0.000008488 0.000119062 21 1 0.000052228 0.000001480 0.000033647 22 1 0.000052215 -0.000001482 0.000033641 23 1 0.000206504 -0.000008499 0.000119053 ------------------------------------------------------------------- Cartesian Forces: Max 0.002377727 RMS 0.000727924 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: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 6.89761 # 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 2.399644 0.724040 -0.622808 2 6 0 2.399545 -0.724295 -0.622748 3 6 0 1.818080 -1.408993 0.375638 4 6 0 1.169131 -0.760881 1.540356 5 6 0 1.169222 0.760975 1.540285 6 6 0 1.818266 1.408900 0.375517 7 8 0 -2.046191 0.000060 0.315844 8 6 0 -0.591055 0.674937 -1.409830 9 6 0 -0.591090 -0.674953 -1.409806 10 6 0 -1.506510 1.137112 -0.320387 11 8 0 -1.850870 2.222703 0.109491 12 6 0 -1.506570 -1.137042 -0.320348 13 8 0 -1.850988 -2.222600 0.109566 14 1 0 -0.040376 1.378754 -2.034638 15 1 0 -0.040448 -1.378820 -2.034590 16 1 0 0.105164 -1.128789 1.602388 17 1 0 1.683320 -1.128319 2.471517 18 1 0 0.105298 1.129016 1.602266 19 1 0 1.683439 1.128438 2.471421 20 1 0 1.806018 -2.510694 0.385216 21 1 0 2.892878 -1.232042 -1.464803 22 1 0 2.893050 1.231649 -1.464903 23 1 0 1.806354 2.510604 0.385001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448336 0.000000 3 C 2.425890 1.343014 0.000000 4 C 2.898005 2.488829 1.482481 0.000000 5 C 2.488829 2.898005 2.546798 1.521857 0.000000 6 C 1.343014 2.425890 2.817893 2.546798 1.482481 7 O 4.601159 4.601110 4.113586 3.523742 3.523795 8 C 3.092910 3.394266 3.651656 3.723362 3.436445 9 C 3.394265 3.092862 3.087187 3.436454 3.723389 10 C 3.939559 4.337456 4.244997 3.771445 3.280719 11 O 4.566083 5.223696 5.169259 4.479906 3.647571 12 C 4.337466 3.939484 3.407587 3.280715 3.771510 13 O 5.223689 4.565986 3.767600 3.647588 4.479994 14 H 2.894065 3.517025 4.127326 4.338379 3.824245 15 H 3.516987 2.894005 3.043721 3.824287 4.338405 16 H 3.694470 3.221650 2.125443 1.127489 2.169628 17 H 3.676847 3.201669 2.118879 1.125372 2.168161 18 H 3.221643 3.694458 3.298443 2.169628 1.127488 19 H 3.201677 3.676861 3.293780 2.168161 1.125372 20 H 3.439769 2.135295 1.101809 2.191305 3.527537 21 H 2.185977 1.100109 2.138627 3.496322 3.996706 22 H 1.100109 2.185977 3.393544 3.996705 3.496322 23 H 2.135295 3.439769 3.919626 3.527537 2.191305 6 7 8 9 10 6 C 0.000000 7 O 4.113687 0.000000 8 C 3.087231 2.356020 0.000000 9 C 3.651687 2.356020 1.349890 0.000000 10 C 3.407680 1.410295 1.496178 2.303998 0.000000 11 O 3.767705 2.240730 2.508196 3.505954 1.217327 12 C 4.245066 1.410295 2.303998 1.496178 2.274154 13 O 5.169328 2.240730 3.505954 2.508196 3.404584 14 H 3.043733 3.383616 1.090408 2.216170 2.268611 15 H 4.127326 3.383616 2.216170 1.090408 3.379015 16 H 3.298454 2.749150 3.579331 3.124748 3.380661 17 H 3.293768 4.453023 4.846583 4.521410 4.806446 18 H 2.125443 2.749241 3.124710 3.579363 2.508901 19 H 2.118879 4.453076 4.521403 4.846609 4.239108 20 H 3.919626 4.598719 4.372230 3.512574 4.977671 21 H 3.393545 5.392882 3.972075 3.528655 5.126128 22 H 2.138627 5.392956 3.528732 3.972077 4.546975 23 H 1.101809 4.598882 3.512643 4.372281 3.655013 11 12 13 14 15 11 O 0.000000 12 C 3.404584 0.000000 13 O 4.445302 1.217327 0.000000 14 H 2.930431 3.379015 4.565706 0.000000 15 H 4.565706 2.268611 2.930431 2.757573 0.000000 16 H 4.157801 2.508918 2.692855 4.420058 3.648470 17 H 5.412856 4.239101 4.389487 5.437093 4.831059 18 H 2.692791 3.380767 4.157949 3.648378 4.420091 19 H 4.389472 4.806509 5.412946 4.831021 5.437119 20 H 5.987813 3.654857 3.678678 4.938894 3.247466 21 H 6.075920 4.546860 5.095498 3.967990 2.991755 22 H 5.095653 5.126145 6.075910 2.991860 3.967934 23 H 3.678869 4.977781 5.987924 3.247484 4.938899 16 17 18 19 20 16 H 0.000000 17 H 1.801655 0.000000 18 H 2.257806 2.888133 0.000000 19 H 2.888121 2.256757 1.801654 0.000000 20 H 2.506806 2.505727 4.197756 4.196494 0.000000 21 H 4.146042 4.119272 4.769917 4.746416 2.497755 22 H 4.769932 4.746399 4.146037 4.119279 4.313898 23 H 4.197769 4.196481 2.506812 2.505721 5.021299 21 22 23 21 H 0.000000 22 H 2.463692 0.000000 23 H 4.313898 2.497755 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1312994 0.7529730 0.6146926 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 457.1229127095 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.879155216235E-01 A.U. after 11 cycles Convg = 0.7975D-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=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=3.52D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.48D-03 Max=4.30D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.44D-04 Max=7.82D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.48D-04 Max=1.61D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.58D-05 Max=2.30D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.22D-06 Max=5.97D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.83D-07 Max=9.69D-06 LinEq1: Iter= 8 NonCon= 17 RMS=1.27D-07 Max=1.16D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.39D-08 Max=1.10D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.57D-09 Max=1.34D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000926426 0.000003183 0.000560017 2 6 0.000926486 -0.000003222 0.000560053 3 6 0.001603049 -0.000007797 0.000920511 4 6 0.001246472 -0.000002775 0.000717145 5 6 0.001246494 0.000002694 0.000717154 6 6 0.001602952 0.000007694 0.000920462 7 8 -0.000286162 0.000000024 0.000092699 8 6 -0.002277052 0.000006134 -0.001625029 9 6 -0.002277023 -0.000006035 -0.001625005 10 6 -0.000941757 -0.000005164 -0.000527703 11 8 -0.000554329 -0.000027916 -0.000133290 12 6 -0.000941731 0.000005223 -0.000527692 13 8 -0.000554307 0.000027971 -0.000133290 14 1 -0.000269143 -0.000006451 -0.000186482 15 1 -0.000269133 0.000006460 -0.000186478 16 1 0.000105306 0.000007078 0.000010132 17 1 0.000060794 -0.000002864 0.000076726 18 1 0.000105307 -0.000007088 0.000010144 19 1 0.000060807 0.000002863 0.000076724 20 1 0.000181831 0.000006598 0.000104013 21 1 0.000061456 0.000001181 0.000037595 22 1 0.000061444 -0.000001182 0.000037589 23 1 0.000181813 -0.000006608 0.000104006 ------------------------------------------------------------------- Cartesian Forces: Max 0.002277052 RMS 0.000685168 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: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 7.16292 # 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 2.406203 0.724045 -0.618930 2 6 0 2.406105 -0.724301 -0.618869 3 6 0 1.828713 -1.409031 0.381753 4 6 0 1.177450 -0.760879 1.545095 5 6 0 1.177541 0.760973 1.545024 6 6 0 1.828898 1.408938 0.381632 7 8 0 -2.047604 0.000060 0.316529 8 6 0 -0.606488 0.674882 -1.420933 9 6 0 -0.606523 -0.674897 -1.420909 10 6 0 -1.512875 1.137082 -0.323851 11 8 0 -1.853678 2.222636 0.108866 12 6 0 -1.512934 -1.137012 -0.323812 13 8 0 -1.853795 -2.222534 0.108942 14 1 0 -0.061393 1.378822 -2.050470 15 1 0 -0.061463 -1.378887 -2.050421 16 1 0 0.113004 -1.128366 1.603132 17 1 0 1.688471 -1.128608 2.477794 18 1 0 0.113138 1.128592 1.603011 19 1 0 1.688591 1.128726 2.477697 20 1 0 1.820118 -2.510729 0.393312 21 1 0 2.898360 -1.231966 -1.461595 22 1 0 2.898531 1.231573 -1.461696 23 1 0 1.820453 2.510638 0.393098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448346 0.000000 3 C 2.425877 1.342939 0.000000 4 C 2.897903 2.488709 1.482433 0.000000 5 C 2.488709 2.897903 2.546790 1.521852 0.000000 6 C 1.342938 2.425877 2.817969 2.546790 1.482433 7 O 4.608214 4.608166 4.125000 3.534031 3.534084 8 C 3.118002 3.417124 3.677306 3.747155 3.462235 9 C 3.417123 3.117954 3.117518 3.462244 3.747181 10 C 3.951815 4.348584 4.259903 3.785904 3.297346 11 O 4.574062 5.230658 5.179138 4.489082 3.658865 12 C 4.348594 3.951741 3.426138 3.297341 3.785968 13 O 5.230651 4.573966 3.781148 3.658882 4.489169 14 H 2.926955 3.544171 4.154555 4.363615 3.852826 15 H 3.544131 2.926895 3.080446 3.852866 4.363641 16 H 3.691579 3.218520 2.124663 1.127591 2.169382 17 H 3.679288 3.204339 2.119361 1.125297 2.168322 18 H 3.218513 3.691566 3.297605 2.169382 1.127591 19 H 3.204346 3.679301 3.294363 2.168322 1.125297 20 H 3.439753 2.135233 1.101793 2.191256 3.527518 21 H 2.185928 1.100103 2.138558 3.496232 3.996596 22 H 1.100103 2.185928 3.393465 3.996596 3.496232 23 H 2.135233 3.439752 3.919695 3.527518 2.191256 6 7 8 9 10 6 C 0.000000 7 O 4.125099 0.000000 8 C 3.117561 2.356050 0.000000 9 C 3.677336 2.356050 1.349780 0.000000 10 C 3.426231 1.410263 1.496246 2.303971 0.000000 11 O 3.781253 2.240664 2.508248 3.505897 1.217300 12 C 4.259972 1.410263 2.303971 1.496247 2.274095 13 O 5.179206 2.240664 3.505897 2.508249 3.404491 14 H 3.080459 3.383593 1.090402 2.216140 2.268579 15 H 4.154554 3.383593 2.216140 1.090402 3.379015 16 H 3.297616 2.756251 3.593653 3.141366 3.389543 17 H 3.294352 4.461302 4.870265 4.546728 4.819873 18 H 2.124663 2.756343 3.141329 3.593686 2.521266 19 H 2.119362 4.461355 4.546722 4.870291 4.254189 20 H 3.919695 4.611858 4.396365 3.542636 4.992965 21 H 3.393466 5.398349 3.990199 3.549111 5.134768 22 H 2.138558 5.398422 3.549187 3.990200 4.556767 23 H 1.101792 4.612020 3.542704 4.396416 3.675832 11 12 13 14 15 11 O 0.000000 12 C 3.404491 0.000000 13 O 4.445170 1.217300 0.000000 14 H 2.930365 3.379015 4.565690 0.000000 15 H 4.565690 2.268579 2.930366 2.757709 0.000000 16 H 4.162918 2.521282 2.701501 4.434548 3.666286 17 H 5.421206 4.254182 4.399521 5.463918 4.861033 18 H 2.701437 3.389649 4.163065 3.666196 4.434580 19 H 4.399507 4.819936 5.421295 4.860996 5.463943 20 H 5.998537 3.675678 3.696156 4.963946 3.285309 21 H 6.081323 4.556653 5.102038 3.990379 3.021400 22 H 5.102192 5.134784 6.081313 3.021504 3.990322 23 H 3.696345 4.993074 5.998647 3.285327 4.963950 16 17 18 19 20 16 H 0.000000 17 H 1.801979 0.000000 18 H 2.256959 2.888230 0.000000 19 H 2.888218 2.257334 1.801979 0.000000 20 H 2.507754 2.504527 4.197835 4.196141 0.000000 21 H 4.142644 4.122293 4.766708 4.749151 2.497704 22 H 4.766723 4.749135 4.142638 4.122300 4.313799 23 H 4.197847 4.196128 2.507761 2.504521 5.021368 21 22 23 21 H 0.000000 22 H 2.463539 0.000000 23 H 4.313798 2.497703 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1289473 0.7473564 0.6116479 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 456.5537197225 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.883624095949E-01 A.U. after 11 cycles Convg = 0.7372D-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=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=3.55D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.45D-03 Max=4.36D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.35D-04 Max=7.82D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.47D-04 Max=1.59D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.59D-05 Max=2.35D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.20D-06 Max=5.92D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.76D-07 Max=9.47D-06 LinEq1: Iter= 8 NonCon= 17 RMS=1.26D-07 Max=1.15D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.37D-08 Max=1.03D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.54D-09 Max=1.31D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000957203 0.000000978 0.000564579 2 6 0.000957265 -0.000001020 0.000564613 3 6 0.001464353 -0.000005237 0.000835086 4 6 0.001143335 -0.000002293 0.000649631 5 6 0.001143342 0.000002216 0.000649636 6 6 0.001464265 0.000005143 0.000835042 7 8 -0.000217570 0.000000022 0.000122003 8 6 -0.002185971 0.000007453 -0.001538059 9 6 -0.002185948 -0.000007358 -0.001538043 10 6 -0.000881623 -0.000005736 -0.000487983 11 8 -0.000511557 -0.000026035 -0.000120299 12 6 -0.000881607 0.000005791 -0.000487975 13 8 -0.000511540 0.000026089 -0.000120303 14 1 -0.000262131 -0.000007433 -0.000176602 15 1 -0.000262124 0.000007442 -0.000176600 16 1 0.000096928 0.000005881 0.000011593 17 1 0.000058189 -0.000002329 0.000068909 18 1 0.000096928 -0.000005891 0.000011602 19 1 0.000058198 0.000002329 0.000068906 20 1 0.000160533 0.000004970 0.000091161 21 1 0.000069513 0.000000932 0.000040977 22 1 0.000069501 -0.000000935 0.000040971 23 1 0.000160518 -0.000004979 0.000091155 ------------------------------------------------------------------- Cartesian Forces: Max 0.002185971 RMS 0.000646766 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: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 7.42823 # 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 2.413329 0.724046 -0.614789 2 6 0 2.413231 -0.724301 -0.614728 3 6 0 1.839010 -1.409053 0.387615 4 6 0 1.185505 -0.760878 1.549628 5 6 0 1.185596 0.760970 1.549557 6 6 0 1.839195 1.408960 0.387493 7 8 0 -2.048738 0.000060 0.317417 8 6 0 -0.622164 0.674833 -1.432065 9 6 0 -0.622198 -0.674847 -1.432041 10 6 0 -1.519186 1.137054 -0.327234 11 8 0 -1.856412 2.222577 0.108282 12 6 0 -1.519246 -1.136983 -0.327195 13 8 0 -1.856530 -2.222474 0.108358 14 1 0 -0.082971 1.378906 -2.066505 15 1 0 -0.083041 -1.378970 -2.066457 16 1 0 0.120646 -1.127996 1.603998 17 1 0 1.693611 -1.128853 2.483745 18 1 0 0.120780 1.128222 1.603877 19 1 0 1.693731 1.128971 2.483647 20 1 0 1.833318 -2.510736 0.400822 21 1 0 2.904786 -1.231896 -1.457896 22 1 0 2.904957 1.231503 -1.457998 23 1 0 1.833651 2.510644 0.400607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448347 0.000000 3 C 2.425854 1.342873 0.000000 4 C 2.897801 2.488592 1.482388 0.000000 5 C 2.488592 2.897801 2.546775 1.521848 0.000000 6 C 1.342873 2.425854 2.818013 2.546775 1.482388 7 O 4.615539 4.615492 4.135832 3.543684 3.543736 8 C 3.143975 3.440819 3.702863 3.770865 3.487905 9 C 3.440818 3.143927 3.147658 3.487914 3.770891 10 C 3.964585 4.360184 4.274476 3.800014 3.313552 11 O 4.582479 5.238004 5.188729 4.497970 3.669793 12 C 4.360193 3.964512 3.444249 3.313547 3.800078 13 O 5.237997 4.582383 3.794291 3.669809 4.498057 14 H 2.961053 3.572417 4.182037 4.389091 3.881625 15 H 3.572377 2.960993 3.117315 3.881664 4.389116 16 H 3.689102 3.215845 2.123995 1.127677 2.169165 17 H 3.681323 3.206563 2.119767 1.125234 2.168460 18 H 3.215839 3.689090 3.296873 2.169165 1.127677 19 H 3.206571 3.681336 3.294848 2.168459 1.125234 20 H 3.439723 2.135179 1.101776 2.191214 3.527491 21 H 2.185879 1.100096 2.138499 3.496139 3.996487 22 H 1.100096 2.185879 3.393386 3.996487 3.496139 23 H 2.135179 3.439722 3.919722 3.527491 2.191214 6 7 8 9 10 6 C 0.000000 7 O 4.135931 0.000000 8 C 3.147701 2.356081 0.000000 9 C 3.702893 2.356081 1.349680 0.000000 10 C 3.444342 1.410232 1.496311 2.303947 0.000000 11 O 3.794396 2.240604 2.508296 3.505845 1.217274 12 C 4.274544 1.410232 2.303947 1.496312 2.274037 13 O 5.188796 2.240604 3.505845 2.508296 3.404404 14 H 3.117328 3.383569 1.090396 2.216126 2.268539 15 H 4.182034 3.383570 2.216126 1.090396 3.379021 16 H 3.296883 2.762975 3.608274 3.158274 3.398405 17 H 3.294838 4.469071 4.893839 4.571922 4.833011 18 H 2.123994 2.763066 3.158239 3.608306 2.533527 19 H 2.119768 4.469124 4.571916 4.893864 4.268953 20 H 3.919722 4.624004 4.420035 3.572035 5.007566 21 H 3.393386 5.404337 4.009446 3.570797 5.144108 22 H 2.138499 5.404409 3.570873 4.009447 4.567339 23 H 1.101776 4.624164 3.572102 4.420085 3.695675 11 12 13 14 15 11 O 0.000000 12 C 3.404404 0.000000 13 O 4.445051 1.217274 0.000000 14 H 2.930286 3.379021 4.565685 0.000000 15 H 4.565684 2.268540 2.930286 2.757876 0.000000 16 H 4.168005 2.533541 2.709990 4.449563 3.684659 17 H 5.429325 4.268945 4.409305 5.490890 4.891153 18 H 2.709927 3.398511 4.168152 3.684571 4.449596 19 H 4.409291 4.833074 5.429414 4.891117 5.490914 20 H 6.008655 3.695522 3.712628 4.988906 3.322768 21 H 6.087307 4.567226 5.109259 4.014148 3.052718 22 H 5.109412 5.144124 6.087296 3.052821 4.014090 23 H 3.712815 5.007673 6.008764 3.322787 4.988908 16 17 18 19 20 16 H 0.000000 17 H 1.802269 0.000000 18 H 2.256218 2.888312 0.000000 19 H 2.888301 2.257824 1.802268 0.000000 20 H 2.508554 2.503534 4.197873 4.195845 0.000000 21 H 4.139738 4.124815 4.763959 4.751433 2.497661 22 H 4.763973 4.751418 4.139732 4.124821 4.313696 23 H 4.197885 4.195832 2.508560 2.503528 5.021380 21 22 23 21 H 0.000000 22 H 2.463399 0.000000 23 H 4.313696 2.497661 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1266803 0.7418102 0.6086030 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 455.9913354319 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.887849836079E-01 A.U. after 11 cycles Convg = 0.6134D-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=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.58D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.41D-03 Max=4.41D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.27D-04 Max=7.83D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.46D-04 Max=1.57D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.60D-05 Max=2.40D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.19D-06 Max=5.88D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.70D-07 Max=9.25D-06 LinEq1: Iter= 8 NonCon= 15 RMS=1.25D-07 Max=1.14D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.35D-08 Max=9.59D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.52D-09 Max=1.29D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000980355 -0.000000587 0.000566289 2 6 0.000980409 0.000000539 0.000566317 3 6 0.001342382 -0.000003541 0.000760124 4 6 0.001045052 -0.000001939 0.000586285 5 6 0.001045048 0.000001867 0.000586285 6 6 0.001342295 0.000003456 0.000760083 7 8 -0.000152595 0.000000022 0.000147757 8 6 -0.002103005 0.000008573 -0.001458554 9 6 -0.002102992 -0.000008482 -0.001458547 10 6 -0.000826291 -0.000006242 -0.000452285 11 8 -0.000469052 -0.000024574 -0.000106451 12 6 -0.000826283 0.000006294 -0.000452282 13 8 -0.000469039 0.000024626 -0.000106458 14 1 -0.000255228 -0.000008395 -0.000167091 15 1 -0.000255223 0.000008404 -0.000167091 16 1 0.000088891 0.000004881 0.000011767 17 1 0.000054570 -0.000001842 0.000061966 18 1 0.000088890 -0.000004891 0.000011773 19 1 0.000054576 0.000001842 0.000061963 20 1 0.000142304 0.000003642 0.000080250 21 1 0.000076327 0.000000735 0.000043830 22 1 0.000076319 -0.000000738 0.000043826 23 1 0.000142289 -0.000003650 0.000080243 ------------------------------------------------------------------- Cartesian Forces: Max 0.002103005 RMS 0.000612235 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: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 7.69354 # 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 2.420987 0.724043 -0.610406 2 6 0 2.420889 -0.724299 -0.610345 3 6 0 1.848989 -1.409064 0.393239 4 6 0 1.193256 -0.760876 1.553935 5 6 0 1.193347 0.760968 1.553865 6 6 0 1.849174 1.408970 0.393117 7 8 0 -2.049578 0.000060 0.318504 8 6 0 -0.638071 0.674788 -1.443216 9 6 0 -0.638105 -0.674802 -1.443192 10 6 0 -1.525434 1.137027 -0.330537 11 8 0 -1.859051 2.222524 0.107749 12 6 0 -1.525494 -1.136956 -0.330498 13 8 0 -1.859168 -2.222420 0.107824 14 1 0 -0.105059 1.379001 -2.082694 15 1 0 -0.105129 -1.379064 -2.082645 16 1 0 0.128042 -1.127675 1.604893 17 1 0 1.698635 -1.129058 2.489386 18 1 0 0.128176 1.127899 1.604772 19 1 0 1.698756 1.129177 2.489288 20 1 0 1.845694 -2.510723 0.407802 21 1 0 2.912118 -1.231832 -1.453732 22 1 0 2.912288 1.231439 -1.453834 23 1 0 1.846026 2.510631 0.407586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448342 0.000000 3 C 2.425826 1.342816 0.000000 4 C 2.897702 2.488479 1.482346 0.000000 5 C 2.488479 2.897702 2.546754 1.521843 0.000000 6 C 1.342816 2.425826 2.818034 2.546754 1.482346 7 O 4.623091 4.623043 4.146087 3.552645 3.552697 8 C 3.170777 3.465307 3.728334 3.794444 3.513404 9 C 3.465305 3.170730 3.177618 3.513412 3.794470 10 C 3.977829 4.372219 4.288725 3.813732 3.329289 11 O 4.591286 5.245694 5.198028 4.506518 3.680289 12 C 4.372227 3.977756 3.461932 3.329283 3.813795 13 O 5.245686 4.591190 3.807025 3.680305 4.506605 14 H 2.996249 3.601679 4.209733 4.414722 3.910547 15 H 3.601639 2.996190 3.154279 3.910586 4.414746 16 H 3.687004 3.213586 2.123427 1.127750 2.168974 17 H 3.682999 3.208397 2.120104 1.125181 2.168574 18 H 3.213580 3.686993 3.296239 2.168974 1.127750 19 H 3.208404 3.683011 3.295248 2.168574 1.125181 20 H 3.439683 2.135131 1.101760 2.191179 3.527461 21 H 2.185831 1.100090 2.138447 3.496048 3.996381 22 H 1.100090 2.185831 3.393308 3.996381 3.496048 23 H 2.135131 3.439683 3.919722 3.527460 2.191179 6 7 8 9 10 6 C 0.000000 7 O 4.146185 0.000000 8 C 3.177660 2.356113 0.000000 9 C 3.728363 2.356113 1.349590 0.000000 10 C 3.462023 1.410203 1.496373 2.303926 0.000000 11 O 3.807129 2.240549 2.508339 3.505798 1.217250 12 C 4.288792 1.410203 2.303927 1.496373 2.273982 13 O 5.198094 2.240549 3.505798 2.508340 3.404324 14 H 3.154293 3.383546 1.090390 2.216124 2.268496 15 H 4.209730 3.383546 2.216124 1.090390 3.379033 16 H 3.296249 2.769226 3.623088 3.175358 3.407161 17 H 3.295238 4.476241 4.917256 4.596941 4.845795 18 H 2.123427 2.769317 3.175323 3.623121 2.545571 19 H 2.120104 4.476294 4.596935 4.917282 4.283326 20 H 3.919722 4.635208 4.443292 3.600840 5.021527 21 H 3.393308 5.410804 4.029783 3.593672 5.154118 22 H 2.138447 5.410876 3.593747 4.029784 4.578656 23 H 1.101760 4.635367 3.600906 4.443340 3.714614 11 12 13 14 15 11 O 0.000000 12 C 3.404324 0.000000 13 O 4.444944 1.217250 0.000000 14 H 2.930198 3.379033 4.565687 0.000000 15 H 4.565687 2.268496 2.930198 2.758065 0.000000 16 H 4.172985 2.545585 2.718214 4.464981 3.703445 17 H 5.437134 4.283318 4.418738 5.517933 4.921334 18 H 2.718153 3.407266 4.173132 3.703358 4.465013 19 H 4.418724 4.845858 5.437223 4.921299 5.517957 20 H 6.018205 3.714463 3.728152 5.013777 3.359865 21 H 6.093837 4.578543 5.117118 4.039232 3.085610 22 H 5.117271 5.154133 6.093825 3.085712 4.039174 23 H 3.728338 5.021633 6.018313 3.359883 5.013779 16 17 18 19 20 16 H 0.000000 17 H 1.802524 0.000000 18 H 2.255574 2.888380 0.000000 19 H 2.888369 2.258235 1.802523 0.000000 20 H 2.509219 2.502721 4.197878 4.195599 0.000000 21 H 4.137283 4.126897 4.761629 4.753317 2.497625 22 H 4.761643 4.753302 4.137278 4.126903 4.313593 23 H 4.197889 4.195587 2.509225 2.502715 5.021354 21 22 23 21 H 0.000000 22 H 2.463271 0.000000 23 H 4.313593 2.497625 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1244979 0.7363456 0.6055661 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 455.4369908418 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.891856870367E-01 A.U. after 11 cycles Convg = 0.6182D-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=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.62D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.38D-03 Max=4.47D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.19D-04 Max=7.83D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.45D-04 Max=1.55D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.61D-05 Max=2.43D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.17D-06 Max=5.82D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.63D-07 Max=9.11D-06 LinEq1: Iter= 8 NonCon= 15 RMS=1.24D-07 Max=1.13D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.33D-08 Max=9.63D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.51D-09 Max=1.27D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000995908 -0.000001584 0.000565403 2 6 0.000995962 0.000001534 0.000565428 3 6 0.001235282 -0.000002378 0.000694365 4 6 0.000952311 -0.000001692 0.000527317 5 6 0.000952299 0.000001627 0.000527312 6 6 0.001235196 0.000002299 0.000694326 7 8 -0.000092022 0.000000020 0.000169361 8 6 -0.002026673 0.000009525 -0.001385182 9 6 -0.002026663 -0.000009438 -0.001385175 10 6 -0.000775299 -0.000006702 -0.000420178 11 8 -0.000427279 -0.000023493 -0.000092396 12 6 -0.000775288 0.000006750 -0.000420182 13 8 -0.000427274 0.000023544 -0.000092402 14 1 -0.000248402 -0.000009300 -0.000157954 15 1 -0.000248399 0.000009310 -0.000157954 16 1 0.000081272 0.000004061 0.000010933 17 1 0.000050229 -0.000001408 0.000055811 18 1 0.000081270 -0.000004072 0.000010938 19 1 0.000050232 0.000001409 0.000055808 20 1 0.000126790 0.000002610 0.000071020 21 1 0.000081891 0.000000590 0.000046195 22 1 0.000081882 -0.000000593 0.000046191 23 1 0.000126776 -0.000002617 0.000071014 ------------------------------------------------------------------- Cartesian Forces: Max 0.002026673 RMS 0.000581045 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: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 7.95885 # 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 2.429135 0.724037 -0.605803 2 6 0 2.429038 -0.724294 -0.605742 3 6 0 1.858674 -1.409067 0.398643 4 6 0 1.200677 -0.760874 1.558005 5 6 0 1.200767 0.760965 1.557934 6 6 0 1.858857 1.408972 0.398521 7 8 0 -2.050115 0.000061 0.319781 8 6 0 -0.654196 0.674748 -1.454373 9 6 0 -0.654231 -0.674761 -1.454349 10 6 0 -1.531612 1.137001 -0.333761 11 8 0 -1.861575 2.222475 0.107275 12 6 0 -1.531671 -1.136930 -0.333721 13 8 0 -1.861693 -2.222372 0.107350 14 1 0 -0.127606 1.379101 -2.098987 15 1 0 -0.127676 -1.379164 -2.098938 16 1 0 0.135155 -1.127396 1.605733 17 1 0 1.703454 -1.129228 2.494737 18 1 0 0.135289 1.127620 1.605613 19 1 0 1.703575 1.129347 2.494639 20 1 0 1.857334 -2.510700 0.414311 21 1 0 2.920302 -1.231774 -1.449132 22 1 0 2.920471 1.231380 -1.449234 23 1 0 1.857664 2.510606 0.414094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448331 0.000000 3 C 2.425793 1.342765 0.000000 4 C 2.897608 2.488375 1.482307 0.000000 5 C 2.488375 2.897608 2.546730 1.521839 0.000000 6 C 1.342765 2.425793 2.818039 2.546730 1.482307 7 O 4.630823 4.630776 4.155777 3.560880 3.560932 8 C 3.198348 3.490533 3.753727 3.817851 3.538688 9 C 3.490531 3.198301 3.207409 3.538697 3.817876 10 C 3.991498 4.384648 4.302663 3.827023 3.344519 11 O 4.600434 5.253684 5.207038 4.514685 3.690307 12 C 4.384656 3.991425 3.479203 3.344514 3.827086 13 O 5.253676 4.600338 3.819351 3.690323 4.514771 14 H 3.032430 3.631870 4.237611 4.440430 3.939510 15 H 3.631830 3.032371 3.191299 3.939548 4.440454 16 H 3.685246 3.211699 2.122951 1.127809 2.168807 17 H 3.684366 3.209893 2.120380 1.125138 2.168669 18 H 3.211692 3.685235 3.295696 2.168807 1.127809 19 H 3.209899 3.684378 3.295572 2.168668 1.125138 20 H 3.439638 2.135088 1.101745 2.191147 3.527428 21 H 2.185783 1.100084 2.138401 3.495959 3.996280 22 H 1.100084 2.185783 3.393232 3.996280 3.495959 23 H 2.135088 3.439638 3.919704 3.527428 2.191147 6 7 8 9 10 6 C 0.000000 7 O 4.155875 0.000000 8 C 3.207450 2.356144 0.000000 9 C 3.753756 2.356144 1.349509 0.000000 10 C 3.479294 1.410176 1.496431 2.303909 0.000000 11 O 3.819454 2.240499 2.508379 3.505757 1.217228 12 C 4.302729 1.410176 2.303909 1.496432 2.273931 13 O 5.207104 2.240499 3.505757 2.508380 3.404250 14 H 3.191313 3.383523 1.090384 2.216132 2.268451 15 H 4.237607 3.383523 2.216132 1.090384 3.379049 16 H 3.295706 2.774930 3.638001 3.192509 3.415735 17 H 3.295562 4.482745 4.940477 4.621742 4.858173 18 H 2.122951 2.775021 3.192475 3.638033 2.557307 19 H 2.120381 4.482798 4.621735 4.940502 4.297247 20 H 3.919704 4.645536 4.466189 3.629121 5.034907 21 H 3.393232 5.417704 4.051160 3.617675 5.164754 22 H 2.138401 5.417775 3.617749 4.051159 4.590667 23 H 1.101745 4.645694 3.629185 4.466236 3.732729 11 12 13 14 15 11 O 0.000000 12 C 3.404250 0.000000 13 O 4.444847 1.217227 0.000000 14 H 2.930106 3.379049 4.565697 0.000000 15 H 4.565697 2.268451 2.930106 2.758265 0.000000 16 H 4.177793 2.557320 2.726082 4.480684 3.722507 17 H 5.444568 4.297240 4.427737 5.544980 4.951500 18 H 2.726022 3.415840 4.177939 3.722421 4.480716 19 H 4.427723 4.858235 5.444658 4.951465 5.545003 20 H 6.027230 3.732579 3.742795 5.038572 3.396624 21 H 6.100868 4.590556 5.125563 4.065554 3.119959 22 H 5.125715 5.164768 6.100857 3.120060 4.065496 23 H 3.742980 5.035012 6.027337 3.396642 5.038573 16 17 18 19 20 16 H 0.000000 17 H 1.802746 0.000000 18 H 2.255016 2.888433 0.000000 19 H 2.888422 2.258575 1.802745 0.000000 20 H 2.509764 2.502062 4.197858 4.195396 0.000000 21 H 4.135232 4.128600 4.759675 4.754855 2.497593 22 H 4.759689 4.754841 4.135226 4.128605 4.313493 23 H 4.197869 4.195384 2.509770 2.502057 5.021306 21 22 23 21 H 0.000000 22 H 2.463155 0.000000 23 H 4.313493 2.497593 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1223991 0.7309716 0.6025444 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 454.8917152628 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.895665797761E-01 A.U. after 11 cycles Convg = 0.6005D-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=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.64D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.34D-03 Max=4.52D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.11D-04 Max=7.84D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.44D-04 Max=1.55D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.62D-05 Max=2.46D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.15D-06 Max=5.76D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.57D-07 Max=9.06D-06 LinEq1: Iter= 8 NonCon= 14 RMS=1.23D-07 Max=1.12D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.32D-08 Max=9.68D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.49D-09 Max=1.24D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001004105 -0.000002104 0.000562136 2 6 0.001004160 0.000002052 0.000562162 3 6 0.001141085 -0.000001510 0.000636575 4 6 0.000865490 -0.000001538 0.000472759 5 6 0.000865472 0.000001476 0.000472752 6 6 0.001141001 0.000001438 0.000636539 7 8 -0.000036367 0.000000017 0.000186553 8 6 -0.001955494 0.000010310 -0.001316691 9 6 -0.001955492 -0.000010226 -0.001316692 10 6 -0.000728141 -0.000007089 -0.000391266 11 8 -0.000386607 -0.000022748 -0.000078639 12 6 -0.000728142 0.000007139 -0.000391267 13 8 -0.000386605 0.000022793 -0.000078648 14 1 -0.000241607 -0.000010125 -0.000149156 15 1 -0.000241606 0.000010133 -0.000149157 16 1 0.000074120 0.000003399 0.000009352 17 1 0.000045422 -0.000001033 0.000050353 18 1 0.000074118 -0.000003409 0.000009356 19 1 0.000045424 0.000001033 0.000050350 20 1 0.000113616 0.000001841 0.000063223 21 1 0.000086227 0.000000493 0.000048097 22 1 0.000086218 -0.000000497 0.000048093 23 1 0.000113603 -0.000001848 0.000063218 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955494 RMS 0.000552646 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: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 8.22417 # 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 2.437727 0.724030 -0.601002 2 6 0 2.437630 -0.724287 -0.600940 3 6 0 1.868087 -1.409064 0.403847 4 6 0 1.207748 -0.760871 1.561830 5 6 0 1.207839 0.760963 1.561759 6 6 0 1.868270 1.408969 0.403724 7 8 0 -2.050347 0.000061 0.321232 8 6 0 -0.670527 0.674712 -1.465524 9 6 0 -0.670561 -0.674724 -1.465500 10 6 0 -1.537712 1.136977 -0.336908 11 8 0 -1.863971 2.222432 0.106866 12 6 0 -1.537771 -1.136906 -0.336869 13 8 0 -1.864088 -2.222328 0.106942 14 1 0 -0.150564 1.379203 -2.115338 15 1 0 -0.150634 -1.379265 -2.115289 16 1 0 0.141959 -1.127156 1.606447 17 1 0 1.707993 -1.129366 2.499820 18 1 0 0.142092 1.127378 1.606327 19 1 0 1.708114 1.129485 2.499722 20 1 0 1.868322 -2.510670 0.420405 21 1 0 2.929275 -1.231722 -1.444129 22 1 0 2.929443 1.231327 -1.444232 23 1 0 1.868651 2.510576 0.420188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448316 0.000000 3 C 2.425758 1.342720 0.000000 4 C 2.897520 2.488278 1.482271 0.000000 5 C 2.488278 2.897520 2.546705 1.521834 0.000000 6 C 1.342720 2.425758 2.818033 2.546705 1.482271 7 O 4.638692 4.638645 4.164924 3.568374 3.568425 8 C 3.226619 3.516439 3.779052 3.841053 3.563725 9 C 3.516436 3.226573 3.237043 3.563734 3.841078 10 C 4.005544 4.397427 4.316308 3.839868 3.359222 11 O 4.609869 5.261930 5.215766 4.522442 3.699814 12 C 4.397435 4.005472 3.496084 3.359217 3.839931 13 O 5.261922 4.609773 3.831277 3.699829 4.522527 14 H 3.069482 3.662898 4.265640 4.466151 3.968442 15 H 3.662858 3.069424 3.228339 3.968479 4.466174 16 H 3.683785 3.210136 2.122555 1.127857 2.168660 17 H 3.685470 3.211102 2.120605 1.125104 2.168745 18 H 3.210130 3.683774 3.295232 2.168661 1.127857 19 H 3.211109 3.685481 3.295833 2.168745 1.125103 20 H 3.439590 2.135047 1.101731 2.191119 3.527394 21 H 2.185737 1.100078 2.138361 3.495876 3.996186 22 H 1.100078 2.185737 3.393161 3.996186 3.495876 23 H 2.135047 3.439590 3.919674 3.527394 2.191119 6 7 8 9 10 6 C 0.000000 7 O 4.165020 0.000000 8 C 3.237084 2.356174 0.000000 9 C 3.779079 2.356174 1.349436 0.000000 10 C 3.496173 1.410150 1.496487 2.303895 0.000000 11 O 3.831379 2.240452 2.508417 3.505720 1.217207 12 C 4.316373 1.410150 2.303895 1.496487 2.273883 13 O 5.215831 2.240452 3.505721 2.508417 3.404182 14 H 3.228352 3.383502 1.090380 2.216147 2.268406 15 H 4.265636 3.383502 2.216147 1.090380 3.379068 16 H 3.295242 2.780036 3.652926 3.209633 3.424065 17 H 3.295823 4.488538 4.963467 4.646287 4.870107 18 H 2.122554 2.780127 3.209599 3.652958 2.568657 19 H 2.120605 4.488591 4.646280 4.963492 4.310674 20 H 3.919675 4.655059 4.488779 3.656947 5.047764 21 H 3.393161 5.424982 4.073514 3.642736 5.175968 22 H 2.138361 5.425052 3.642808 4.073514 4.603318 23 H 1.101730 4.655215 3.657011 4.488826 3.750103 11 12 13 14 15 11 O 0.000000 12 C 3.404182 0.000000 13 O 4.444760 1.217207 0.000000 14 H 2.930015 3.379068 4.565711 0.000000 15 H 4.565711 2.268406 2.930015 2.758469 0.000000 16 H 4.182372 2.568670 2.733522 4.496565 3.741723 17 H 5.451578 4.310667 4.436237 5.571970 4.981584 18 H 2.733462 3.424169 4.182517 3.741639 4.496597 19 H 4.436224 4.870169 5.451667 4.981549 5.571993 20 H 6.035774 3.749955 3.756632 5.063301 3.433076 21 H 6.108352 4.603207 5.134535 4.093026 3.155640 22 H 5.134686 5.175981 6.108340 3.155740 4.092968 23 H 3.756815 5.047868 6.035880 3.433093 5.063301 16 17 18 19 20 16 H 0.000000 17 H 1.802937 0.000000 18 H 2.254534 2.888472 0.000000 19 H 2.888461 2.258852 1.802937 0.000000 20 H 2.510206 2.501534 4.197818 4.195230 0.000000 21 H 4.133531 4.129981 4.758048 4.756101 2.497563 22 H 4.758062 4.756087 4.133526 4.129986 4.313397 23 H 4.197829 4.195219 2.510212 2.501529 5.021247 21 22 23 21 H 0.000000 22 H 2.463049 0.000000 23 H 4.313397 2.497563 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1203827 0.7256946 0.5995439 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 454.3563151452 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.899293433435E-01 A.U. after 11 cycles Convg = 0.6230D-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=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.67D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.32D-03 Max=4.57D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.04D-04 Max=7.89D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.44D-04 Max=1.55D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.63D-05 Max=2.48D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.12D-06 Max=5.68D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.51D-07 Max=9.00D-06 LinEq1: Iter= 8 NonCon= 14 RMS=1.22D-07 Max=1.11D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.30D-08 Max=9.76D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.48D-09 Max=1.22D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001005326 -0.000002244 0.000556653 2 6 0.001005381 0.000002191 0.000556677 3 6 0.001057838 -0.000000793 0.000585584 4 6 0.000784699 -0.000001456 0.000422513 5 6 0.000784678 0.000001399 0.000422506 6 6 0.001057756 0.000000727 0.000585549 7 8 0.000014109 0.000000017 0.000199279 8 6 -0.001888081 0.000010939 -0.001251961 9 6 -0.001888080 -0.000010858 -0.001251962 10 6 -0.000684338 -0.000007403 -0.000365128 11 8 -0.000347325 -0.000022301 -0.000065563 12 6 -0.000684339 0.000007447 -0.000365135 13 8 -0.000347329 0.000022345 -0.000065572 14 1 -0.000234785 -0.000010850 -0.000140661 15 1 -0.000234785 0.000010859 -0.000140663 16 1 0.000067463 0.000002869 0.000007263 17 1 0.000040371 -0.000000709 0.000045496 18 1 0.000067460 -0.000002879 0.000007266 19 1 0.000040372 0.000000710 0.000045494 20 1 0.000102418 0.000001290 0.000056621 21 1 0.000089397 0.000000438 0.000049567 22 1 0.000089389 -0.000000442 0.000049563 23 1 0.000102405 -0.000001296 0.000056615 ------------------------------------------------------------------- Cartesian Forces: Max 0.001888081 RMS 0.000526504 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: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 8.48949 # 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 2.446717 0.724021 -0.596025 2 6 0 2.446621 -0.724278 -0.595963 3 6 0 1.877255 -1.409058 0.408870 4 6 0 1.214463 -0.760869 1.565410 5 6 0 1.214553 0.760960 1.565339 6 6 0 1.877437 1.408962 0.408747 7 8 0 -2.050279 0.000061 0.322841 8 6 0 -0.687048 0.674680 -1.476655 9 6 0 -0.687083 -0.674691 -1.476632 10 6 0 -1.543730 1.136956 -0.339983 11 8 0 -1.866224 2.222392 0.106525 12 6 0 -1.543790 -1.136884 -0.339944 13 8 0 -1.866342 -2.222288 0.106601 14 1 0 -0.173888 1.379304 -2.131706 15 1 0 -0.173957 -1.379365 -2.131657 16 1 0 0.148438 -1.126948 1.606976 17 1 0 1.712196 -1.129478 2.504657 18 1 0 0.148571 1.127169 1.606856 19 1 0 1.712317 1.129597 2.504558 20 1 0 1.878742 -2.510638 0.426140 21 1 0 2.938968 -1.231674 -1.438758 22 1 0 2.939135 1.231279 -1.438861 23 1 0 1.879069 2.510543 0.425923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448299 0.000000 3 C 2.425721 1.342680 0.000000 4 C 2.897438 2.488189 1.482237 0.000000 5 C 2.488189 2.897438 2.546678 1.521829 0.000000 6 C 1.342680 2.425721 2.818019 2.546678 1.482237 7 O 4.646656 4.646610 4.173552 3.575127 3.575178 8 C 3.255523 3.542963 3.804315 3.864027 3.588490 9 C 3.542960 3.255478 3.266533 3.588498 3.864052 10 C 4.019919 4.410513 4.329677 3.852258 3.373389 11 O 4.619541 5.270388 5.224220 4.529771 3.708788 12 C 4.410520 4.019847 3.512598 3.373384 3.852320 13 O 5.270379 4.619446 3.842815 3.708804 4.529856 14 H 3.107295 3.694676 4.293794 4.491829 3.997281 15 H 3.694636 3.107238 3.265368 3.997318 4.491851 16 H 3.682578 3.208851 2.122228 1.127896 2.168532 17 H 3.686354 3.212072 2.120785 1.125076 2.168807 18 H 3.208845 3.682567 3.294839 2.168532 1.127896 19 H 3.212078 3.686365 3.296040 2.168806 1.125076 20 H 3.439540 2.135009 1.101717 2.191094 3.527361 21 H 2.185693 1.100073 2.138324 3.495798 3.996098 22 H 1.100073 2.185693 3.393093 3.996098 3.495798 23 H 2.135009 3.439540 3.919638 3.527361 2.191094 6 7 8 9 10 6 C 0.000000 7 O 4.173648 0.000000 8 C 3.266572 2.356204 0.000000 9 C 3.804343 2.356204 1.349371 0.000000 10 C 3.512687 1.410127 1.496539 2.303884 0.000000 11 O 3.842916 2.240408 2.508452 3.505689 1.217187 12 C 4.329741 1.410127 2.303884 1.496539 2.273839 13 O 5.224284 2.240408 3.505689 2.508452 3.404120 14 H 3.265381 3.383483 1.090376 2.216165 2.268364 15 H 4.293790 3.383484 2.216165 1.090376 3.379089 16 H 3.294848 2.784512 3.667789 3.226649 3.432104 17 H 3.296031 4.493595 4.986201 4.670549 4.881573 18 H 2.122227 2.784602 3.226616 3.667822 2.579567 19 H 2.120786 4.493648 4.670542 4.986226 4.323576 20 H 3.919638 4.663849 4.511115 3.684385 5.060158 21 H 3.393093 5.432586 4.096781 3.668775 5.187707 22 H 2.138324 5.432656 3.668847 4.096780 4.616548 23 H 1.101717 4.664003 3.684448 4.511160 3.766817 11 12 13 14 15 11 O 0.000000 12 C 3.404120 0.000000 13 O 4.444681 1.217187 0.000000 14 H 2.929928 3.379089 4.565729 0.000000 15 H 4.565729 2.268364 2.929928 2.758669 0.000000 16 H 4.186681 2.579579 2.740481 4.512530 3.760987 17 H 5.458128 4.323569 4.444192 5.598853 5.011529 18 H 2.740421 3.432208 4.186825 3.760904 4.512562 19 H 4.444178 4.881635 5.458217 5.011493 5.598876 20 H 6.043881 3.766671 3.769735 5.087977 3.469247 21 H 6.116236 4.616438 5.143973 4.121560 3.192527 22 H 5.144123 5.187719 6.116223 3.192625 4.121501 23 H 3.769916 5.060260 6.043985 3.469264 5.087977 16 17 18 19 20 16 H 0.000000 17 H 1.803102 0.000000 18 H 2.254116 2.888498 0.000000 19 H 2.888488 2.259075 1.803102 0.000000 20 H 2.510562 2.501114 4.197763 4.195096 0.000000 21 H 4.132133 4.131093 4.756703 4.757102 2.497534 22 H 4.756716 4.757088 4.132128 4.131099 4.313306 23 H 4.197774 4.195085 2.510568 2.501109 5.021181 21 22 23 21 H 0.000000 22 H 2.462953 0.000000 23 H 4.313306 2.497534 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1184472 0.7205192 0.5965691 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 453.8313767173 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.902753049787E-01 A.U. after 11 cycles Convg = 0.5791D-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=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=3.70D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.29D-03 Max=4.62D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.97D-04 Max=7.98D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.45D-04 Max=1.56D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.64D-05 Max=2.49D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.10D-06 Max=5.59D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.44D-07 Max=8.91D-06 LinEq1: Iter= 8 NonCon= 14 RMS=1.20D-07 Max=1.10D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.29D-08 Max=9.83D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.47D-09 Max=1.20D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001000041 -0.000002108 0.000549081 2 6 0.001000094 0.000002055 0.000549103 3 6 0.000983694 -0.000000150 0.000540308 4 6 0.000709851 -0.000001433 0.000376388 5 6 0.000709827 0.000001379 0.000376380 6 6 0.000983610 0.000000088 0.000540274 7 8 0.000059280 0.000000015 0.000207671 8 6 -0.001823165 0.000011434 -0.001190013 9 6 -0.001823172 -0.000011357 -0.001190019 10 6 -0.000643401 -0.000007657 -0.000341351 11 8 -0.000309640 -0.000022088 -0.000053459 12 6 -0.000643407 0.000007700 -0.000341357 13 8 -0.000309648 0.000022129 -0.000053471 14 1 -0.000227879 -0.000011471 -0.000132425 15 1 -0.000227880 0.000011481 -0.000132427 16 1 0.000061304 0.000002452 0.000004864 17 1 0.000035250 -0.000000435 0.000041151 18 1 0.000061301 -0.000002461 0.000004866 19 1 0.000035250 0.000000437 0.000041148 20 1 0.000092868 0.000000910 0.000051014 21 1 0.000091488 0.000000417 0.000050634 22 1 0.000091480 -0.000000421 0.000050631 23 1 0.000092856 -0.000000915 0.000051009 ------------------------------------------------------------------- Cartesian Forces: Max 0.001823172 RMS 0.000502125 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: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 8.75480 # 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 2.456060 0.724011 -0.590890 2 6 0 2.455964 -0.724269 -0.590828 3 6 0 1.886200 -1.409049 0.413730 4 6 0 1.220819 -0.760867 1.568746 5 6 0 1.220909 0.760957 1.568675 6 6 0 1.886381 1.408952 0.413607 7 8 0 -2.049917 0.000061 0.324589 8 6 0 -0.703748 0.674650 -1.487756 9 6 0 -0.703783 -0.674661 -1.487732 10 6 0 -1.549666 1.136936 -0.342989 11 8 0 -1.868327 2.222356 0.106252 12 6 0 -1.549726 -1.136863 -0.342950 13 8 0 -1.868445 -2.222252 0.106328 14 1 0 -0.197535 1.379401 -2.148052 15 1 0 -0.197605 -1.379461 -2.148003 16 1 0 0.154586 -1.126767 1.607273 17 1 0 1.716022 -1.129567 2.509267 18 1 0 0.154719 1.126987 1.607154 19 1 0 1.716143 1.129686 2.509168 20 1 0 1.888671 -2.510605 0.431565 21 1 0 2.949312 -1.231631 -1.433051 22 1 0 2.949478 1.231236 -1.433155 23 1 0 1.888997 2.510509 0.431347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448280 0.000000 3 C 2.425685 1.342644 0.000000 4 C 2.897363 2.488109 1.482205 0.000000 5 C 2.488109 2.897363 2.546652 1.521824 0.000000 6 C 1.342644 2.425685 2.818001 2.546652 1.482205 7 O 4.654679 4.654633 4.181692 3.581152 3.581203 8 C 3.284994 3.570047 3.829527 3.886756 3.612966 9 C 3.570044 3.284950 3.295890 3.612974 3.886780 10 C 4.034575 4.423865 4.342791 3.864191 3.387020 11 O 4.629403 5.279017 5.232410 4.536665 3.717223 12 C 4.423872 4.034505 3.528772 3.387015 3.864252 13 O 5.279007 4.629308 3.853979 3.717239 4.536750 14 H 3.145767 3.727121 4.322052 4.517418 4.025980 15 H 3.727081 3.145711 3.302362 4.026016 4.517440 16 H 3.681587 3.207802 2.121960 1.127927 2.168418 17 H 3.687056 3.212845 2.120930 1.125054 2.168855 18 H 3.207796 3.681576 3.294505 2.168418 1.127927 19 H 3.212851 3.687067 3.296203 2.168854 1.125053 20 H 3.439489 2.134972 1.101703 2.191070 3.527328 21 H 2.185651 1.100068 2.138291 3.495726 3.996017 22 H 1.100068 2.185651 3.393030 3.996017 3.495726 23 H 2.134972 3.439489 3.919599 3.527328 2.191070 6 7 8 9 10 6 C 0.000000 7 O 4.181787 0.000000 8 C 3.295929 2.356233 0.000000 9 C 3.829554 2.356233 1.349312 0.000000 10 C 3.528859 1.410105 1.496588 2.303875 0.000000 11 O 3.854079 2.240367 2.508486 3.505661 1.217169 12 C 4.342854 1.410105 2.303875 1.496588 2.273799 13 O 5.232474 2.240367 3.505662 2.508486 3.404063 14 H 3.302374 3.383467 1.090374 2.216186 2.268325 15 H 4.322047 3.383467 2.216186 1.090374 3.379112 16 H 3.294514 2.788343 3.682532 3.243494 3.439818 17 H 3.296194 4.497908 5.008660 4.694507 4.892557 18 H 2.121959 2.788433 3.243461 3.682564 2.589997 19 H 2.120931 4.497961 4.694500 5.008685 4.335938 20 H 3.919599 4.671976 4.533241 3.711496 5.072144 21 H 3.393030 5.440465 4.120892 3.695715 5.199918 22 H 2.138291 5.440534 3.695786 4.120891 4.630297 23 H 1.101703 4.672129 3.711557 4.533286 3.782949 11 12 13 14 15 11 O 0.000000 12 C 3.404063 0.000000 13 O 4.444608 1.217169 0.000000 14 H 2.929847 3.379112 4.565749 0.000000 15 H 4.565749 2.268325 2.929848 2.758862 0.000000 16 H 4.190688 2.590010 2.746922 4.528502 3.780210 17 H 5.464195 4.335931 4.451571 5.625588 5.041287 18 H 2.746863 3.439920 4.190832 3.780127 4.528533 19 H 4.451557 4.892619 5.464284 5.041252 5.625610 20 H 6.051593 3.782804 3.782175 5.112614 3.505168 21 H 6.124470 4.630188 5.153814 4.151068 3.230495 22 H 5.153964 5.199930 6.124457 3.230592 4.151010 23 H 3.782354 5.072245 6.051697 3.505184 5.112614 16 17 18 19 20 16 H 0.000000 17 H 1.803242 0.000000 18 H 2.253753 2.888513 0.000000 19 H 2.888503 2.259253 1.803242 0.000000 20 H 2.510846 2.500784 4.197698 4.194987 0.000000 21 H 4.130988 4.131985 4.755594 4.757901 2.497504 22 H 4.755607 4.757888 4.130983 4.131990 4.313220 23 H 4.197709 4.194976 2.510851 2.500779 5.021114 21 22 23 21 H 0.000000 22 H 2.462867 0.000000 23 H 4.313220 2.497504 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1165911 0.7154475 0.5936235 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 453.3172841237 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.906054764369E-01 A.U. after 11 cycles Convg = 0.5512D-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=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=3.72D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.26D-03 Max=4.67D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.91D-04 Max=8.06D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.45D-04 Max=1.57D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.65D-05 Max=2.47D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.07D-06 Max=5.46D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.37D-07 Max=8.73D-06 LinEq1: Iter= 8 NonCon= 14 RMS=1.20D-07 Max=1.09D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.28D-08 Max=9.89D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.46D-09 Max=1.18D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000988750 -0.000001761 0.000539539 2 6 0.000988798 0.000001709 0.000539559 3 6 0.000917028 0.000000470 0.000499800 4 6 0.000640708 -0.000001463 0.000334133 5 6 0.000640681 0.000001413 0.000334125 6 6 0.000916945 -0.000000528 0.000499767 7 8 0.000099180 0.000000013 0.000211970 8 6 -0.001759662 0.000011807 -0.001130045 9 6 -0.001759672 -0.000011734 -0.001130052 10 6 -0.000604896 -0.000007842 -0.000319561 11 8 -0.000273709 -0.000022067 -0.000042505 12 6 -0.000604903 0.000007883 -0.000319569 13 8 -0.000273723 0.000022106 -0.000042519 14 1 -0.000220845 -0.000011987 -0.000124406 15 1 -0.000220846 0.000011997 -0.000124408 16 1 0.000055638 0.000002129 0.000002319 17 1 0.000030197 -0.000000206 0.000037230 18 1 0.000055635 -0.000002139 0.000002321 19 1 0.000030196 0.000000208 0.000037228 20 1 0.000084664 0.000000656 0.000046217 21 1 0.000092596 0.000000426 0.000051325 22 1 0.000092588 -0.000000431 0.000051321 23 1 0.000084650 -0.000000661 0.000046211 ------------------------------------------------------------------- Cartesian Forces: Max 0.001759672 RMS 0.000479073 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: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 9.02013 # 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 2.465711 0.724001 -0.585617 2 6 0 2.465616 -0.724259 -0.585554 3 6 0 1.894945 -1.409038 0.418446 4 6 0 1.226821 -0.760865 1.571845 5 6 0 1.226911 0.760954 1.571773 6 6 0 1.895125 1.408941 0.418322 7 8 0 -2.049271 0.000061 0.326455 8 6 0 -0.720614 0.674624 -1.498812 9 6 0 -0.720649 -0.674635 -1.498789 10 6 0 -1.555517 1.136918 -0.345930 11 8 0 -1.870274 2.222323 0.106046 12 6 0 -1.555577 -1.136845 -0.345891 13 8 0 -1.870392 -2.222218 0.106122 14 1 0 -0.221472 1.379492 -2.164343 15 1 0 -0.221542 -1.379551 -2.164294 16 1 0 0.160403 -1.126608 1.607305 17 1 0 1.719443 -1.129637 2.513671 18 1 0 0.160536 1.126827 1.607185 19 1 0 1.719564 1.129756 2.513572 20 1 0 1.898179 -2.510572 0.436725 21 1 0 2.960241 -1.231593 -1.427039 22 1 0 2.960406 1.231197 -1.427143 23 1 0 1.898503 2.510476 0.436506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448260 0.000000 3 C 2.425649 1.342611 0.000000 4 C 2.897294 2.488036 1.482176 0.000000 5 C 2.488036 2.897294 2.546625 1.521819 0.000000 6 C 1.342611 2.425649 2.817979 2.546625 1.482176 7 O 4.662728 4.662683 4.189375 3.586473 3.586523 8 C 3.314971 3.597635 3.854695 3.909228 3.637142 9 C 3.597632 3.314928 3.325126 3.637150 3.909253 10 C 4.049473 4.437445 4.355669 3.875674 3.400124 11 O 4.639411 5.287778 5.240348 4.543123 3.725118 12 C 4.437451 4.049403 3.544630 3.400120 3.875735 13 O 5.287768 4.639317 3.864785 3.725134 4.543208 14 H 3.184808 3.760158 4.350393 4.542882 4.054500 15 H 3.760118 3.184753 3.339301 4.054536 4.542905 16 H 3.680775 3.206949 2.121741 1.127951 2.168316 17 H 3.687611 3.213457 2.121046 1.125036 2.168893 18 H 3.206943 3.680764 3.294221 2.168316 1.127951 19 H 3.213463 3.687621 3.296330 2.168892 1.125036 20 H 3.439438 2.134937 1.101690 2.191048 3.527296 21 H 2.185611 1.100063 2.138261 3.495659 3.995942 22 H 1.100063 2.185611 3.392971 3.995942 3.495659 23 H 2.134937 3.439438 3.919557 3.527296 2.191048 6 7 8 9 10 6 C 0.000000 7 O 4.189469 0.000000 8 C 3.325164 2.356261 0.000000 9 C 3.854721 2.356261 1.349259 0.000000 10 C 3.544716 1.410084 1.496635 2.303868 0.000000 11 O 3.864885 2.240328 2.508517 3.505638 1.217152 12 C 4.355731 1.410085 2.303869 1.496635 2.273762 13 O 5.240410 2.240328 3.505638 2.508517 3.404011 14 H 3.339313 3.383453 1.090373 2.216208 2.268291 15 H 4.350388 3.383453 2.216208 1.090373 3.379135 16 H 3.294230 2.791527 3.697106 3.260115 3.447181 17 H 3.296321 4.501482 5.030831 4.718147 4.903056 18 H 2.121741 2.791616 3.260082 3.697138 2.599923 19 H 2.121046 4.501534 4.718139 5.030855 4.347753 20 H 3.919558 4.679508 4.555201 3.738333 5.083773 21 H 3.392971 5.448571 4.145782 3.723479 5.212553 22 H 2.138261 5.448639 3.723549 4.145780 4.644510 23 H 1.101690 4.679660 3.738393 4.555244 3.798569 11 12 13 14 15 11 O 0.000000 12 C 3.404011 0.000000 13 O 4.444541 1.217152 0.000000 14 H 2.929775 3.379135 4.565771 0.000000 15 H 4.565771 2.268291 2.929775 2.759044 0.000000 16 H 4.194373 2.599936 2.752824 4.544413 3.799319 17 H 5.469768 4.347747 4.458356 5.652141 5.070823 18 H 2.752765 3.447283 4.194516 3.799236 4.544445 19 H 4.458342 4.903117 5.469856 5.070787 5.652163 20 H 6.058950 3.798426 3.794017 5.137224 3.540865 21 H 6.133005 4.644402 5.164003 4.181468 3.269431 22 H 5.164152 5.212565 6.132991 3.269526 4.181410 23 H 3.794195 5.083873 6.059052 3.540880 5.137224 16 17 18 19 20 16 H 0.000000 17 H 1.803362 0.000000 18 H 2.253436 2.888519 0.000000 19 H 2.888509 2.259394 1.803362 0.000000 20 H 2.511071 2.500527 4.197625 4.194900 0.000000 21 H 4.130055 4.132695 4.754683 4.758536 2.497475 22 H 4.754696 4.758523 4.130050 4.132701 4.313139 23 H 4.197635 4.194890 2.511076 2.500522 5.021048 21 22 23 21 H 0.000000 22 H 2.462790 0.000000 23 H 4.313139 2.497475 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1148128 0.7104803 0.5907092 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 452.8142517093 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.909206027734E-01 A.U. after 11 cycles Convg = 0.4641D-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=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=3.74D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.24D-03 Max=4.72D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.84D-04 Max=8.13D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.46D-04 Max=1.58D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.65D-05 Max=2.40D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.04D-06 Max=5.22D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.31D-07 Max=8.49D-06 LinEq1: Iter= 8 NonCon= 14 RMS=1.19D-07 Max=1.08D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.27D-08 Max=9.82D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.45D-09 Max=1.17D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000972041 -0.000001290 0.000528163 2 6 0.000972092 0.000001239 0.000528182 3 6 0.000856393 0.000001076 0.000463233 4 6 0.000576967 -0.000001533 0.000295467 5 6 0.000576941 0.000001486 0.000295458 6 6 0.000856311 -0.000001130 0.000463201 7 8 0.000133941 0.000000012 0.000212537 8 6 -0.001696691 0.000012074 -0.001071444 9 6 -0.001696702 -0.000012003 -0.001071454 10 6 -0.000568441 -0.000007965 -0.000299422 11 8 -0.000239634 -0.000022194 -0.000032808 12 6 -0.000568454 0.000008004 -0.000299434 13 8 -0.000239652 0.000022230 -0.000032822 14 1 -0.000213651 -0.000012405 -0.000116567 15 1 -0.000213653 0.000012414 -0.000116570 16 1 0.000050450 0.000001880 -0.000000247 17 1 0.000025312 -0.000000010 0.000033665 18 1 0.000050447 -0.000001889 -0.000000245 19 1 0.000025311 0.000000012 0.000033663 20 1 0.000077539 0.000000495 0.000042072 21 1 0.000092808 0.000000458 0.000051654 22 1 0.000092799 -0.000000463 0.000051650 23 1 0.000077525 -0.000000499 0.000042067 ------------------------------------------------------------------- Cartesian Forces: Max 0.001696702 RMS 0.000456993 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: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 9.28545 # 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 2.475634 0.723990 -0.580219 2 6 0 2.475539 -0.724249 -0.580157 3 6 0 1.903510 -1.409027 0.423032 4 6 0 1.232479 -0.760862 1.574711 5 6 0 1.232569 0.760952 1.574640 6 6 0 1.903690 1.408929 0.422908 7 8 0 -2.048353 0.000061 0.328420 8 6 0 -0.737635 0.674601 -1.509814 9 6 0 -0.737670 -0.674611 -1.509791 10 6 0 -1.561285 1.136901 -0.348812 11 8 0 -1.872059 2.222292 0.105904 12 6 0 -1.561344 -1.136828 -0.348773 13 8 0 -1.872177 -2.222187 0.105980 14 1 0 -0.245667 1.379577 -2.180552 15 1 0 -0.245738 -1.379635 -2.180504 16 1 0 0.165894 -1.126469 1.607045 17 1 0 1.722443 -1.129692 2.517885 18 1 0 0.166027 1.126687 1.606927 19 1 0 1.722563 1.129812 2.517786 20 1 0 1.907326 -2.510541 0.441657 21 1 0 2.971692 -1.231559 -1.420750 22 1 0 2.971856 1.231162 -1.420854 23 1 0 1.907649 2.510444 0.441438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448239 0.000000 3 C 2.425613 1.342582 0.000000 4 C 2.897231 2.487970 1.482149 0.000000 5 C 2.487970 2.897231 2.546599 1.521814 0.000000 6 C 1.342582 2.425613 2.817955 2.546599 1.482149 7 O 4.670777 4.670732 4.196630 3.591115 3.591165 8 C 3.345398 3.625677 3.879826 3.931438 3.661013 9 C 3.625674 3.345355 3.354252 3.661022 3.931462 10 C 4.064573 4.451219 4.368329 3.886717 3.412715 11 O 4.649528 5.296640 5.248044 4.549150 3.732481 12 C 4.451225 4.064504 3.560196 3.412711 3.886777 13 O 5.296630 4.649434 3.875251 3.732497 4.549234 14 H 3.224336 3.793720 4.378804 4.568195 4.082811 15 H 3.793681 3.224282 3.376171 4.082848 4.568217 16 H 3.680112 3.206259 2.121564 1.127970 2.168225 17 H 3.688047 3.213939 2.121137 1.125023 2.168922 18 H 3.206253 3.680101 3.293979 2.168225 1.127970 19 H 3.213945 3.688057 3.296428 2.168921 1.125023 20 H 3.439389 2.134903 1.101678 2.191028 3.527266 21 H 2.185574 1.100058 2.138233 3.495598 3.995874 22 H 1.100058 2.185574 3.392916 3.995874 3.495598 23 H 2.134902 3.439389 3.919516 3.527266 2.191028 6 7 8 9 10 6 C 0.000000 7 O 4.196722 0.000000 8 C 3.354288 2.356288 0.000000 9 C 3.879851 2.356288 1.349212 0.000000 10 C 3.560281 1.410066 1.496678 2.303864 0.000000 11 O 3.875349 2.240291 2.508547 3.505618 1.217136 12 C 4.368390 1.410066 2.303864 1.496678 2.273730 13 O 5.248106 2.240291 3.505618 2.508548 3.403963 14 H 3.376182 3.383442 1.090372 2.216230 2.268262 15 H 4.378799 3.383442 2.216230 1.090372 3.379158 16 H 3.293988 2.794073 3.711473 3.276473 3.454182 17 H 3.296419 4.504331 5.052704 4.741458 4.913071 18 H 2.121564 2.794162 3.276440 3.711505 2.609334 19 H 2.121138 4.504383 4.741451 5.052728 4.359024 20 H 3.919516 4.686506 4.577029 3.764942 5.095089 21 H 3.392916 5.456861 4.171389 3.751997 5.225565 22 H 2.138233 5.456928 3.752066 4.171386 4.659133 23 H 1.101678 4.686656 3.765001 4.577071 3.813740 11 12 13 14 15 11 O 0.000000 12 C 3.403963 0.000000 13 O 4.444479 1.217136 0.000000 14 H 2.929710 3.379159 4.565793 0.000000 15 H 4.565792 2.268262 2.929711 2.759212 0.000000 16 H 4.197723 2.609346 2.758176 4.560213 3.818254 17 H 5.474842 4.359018 4.464541 5.678486 5.100105 18 H 2.758117 3.454283 4.197865 3.818172 4.560244 19 H 4.464526 4.913132 5.474930 5.100068 5.678508 20 H 6.065986 3.813599 3.805321 5.161819 3.576362 21 H 6.141798 4.659026 5.174487 4.212686 3.309230 22 H 5.174634 5.225575 6.141783 3.309324 4.212629 23 H 3.805497 5.095188 6.066087 3.576376 5.161818 16 17 18 19 20 16 H 0.000000 17 H 1.803464 0.000000 18 H 2.253155 2.888515 0.000000 19 H 2.888506 2.259504 1.803463 0.000000 20 H 2.511248 2.500329 4.197546 4.194831 0.000000 21 H 4.129296 4.133261 4.753935 4.759039 2.497445 22 H 4.753948 4.759027 4.129292 4.133266 4.313063 23 H 4.197557 4.194821 2.511254 2.500324 5.020984 21 22 23 21 H 0.000000 22 H 2.462721 0.000000 23 H 4.313063 2.497445 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1131108 0.7056172 0.5878278 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 452.3223616160 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.912212163269E-01 A.U. after 11 cycles Convg = 0.5360D-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=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=3.77D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.22D-03 Max=4.76D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.78D-04 Max=8.20D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.47D-04 Max=1.58D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.66D-05 Max=2.27D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.01D-06 Max=4.70D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.24D-07 Max=8.51D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.18D-07 Max=1.07D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.26D-08 Max=9.29D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.44D-09 Max=1.15D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000950473 -0.000000742 0.000515078 2 6 0.000950523 0.000000692 0.000515098 3 6 0.000800630 0.000001680 0.000429916 4 6 0.000518264 -0.000001640 0.000260101 5 6 0.000518237 0.000001597 0.000260093 6 6 0.000800547 -0.000001729 0.000429884 7 8 0.000163768 0.000000010 0.000209772 8 6 -0.001633599 0.000012255 -0.001013785 9 6 -0.001633613 -0.000012187 -0.001013795 10 6 -0.000533707 -0.000008032 -0.000280676 11 8 -0.000207496 -0.000022436 -0.000024376 12 6 -0.000533721 0.000008069 -0.000280686 13 8 -0.000207519 0.000022469 -0.000024392 14 1 -0.000206285 -0.000012734 -0.000108883 15 1 -0.000206288 0.000012743 -0.000108884 16 1 0.000045712 0.000001694 -0.000002736 17 1 0.000020668 0.000000156 0.000030389 18 1 0.000045708 -0.000001703 -0.000002735 19 1 0.000020667 -0.000000153 0.000030387 20 1 0.000071289 0.000000397 0.000038459 21 1 0.000092237 0.000000508 0.000051661 22 1 0.000092230 -0.000000512 0.000051657 23 1 0.000071276 -0.000000401 0.000038454 ------------------------------------------------------------------- Cartesian Forces: Max 0.001633613 RMS 0.000435603 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: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 9.55077 # 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 2.485792 0.723980 -0.574711 2 6 0 2.485698 -0.724239 -0.574649 3 6 0 1.911914 -1.409014 0.427502 4 6 0 1.237804 -0.760860 1.577355 5 6 0 1.237893 0.760949 1.577283 6 6 0 1.912093 1.408916 0.427378 7 8 0 -2.047174 0.000061 0.330466 8 6 0 -0.754802 0.674581 -1.520751 9 6 0 -0.754837 -0.674590 -1.520728 10 6 0 -1.566969 1.136887 -0.351638 11 8 0 -1.873681 2.222263 0.105823 12 6 0 -1.567029 -1.136813 -0.351599 13 8 0 -1.873799 -2.222157 0.105898 14 1 0 -0.270097 1.379654 -2.196656 15 1 0 -0.270168 -1.379711 -2.196607 16 1 0 0.171068 -1.126344 1.606479 17 1 0 1.725012 -1.129735 2.521924 18 1 0 0.171200 1.126561 1.606360 19 1 0 1.725133 1.129855 2.521825 20 1 0 1.916165 -2.510510 0.446396 21 1 0 2.983609 -1.231528 -1.414208 22 1 0 2.983772 1.231131 -1.414312 23 1 0 1.916486 2.510413 0.446176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448219 0.000000 3 C 2.425579 1.342554 0.000000 4 C 2.897173 2.487911 1.482123 0.000000 5 C 2.487911 2.897173 2.546574 1.521809 0.000000 6 C 1.342554 2.425579 2.817931 2.546574 1.482123 7 O 4.678802 4.678758 4.203485 3.595109 3.595159 8 C 3.376224 3.654128 3.904925 3.953382 3.684578 9 C 3.654124 3.376182 3.383274 3.684586 3.953406 10 C 4.079844 4.465158 4.380787 3.897333 3.424809 11 O 4.659720 5.305573 5.255510 4.554752 3.739322 12 C 4.465164 4.079775 3.575491 3.424805 3.897393 13 O 5.305563 4.659627 3.885390 3.739338 4.554836 14 H 3.264282 3.827752 4.407272 4.593334 4.110893 15 H 3.827712 3.264230 3.412960 4.110930 4.593357 16 H 3.679570 3.205701 2.121422 1.127986 2.168142 17 H 3.688387 3.214317 2.121210 1.125012 2.168944 18 H 3.205695 3.679560 3.293772 2.168143 1.127986 19 H 3.214323 3.688397 3.296503 2.168943 1.125012 20 H 3.439340 2.134869 1.101666 2.191008 3.527237 21 H 2.185540 1.100053 2.138207 3.495541 3.995811 22 H 1.100053 2.185540 3.392864 3.995811 3.495541 23 H 2.134869 3.439340 3.919475 3.527237 2.191008 6 7 8 9 10 6 C 0.000000 7 O 4.203577 0.000000 8 C 3.383310 2.356312 0.000000 9 C 3.904949 2.356312 1.349170 0.000000 10 C 3.575575 1.410048 1.496719 2.303861 0.000000 11 O 3.885488 2.240256 2.508576 3.505601 1.217121 12 C 4.380848 1.410048 2.303861 1.496719 2.273700 13 O 5.255571 2.240256 3.505601 2.508576 3.403919 14 H 3.412970 3.383433 1.090373 2.216251 2.268237 15 H 4.407267 3.383433 2.216251 1.090373 3.379182 16 H 3.293780 2.795996 3.725605 3.292538 3.460810 17 H 3.296494 4.506475 5.074275 4.764436 4.922609 18 H 2.121422 2.796085 3.292506 3.725637 2.618224 19 H 2.121211 4.506527 4.764428 5.074298 4.369756 20 H 3.919475 4.693023 4.598754 3.791363 5.106132 21 H 3.392864 5.465297 4.197656 3.781204 5.238912 22 H 2.138207 5.465364 3.781271 4.197653 4.674120 23 H 1.101666 4.693171 3.791420 4.598796 3.828517 11 12 13 14 15 11 O 0.000000 12 C 3.403919 0.000000 13 O 4.444421 1.217121 0.000000 14 H 2.929655 3.379182 4.565814 0.000000 15 H 4.565814 2.268237 2.929655 2.759365 0.000000 16 H 4.200731 2.618236 2.762976 4.575859 3.836972 17 H 5.479419 4.369751 4.470125 5.704603 5.129111 18 H 2.762918 3.460911 4.200872 3.836891 4.575890 19 H 4.470109 4.922670 5.479507 5.129074 5.704625 20 H 6.072731 3.828378 3.816139 5.186409 3.611679 21 H 6.150807 4.674014 5.185218 4.244655 3.349802 22 H 5.185364 5.238922 6.150792 3.349893 4.244598 23 H 3.816312 5.106230 6.072831 3.611692 5.186408 16 17 18 19 20 16 H 0.000000 17 H 1.803550 0.000000 18 H 2.252905 2.888505 0.000000 19 H 2.888496 2.259590 1.803550 0.000000 20 H 2.511388 2.500179 4.197464 4.194777 0.000000 21 H 4.128680 4.133711 4.753321 4.759437 2.497415 22 H 4.753333 4.759425 4.128675 4.133716 4.312992 23 H 4.197474 4.194767 2.511394 2.500175 5.020923 21 22 23 21 H 0.000000 22 H 2.462659 0.000000 23 H 4.312992 2.497414 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1114841 0.7008569 0.5849799 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 451.8416013372 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.915076915960E-01 A.U. after 11 cycles Convg = 0.5972D-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=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=3.79D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.20D-03 Max=4.81D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.73D-04 Max=8.27D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.47D-04 Max=1.59D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.67D-05 Max=2.28D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.98D-06 Max=4.65D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.17D-07 Max=8.53D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.17D-07 Max=1.06D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.26D-08 Max=9.10D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.42D-09 Max=1.14D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000924670 -0.000000156 0.000500467 2 6 0.000924721 0.000000109 0.000500486 3 6 0.000748787 0.000002276 0.000399278 4 6 0.000464232 -0.000001777 0.000227757 5 6 0.000464205 0.000001737 0.000227750 6 6 0.000748704 -0.000002323 0.000399246 7 8 0.000188910 0.000000010 0.000204110 8 6 -0.001569969 0.000012364 -0.000956822 9 6 -0.001569986 -0.000012299 -0.000956834 10 6 -0.000500444 -0.000008053 -0.000263050 11 8 -0.000177316 -0.000022754 -0.000017212 12 6 -0.000500460 0.000008088 -0.000263060 13 8 -0.000177343 0.000022785 -0.000017231 14 1 -0.000198756 -0.000012988 -0.000101342 15 1 -0.000198759 0.000012997 -0.000101344 16 1 0.000041398 0.000001559 -0.000005085 17 1 0.000016311 0.000000298 0.000027352 18 1 0.000041394 -0.000001568 -0.000005083 19 1 0.000016310 -0.000000296 0.000027350 20 1 0.000065729 0.000000345 0.000035268 21 1 0.000090978 0.000000572 0.000051370 22 1 0.000090970 -0.000000575 0.000051367 23 1 0.000065716 -0.000000348 0.000035262 ------------------------------------------------------------------- Cartesian Forces: Max 0.001569986 RMS 0.000414704 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: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 9.81610 # 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 2.496157 0.723969 -0.569104 2 6 0 2.496063 -0.724229 -0.569041 3 6 0 1.920171 -1.409002 0.431869 4 6 0 1.242806 -0.760858 1.579782 5 6 0 1.242895 0.760946 1.579710 6 6 0 1.920349 1.408903 0.431744 7 8 0 -2.045746 0.000061 0.332576 8 6 0 -0.772106 0.674563 -1.531614 9 6 0 -0.772142 -0.674571 -1.531591 10 6 0 -1.572571 1.136874 -0.354412 11 8 0 -1.875138 2.222236 0.105798 12 6 0 -1.572631 -1.136800 -0.354373 13 8 0 -1.875257 -2.222130 0.105873 14 1 0 -0.294742 1.379724 -2.212634 15 1 0 -0.294814 -1.379780 -2.212586 16 1 0 0.175934 -1.126232 1.605594 17 1 0 1.727149 -1.129768 2.525801 18 1 0 0.176066 1.126447 1.605476 19 1 0 1.727269 1.129888 2.525701 20 1 0 1.924739 -2.510482 0.450968 21 1 0 2.995943 -1.231501 -1.407433 22 1 0 2.996105 1.231103 -1.407538 23 1 0 1.925058 2.510384 0.450748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448199 0.000000 3 C 2.425546 1.342529 0.000000 4 C 2.897121 2.487857 1.482099 0.000000 5 C 2.487857 2.897121 2.546550 1.521804 0.000000 6 C 1.342529 2.425546 2.817905 2.546550 1.482099 7 O 4.686785 4.686741 4.209967 3.598485 3.598534 8 C 3.407405 3.682947 3.929996 3.975058 3.707834 9 C 3.682943 3.407364 3.412201 3.707843 3.975082 10 C 4.095257 4.479236 4.393059 3.907536 3.436422 11 O 4.669959 5.314552 5.262754 4.559940 3.745653 12 C 4.479242 4.095189 3.590535 3.436419 3.907596 13 O 5.314541 4.669867 3.895218 3.745670 4.560023 14 H 3.304591 3.862203 4.435789 4.618285 4.138730 15 H 3.862164 3.304540 3.449660 4.138767 4.618308 16 H 3.679128 3.205252 2.121309 1.127998 2.168067 17 H 3.688651 3.214613 2.121268 1.125004 2.168960 18 H 3.205246 3.679119 3.293594 2.168067 1.127998 19 H 3.214619 3.688661 3.296560 2.168960 1.125004 20 H 3.439293 2.134837 1.101655 2.190990 3.527210 21 H 2.185508 1.100048 2.138182 3.495490 3.995754 22 H 1.100048 2.185508 3.392817 3.995754 3.495490 23 H 2.134836 3.439293 3.919434 3.527210 2.190990 6 7 8 9 10 6 C 0.000000 7 O 4.210058 0.000000 8 C 3.412235 2.356336 0.000000 9 C 3.930020 2.356336 1.349133 0.000000 10 C 3.590617 1.410032 1.496757 2.303860 0.000000 11 O 3.895315 2.240222 2.508603 3.505586 1.217108 12 C 4.393119 1.410032 2.303860 1.496757 2.273674 13 O 5.262815 2.240222 3.505586 2.508603 3.403879 14 H 3.449669 3.383427 1.090374 2.216271 2.268218 15 H 4.435785 3.383427 2.216271 1.090374 3.379204 16 H 3.293602 2.797316 3.739481 3.308289 3.467065 17 H 3.296551 4.507936 5.095538 4.787075 4.931677 18 H 2.121309 2.797404 3.308257 3.739512 2.626594 19 H 2.121269 4.507987 4.787066 5.095561 4.379959 20 H 3.919434 4.699106 4.620402 3.817627 5.116934 21 H 3.392817 5.473848 4.224535 3.811043 5.252559 22 H 2.138182 5.473913 3.811109 4.224531 4.689430 23 H 1.101655 4.699253 3.817682 4.620443 3.842944 11 12 13 14 15 11 O 0.000000 12 C 3.403879 0.000000 13 O 4.444366 1.217107 0.000000 14 H 2.929608 3.379205 4.565835 0.000000 15 H 4.565835 2.268218 2.929608 2.759504 0.000000 16 H 4.203394 2.626607 2.767226 4.591319 3.855437 17 H 5.483504 4.379954 4.475112 5.730476 5.157824 18 H 2.767169 3.467165 4.203535 3.855356 4.591350 19 H 4.475097 4.931738 5.483593 5.157787 5.730499 20 H 6.079213 3.842808 3.826513 5.211005 3.646837 21 H 6.160000 4.689325 5.196155 4.277318 3.391068 22 H 5.196301 5.252568 6.159984 3.391157 4.277261 23 H 3.826684 5.117030 6.079311 3.646849 5.211003 16 17 18 19 20 16 H 0.000000 17 H 1.803624 0.000000 18 H 2.252679 2.888489 0.000000 19 H 2.888479 2.259657 1.803624 0.000000 20 H 2.511499 2.500068 4.197380 4.194735 0.000000 21 H 4.128179 4.134068 4.752814 4.759751 2.497384 22 H 4.752826 4.759740 4.128175 4.134073 4.312926 23 H 4.197390 4.194725 2.511504 2.500064 5.020865 21 22 23 21 H 0.000000 22 H 2.462604 0.000000 23 H 4.312926 2.497384 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1099316 0.6961977 0.5821658 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 451.3718985748 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.917802975740E-01 A.U. after 11 cycles Convg = 0.6657D-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=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=3.81D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.18D-03 Max=4.85D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.67D-04 Max=8.34D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.48D-04 Max=1.60D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.68D-05 Max=2.29D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.95D-06 Max=4.75D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.11D-07 Max=8.55D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.16D-07 Max=1.05D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.25D-08 Max=9.13D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.41D-09 Max=1.13D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.86 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000895259 0.000000446 0.000484526 2 6 0.000895309 -0.000000491 0.000484544 3 6 0.000700136 0.000002869 0.000370860 4 6 0.000414508 -0.000001942 0.000198173 5 6 0.000414481 0.000001904 0.000198164 6 6 0.000700054 -0.000002912 0.000370828 7 8 0.000209684 0.000000009 0.000196005 8 6 -0.001505612 0.000012420 -0.000900477 9 6 -0.001505627 -0.000012358 -0.000900485 10 6 -0.000468451 -0.000008021 -0.000246396 11 8 -0.000149118 -0.000023143 -0.000011219 12 6 -0.000468469 0.000008052 -0.000246409 13 8 -0.000149149 0.000023171 -0.000011240 14 1 -0.000191083 -0.000013182 -0.000093937 15 1 -0.000191086 0.000013191 -0.000093939 16 1 0.000037478 0.000001465 -0.000007246 17 1 0.000012266 0.000000426 0.000024514 18 1 0.000037474 -0.000001473 -0.000007245 19 1 0.000012265 -0.000000423 0.000024512 20 1 0.000060727 0.000000321 0.000032419 21 1 0.000089125 0.000000645 0.000050819 22 1 0.000089118 -0.000000648 0.000050816 23 1 0.000060714 -0.000000324 0.000032414 ------------------------------------------------------------------- Cartesian Forces: Max 0.001505627 RMS 0.000394170 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: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 10.08143 # 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 2.506701 0.723959 -0.563405 2 6 0 2.506608 -0.724220 -0.563342 3 6 0 1.928295 -1.408989 0.436142 4 6 0 1.247497 -0.760855 1.582000 5 6 0 1.247586 0.760943 1.581928 6 6 0 1.928472 1.408890 0.436017 7 8 0 -2.044082 0.000061 0.334735 8 6 0 -0.789541 0.674547 -1.542394 9 6 0 -0.789576 -0.674554 -1.542371 10 6 0 -1.578092 1.136863 -0.357136 11 8 0 -1.876429 2.222211 0.105825 12 6 0 -1.578152 -1.136788 -0.357097 13 8 0 -1.876548 -2.222105 0.105900 14 1 0 -0.319588 1.379786 -2.228472 15 1 0 -0.319660 -1.379842 -2.228424 16 1 0 0.180503 -1.126129 1.604384 17 1 0 1.728853 -1.129794 2.529524 18 1 0 0.180634 1.126344 1.604265 19 1 0 1.728973 1.129914 2.529424 20 1 0 1.933084 -2.510454 0.455396 21 1 0 3.008652 -1.231476 -1.400443 22 1 0 3.008813 1.231078 -1.400549 23 1 0 1.933402 2.510356 0.455175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448179 0.000000 3 C 2.425514 1.342506 0.000000 4 C 2.897073 2.487809 1.482077 0.000000 5 C 2.487809 2.897073 2.546526 1.521798 0.000000 6 C 1.342506 2.425514 2.817879 2.546526 1.482077 7 O 4.694711 4.694668 4.216098 3.601272 3.601321 8 C 3.438905 3.712100 3.955042 3.996466 3.730782 9 C 3.712096 3.438865 3.441036 3.730792 3.996489 10 C 4.110787 4.493431 4.405156 3.917337 3.447570 11 O 4.680219 5.323556 5.269786 4.564722 3.751486 12 C 4.493436 4.110720 3.605342 3.447567 3.917397 13 O 5.323545 4.680128 3.904746 3.751504 4.564805 14 H 3.345215 3.897035 4.464349 4.643037 4.166311 15 H 3.896997 3.345165 3.486268 4.166348 4.643060 16 H 3.678768 3.204891 2.121220 1.128008 2.167997 17 H 3.688856 3.214843 2.121315 1.124998 2.168973 18 H 3.204886 3.678758 3.293439 2.167998 1.128008 19 H 3.214848 3.688866 3.296603 2.168972 1.124998 20 H 3.439248 2.134805 1.101644 2.190973 3.527183 21 H 2.185479 1.100043 2.138160 3.495442 3.995701 22 H 1.100043 2.185478 3.392773 3.995701 3.495442 23 H 2.134805 3.439248 3.919395 3.527183 2.190973 6 7 8 9 10 6 C 0.000000 7 O 4.216188 0.000000 8 C 3.441070 2.356357 0.000000 9 C 3.955065 2.356357 1.349101 0.000000 10 C 3.605423 1.410017 1.496792 2.303860 0.000000 11 O 3.904841 2.240191 2.508629 3.505574 1.217094 12 C 4.405215 1.410017 2.303860 1.496792 2.273651 13 O 5.269846 2.240191 3.505574 2.508629 3.403842 14 H 3.486276 3.383423 1.090377 2.216289 2.268202 15 H 4.464344 3.383423 2.216289 1.090377 3.379227 16 H 3.293448 2.798052 3.753083 3.323709 3.472945 17 H 3.296594 4.508737 5.116490 4.809372 4.940285 18 H 2.121219 2.798139 3.323676 3.753114 2.634449 19 H 2.121316 4.508788 4.809363 5.116513 4.389641 20 H 3.919395 4.704795 4.641991 3.843759 5.127522 21 H 3.392773 5.482486 4.251981 3.841464 5.266473 22 H 2.138160 5.482551 3.841528 4.251977 4.705027 23 H 1.101644 4.704940 3.843812 4.642031 3.857061 11 12 13 14 15 11 O 0.000000 12 C 3.403842 0.000000 13 O 4.444316 1.217094 0.000000 14 H 2.929569 3.379227 4.565855 0.000000 15 H 4.565855 2.268202 2.929569 2.759628 0.000000 16 H 4.205714 2.634462 2.770934 4.606570 3.873622 17 H 5.487104 4.389637 4.479510 5.756095 5.186232 18 H 2.770876 3.473045 4.205854 3.873542 4.606601 19 H 4.479494 4.940346 5.487192 5.186194 5.756118 20 H 6.085451 3.856927 3.836481 5.235614 3.681852 21 H 6.169345 4.704924 5.207264 4.310627 3.432962 22 H 5.207408 5.266482 6.169328 3.433049 4.310570 23 H 3.836650 5.127617 6.085548 3.681862 5.235612 16 17 18 19 20 16 H 0.000000 17 H 1.803686 0.000000 18 H 2.252473 2.888467 0.000000 19 H 2.888458 2.259708 1.803686 0.000000 20 H 2.511586 2.499988 4.197295 4.194703 0.000000 21 H 4.127773 4.134352 4.752397 4.760000 2.497353 22 H 4.752408 4.759988 4.127768 4.134357 4.312864 23 H 4.197304 4.194694 2.511591 2.499984 5.020811 21 22 23 21 H 0.000000 22 H 2.462555 0.000000 23 H 4.312864 2.497353 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1084526 0.6916375 0.5793855 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 450.9131533739 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.920392447629E-01 A.U. after 11 cycles Convg = 0.6899D-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=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=3.82D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.16D-03 Max=4.90D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.62D-04 Max=8.41D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.49D-04 Max=1.60D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.68D-05 Max=2.40D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.92D-06 Max=5.01D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.04D-07 Max=8.93D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.16D-07 Max=1.04D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.24D-08 Max=9.16D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.40D-09 Max=1.12D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000862869 0.000001035 0.000467471 2 6 0.000862919 -0.000001077 0.000467490 3 6 0.000654153 0.000003455 0.000344323 4 6 0.000368743 -0.000002126 0.000171105 5 6 0.000368717 0.000002091 0.000171098 6 6 0.000654073 -0.000003495 0.000344292 7 8 0.000226426 0.000000007 0.000185914 8 6 -0.001440524 0.000012439 -0.000844791 9 6 -0.001440543 -0.000012379 -0.000844803 10 6 -0.000437602 -0.000007951 -0.000230568 11 8 -0.000122883 -0.000023577 -0.000006313 12 6 -0.000437622 0.000007980 -0.000230580 13 8 -0.000122916 0.000023603 -0.000006333 14 1 -0.000183306 -0.000013329 -0.000086678 15 1 -0.000183309 0.000013338 -0.000086679 16 1 0.000033924 0.000001400 -0.000009197 17 1 0.000008547 0.000000540 0.000021840 18 1 0.000033920 -0.000001408 -0.000009195 19 1 0.000008547 -0.000000537 0.000021838 20 1 0.000056166 0.000000318 0.000029844 21 1 0.000086776 0.000000727 0.000050042 22 1 0.000086770 -0.000000730 0.000050039 23 1 0.000056154 -0.000000322 0.000029839 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440543 RMS 0.000373944 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: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 10.34676 # 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 2.517403 0.723950 -0.557623 2 6 0 2.517311 -0.724211 -0.557559 3 6 0 1.936294 -1.408977 0.440329 4 6 0 1.251888 -0.760853 1.584014 5 6 0 1.251977 0.760941 1.583942 6 6 0 1.936470 1.408877 0.440204 7 8 0 -2.042192 0.000061 0.336929 8 6 0 -0.807098 0.674532 -1.553083 9 6 0 -0.807134 -0.674539 -1.553060 10 6 0 -1.583532 1.136852 -0.359812 11 8 0 -1.877553 2.222187 0.105901 12 6 0 -1.583593 -1.136778 -0.359774 13 8 0 -1.877672 -2.222081 0.105976 14 1 0 -0.344624 1.379842 -2.244156 15 1 0 -0.344697 -1.379897 -2.244109 16 1 0 0.184785 -1.126035 1.602843 17 1 0 1.730127 -1.129813 2.533102 18 1 0 0.184915 1.126248 1.602725 19 1 0 1.730247 1.129934 2.533001 20 1 0 1.941228 -2.510429 0.459699 21 1 0 3.021700 -1.231455 -1.393251 22 1 0 3.021860 1.231056 -1.393357 23 1 0 1.941544 2.510330 0.459477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448161 0.000000 3 C 2.425484 1.342485 0.000000 4 C 2.897029 2.487765 1.482056 0.000000 5 C 2.487765 2.897029 2.546504 1.521794 0.000000 6 C 1.342485 2.425484 2.817854 2.546504 1.482056 7 O 4.702568 4.702525 4.221899 3.603495 3.603543 8 C 3.470691 3.741557 3.980063 4.017603 3.753423 9 C 3.741553 3.470652 3.469783 3.753433 4.017626 10 C 4.126414 4.507724 4.417086 3.926749 3.458265 11 O 4.690482 5.332567 5.276611 4.569108 3.756834 12 C 4.507729 4.126347 3.619925 3.458263 3.926808 13 O 5.332556 4.690391 3.913983 3.756851 4.569190 14 H 3.386118 3.932216 4.492946 4.667581 4.193627 15 H 3.932178 3.386069 3.522779 4.193665 4.667604 16 H 3.678473 3.204603 2.121150 1.128017 2.167933 17 H 3.689013 3.215021 2.121352 1.124994 2.168981 18 H 3.204598 3.678464 3.293305 2.167933 1.128017 19 H 3.215026 3.689023 3.296634 2.168981 1.124994 20 H 3.439204 2.134774 1.101633 2.190956 3.527158 21 H 2.185451 1.100039 2.138139 3.495398 3.995653 22 H 1.100039 2.185451 3.392733 3.995653 3.495398 23 H 2.134774 3.439204 3.919357 3.527158 2.190956 6 7 8 9 10 6 C 0.000000 7 O 4.221987 0.000000 8 C 3.469816 2.356376 0.000000 9 C 3.980086 2.356377 1.349072 0.000000 10 C 3.620005 1.410004 1.496825 2.303861 0.000000 11 O 3.914077 2.240161 2.508652 3.505563 1.217082 12 C 4.417144 1.410004 2.303861 1.496825 2.273630 13 O 5.276670 2.240161 3.505563 2.508653 3.403808 14 H 3.522786 3.383420 1.090379 2.216306 2.268191 15 H 4.492941 3.383420 2.216306 1.090379 3.379248 16 H 3.293313 2.798224 3.766397 3.338784 3.478451 17 H 3.296626 4.508900 5.137128 4.831323 4.948440 18 H 2.121150 2.798311 3.338752 3.766428 2.641793 19 H 2.121353 4.508951 4.831314 5.137151 4.398812 20 H 3.919357 4.710124 4.663536 3.869778 5.137917 21 H 3.392733 5.491189 4.279957 3.872424 5.280629 22 H 2.138139 5.491253 3.872487 4.279953 4.720882 23 H 1.101633 4.710267 3.869830 4.663575 3.870896 11 12 13 14 15 11 O 0.000000 12 C 3.403808 0.000000 13 O 4.444268 1.217082 0.000000 14 H 2.929537 3.379248 4.565874 0.000000 15 H 4.565874 2.268191 2.929537 2.759739 0.000000 16 H 4.207691 2.641806 2.774104 4.621591 3.891508 17 H 5.490224 4.398808 4.483325 5.781449 5.214324 18 H 2.774047 3.478550 4.207830 3.891429 4.621622 19 H 4.483308 4.948501 5.490312 5.214286 5.781472 20 H 6.091462 3.870764 3.846071 5.260244 3.716737 21 H 6.178817 4.720780 5.218512 4.344543 3.475432 22 H 5.218655 5.280637 6.178800 3.475516 4.344486 23 H 3.846237 5.138011 6.091559 3.716746 5.260242 16 17 18 19 20 16 H 0.000000 17 H 1.803740 0.000000 18 H 2.252283 2.888441 0.000000 19 H 2.888432 2.259746 1.803740 0.000000 20 H 2.511656 2.499933 4.197209 4.194679 0.000000 21 H 4.127443 4.134579 4.752051 4.760196 2.497322 22 H 4.752062 4.760185 4.127438 4.134583 4.312806 23 H 4.197218 4.194670 2.511661 2.499929 5.020759 21 22 23 21 H 0.000000 22 H 2.462511 0.000000 23 H 4.312806 2.497322 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1070468 0.6871744 0.5766390 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 450.4652625648 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.922847250224E-01 A.U. after 11 cycles Convg = 0.6205D-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=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.84D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.15D-03 Max=4.94D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.56D-04 Max=8.48D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.49D-04 Max=1.61D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.69D-05 Max=2.45D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.88D-06 Max=5.12D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.97D-07 Max=9.08D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.15D-07 Max=1.03D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.24D-08 Max=9.19D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.40D-09 Max=1.11D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.91 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 0.000828134 0.000001615 0.000449551 2 6 0.000828181 -0.000001655 0.000449567 3 6 0.000610457 0.000004037 0.000319394 4 6 0.000326637 -0.000002330 0.000146340 5 6 0.000326613 0.000002297 0.000146333 6 6 0.000610380 -0.000004075 0.000319364 7 8 0.000239508 0.000000005 0.000174278 8 6 -0.001374888 0.000012438 -0.000789925 9 6 -0.001374901 -0.000012381 -0.000789933 10 6 -0.000407835 -0.000007849 -0.000215467 11 8 -0.000098566 -0.000024044 -0.000002380 12 6 -0.000407855 0.000007878 -0.000215476 13 8 -0.000098603 0.000024066 -0.000002401 14 1 -0.000175469 -0.000013444 -0.000079576 15 1 -0.000175472 0.000013453 -0.000079577 16 1 0.000030707 0.000001364 -0.000010927 17 1 0.000005151 0.000000643 0.000019309 18 1 0.000030703 -0.000001372 -0.000010925 19 1 0.000005150 -0.000000640 0.000019307 20 1 0.000051973 0.000000329 0.000027497 21 1 0.000084020 0.000000817 0.000049079 22 1 0.000084013 -0.000000819 0.000049075 23 1 0.000051960 -0.000000332 0.000027492 ------------------------------------------------------------------- Cartesian Forces: Max 0.001374901 RMS 0.000354018 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: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 10.61208 # 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 2.528246 0.723941 -0.551762 2 6 0 2.528154 -0.724203 -0.551699 3 6 0 1.944177 -1.408965 0.444437 4 6 0 1.255987 -0.760851 1.585829 5 6 0 1.256075 0.760938 1.585757 6 6 0 1.944352 1.408864 0.444311 7 8 0 -2.040084 0.000062 0.339146 8 6 0 -0.824774 0.674520 -1.563674 9 6 0 -0.824810 -0.674526 -1.563651 10 6 0 -1.588892 1.136844 -0.362443 11 8 0 -1.878508 2.222165 0.106023 12 6 0 -1.588953 -1.136769 -0.362405 13 8 0 -1.878628 -2.222059 0.106097 14 1 0 -0.369844 1.379892 -2.259678 15 1 0 -0.369917 -1.379946 -2.259631 16 1 0 0.188788 -1.125947 1.600969 17 1 0 1.730973 -1.129827 2.536539 18 1 0 0.188918 1.126159 1.600851 19 1 0 1.731093 1.129948 2.536438 20 1 0 1.949195 -2.510404 0.463890 21 1 0 3.035058 -1.231436 -1.385868 22 1 0 3.035217 1.231037 -1.385975 23 1 0 1.949509 2.510305 0.463668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448143 0.000000 3 C 2.425456 1.342466 0.000000 4 C 2.896989 2.487725 1.482036 0.000000 5 C 2.487725 2.896989 2.546482 1.521789 0.000000 6 C 1.342466 2.425456 2.817829 2.546482 1.482036 7 O 4.710345 4.710304 4.227384 3.605176 3.605224 8 C 3.502734 3.771292 4.005060 4.038468 3.775754 9 C 3.771287 3.502696 3.498443 3.775764 4.038491 10 C 4.142119 4.522099 4.428857 3.935778 3.468519 11 O 4.700727 5.341568 5.283233 4.573103 3.761703 12 C 4.522103 4.142054 3.634294 3.468517 3.935836 13 O 5.341556 4.700638 3.922937 3.761721 4.573185 14 H 3.427269 3.967720 4.521577 4.691912 4.220674 15 H 3.967683 3.427222 3.559194 4.220712 4.691934 16 H 3.678233 3.204374 2.121098 1.128025 2.167872 17 H 3.689133 3.215158 2.121383 1.124991 2.168987 18 H 3.204369 3.678224 3.293187 2.167872 1.128025 19 H 3.215163 3.689142 3.296658 2.168987 1.124991 20 H 3.439163 2.134744 1.101623 2.190940 3.527135 21 H 2.185426 1.100034 2.138119 3.495358 3.995609 22 H 1.100034 2.185426 3.392695 3.995608 3.495358 23 H 2.134744 3.439163 3.919321 3.527135 2.190940 6 7 8 9 10 6 C 0.000000 7 O 4.227471 0.000000 8 C 3.498474 2.356394 0.000000 9 C 4.005082 2.356394 1.349046 0.000000 10 C 3.634372 1.409991 1.496855 2.303862 0.000000 11 O 3.923029 2.240133 2.508674 3.505554 1.217070 12 C 4.428914 1.409991 2.303862 1.496855 2.273612 13 O 5.283291 2.240133 3.505554 2.508674 3.403778 14 H 3.559200 3.383418 1.090382 2.216322 2.268182 15 H 4.521572 3.383418 2.216322 1.090382 3.379268 16 H 3.293195 2.797849 3.779411 3.353502 3.483583 17 H 3.296650 4.508442 5.157446 4.852925 4.956147 18 H 2.121098 2.797936 3.353470 3.779442 2.648630 19 H 2.121383 4.508493 4.852915 5.157469 4.407477 20 H 3.919321 4.715119 4.685047 3.895699 5.148136 21 H 3.392695 5.499938 4.308432 3.903887 5.295003 22 H 2.138119 5.500001 3.903949 4.308427 4.736968 23 H 1.101623 4.715260 3.895749 4.685084 3.884473 11 12 13 14 15 11 O 0.000000 12 C 3.403778 0.000000 13 O 4.444224 1.217070 0.000000 14 H 2.929510 3.379268 4.565892 0.000000 15 H 4.565892 2.268182 2.929510 2.759839 0.000000 16 H 4.209327 2.648644 2.776744 4.636367 3.909079 17 H 5.492869 4.407474 4.486562 5.806533 5.242094 18 H 2.776687 3.483682 4.209465 3.909000 4.636398 19 H 4.486543 4.956208 5.492958 5.242054 5.806556 20 H 6.097261 3.884344 3.855306 5.284901 3.751505 21 H 6.188394 4.736867 5.229876 4.379034 3.518433 22 H 5.230017 5.295011 6.188377 3.518516 4.378977 23 H 3.855469 5.148228 6.097356 3.751512 5.284898 16 17 18 19 20 16 H 0.000000 17 H 1.803786 0.000000 18 H 2.252106 2.888411 0.000000 19 H 2.888403 2.259775 1.803785 0.000000 20 H 2.511713 2.499897 4.197124 4.194662 0.000000 21 H 4.127175 4.134760 4.751764 4.760351 2.497292 22 H 4.751774 4.760340 4.127171 4.134764 4.312751 23 H 4.197133 4.194653 2.511718 2.499893 5.020710 21 22 23 21 H 0.000000 22 H 2.462472 0.000000 23 H 4.312751 2.497292 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1057141 0.6828067 0.5739260 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 450.0281404028 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.925169430951E-01 A.U. after 11 cycles Convg = 0.6010D-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=3.51D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.86D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.13D-03 Max=4.98D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.52D-04 Max=8.54D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.50D-04 Max=1.61D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.70D-05 Max=2.48D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.85D-06 Max=5.16D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.90D-07 Max=9.16D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.15D-07 Max=1.02D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.23D-08 Max=9.30D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.39D-09 Max=1.11D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000791683 0.000002177 0.000431019 2 6 0.000791727 -0.000002214 0.000431034 3 6 0.000568802 0.000004620 0.000295886 4 6 0.000287904 -0.000002552 0.000123683 5 6 0.000287880 0.000002520 0.000123677 6 6 0.000568724 -0.000004655 0.000295855 7 8 0.000249331 0.000000003 0.000161521 8 6 -0.001308995 0.000012422 -0.000736094 9 6 -0.001309013 -0.000012368 -0.000736104 10 6 -0.000379124 -0.000007712 -0.000201045 11 8 -0.000076120 -0.000024543 0.000000705 12 6 -0.000379142 0.000007738 -0.000201058 13 8 -0.000076164 0.000024564 0.000000687 14 1 -0.000167621 -0.000013540 -0.000072648 15 1 -0.000167624 0.000013549 -0.000072650 16 1 0.000027805 0.000001345 -0.000012435 17 1 0.000002071 0.000000743 0.000016902 18 1 0.000027802 -0.000001353 -0.000012433 19 1 0.000002070 -0.000000741 0.000016901 20 1 0.000048074 0.000000349 0.000025335 21 1 0.000080937 0.000000912 0.000047967 22 1 0.000080930 -0.000000914 0.000047963 23 1 0.000048062 -0.000000352 0.000025330 ------------------------------------------------------------------- Cartesian Forces: Max 0.001309013 RMS 0.000334432 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: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 10.87741 # 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 2.539213 0.723932 -0.545828 2 6 0 2.539122 -0.724195 -0.545764 3 6 0 1.951949 -1.408953 0.448470 4 6 0 1.259801 -0.760849 1.587448 5 6 0 1.259889 0.760935 1.587376 6 6 0 1.952123 1.408852 0.448344 7 8 0 -2.037767 0.000062 0.341376 8 6 0 -0.842562 0.674509 -1.574159 9 6 0 -0.842598 -0.674514 -1.574137 10 6 0 -1.594170 1.136836 -0.365029 11 8 0 -1.879293 2.222145 0.106186 12 6 0 -1.594231 -1.136761 -0.364991 13 8 0 -1.879413 -2.222038 0.106260 14 1 0 -0.395244 1.379937 -2.275029 15 1 0 -0.395317 -1.379990 -2.274983 16 1 0 0.192519 -1.125865 1.598757 17 1 0 1.731393 -1.129837 2.539838 18 1 0 0.192648 1.126075 1.598640 19 1 0 1.731513 1.129959 2.539736 20 1 0 1.957000 -2.510381 0.467982 21 1 0 3.048701 -1.231419 -1.378301 22 1 0 3.048858 1.231019 -1.378408 23 1 0 1.957311 2.510282 0.467758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448127 0.000000 3 C 2.425429 1.342448 0.000000 4 C 2.896952 2.487689 1.482018 0.000000 5 C 2.487689 2.896952 2.546462 1.521784 0.000000 6 C 1.342448 2.425429 2.817805 2.546462 1.482018 7 O 4.718035 4.717994 4.232567 3.606332 3.606380 8 C 3.535012 3.801283 4.030029 4.059057 3.797772 9 C 3.801278 3.534975 3.527015 3.797782 4.059079 10 C 4.157888 4.536541 4.440471 3.944429 3.478338 11 O 4.710940 5.350546 5.289654 4.576712 3.766101 12 C 4.536545 4.157823 3.648452 3.478337 3.944488 13 O 5.350534 4.710851 3.931610 3.766119 4.576795 14 H 3.468648 4.003527 4.550239 4.716022 4.247446 15 H 4.003490 3.468602 3.595511 4.247484 4.716045 16 H 3.678038 3.204193 2.121060 1.128032 2.167815 17 H 3.689223 3.215262 2.121407 1.124988 2.168991 18 H 3.204188 3.678030 3.293083 2.167815 1.128032 19 H 3.215267 3.689231 3.296674 2.168991 1.124988 20 H 3.439123 2.134715 1.101613 2.190925 3.527112 21 H 2.185403 1.100030 2.138101 3.495320 3.995568 22 H 1.100030 2.185403 3.392660 3.995568 3.495320 23 H 2.134715 3.439123 3.919286 3.527112 2.190926 6 7 8 9 10 6 C 0.000000 7 O 4.232653 0.000000 8 C 3.527045 2.356410 0.000000 9 C 4.030051 2.356410 1.349023 0.000000 10 C 3.648529 1.409980 1.496882 2.303865 0.000000 11 O 3.931700 2.240108 2.508694 3.505546 1.217059 12 C 4.440528 1.409980 2.303865 1.496882 2.273597 13 O 5.289712 2.240108 3.505546 2.508694 3.403750 14 H 3.595515 3.383418 1.090386 2.216337 2.268176 15 H 4.550234 3.383418 2.216337 1.090386 3.379288 16 H 3.293091 2.796943 3.792115 3.367854 3.488342 17 H 3.296667 4.507380 5.177440 4.874170 4.963409 18 H 2.121060 2.797029 3.367822 3.792146 2.654963 19 H 2.121408 4.507430 4.874160 5.177463 4.415640 20 H 3.919286 4.719800 4.706529 3.921531 5.158188 21 H 3.392660 5.508719 4.337378 3.935823 5.309576 22 H 2.138101 5.508781 3.935883 4.337372 4.753264 23 H 1.101613 4.719939 3.921579 4.706565 3.897808 11 12 13 14 15 11 O 0.000000 12 C 3.403750 0.000000 13 O 4.444183 1.217059 0.000000 14 H 2.929488 3.379288 4.565909 0.000000 15 H 4.565909 2.268176 2.929488 2.759927 0.000000 16 H 4.210622 2.654977 2.778857 4.650885 3.926320 17 H 5.495043 4.415638 4.489223 5.831338 5.269532 18 H 2.778800 3.488440 4.210760 3.926242 4.650916 19 H 4.489204 4.963470 5.495132 5.269492 5.831361 20 H 6.102855 3.897681 3.864201 5.309589 3.786163 21 H 6.198058 4.753165 5.241331 4.414075 3.561934 22 H 5.241471 5.309583 6.198040 3.562014 4.414018 23 H 3.864361 5.158279 6.102949 3.786169 5.309586 16 17 18 19 20 16 H 0.000000 17 H 1.803825 0.000000 18 H 2.251940 2.888379 0.000000 19 H 2.888371 2.259797 1.803824 0.000000 20 H 2.511759 2.499878 4.197040 4.194650 0.000000 21 H 4.126960 4.134904 4.751525 4.760473 2.497262 22 H 4.751535 4.760463 4.126956 4.134908 4.312701 23 H 4.197048 4.194642 2.511764 2.499874 5.020663 21 22 23 21 H 0.000000 22 H 2.462438 0.000000 23 H 4.312701 2.497262 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1044547 0.6785330 0.5712468 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 449.6017339426 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.927361395812E-01 A.U. after 11 cycles Convg = 0.6489D-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=3.58D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.87D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.12D-03 Max=5.02D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.47D-04 Max=8.61D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.51D-04 Max=1.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.70D-05 Max=2.49D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.81D-06 Max=5.19D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.84D-07 Max=9.22D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.14D-07 Max=1.01D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.23D-08 Max=9.44D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.38D-09 Max=1.11D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000754069 0.000002722 0.000412111 2 6 0.000754111 -0.000002756 0.000412125 3 6 0.000529053 0.000005206 0.000273672 4 6 0.000252289 -0.000002790 0.000102959 5 6 0.000252267 0.000002761 0.000102953 6 6 0.000528977 -0.000005238 0.000273643 7 8 0.000256280 0.000000003 0.000148032 8 6 -0.001243244 0.000012412 -0.000683559 9 6 -0.001243261 -0.000012361 -0.000683569 10 6 -0.000351469 -0.000007554 -0.000187283 11 8 -0.000055484 -0.000025067 0.000003070 12 6 -0.000351490 0.000007580 -0.000187291 13 8 -0.000055527 0.000025084 0.000003049 14 1 -0.000159820 -0.000013628 -0.000065918 15 1 -0.000159822 0.000013636 -0.000065918 16 1 0.000025192 0.000001347 -0.000013726 17 1 -0.000000707 0.000000836 0.000014605 18 1 0.000025188 -0.000001354 -0.000013724 19 1 -0.000000707 -0.000000834 0.000014603 20 1 0.000044445 0.000000376 0.000023337 21 1 0.000077617 0.000001013 0.000046751 22 1 0.000077610 -0.000001015 0.000046747 23 1 0.000044433 -0.000000378 0.000023332 ------------------------------------------------------------------- Cartesian Forces: Max 0.001243261 RMS 0.000315248 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: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 11.14274 # 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 2.550291 0.723925 -0.539821 2 6 0 2.550201 -0.724187 -0.539757 3 6 0 1.959614 -1.408941 0.452433 4 6 0 1.263334 -0.760847 1.588871 5 6 0 1.263421 0.760933 1.588799 6 6 0 1.959787 1.408840 0.452306 7 8 0 -2.035246 0.000062 0.343611 8 6 0 -0.860458 0.674500 -1.584533 9 6 0 -0.860495 -0.674504 -1.584511 10 6 0 -1.599365 1.136830 -0.367570 11 8 0 -1.879905 2.222126 0.106389 12 6 0 -1.599427 -1.136754 -0.367532 13 8 0 -1.880026 -2.222019 0.106463 14 1 0 -0.420821 1.379977 -2.290203 15 1 0 -0.420895 -1.380029 -2.290157 16 1 0 0.195983 -1.125786 1.596206 17 1 0 1.731388 -1.129845 2.543000 18 1 0 0.196112 1.125996 1.596088 19 1 0 1.731507 1.129967 2.542898 20 1 0 1.964656 -2.510360 0.471981 21 1 0 3.062609 -1.231403 -1.370556 22 1 0 3.062765 1.231003 -1.370663 23 1 0 1.964965 2.510260 0.471757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448112 0.000000 3 C 2.425404 1.342431 0.000000 4 C 2.896919 2.487656 1.482001 0.000000 5 C 2.487656 2.896919 2.546442 1.521780 0.000000 6 C 1.342431 2.425404 2.817781 2.546442 1.482001 7 O 4.725631 4.725590 4.237457 3.606977 3.607024 8 C 3.567503 3.831511 4.054968 4.079364 3.819473 9 C 3.831506 3.567467 3.555495 3.819484 4.079386 10 C 4.173705 4.551036 4.451931 3.952706 3.487725 11 O 4.721105 5.359487 5.295876 4.579938 3.770030 12 C 4.551040 4.173641 3.662404 3.487724 3.952764 13 O 5.359475 4.721018 3.940003 3.770049 4.580020 14 H 3.510235 4.039621 4.578929 4.739908 4.273938 15 H 4.039585 3.510191 3.631729 4.273976 4.739931 16 H 3.677881 3.204054 2.121035 1.128039 2.167761 17 H 3.689289 3.215339 2.121427 1.124987 2.168993 18 H 3.204049 3.677873 3.292991 2.167761 1.128039 19 H 3.215344 3.689297 3.296685 2.168993 1.124987 20 H 3.439085 2.134687 1.101604 2.190911 3.527091 21 H 2.185382 1.100026 2.138084 3.495286 3.995531 22 H 1.100026 2.185382 3.392628 3.995531 3.495286 23 H 2.134687 3.439085 3.919252 3.527091 2.190911 6 7 8 9 10 6 C 0.000000 7 O 4.237542 0.000000 8 C 3.555524 2.356424 0.000000 9 C 4.054988 2.356424 1.349004 0.000000 10 C 3.662479 1.409969 1.496907 2.303867 0.000000 11 O 3.940092 2.240084 2.508712 3.505539 1.217049 12 C 4.451986 1.409969 2.303867 1.496907 2.273584 13 O 5.295933 2.240084 3.505539 2.508712 3.403725 14 H 3.631733 3.383418 1.090390 2.216350 2.268172 15 H 4.578924 3.383418 2.216350 1.090390 3.379306 16 H 3.292999 2.795516 3.804497 3.381827 3.492724 17 H 3.296678 4.505722 5.197100 4.895052 4.970226 18 H 2.121034 2.795601 3.381796 3.804527 2.660792 19 H 2.121428 4.505772 4.895041 5.197123 4.423300 20 H 3.919252 4.724183 4.727986 3.947277 5.168083 21 H 3.392628 5.517518 4.366773 3.968205 5.324332 22 H 2.138084 5.517579 3.968264 4.366767 4.769751 23 H 1.101604 4.724321 3.947323 4.728021 3.910912 11 12 13 14 15 11 O 0.000000 12 C 3.403725 0.000000 13 O 4.444145 1.217049 0.000000 14 H 2.929470 3.379306 4.565924 0.000000 15 H 4.565924 2.268172 2.929470 2.760007 0.000000 16 H 4.211577 2.660805 2.780444 4.665134 3.943221 17 H 5.496746 4.423299 4.491310 5.855857 5.296633 18 H 2.780387 3.492821 4.211714 3.943143 4.665165 19 H 4.491290 4.970287 5.496835 5.296592 5.855881 20 H 6.108250 3.910787 3.872766 5.334312 3.820720 21 H 6.207791 4.769653 5.252860 4.449646 3.605906 22 H 5.252999 5.324338 6.207773 3.605984 4.449590 23 H 3.872924 5.168172 6.108343 3.820725 5.334308 16 17 18 19 20 16 H 0.000000 17 H 1.803858 0.000000 18 H 2.251782 2.888344 0.000000 19 H 2.888336 2.259812 1.803858 0.000000 20 H 2.511798 2.499871 4.196957 4.194644 0.000000 21 H 4.126787 4.135019 4.751328 4.760569 2.497233 22 H 4.751337 4.760559 4.126783 4.135023 4.312653 23 H 4.196965 4.194635 2.511802 2.499867 5.020619 21 22 23 21 H 0.000000 22 H 2.462407 0.000000 23 H 4.312653 2.497233 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1032692 0.6743525 0.5686016 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 449.1860315614 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.929426056018E-01 A.U. after 11 cycles Convg = 0.6324D-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=3.64D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.89D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.10D-03 Max=5.06D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.42D-04 Max=8.67D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.51D-04 Max=1.63D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.71D-05 Max=2.49D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.77D-06 Max=5.19D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.77D-07 Max=9.26D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.14D-07 Max=1.00D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.22D-08 Max=9.54D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.37D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000715877 0.000003256 0.000393093 2 6 0.000715920 -0.000003287 0.000393106 3 6 0.000491119 0.000005803 0.000252658 4 6 0.000219591 -0.000003040 0.000084024 5 6 0.000219568 0.000003012 0.000084020 6 6 0.000491047 -0.000005832 0.000252630 7 8 0.000260753 0.000000002 0.000134146 8 6 -0.001178071 0.000012406 -0.000632595 9 6 -0.001178085 -0.000012356 -0.000632602 10 6 -0.000324910 -0.000007367 -0.000174154 11 8 -0.000036581 -0.000025620 0.000004812 12 6 -0.000324930 0.000007388 -0.000174165 13 8 -0.000036627 0.000025636 0.000004792 14 1 -0.000152116 -0.000013716 -0.000059403 15 1 -0.000152119 0.000013723 -0.000059404 16 1 0.000022852 0.000001359 -0.000014815 17 1 -0.000003203 0.000000930 0.000012410 18 1 0.000022848 -0.000001366 -0.000014813 19 1 -0.000003203 -0.000000928 0.000012409 20 1 0.000041032 0.000000408 0.000021472 21 1 0.000074113 0.000001121 0.000045456 22 1 0.000074107 -0.000001122 0.000045453 23 1 0.000041021 -0.000000410 0.000021468 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178085 RMS 0.000296550 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: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 11.40808 # 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 2.561471 0.723917 -0.533745 2 6 0 2.561381 -0.724180 -0.533681 3 6 0 1.967172 -1.408930 0.456326 4 6 0 1.266587 -0.760845 1.590100 5 6 0 1.266674 0.760931 1.590028 6 6 0 1.967344 1.408828 0.456199 7 8 0 -2.032527 0.000062 0.345844 8 6 0 -0.878458 0.674491 -1.594790 9 6 0 -0.878494 -0.674495 -1.594767 10 6 0 -1.604476 1.136824 -0.370067 11 8 0 -1.880341 2.222108 0.106629 12 6 0 -1.604538 -1.136748 -0.370029 13 8 0 -1.880462 -2.222001 0.106703 14 1 0 -0.446576 1.380014 -2.305194 15 1 0 -0.446650 -1.380065 -2.305148 16 1 0 0.199184 -1.125712 1.593310 17 1 0 1.730955 -1.129850 2.546024 18 1 0 0.199312 1.125920 1.593193 19 1 0 1.731075 1.129973 2.545922 20 1 0 1.972170 -2.510339 0.475894 21 1 0 3.076767 -1.231390 -1.362634 22 1 0 3.076921 1.230989 -1.362742 23 1 0 1.972478 2.510239 0.475669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448098 0.000000 3 C 2.425380 1.342416 0.000000 4 C 2.896888 2.487626 1.481984 0.000000 5 C 2.487626 2.896888 2.546424 1.521775 0.000000 6 C 1.342416 2.425380 2.817758 2.546423 1.481984 7 O 4.733124 4.733084 4.242058 3.607119 3.607166 8 C 3.600190 3.861959 4.079869 4.099382 3.840850 9 C 3.861953 3.600155 3.583880 3.840861 4.099405 10 C 4.189557 4.565574 4.463234 3.960607 3.496680 11 O 4.731210 5.368380 5.301894 4.582778 3.773489 12 C 4.565578 4.189495 3.676147 3.496679 3.960665 13 O 5.368368 4.731124 3.948115 3.773508 4.582860 14 H 3.552019 4.075990 4.607644 4.763562 4.300145 15 H 4.075954 3.551976 3.667848 4.300183 4.763585 16 H 3.677756 3.203950 2.121020 1.128046 2.167710 17 H 3.689334 3.215394 2.121443 1.124986 2.168994 18 H 3.203945 3.677748 3.292910 2.167710 1.128046 19 H 3.215399 3.689342 3.296692 2.168994 1.124986 20 H 3.439050 2.134660 1.101594 2.190898 3.527070 21 H 2.185363 1.100021 2.138069 3.495254 3.995496 22 H 1.100021 2.185363 3.392599 3.995496 3.495254 23 H 2.134660 3.439049 3.919220 3.527070 2.190898 6 7 8 9 10 6 C 0.000000 7 O 4.242142 0.000000 8 C 3.583908 2.356436 0.000000 9 C 4.079889 2.356436 1.348986 0.000000 10 C 3.676220 1.409959 1.496930 2.303870 0.000000 11 O 3.948202 2.240062 2.508728 3.505533 1.217038 12 C 4.463289 1.409960 2.303870 1.496930 2.273572 13 O 5.301951 2.240062 3.505533 2.508728 3.403702 14 H 3.667851 3.383418 1.090394 2.216364 2.268169 15 H 4.607638 3.383418 2.216364 1.090394 3.379324 16 H 3.292917 2.793577 3.816545 3.395412 3.496727 17 H 3.296685 4.503476 5.216419 4.915560 4.976595 18 H 2.121020 2.793661 3.395381 3.816576 2.666113 19 H 2.121444 4.503526 4.915549 5.216442 4.430455 20 H 3.919220 4.728280 4.749416 3.972940 5.177823 21 H 3.392599 5.526324 4.396598 4.001013 5.339256 22 H 2.138069 5.526384 4.001070 4.396592 4.786413 23 H 1.101594 4.728415 3.972984 4.749450 3.923791 11 12 13 14 15 11 O 0.000000 12 C 3.403702 0.000000 13 O 4.444110 1.217038 0.000000 14 H 2.929454 3.379324 4.565938 0.000000 15 H 4.565938 2.268169 2.929454 2.760079 0.000000 16 H 4.212189 2.666126 2.781506 4.679102 3.959769 17 H 5.497975 4.430454 4.492819 5.880083 5.323387 18 H 2.781449 3.496824 4.212326 3.959692 4.679133 19 H 4.492798 4.976656 5.498065 5.323346 5.880107 20 H 6.113449 3.923669 3.881007 5.359070 3.855179 21 H 6.217580 4.786317 5.264445 4.485732 3.650329 22 H 5.264582 5.339262 6.217561 3.650405 4.485676 23 H 3.881162 5.177910 6.113540 3.855182 5.359066 16 17 18 19 20 16 H 0.000000 17 H 1.803886 0.000000 18 H 2.251631 2.888306 0.000000 19 H 2.888299 2.259822 1.803886 0.000000 20 H 2.511830 2.499875 4.196875 4.194641 0.000000 21 H 4.126652 4.135109 4.751165 4.760644 2.497205 22 H 4.751174 4.760634 4.126648 4.135113 4.312609 23 H 4.196883 4.194633 2.511835 2.499871 5.020578 21 22 23 21 H 0.000000 22 H 2.462379 0.000000 23 H 4.312609 2.497205 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1021584 0.6702645 0.5659908 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 448.7810688851 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.931366900784E-01 A.U. after 11 cycles Convg = 0.7837D-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=3.70D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.90D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.09D-03 Max=5.10D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.38D-04 Max=8.74D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.52D-04 Max=1.63D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.71D-05 Max=2.48D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.73D-06 Max=5.19D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.70D-07 Max=9.29D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.13D-07 Max=9.95D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.22D-08 Max=9.61D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.36D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.03 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 0.000677567 0.000003787 0.000374176 2 6 0.000677609 -0.000003814 0.000374190 3 6 0.000454990 0.000006413 0.000232789 4 6 0.000189609 -0.000003308 0.000066746 5 6 0.000189589 0.000003281 0.000066742 6 6 0.000454921 -0.000006440 0.000232764 7 8 0.000263131 0.000000002 0.000120161 8 6 -0.001113927 0.000012417 -0.000583451 9 6 -0.001113941 -0.000012371 -0.000583457 10 6 -0.000299494 -0.000007162 -0.000161682 11 8 -0.000019335 -0.000026198 0.000006038 12 6 -0.000299513 0.000007184 -0.000161690 13 8 -0.000019382 0.000026210 0.000006016 14 1 -0.000144560 -0.000013811 -0.000053125 15 1 -0.000144562 0.000013818 -0.000053125 16 1 0.000020764 0.000001386 -0.000015715 17 1 -0.000005435 0.000001024 0.000010309 18 1 0.000020761 -0.000001393 -0.000015713 19 1 -0.000005434 -0.000001021 0.000010308 20 1 0.000037829 0.000000444 0.000019735 21 1 0.000070501 0.000001235 0.000044127 22 1 0.000070495 -0.000001237 0.000044123 23 1 0.000037818 -0.000000447 0.000019731 ------------------------------------------------------------------- Cartesian Forces: Max 0.001113941 RMS 0.000278427 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: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 11.67341 # 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 2.572741 0.723910 -0.527601 2 6 0 2.572652 -0.724174 -0.527536 3 6 0 1.974623 -1.408919 0.460152 4 6 0 1.269562 -0.760843 1.591133 5 6 0 1.269649 0.760928 1.591061 6 6 0 1.974794 1.408817 0.460025 7 8 0 -2.029613 0.000062 0.348070 8 6 0 -0.896557 0.674484 -1.604923 9 6 0 -0.896594 -0.674487 -1.604900 10 6 0 -1.609498 1.136820 -0.372518 11 8 0 -1.880597 2.222092 0.106907 12 6 0 -1.609560 -1.136743 -0.372480 13 8 0 -1.880719 -2.221985 0.106980 14 1 0 -0.472507 1.380047 -2.319997 15 1 0 -0.472582 -1.380097 -2.319951 16 1 0 0.202123 -1.125640 1.590065 17 1 0 1.730093 -1.129852 2.548909 18 1 0 0.202251 1.125847 1.589948 19 1 0 1.730213 1.129976 2.548806 20 1 0 1.979548 -2.510320 0.479725 21 1 0 3.091160 -1.231377 -1.354538 22 1 0 3.091314 1.230976 -1.354646 23 1 0 1.979854 2.510219 0.479499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448084 0.000000 3 C 2.425358 1.342402 0.000000 4 C 2.896860 2.487599 1.481969 0.000000 5 C 2.487599 2.896860 2.546406 1.521771 0.000000 6 C 1.342402 2.425358 2.817737 2.546406 1.481969 7 O 4.740509 4.740469 4.246375 3.606763 3.606809 8 C 3.633056 3.892611 4.104726 4.119103 3.861895 9 C 3.892605 3.633022 3.612163 3.861906 4.119125 10 C 4.205434 4.580143 4.474377 3.968127 3.505199 11 O 4.741241 5.377214 5.307707 4.585230 3.776475 12 C 4.580146 4.205372 3.689679 3.505199 3.968185 13 O 5.377202 4.741156 3.955941 3.776495 4.585312 14 H 3.593987 4.112622 4.636379 4.786978 4.326060 15 H 4.112586 3.593945 3.703866 4.326098 4.787001 16 H 3.677659 3.203876 2.121016 1.128054 2.167661 17 H 3.689364 3.215431 2.121456 1.124985 2.168994 18 H 3.203871 3.677652 3.292838 2.167661 1.128054 19 H 3.215435 3.689371 3.296695 2.168994 1.124985 20 H 3.439016 2.134635 1.101585 2.190885 3.527051 21 H 2.185345 1.100017 2.138055 3.495225 3.995465 22 H 1.100017 2.185345 3.392572 3.995465 3.495225 23 H 2.134634 3.439016 3.919189 3.527051 2.190885 6 7 8 9 10 6 C 0.000000 7 O 4.246457 0.000000 8 C 3.612189 2.356447 0.000000 9 C 4.104746 2.356447 1.348971 0.000000 10 C 3.689750 1.409951 1.496951 2.303873 0.000000 11 O 3.956027 2.240041 2.508742 3.505527 1.217029 12 C 4.474431 1.409951 2.303873 1.496951 2.273563 13 O 5.307762 2.240041 3.505527 2.508742 3.403681 14 H 3.703867 3.383418 1.090398 2.216376 2.268168 15 H 4.636374 3.383418 2.216376 1.090398 3.379341 16 H 3.292845 2.791129 3.828249 3.408595 3.500346 17 H 3.296689 4.500643 5.235383 4.935684 4.982510 18 H 2.121016 2.791213 3.408564 3.828279 2.670923 19 H 2.121457 4.500693 4.935672 5.235406 4.437099 20 H 3.919190 4.732095 4.770819 3.998517 5.187408 21 H 3.392572 5.535128 4.426837 4.034227 5.354336 22 H 2.138055 5.535186 4.034282 4.426830 4.803236 23 H 1.101585 4.732229 3.998559 4.770851 3.936446 11 12 13 14 15 11 O 0.000000 12 C 3.403682 0.000000 13 O 4.444077 1.217029 0.000000 14 H 2.929440 3.379341 4.565951 0.000000 15 H 4.565951 2.268168 2.929440 2.760144 0.000000 16 H 4.212457 2.670936 2.782039 4.692779 3.975953 17 H 5.498726 4.437099 4.493744 5.904006 5.349785 18 H 2.781982 3.500442 4.212592 3.975876 4.692810 19 H 4.493722 4.982571 5.498817 5.349744 5.904030 20 H 6.118451 3.936326 3.888925 5.383862 3.889542 21 H 6.227411 4.803142 5.276071 4.522320 3.695186 22 H 5.276206 5.354341 6.227391 3.695260 4.522264 23 H 3.889077 5.187494 6.118541 3.889543 5.383858 16 17 18 19 20 16 H 0.000000 17 H 1.803911 0.000000 18 H 2.251487 2.888267 0.000000 19 H 2.888260 2.259828 1.803911 0.000000 20 H 2.511859 2.499888 4.196795 4.194642 0.000000 21 H 4.126549 4.135180 4.751032 4.760700 2.497178 22 H 4.751041 4.760691 4.126545 4.135183 4.312568 23 H 4.196803 4.194634 2.511863 2.499885 5.020539 21 22 23 21 H 0.000000 22 H 2.462354 0.000000 23 H 4.312568 2.497178 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1011231 0.6662691 0.5634151 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 448.3869282351 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.933188007366E-01 A.U. after 11 cycles Convg = 0.7803D-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=3.77D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.92D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.08D-03 Max=5.14D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.34D-04 Max=8.80D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.52D-04 Max=1.64D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.72D-05 Max=2.47D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.69D-06 Max=5.18D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.63D-07 Max=9.32D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.13D-07 Max=9.85D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.21D-08 Max=9.67D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.35D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000639571 0.000004314 0.000355562 2 6 0.000639609 -0.000004339 0.000355573 3 6 0.000420674 0.000007047 0.000214045 4 6 0.000162189 -0.000003586 0.000051014 5 6 0.000162170 0.000003561 0.000051011 6 6 0.000420607 -0.000007072 0.000214021 7 8 0.000263762 -0.000000001 0.000106312 8 6 -0.001051249 0.000012446 -0.000536355 9 6 -0.001051261 -0.000012401 -0.000536362 10 6 -0.000275270 -0.000006938 -0.000149874 11 8 -0.000003671 -0.000026802 0.000006825 12 6 -0.000275290 0.000006959 -0.000149881 13 8 -0.000003719 0.000026812 0.000006806 14 1 -0.000137198 -0.000013916 -0.000047101 15 1 -0.000137200 0.000013924 -0.000047101 16 1 0.000018918 0.000001422 -0.000016441 17 1 -0.000007420 0.000001116 0.000008297 18 1 0.000018914 -0.000001429 -0.000016439 19 1 -0.000007420 -0.000001114 0.000008296 20 1 0.000034819 0.000000485 0.000018112 21 1 0.000066830 0.000001355 0.000042787 22 1 0.000066825 -0.000001355 0.000042784 23 1 0.000034809 -0.000000487 0.000018109 ------------------------------------------------------------------- Cartesian Forces: Max 0.001051261 RMS 0.000260965 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: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 11.93874 # 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 2.584094 0.723904 -0.521388 2 6 0 2.584006 -0.724168 -0.521323 3 6 0 1.981966 -1.408909 0.463911 4 6 0 1.272257 -0.760841 1.591967 5 6 0 1.272343 0.760926 1.591895 6 6 0 1.982135 1.408807 0.463784 7 8 0 -2.026505 0.000062 0.350283 8 6 0 -0.914751 0.674478 -1.614927 9 6 0 -0.914788 -0.674480 -1.614904 10 6 0 -1.614429 1.136816 -0.374922 11 8 0 -1.880668 2.222078 0.107219 12 6 0 -1.614492 -1.136739 -0.374885 13 8 0 -1.880791 -2.221970 0.107292 14 1 0 -0.498617 1.380078 -2.334607 15 1 0 -0.498692 -1.380126 -2.334561 16 1 0 0.204800 -1.125571 1.586466 17 1 0 1.728797 -1.129854 2.551651 18 1 0 0.204928 1.125777 1.586350 19 1 0 1.728917 1.129978 2.551548 20 1 0 1.986791 -2.510302 0.483476 21 1 0 3.105779 -1.231366 -1.346267 22 1 0 3.105931 1.230965 -1.346375 23 1 0 1.987095 2.510200 0.483250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448072 0.000000 3 C 2.425338 1.342389 0.000000 4 C 2.896835 2.487574 1.481954 0.000000 5 C 2.487574 2.896835 2.546389 1.521767 0.000000 6 C 1.342389 2.425338 2.817716 2.546389 1.481954 7 O 4.747777 4.747738 4.250406 3.605910 3.605956 8 C 3.666086 3.923452 4.129532 4.138516 3.882597 9 C 3.923446 3.666053 3.640335 3.882608 4.138538 10 C 4.221321 4.594731 4.485356 3.975263 3.513278 11 O 4.751187 5.385977 5.313308 4.587289 3.778983 12 C 4.594734 4.221261 3.702994 3.513278 3.975321 13 O 5.385964 4.751103 3.963475 3.779004 4.587371 14 H 3.636129 4.149508 4.665131 4.810147 4.351674 15 H 4.149472 3.636089 3.739779 4.351713 4.810170 16 H 3.677587 3.203829 2.121020 1.128062 2.167614 17 H 3.689379 3.215452 2.121467 1.124985 2.168993 18 H 3.203825 3.677580 3.292775 2.167614 1.128062 19 H 3.215456 3.689386 3.296696 2.168992 1.124985 20 H 3.438983 2.134610 1.101577 2.190873 3.527033 21 H 2.185329 1.100013 2.138042 3.495199 3.995436 22 H 1.100013 2.185329 3.392546 3.995436 3.495199 23 H 2.134610 3.438983 3.919160 3.527033 2.190873 6 7 8 9 10 6 C 0.000000 7 O 4.250487 0.000000 8 C 3.640360 2.356456 0.000000 9 C 4.129551 2.356456 1.348958 0.000000 10 C 3.703064 1.409943 1.496970 2.303877 0.000000 11 O 3.963559 2.240023 2.508754 3.505522 1.217019 12 C 4.485409 1.409943 2.303877 1.496970 2.273555 13 O 5.313363 2.240023 3.505522 2.508755 3.403663 14 H 3.739779 3.383419 1.090403 2.216388 2.268166 15 H 4.665125 3.383419 2.216388 1.090403 3.379357 16 H 3.292781 2.788175 3.839594 3.421364 3.503574 17 H 3.296690 4.497224 5.253982 4.955410 4.987964 18 H 2.121020 2.788259 3.421333 3.839624 2.675214 19 H 2.121467 4.497273 4.955397 5.254004 4.443223 20 H 3.919160 4.735632 4.792187 4.024003 5.196836 21 H 3.392547 5.543919 4.457474 4.067830 5.369559 22 H 2.138042 5.543977 4.067884 4.457467 4.820207 23 H 1.101577 4.735764 4.024044 4.792219 3.948876 11 12 13 14 15 11 O 0.000000 12 C 3.403663 0.000000 13 O 4.444048 1.217019 0.000000 14 H 2.929428 3.379357 4.565964 0.000000 15 H 4.565964 2.268167 2.929428 2.760204 0.000000 16 H 4.212375 2.675228 2.782038 4.706154 3.991761 17 H 5.498994 4.443224 4.494078 5.927617 5.375818 18 H 2.781980 3.503670 4.212510 3.991685 4.706185 19 H 4.494055 4.988025 5.499084 5.375776 5.927641 20 H 6.123253 3.948759 3.896517 5.408687 3.923807 21 H 6.237271 4.820114 5.287722 4.559400 3.740464 22 H 5.287856 5.369564 6.237252 3.740535 4.559344 23 H 3.896666 5.196921 6.123342 3.923806 5.408682 16 17 18 19 20 16 H 0.000000 17 H 1.803931 0.000000 18 H 2.251347 2.888226 0.000000 19 H 2.888220 2.259831 1.803931 0.000000 20 H 2.511884 2.499909 4.196717 4.194646 0.000000 21 H 4.126475 4.135232 4.750926 4.760741 2.497152 22 H 4.750935 4.760732 4.126471 4.135236 4.312529 23 H 4.196724 4.194639 2.511888 2.499906 5.020502 21 22 23 21 H 0.000000 22 H 2.462331 0.000000 23 H 4.312529 2.497152 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1001646 0.6623664 0.5608755 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 448.0037329975 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.934894001122E-01 A.U. after 11 cycles Convg = 0.7362D-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=3.83D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.93D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.07D-03 Max=5.18D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.30D-04 Max=8.87D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.53D-04 Max=1.64D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.72D-05 Max=2.45D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.65D-06 Max=5.17D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.56D-07 Max=9.35D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.12D-07 Max=9.76D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.21D-08 Max=9.72D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.35D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.10 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000602246 0.000004848 0.000337419 2 6 0.000602283 -0.000004870 0.000337430 3 6 0.000388194 0.000007705 0.000196403 4 6 0.000137200 -0.000003878 0.000036738 5 6 0.000137182 0.000003854 0.000036736 6 6 0.000388132 -0.000007729 0.000196380 7 8 0.000262963 0.000000001 0.000092790 8 6 -0.000990433 0.000012495 -0.000491498 9 6 -0.000990445 -0.000012453 -0.000491502 10 6 -0.000252290 -0.000006696 -0.000138747 11 8 0.000010484 -0.000027436 0.000007238 12 6 -0.000252309 0.000006714 -0.000138756 13 8 0.000010438 0.000027446 0.000007220 14 1 -0.000130069 -0.000014037 -0.000041346 15 1 -0.000130070 0.000014044 -0.000041346 16 1 0.000017300 0.000001465 -0.000017008 17 1 -0.000009178 0.000001212 0.000006372 18 1 0.000017296 -0.000001471 -0.000017006 19 1 -0.000009178 -0.000001210 0.000006372 20 1 0.000031991 0.000000529 0.000016597 21 1 0.000063144 0.000001482 0.000041462 22 1 0.000063138 -0.000001482 0.000041459 23 1 0.000031982 -0.000000531 0.000016593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000990445 RMS 0.000244243 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: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 12.20407 # 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 2.595522 0.723898 -0.515106 2 6 0 2.595434 -0.724163 -0.515041 3 6 0 1.989197 -1.408899 0.467603 4 6 0 1.274670 -0.760839 1.592600 5 6 0 1.274756 0.760924 1.592528 6 6 0 1.989365 1.408797 0.467475 7 8 0 -2.023204 0.000062 0.352481 8 6 0 -0.933035 0.674472 -1.624796 9 6 0 -0.933072 -0.674474 -1.624773 10 6 0 -1.619265 1.136813 -0.377279 11 8 0 -1.880550 2.222064 0.107566 12 6 0 -1.619328 -1.136736 -0.377242 13 8 0 -1.880674 -2.221957 0.107639 14 1 0 -0.524904 1.380106 -2.349019 15 1 0 -0.524980 -1.380154 -2.348973 16 1 0 0.207215 -1.125504 1.582508 17 1 0 1.727063 -1.129853 2.554245 18 1 0 0.207342 1.125709 1.582393 19 1 0 1.727182 1.129978 2.554142 20 1 0 1.993900 -2.510284 0.487148 21 1 0 3.120612 -1.231356 -1.337819 22 1 0 3.120763 1.230954 -1.337928 23 1 0 1.994201 2.510183 0.486921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448061 0.000000 3 C 2.425319 1.342378 0.000000 4 C 2.896812 2.487551 1.481940 0.000000 5 C 2.487551 2.896812 2.546373 1.521764 0.000000 6 C 1.342378 2.425319 2.817696 2.546373 1.481940 7 O 4.754921 4.754883 4.254149 3.604558 3.604604 8 C 3.699266 3.954470 4.154276 4.157610 3.902946 9 C 3.954463 3.699234 3.668389 3.902958 4.157632 10 C 4.237207 4.609327 4.496163 3.982006 3.520908 11 O 4.761034 5.394657 5.318691 4.588950 3.781006 12 C 4.609330 4.237148 3.716085 3.520909 3.982063 13 O 5.394645 4.760951 3.970710 3.781028 4.589032 14 H 3.678437 4.186637 4.693891 4.833060 4.376980 15 H 4.186602 3.678398 3.775581 4.377018 4.833083 16 H 3.677537 3.203806 2.121034 1.128070 2.167569 17 H 3.689381 3.215458 2.121475 1.124985 2.168991 18 H 3.203803 3.677531 3.292719 2.167569 1.128070 19 H 3.215462 3.689387 3.296694 2.168990 1.124985 20 H 3.438953 2.134586 1.101568 2.190861 3.527015 21 H 2.185314 1.100010 2.138030 3.495174 3.995410 22 H 1.100010 2.185314 3.392523 3.995410 3.495174 23 H 2.134586 3.438953 3.919133 3.527015 2.190861 6 7 8 9 10 6 C 0.000000 7 O 4.254229 0.000000 8 C 3.668413 2.356463 0.000000 9 C 4.154294 2.356463 1.348946 0.000000 10 C 3.716154 1.409936 1.496987 2.303880 0.000000 11 O 3.970791 2.240006 2.508765 3.505517 1.217011 12 C 4.496215 1.409936 2.303880 1.496987 2.273549 13 O 5.318745 2.240006 3.505517 2.508765 3.403647 14 H 3.775581 3.383419 1.090408 2.216400 2.268166 15 H 4.693885 3.383419 2.216400 1.090408 3.379373 16 H 3.292725 2.784715 3.850569 3.433706 3.506405 17 H 3.296688 4.493214 5.272200 4.974725 4.992947 18 H 2.121033 2.784798 3.433676 3.850599 2.678980 19 H 2.121475 4.493264 4.974712 5.272223 4.448819 20 H 3.919133 4.738892 4.813515 4.049392 5.206104 21 H 3.392524 5.552688 4.488496 4.101807 5.384914 22 H 2.138030 5.552745 4.101859 4.488487 4.837311 23 H 1.101568 4.739021 4.049431 4.813546 3.961076 11 12 13 14 15 11 O 0.000000 12 C 3.403647 0.000000 13 O 4.444021 1.217011 0.000000 14 H 2.929416 3.379373 4.565975 0.000000 15 H 4.565975 2.268166 2.929416 2.760260 0.000000 16 H 4.211940 2.678994 2.781497 4.719214 4.007181 17 H 5.498770 4.448820 4.493811 5.950903 5.401472 18 H 2.781440 3.506501 4.212075 4.007106 4.719245 19 H 4.493787 4.993008 5.498861 5.401429 5.950927 20 H 6.127852 3.960962 3.903778 5.433539 3.957971 21 H 6.247150 4.837220 5.299386 4.596961 3.786148 22 H 5.299518 5.384918 6.247130 3.786217 4.596905 23 H 3.903924 5.206187 6.127940 3.957969 5.433533 16 17 18 19 20 16 H 0.000000 17 H 1.803948 0.000000 18 H 2.251213 2.888184 0.000000 19 H 2.888178 2.259831 1.803948 0.000000 20 H 2.511906 2.499937 4.196641 4.194652 0.000000 21 H 4.126427 4.135269 4.750845 4.760767 2.497127 22 H 4.750853 4.760759 4.126424 4.135272 4.312493 23 H 4.196647 4.194646 2.511910 2.499933 5.020467 21 22 23 21 H 0.000000 22 H 2.462311 0.000000 23 H 4.312493 2.497127 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0992842 0.6585572 0.5583730 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 447.6316373464 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.936489979834E-01 A.U. after 11 cycles Convg = 0.8768D-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=3.65D-02 Max=3.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.06D-03 Max=5.22D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.26D-04 Max=8.93D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.53D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.73D-05 Max=2.44D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.60D-06 Max=5.15D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.49D-07 Max=9.37D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.12D-07 Max=9.68D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.21D-08 Max=9.76D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.34D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000565881 0.000005379 0.000319883 2 6 0.000565915 -0.000005398 0.000319893 3 6 0.000357569 0.000008390 0.000179857 4 6 0.000114529 -0.000004184 0.000023838 5 6 0.000114512 0.000004161 0.000023836 6 6 0.000357510 -0.000008412 0.000179835 7 8 0.000261010 -0.000000001 0.000079722 8 6 -0.000931820 0.000012565 -0.000449013 9 6 -0.000931833 -0.000012525 -0.000449018 10 6 -0.000230602 -0.000006434 -0.000128330 11 8 0.000023203 -0.000028099 0.000007329 12 6 -0.000230621 0.000006453 -0.000128336 13 8 0.000023156 0.000028105 0.000007311 14 1 -0.000123201 -0.000014174 -0.000035868 15 1 -0.000123203 0.000014181 -0.000035869 16 1 0.000015899 0.000001517 -0.000017426 17 1 -0.000010723 0.000001310 0.000004532 18 1 0.000015895 -0.000001524 -0.000017424 19 1 -0.000010723 -0.000001308 0.000004532 20 1 0.000029347 0.000000577 0.000015187 21 1 0.000059484 0.000001615 0.000040174 22 1 0.000059479 -0.000001615 0.000040171 23 1 0.000029338 -0.000000578 0.000015184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000931833 RMS 0.000228324 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: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 12.46940 # 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 2.607015 0.723893 -0.508756 2 6 0 2.606928 -0.724158 -0.508690 3 6 0 1.996313 -1.408890 0.471228 4 6 0 1.276799 -0.760838 1.593028 5 6 0 1.276885 0.760922 1.592956 6 6 0 1.996480 1.408787 0.471099 7 8 0 -2.019708 0.000062 0.354660 8 6 0 -0.951406 0.674468 -1.634524 9 6 0 -0.951443 -0.674468 -1.634502 10 6 0 -1.624002 1.136811 -0.379587 11 8 0 -1.880238 2.222052 0.107946 12 6 0 -1.624065 -1.136733 -0.379550 13 8 0 -1.880362 -2.221944 0.108018 14 1 0 -0.551368 1.380132 -2.363226 15 1 0 -0.551445 -1.380179 -2.363181 16 1 0 0.209369 -1.125440 1.578187 17 1 0 1.724887 -1.129851 2.556688 18 1 0 0.209495 1.125643 1.578072 19 1 0 1.725006 1.129976 2.556584 20 1 0 2.000872 -2.510268 0.490742 21 1 0 3.135650 -1.231347 -1.329194 22 1 0 3.135799 1.230945 -1.329303 23 1 0 2.001171 2.510166 0.490514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448051 0.000000 3 C 2.425302 1.342367 0.000000 4 C 2.896790 2.487531 1.481927 0.000000 5 C 2.487531 2.896790 2.546357 1.521760 0.000000 6 C 1.342367 2.425302 2.817677 2.546357 1.481927 7 O 4.761931 4.761894 4.257600 3.602706 3.602751 8 C 3.732580 3.985648 4.178949 4.176374 3.922930 9 C 3.985642 3.732549 3.696314 3.922943 4.176395 10 C 4.253080 4.623920 4.506790 3.988349 3.528082 11 O 4.770769 5.403244 5.323848 4.590206 3.782536 12 C 4.623923 4.253022 3.728945 3.528084 3.988407 13 O 5.403232 4.770688 3.977635 3.782559 4.590287 14 H 3.720900 4.224000 4.722653 4.855708 4.401967 15 H 4.223965 3.720862 3.811268 4.402006 4.855731 16 H 3.677509 3.203807 2.121055 1.128080 2.167527 17 H 3.689371 3.215451 2.121480 1.124986 2.168988 18 H 3.203803 3.677503 3.292671 2.167527 1.128080 19 H 3.215455 3.689378 3.296690 2.168988 1.124986 20 H 3.438925 2.134563 1.101560 2.190850 3.526999 21 H 2.185300 1.100006 2.138020 3.495152 3.995385 22 H 1.100006 2.185300 3.392502 3.995385 3.495152 23 H 2.134563 3.438925 3.919107 3.526999 2.190850 6 7 8 9 10 6 C 0.000000 7 O 4.257679 0.000000 8 C 3.696336 2.356470 0.000000 9 C 4.178966 2.356470 1.348936 0.000000 10 C 3.729011 1.409930 1.497002 2.303884 0.000000 11 O 3.977715 2.239991 2.508774 3.505512 1.217002 12 C 4.506842 1.409930 2.303884 1.497002 2.273544 13 O 5.323902 2.239991 3.505512 2.508775 3.403633 14 H 3.811266 3.383419 1.090412 2.216412 2.268165 15 H 4.722647 3.383419 2.216412 1.090412 3.379388 16 H 3.292676 2.780748 3.861163 3.445611 3.508833 17 H 3.296684 4.488611 5.290025 4.993615 4.997452 18 H 2.121055 2.780831 3.445581 3.861193 2.682213 19 H 2.121481 4.488660 4.993602 5.290048 4.453875 20 H 3.919107 4.741872 4.834795 4.074677 5.215206 21 H 3.392502 5.561425 4.519887 4.136140 5.400389 22 H 2.138020 5.561481 4.136190 4.519878 4.854537 23 H 1.101560 4.741999 4.074713 4.834824 3.973042 11 12 13 14 15 11 O 0.000000 12 C 3.403633 0.000000 13 O 4.443997 1.217002 0.000000 14 H 2.929405 3.379388 4.565986 0.000000 15 H 4.565986 2.268165 2.929405 2.760312 0.000000 16 H 4.211148 2.682227 2.780412 4.731950 4.022202 17 H 5.498047 4.453877 4.492935 5.973852 5.426736 18 H 2.780354 3.508928 4.211283 4.022128 4.731982 19 H 4.492910 4.997513 5.498138 5.426693 5.973876 20 H 6.132243 3.972931 3.910701 5.458414 3.992030 21 H 6.257033 4.854447 5.311048 4.634992 3.832224 22 H 5.311178 5.400393 6.257013 3.832292 4.634937 23 H 3.910844 5.215288 6.132330 3.992026 5.458407 16 17 18 19 20 16 H 0.000000 17 H 1.803962 0.000000 18 H 2.251083 2.888140 0.000000 19 H 2.888135 2.259828 1.803962 0.000000 20 H 2.511926 2.499970 4.196566 4.194662 0.000000 21 H 4.126403 4.135291 4.750787 4.760781 2.497103 22 H 4.750795 4.760773 4.126400 4.135294 4.312459 23 H 4.196573 4.194655 2.511930 2.499967 5.020434 21 22 23 21 H 0.000000 22 H 2.462292 0.000000 23 H 4.312459 2.497103 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0984831 0.6548420 0.5559089 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 447.2708108399 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.937981413654E-01 A.U. after 11 cycles Convg = 0.8505D-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=3.94D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.95D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.05D-03 Max=5.26D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.22D-04 Max=8.99D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.54D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.73D-05 Max=2.41D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.56D-06 Max=5.13D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.42D-07 Max=9.40D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.11D-07 Max=9.67D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.20D-08 Max=9.80D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.34D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000530703 0.000005932 0.000303065 2 6 0.000530736 -0.000005949 0.000303074 3 6 0.000328835 0.000009105 0.000164398 4 6 0.000094087 -0.000004499 0.000012260 5 6 0.000094071 0.000004476 0.000012260 6 6 0.000328779 -0.000009126 0.000164376 7 8 0.000258125 -0.000000002 0.000067200 8 6 -0.000875689 0.000012654 -0.000408999 9 6 -0.000875699 -0.000012616 -0.000409002 10 6 -0.000210244 -0.000006160 -0.000118617 11 8 0.000034551 -0.000028784 0.000007114 12 6 -0.000210262 0.000006178 -0.000118624 13 8 0.000034505 0.000028789 0.000007099 14 1 -0.000116624 -0.000014324 -0.000030679 15 1 -0.000116625 0.000014331 -0.000030679 16 1 0.000014706 0.000001574 -0.000017707 17 1 -0.000012065 0.000001411 0.000002777 18 1 0.000014702 -0.000001581 -0.000017705 19 1 -0.000012065 -0.000001409 0.000002777 20 1 0.000026873 0.000000627 0.000013876 21 1 0.000055870 0.000001756 0.000038932 22 1 0.000055865 -0.000001755 0.000038929 23 1 0.000026865 -0.000000629 0.000013873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000875699 RMS 0.000213258 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: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 12.73473 # 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 2.618565 0.723888 -0.502336 2 6 0 2.618479 -0.724153 -0.502271 3 6 0 2.003309 -1.408882 0.474784 4 6 0 1.278643 -0.760836 1.593250 5 6 0 1.278728 0.760920 1.593178 6 6 0 2.003475 1.408778 0.474656 7 8 0 -2.016019 0.000062 0.356818 8 6 0 -0.969858 0.674464 -1.644107 9 6 0 -0.969895 -0.674464 -1.644085 10 6 0 -1.628634 1.136810 -0.381846 11 8 0 -1.879726 2.222041 0.108358 12 6 0 -1.628698 -1.136732 -0.381809 13 8 0 -1.879850 -2.221933 0.108430 14 1 0 -0.578009 1.380157 -2.377224 15 1 0 -0.578085 -1.380203 -2.377179 16 1 0 0.211260 -1.125378 1.573502 17 1 0 1.722267 -1.129848 2.558974 18 1 0 0.211386 1.125579 1.573388 19 1 0 1.722386 1.129974 2.558870 20 1 0 2.007706 -2.510253 0.494258 21 1 0 3.150880 -1.231339 -1.320389 22 1 0 3.151028 1.230936 -1.320499 23 1 0 2.008002 2.510151 0.494030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448041 0.000000 3 C 2.425285 1.342357 0.000000 4 C 2.896771 2.487512 1.481915 0.000000 5 C 2.487512 2.896771 2.546343 1.521756 0.000000 6 C 1.342357 2.425285 2.817659 2.546343 1.481915 7 O 4.768798 4.768761 4.260755 3.600351 3.600395 8 C 3.766014 4.016974 4.203540 4.194797 3.942541 9 C 4.016967 3.765984 3.724100 3.942553 4.194819 10 C 4.268925 4.638497 4.517231 3.994287 3.534794 11 O 4.780380 5.411725 5.328774 4.591052 3.783569 12 C 4.638499 4.268869 3.741563 3.534797 3.994344 13 O 5.411713 4.780300 3.984244 3.783593 4.591134 14 H 3.763506 4.261585 4.751410 4.878081 4.426626 15 H 4.261550 3.763470 3.846832 4.426665 4.878104 16 H 3.677500 3.203828 2.121084 1.128090 2.167486 17 H 3.689351 3.215433 2.121484 1.124987 2.168985 18 H 3.203825 3.677494 3.292630 2.167486 1.128090 19 H 3.215436 3.689357 3.296683 2.168984 1.124986 20 H 3.438898 2.134541 1.101553 2.190839 3.526983 21 H 2.185287 1.100003 2.138010 3.495131 3.995363 22 H 1.100003 2.185287 3.392483 3.995363 3.495131 23 H 2.134541 3.438898 3.919082 3.526983 2.190839 6 7 8 9 10 6 C 0.000000 7 O 4.260833 0.000000 8 C 3.724121 2.356474 0.000000 9 C 4.203556 2.356474 1.348927 0.000000 10 C 3.741628 1.409924 1.497015 2.303887 0.000000 11 O 3.984321 2.239978 2.508782 3.505508 1.216994 12 C 4.517281 1.409924 2.303887 1.497015 2.273541 13 O 5.328827 2.239978 3.505508 2.508783 3.403621 14 H 3.846829 3.383419 1.090417 2.216424 2.268164 15 H 4.751403 3.383419 2.216424 1.090417 3.379402 16 H 3.292635 2.776275 3.871366 3.457068 3.510853 17 H 3.296678 4.483410 5.307445 5.012068 5.001470 18 H 2.121084 2.776358 3.457038 3.871397 2.684910 19 H 2.121484 4.483459 5.012054 5.307467 4.458385 20 H 3.919082 4.744568 4.856018 4.099847 5.224136 21 H 3.392483 5.570118 4.551632 4.170812 5.415971 22 H 2.138010 5.570172 4.170861 4.551622 4.871869 23 H 1.101552 4.744694 4.099881 4.856045 3.984765 11 12 13 14 15 11 O 0.000000 12 C 3.403621 0.000000 13 O 4.443974 1.216994 0.000000 14 H 2.929394 3.379402 4.565997 0.000000 15 H 4.565997 2.268164 2.929395 2.760361 0.000000 16 H 4.209998 2.684924 2.778779 4.744353 4.036816 17 H 5.496820 4.458388 4.491444 5.996453 5.451597 18 H 2.778721 3.510948 4.210132 4.036742 4.744385 19 H 4.491418 5.001531 5.496912 5.451554 5.996477 20 H 6.136420 3.984657 3.917280 5.483304 4.025976 21 H 6.266908 4.871781 5.322692 4.673481 3.878679 22 H 5.322820 5.415974 6.266888 3.878743 4.673426 23 H 3.917420 5.224216 6.136506 4.025970 5.483297 16 17 18 19 20 16 H 0.000000 17 H 1.803973 0.000000 18 H 2.250957 2.888096 0.000000 19 H 2.888090 2.259822 1.803973 0.000000 20 H 2.511944 2.500009 4.196494 4.194673 0.000000 21 H 4.126403 4.135299 4.750751 4.760782 2.497081 22 H 4.750758 4.760775 4.126400 4.135302 4.312427 23 H 4.196500 4.194667 2.511948 2.500006 5.020404 21 22 23 21 H 0.000000 22 H 2.462275 0.000000 23 H 4.312427 2.497081 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0977626 0.6512217 0.5534843 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 446.9214154650 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.939374031498E-01 A.U. after 11 cycles Convg = 0.8889D-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=3.99D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.96D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.04D-03 Max=5.29D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.19D-04 Max=9.05D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.54D-04 Max=1.66D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.74D-05 Max=2.39D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.51D-06 Max=5.11D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.35D-07 Max=9.42D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.11D-07 Max=9.66D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.20D-08 Max=9.84D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.33D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000496872 0.000006485 0.000287023 2 6 0.000496904 -0.000006499 0.000287031 3 6 0.000301992 0.000009847 0.000150024 4 6 0.000075805 -0.000004825 0.000001960 5 6 0.000075789 0.000004803 0.000001959 6 6 0.000301938 -0.000009865 0.000150004 7 8 0.000254487 -0.000000002 0.000055262 8 6 -0.000822247 0.000012765 -0.000371494 9 6 -0.000822259 -0.000012729 -0.000371498 10 6 -0.000191240 -0.000005886 -0.000109625 11 8 0.000044584 -0.000029483 0.000006615 12 6 -0.000191256 0.000005901 -0.000109632 13 8 0.000044539 0.000029488 0.000006601 14 1 -0.000110352 -0.000014489 -0.000025778 15 1 -0.000110353 0.000014495 -0.000025778 16 1 0.000013712 0.000001636 -0.000017857 17 1 -0.000013214 0.000001514 0.000001108 18 1 0.000013708 -0.000001642 -0.000017855 19 1 -0.000013213 -0.000001513 0.000001108 20 1 0.000024576 0.000000680 0.000012665 21 1 0.000052333 0.000001901 0.000037750 22 1 0.000052328 -0.000001901 0.000037747 23 1 0.000024567 -0.000000682 0.000012662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000822259 RMS 0.000199075 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: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 13.00006 # 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 2.630162 0.723883 -0.495848 2 6 0 2.630077 -0.724149 -0.495782 3 6 0 2.010183 -1.408873 0.478273 4 6 0 1.280200 -0.760835 1.593265 5 6 0 1.280285 0.760918 1.593192 6 6 0 2.010347 1.408769 0.478143 7 8 0 -2.012133 0.000062 0.358951 8 6 0 -0.988386 0.674460 -1.653540 9 6 0 -0.988424 -0.674460 -1.653518 10 6 0 -1.633160 1.136809 -0.384055 11 8 0 -1.879010 2.222031 0.108799 12 6 0 -1.633224 -1.136731 -0.384018 13 8 0 -1.879135 -2.221923 0.108871 14 1 0 -0.604823 1.380181 -2.391006 15 1 0 -0.604900 -1.380226 -2.390961 16 1 0 0.212892 -1.125318 1.568453 17 1 0 1.719204 -1.129844 2.561100 18 1 0 0.213017 1.125518 1.568339 19 1 0 1.719323 1.129970 2.560996 20 1 0 2.014398 -2.510239 0.497696 21 1 0 3.166290 -1.231331 -1.311405 22 1 0 3.166437 1.230928 -1.311516 23 1 0 2.014692 2.510136 0.497467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448032 0.000000 3 C 2.425270 1.342349 0.000000 4 C 2.896753 2.487495 1.481903 0.000000 5 C 2.487495 2.896753 2.546329 1.521753 0.000000 6 C 1.342349 2.425270 2.817643 2.546329 1.481903 7 O 4.775511 4.775475 4.263609 3.597493 3.597537 8 C 3.799551 4.048430 4.228039 4.212873 3.961769 9 C 4.048423 3.799522 3.751738 3.961782 4.212894 10 C 4.284731 4.653045 4.527477 3.999814 3.541040 11 O 4.789852 5.420089 5.333460 4.591485 3.784101 12 C 4.653047 4.284676 3.753933 3.541043 3.999871 13 O 5.420076 4.789773 3.990526 3.784125 4.591567 14 H 3.806243 4.299379 4.780151 4.900171 4.450950 15 H 4.299344 3.806208 3.882265 4.450990 4.900194 16 H 3.677510 3.203871 2.121120 1.128101 2.167447 17 H 3.689320 3.215402 2.121485 1.124988 2.168980 18 H 3.203868 3.677505 3.292596 2.167447 1.128101 19 H 3.215405 3.689326 3.296674 2.168980 1.124988 20 H 3.438872 2.134521 1.101545 2.190829 3.526968 21 H 2.185275 1.099999 2.138002 3.495112 3.995342 22 H 1.099999 2.185275 3.392465 3.995342 3.495112 23 H 2.134520 3.438872 3.919059 3.526968 2.190829 6 7 8 9 10 6 C 0.000000 7 O 4.263685 0.000000 8 C 3.751757 2.356478 0.000000 9 C 4.228055 2.356478 1.348920 0.000000 10 C 3.753996 1.409919 1.497027 2.303891 0.000000 11 O 3.990602 2.239965 2.508789 3.505505 1.216986 12 C 4.527527 1.409920 2.303891 1.497027 2.273539 13 O 5.333513 2.239965 3.505505 2.508789 3.403610 14 H 3.882261 3.383418 1.090422 2.216436 2.268162 15 H 4.780144 3.383418 2.216436 1.090422 3.379416 16 H 3.292600 2.771301 3.881173 3.468072 3.512465 17 H 3.296670 4.477613 5.324448 5.030072 5.004997 18 H 2.121120 2.771383 3.468043 3.881203 2.687069 19 H 2.121485 4.477662 5.030059 5.324470 4.462344 20 H 3.919059 4.746979 4.877175 4.124894 5.232888 21 H 3.392465 5.578753 4.583714 4.205805 5.431646 22 H 2.138002 5.578806 4.205852 4.583704 4.889291 23 H 1.101545 4.747102 4.124926 4.877201 3.996239 11 12 13 14 15 11 O 0.000000 12 C 3.403610 0.000000 13 O 4.443954 1.216986 0.000000 14 H 2.929384 3.379416 4.566007 0.000000 15 H 4.566007 2.268162 2.929384 2.760407 0.000000 16 H 4.208490 2.687083 2.776598 4.756417 4.051015 17 H 5.495088 4.462347 4.489333 6.018695 5.476045 18 H 2.776540 3.512559 4.208623 4.050942 4.756448 19 H 4.489306 5.005058 5.495180 5.476001 6.018719 20 H 6.140378 3.996134 3.923508 5.508202 4.059802 21 H 6.276762 4.889205 5.334302 4.712412 3.925492 22 H 5.334428 5.431648 6.276741 3.925555 4.712357 23 H 3.923644 5.232967 6.140463 4.059795 5.508194 16 17 18 19 20 16 H 0.000000 17 H 1.803980 0.000000 18 H 2.250836 2.888049 0.000000 19 H 2.888045 2.259814 1.803980 0.000000 20 H 2.511961 2.500053 4.196424 4.194687 0.000000 21 H 4.126425 4.135294 4.750735 4.760772 2.497060 22 H 4.750741 4.760765 4.126423 4.135297 4.312397 23 H 4.196430 4.194681 2.511964 2.500051 5.020375 21 22 23 21 H 0.000000 22 H 2.462259 0.000000 23 H 4.312397 2.497060 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0971238 0.6476967 0.5511002 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 446.5835800307 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.940673703135E-01 A.U. after 11 cycles Convg = 0.8533D-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=4.03D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.97D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.03D-03 Max=5.33D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.21D-04 Max=9.11D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.55D-04 Max=1.66D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.74D-05 Max=2.36D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.47D-06 Max=5.08D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.27D-07 Max=9.44D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.10D-07 Max=9.65D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.19D-08 Max=9.87D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.33D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.25 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000464500 0.000007054 0.000271804 2 6 0.000464534 -0.000007066 0.000271814 3 6 0.000277046 0.000010605 0.000136721 4 6 0.000059622 -0.000005154 -0.000007095 5 6 0.000059606 0.000005132 -0.000007095 6 6 0.000277000 -0.000010623 0.000136705 7 8 0.000250228 -0.000000003 0.000043922 8 6 -0.000771635 0.000012888 -0.000336511 9 6 -0.000771643 -0.000012854 -0.000336514 10 6 -0.000173604 -0.000005589 -0.000101367 11 8 0.000053346 -0.000030206 0.000005849 12 6 -0.000173621 0.000005604 -0.000101371 13 8 0.000053304 0.000030209 0.000005835 14 1 -0.000104395 -0.000014665 -0.000021168 15 1 -0.000104397 0.000014671 -0.000021168 16 1 0.000012904 0.000001703 -0.000017882 17 1 -0.000014172 0.000001618 -0.000000471 18 1 0.000012900 -0.000001709 -0.000017880 19 1 -0.000014172 -0.000001616 -0.000000470 20 1 0.000022447 0.000000736 0.000011547 21 1 0.000048883 0.000002052 0.000036627 22 1 0.000048879 -0.000002051 0.000036624 23 1 0.000022440 -0.000000738 0.000011544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000771643 RMS 0.000185789 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: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 13.26539 # 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 2.641796 0.723879 -0.489291 2 6 0 2.641712 -0.724145 -0.489225 3 6 0 2.016929 -1.408866 0.481693 4 6 0 1.281475 -0.760833 1.593072 5 6 0 1.281560 0.760916 1.593000 6 6 0 2.017092 1.408761 0.481564 7 8 0 -2.008052 0.000062 0.361057 8 6 0 -1.006988 0.674457 -1.662816 9 6 0 -1.007026 -0.674456 -1.662795 10 6 0 -1.637574 1.136809 -0.386214 11 8 0 -1.878088 2.222022 0.109268 12 6 0 -1.637639 -1.136730 -0.386178 13 8 0 -1.878214 -2.221914 0.109340 14 1 0 -0.631809 1.380204 -2.404567 15 1 0 -0.631886 -1.380248 -2.404522 16 1 0 0.214269 -1.125261 1.563045 17 1 0 1.715704 -1.129838 2.563063 18 1 0 0.214394 1.125459 1.562932 19 1 0 1.715823 1.129965 2.562958 20 1 0 2.020945 -2.510226 0.501057 21 1 0 3.181864 -1.231324 -1.302242 22 1 0 3.182010 1.230920 -1.302353 23 1 0 2.021237 2.510122 0.500827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448024 0.000000 3 C 2.425257 1.342341 0.000000 4 C 2.896736 2.487479 1.481891 0.000000 5 C 2.487479 2.896736 2.546316 1.521750 0.000000 6 C 1.342341 2.425257 2.817627 2.546316 1.481891 7 O 4.782060 4.782025 4.266158 3.594136 3.594180 8 C 3.833175 4.080002 4.252438 4.230595 3.980611 9 C 4.079994 3.833147 3.779218 3.980624 4.230617 10 C 4.300482 4.667553 4.537523 4.004931 3.546820 11 O 4.799173 5.428322 5.337902 4.591508 3.784133 12 C 4.667554 4.300428 3.766048 3.546823 4.004988 13 O 5.428310 4.799096 3.996477 3.784158 4.591589 14 H 3.849095 4.337367 4.808868 4.921973 4.474934 15 H 4.337333 3.849062 3.917560 4.474974 4.921996 16 H 3.677539 3.203933 2.121164 1.128112 2.167411 17 H 3.689279 3.215360 2.121484 1.124989 2.168975 18 H 3.203930 3.677534 3.292569 2.167411 1.128112 19 H 3.215363 3.689284 3.296663 2.168975 1.124989 20 H 3.438848 2.134501 1.101538 2.190819 3.526953 21 H 2.185264 1.099996 2.137995 3.495095 3.995323 22 H 1.099996 2.185264 3.392448 3.995323 3.495095 23 H 2.134501 3.438848 3.919037 3.526953 2.190819 6 7 8 9 10 6 C 0.000000 7 O 4.266232 0.000000 8 C 3.779236 2.356481 0.000000 9 C 4.252452 2.356481 1.348913 0.000000 10 C 3.766109 1.409915 1.497037 2.303894 0.000000 11 O 3.996551 2.239954 2.508795 3.505501 1.216979 12 C 4.537572 1.409916 2.303894 1.497037 2.273539 13 O 5.337954 2.239954 3.505501 2.508796 3.403601 14 H 3.917555 3.383417 1.090427 2.216448 2.268161 15 H 4.808861 3.383417 2.216448 1.090427 3.379430 16 H 3.292573 2.765835 3.890583 3.478625 3.513673 17 H 3.296659 4.471226 5.341029 5.047623 5.008033 18 H 2.121164 2.765916 3.478596 3.890614 2.688697 19 H 2.121484 4.471275 5.047609 5.341051 4.465752 20 H 3.919037 4.749101 4.898258 4.149809 5.241458 21 H 3.392448 5.587317 4.616113 4.241097 5.447398 22 H 2.137995 5.587369 4.241142 4.616102 4.906787 23 H 1.101537 4.749222 4.149839 4.898283 4.007460 11 12 13 14 15 11 O 0.000000 12 C 3.403601 0.000000 13 O 4.443936 1.216979 0.000000 14 H 2.929374 3.379430 4.566016 0.000000 15 H 4.566016 2.268161 2.929375 2.760452 0.000000 16 H 4.206629 2.688711 2.773877 4.768139 4.064799 17 H 5.492851 4.465756 4.486606 6.040569 5.500071 18 H 2.773819 3.513767 4.206762 4.064727 4.768170 19 H 4.486578 5.008095 5.492944 5.500027 6.040593 20 H 6.144113 4.007357 3.929378 5.533100 4.093502 21 H 6.286579 4.906703 5.345861 4.751768 3.972643 22 H 5.345984 5.447400 6.286558 3.972704 4.751713 23 H 3.929511 5.241535 6.144196 4.093493 5.533091 16 17 18 19 20 16 H 0.000000 17 H 1.803985 0.000000 18 H 2.250720 2.888002 0.000000 19 H 2.887998 2.259803 1.803985 0.000000 20 H 2.511976 2.500102 4.196357 4.194702 0.000000 21 H 4.126469 4.135276 4.750740 4.760749 2.497041 22 H 4.750746 4.760743 4.126467 4.135279 4.312370 23 H 4.196362 4.194697 2.511979 2.500100 5.020348 21 22 23 21 H 0.000000 22 H 2.462244 0.000000 23 H 4.312370 2.497041 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0965674 0.6442668 0.5487573 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 446.2573684726 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.941886323218E-01 A.U. after 11 cycles Convg = 0.8390D-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=4.07D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.98D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.03D-03 Max=5.36D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.24D-04 Max=9.17D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.55D-04 Max=1.67D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.74D-05 Max=2.32D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.42D-06 Max=5.05D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.20D-07 Max=9.47D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.10D-07 Max=9.63D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.19D-08 Max=9.90D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.32D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.29 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 0.000433658 0.000007618 0.000257413 2 6 0.000433685 -0.000007629 0.000257420 3 6 0.000253982 0.000011377 0.000124483 4 6 0.000045492 -0.000005485 -0.000014924 5 6 0.000045479 0.000005464 -0.000014924 6 6 0.000253935 -0.000011393 0.000124468 7 8 0.000245434 -0.000000003 0.000033156 8 6 -0.000723924 0.000013029 -0.000304013 9 6 -0.000723934 -0.000012996 -0.000304016 10 6 -0.000157338 -0.000005287 -0.000093833 11 8 0.000060883 -0.000030940 0.000004807 12 6 -0.000157352 0.000005299 -0.000093839 13 8 0.000060844 0.000030944 0.000004797 14 1 -0.000098760 -0.000014848 -0.000016846 15 1 -0.000098761 0.000014854 -0.000016846 16 1 0.000012272 0.000001769 -0.000017784 17 1 -0.000014944 0.000001723 -0.000001951 18 1 0.000012268 -0.000001774 -0.000017782 19 1 -0.000014944 -0.000001722 -0.000001950 20 1 0.000020484 0.000000793 0.000010524 21 1 0.000045533 0.000002205 0.000035560 22 1 0.000045529 -0.000002204 0.000035558 23 1 0.000020477 -0.000000794 0.000010522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000723934 RMS 0.000173395 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: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 13.53072 # 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 2.653455 0.723875 -0.482666 2 6 0 2.653371 -0.724142 -0.482600 3 6 0 2.023545 -1.408859 0.485047 4 6 0 1.282475 -0.760832 1.592677 5 6 0 1.282559 0.760914 1.592605 6 6 0 2.023707 1.408754 0.484917 7 8 0 -2.003777 0.000062 0.363130 8 6 0 -1.025658 0.674455 -1.671934 9 6 0 -1.025696 -0.674453 -1.671912 10 6 0 -1.641877 1.136809 -0.388325 11 8 0 -1.876957 2.222014 0.109760 12 6 0 -1.641942 -1.136731 -0.388289 13 8 0 -1.877084 -2.221905 0.109831 14 1 0 -0.658962 1.380226 -2.417900 15 1 0 -0.659041 -1.380268 -2.417855 16 1 0 0.215402 -1.125206 1.557291 17 1 0 1.711780 -1.129831 2.564861 18 1 0 0.215526 1.125403 1.557179 19 1 0 1.711899 1.129958 2.564756 20 1 0 2.027347 -2.510213 0.504342 21 1 0 3.197584 -1.231317 -1.292903 22 1 0 3.197728 1.230913 -1.293015 23 1 0 2.027637 2.510110 0.504111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448017 0.000000 3 C 2.425244 1.342333 0.000000 4 C 2.896721 2.487464 1.481880 0.000000 5 C 2.487464 2.896721 2.546303 1.521746 0.000000 6 C 1.342333 2.425244 2.817612 2.546303 1.481880 7 O 4.788433 4.788398 4.268401 3.590292 3.590335 8 C 3.866868 4.111671 4.276728 4.247966 3.999069 9 C 4.111664 3.866842 3.806534 3.999082 4.247987 10 C 4.316166 4.682006 4.547365 4.009644 3.552141 11 O 4.808329 5.436414 5.342097 4.591125 3.783673 12 C 4.682007 4.316113 3.777905 3.552146 4.009701 13 O 5.436402 4.808253 4.002093 3.783700 4.591206 14 H 3.892047 4.375534 4.837555 4.943484 4.498577 15 H 4.375500 3.892015 3.952711 4.498617 4.943507 16 H 3.677585 3.204014 2.121214 1.128125 2.167376 17 H 3.689227 3.215306 2.121480 1.124990 2.168970 18 H 3.204011 3.677580 3.292549 2.167376 1.128125 19 H 3.215309 3.689232 3.296650 2.168970 1.124990 20 H 3.438826 2.134482 1.101530 2.190809 3.526940 21 H 2.185254 1.099993 2.137989 3.495079 3.995305 22 H 1.099993 2.185254 3.392433 3.995305 3.495079 23 H 2.134482 3.438826 3.919017 3.526940 2.190809 6 7 8 9 10 6 C 0.000000 7 O 4.268474 0.000000 8 C 3.806551 2.356482 0.000000 9 C 4.276742 2.356482 1.348908 0.000000 10 C 3.777964 1.409912 1.497047 2.303898 0.000000 11 O 4.002164 2.239944 2.508801 3.505498 1.216972 12 C 4.547412 1.409912 2.303898 1.497047 2.273540 13 O 5.342148 2.239944 3.505498 2.508801 3.403593 14 H 3.952705 3.383416 1.090432 2.216460 2.268159 15 H 4.837548 3.383416 2.216460 1.090432 3.379443 16 H 3.292553 2.759892 3.899603 3.488733 3.514487 17 H 3.296646 4.464262 5.357186 5.064720 5.010587 18 H 2.121214 2.759973 3.488705 3.899633 2.689807 19 H 2.121480 4.464311 5.064705 5.357208 4.468618 20 H 3.919017 4.750935 4.919261 4.174586 5.249841 21 H 3.392433 5.595793 4.648806 4.276662 5.463210 22 H 2.137989 5.595844 4.276706 4.648795 4.924337 23 H 1.101530 4.751054 4.174615 4.919284 4.018423 11 12 13 14 15 11 O 0.000000 12 C 3.403593 0.000000 13 O 4.443919 1.216972 0.000000 14 H 2.929365 3.379443 4.566026 0.000000 15 H 4.566026 2.268159 2.929365 2.760494 0.000000 16 H 4.204425 2.689821 2.770630 4.779523 4.078173 17 H 5.490120 4.468623 4.483274 6.062071 5.523673 18 H 2.770571 3.514581 4.204558 4.078101 4.779555 19 H 4.483245 5.010648 5.490214 5.523629 6.062095 20 H 6.147622 4.018323 3.934888 5.557991 4.127068 21 H 6.296342 4.924255 5.357349 4.791526 4.020107 22 H 5.357471 5.463211 6.296321 4.020165 4.791472 23 H 3.935018 5.249917 6.147704 4.127057 5.557982 16 17 18 19 20 16 H 0.000000 17 H 1.803986 0.000000 18 H 2.250608 2.887954 0.000000 19 H 2.887950 2.259789 1.803986 0.000000 20 H 2.511990 2.500155 4.196292 4.194718 0.000000 21 H 4.126534 4.135245 4.750764 4.760715 2.497022 22 H 4.750770 4.760710 4.126532 4.135248 4.312344 23 H 4.196296 4.194714 2.511993 2.500153 5.020323 21 22 23 21 H 0.000000 22 H 2.462230 0.000000 23 H 4.312344 2.497022 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0960939 0.6409313 0.5464559 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 445.9427456150 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.943017703671E-01 A.U. after 11 cycles Convg = 0.8770D-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=3.65D-02 Max=3.99D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.02D-03 Max=5.40D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.27D-04 Max=9.22D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.56D-04 Max=1.67D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.75D-05 Max=2.29D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.37D-06 Max=5.02D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.12D-07 Max=9.49D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.09D-07 Max=9.61D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.19D-08 Max=9.93D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.32D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.33 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 0.000404360 0.000008180 0.000243828 2 6 0.000404386 -0.000008188 0.000243834 3 6 0.000232771 0.000012143 0.000113292 4 6 0.000033365 -0.000005808 -0.000021541 5 6 0.000033353 0.000005787 -0.000021538 6 6 0.000232726 -0.000012159 0.000113277 7 8 0.000240160 -0.000000003 0.000022935 8 6 -0.000679135 0.000013177 -0.000273941 9 6 -0.000679144 -0.000013146 -0.000273943 10 6 -0.000142433 -0.000004977 -0.000087023 11 8 0.000067233 -0.000031678 0.000003487 12 6 -0.000142448 0.000004991 -0.000087025 13 8 0.000067196 0.000031679 0.000003477 14 1 -0.000093440 -0.000015037 -0.000012805 15 1 -0.000093441 0.000015043 -0.000012805 16 1 0.000011799 0.000001835 -0.000017564 17 1 -0.000015525 0.000001823 -0.000003325 18 1 0.000011795 -0.000001841 -0.000017562 19 1 -0.000015525 -0.000001822 -0.000003324 20 1 0.000018686 0.000000850 0.000009592 21 1 0.000042293 0.000002357 0.000034543 22 1 0.000042289 -0.000002356 0.000034541 23 1 0.000018679 -0.000000851 0.000009590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679144 RMS 0.000161876 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: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 13.79605 # 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 2.665126 0.723872 -0.475976 2 6 0 2.665042 -0.724138 -0.475909 3 6 0 2.030032 -1.408852 0.488337 4 6 0 1.283211 -0.760831 1.592087 5 6 0 1.283294 0.760912 1.592014 6 6 0 2.030193 1.408746 0.488207 7 8 0 -1.999310 0.000062 0.365166 8 6 0 -1.044393 0.674453 -1.680889 9 6 0 -1.044431 -0.674450 -1.680867 10 6 0 -1.646067 1.136811 -0.390391 11 8 0 -1.875620 2.222006 0.110269 12 6 0 -1.646132 -1.136732 -0.390354 13 8 0 -1.875748 -2.221897 0.110340 14 1 0 -0.686281 1.380247 -2.430999 15 1 0 -0.686360 -1.380288 -2.430954 16 1 0 0.216303 -1.125154 1.551208 17 1 0 1.707454 -1.129822 2.566495 18 1 0 0.216427 1.125349 1.551096 19 1 0 1.707573 1.129950 2.566390 20 1 0 2.033603 -2.510202 0.507553 21 1 0 3.213427 -1.231310 -1.283393 22 1 0 3.213570 1.230906 -1.283505 23 1 0 2.033891 2.510098 0.507322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448010 0.000000 3 C 2.425232 1.342327 0.000000 4 C 2.896707 2.487451 1.481869 0.000000 5 C 2.487451 2.896707 2.546291 1.521743 0.000000 6 C 1.342327 2.425232 2.817598 2.546291 1.481869 7 O 4.794620 4.794586 4.270340 3.585977 3.586020 8 C 3.900614 4.143422 4.300906 4.264991 4.017151 9 C 4.143414 3.900588 3.833682 4.017164 4.265012 10 C 4.331769 4.696393 4.557002 4.013966 3.557019 11 O 4.817308 5.444353 5.346043 4.590349 3.782737 12 C 4.696394 4.331718 3.789503 3.557024 4.014023 13 O 5.444341 4.817234 4.007373 3.782764 4.590431 14 H 3.935082 4.413862 4.866205 4.964708 4.521885 15 H 4.413829 3.935052 3.987714 4.521924 4.964731 16 H 3.677649 3.204113 2.121271 1.128137 2.167344 17 H 3.689165 3.215241 2.121474 1.124992 2.168963 18 H 3.204111 3.677645 3.292536 2.167344 1.128137 19 H 3.215244 3.689170 3.296634 2.168963 1.124992 20 H 3.438805 2.134464 1.101523 2.190800 3.526926 21 H 2.185244 1.099990 2.137983 3.495064 3.995289 22 H 1.099990 2.185244 3.392419 3.995289 3.495064 23 H 2.134464 3.438805 3.918997 3.526926 2.190800 6 7 8 9 10 6 C 0.000000 7 O 4.270412 0.000000 8 C 3.833698 2.356483 0.000000 9 C 4.300919 2.356483 1.348903 0.000000 10 C 3.789560 1.409909 1.497055 2.303901 0.000000 11 O 4.007443 2.239935 2.508806 3.505496 1.216965 12 C 4.557048 1.409910 2.303901 1.497055 2.273542 13 O 5.346095 2.239935 3.505496 2.508806 3.403587 14 H 3.987707 3.383415 1.090437 2.216472 2.268156 15 H 4.866197 3.383415 2.216472 1.090437 3.379456 16 H 3.292540 2.753497 3.908247 3.498414 3.514927 17 H 3.296630 4.456746 5.372926 5.081370 5.012673 18 H 2.121272 2.753578 3.498386 3.908277 2.690425 19 H 2.121474 4.456794 5.081355 5.372949 4.470961 20 H 3.918998 4.752482 4.940179 4.199222 5.258039 21 H 3.392419 5.604164 4.681770 4.312475 5.479063 22 H 2.137983 5.604214 4.312517 4.681758 4.941920 23 H 1.101523 4.752599 4.199248 4.940201 4.029130 11 12 13 14 15 11 O 0.000000 12 C 3.403587 0.000000 13 O 4.443903 1.216965 0.000000 14 H 2.929356 3.379456 4.566035 0.000000 15 H 4.566035 2.268156 2.929356 2.760535 0.000000 16 H 4.201895 2.690439 2.766880 4.790581 4.091151 17 H 5.486913 4.470966 4.479358 6.083203 5.546853 18 H 2.766821 3.515020 4.202027 4.091080 4.790613 19 H 4.479328 5.012735 5.487007 5.546808 6.083227 20 H 6.150906 4.029033 3.940041 5.582871 4.160496 21 H 6.306035 4.941839 5.368748 4.831661 4.067853 22 H 5.368867 5.479063 6.306014 4.067909 4.831607 23 H 3.940167 5.258113 6.150987 4.160484 5.582860 16 17 18 19 20 16 H 0.000000 17 H 1.803984 0.000000 18 H 2.250503 2.887904 0.000000 19 H 2.887900 2.259772 1.803984 0.000000 20 H 2.512002 2.500213 4.196229 4.194736 0.000000 21 H 4.126619 4.135201 4.750808 4.760669 2.497005 22 H 4.750813 4.760664 4.126617 4.135203 4.312319 23 H 4.196234 4.194732 2.512005 2.500211 5.020300 21 22 23 21 H 0.000000 22 H 2.462216 0.000000 23 H 4.312319 2.497005 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0957030 0.6376881 0.5441954 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 445.6395432239 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.944073478340E-01 A.U. after 11 cycles Convg = 0.8635D-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=4.14D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.00D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.01D-03 Max=5.43D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.29D-04 Max=9.28D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.56D-04 Max=1.68D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.75D-05 Max=2.24D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.32D-06 Max=4.98D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.04D-07 Max=9.51D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.09D-07 Max=9.59D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.18D-08 Max=9.96D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.32D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.37 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 0.000376609 0.000008720 0.000231015 2 6 0.000376637 -0.000008727 0.000231021 3 6 0.000213363 0.000012887 0.000103120 4 6 0.000023197 -0.000006118 -0.000026953 5 6 0.000023184 0.000006096 -0.000026952 6 6 0.000213325 -0.000012901 0.000103109 7 8 0.000234433 -0.000000003 0.000013211 8 6 -0.000637228 0.000013336 -0.000246205 9 6 -0.000637235 -0.000013306 -0.000246208 10 6 -0.000128872 -0.000004665 -0.000080920 11 8 0.000072430 -0.000032415 0.000001885 12 6 -0.000128885 0.000004677 -0.000080922 13 8 0.000072395 0.000032416 0.000001879 14 1 -0.000088430 -0.000015227 -0.000009040 15 1 -0.000088431 0.000015233 -0.000009040 16 1 0.000011467 0.000001897 -0.000017224 17 1 -0.000015917 0.000001923 -0.000004581 18 1 0.000011463 -0.000001901 -0.000017221 19 1 -0.000015917 -0.000001923 -0.000004580 20 1 0.000017042 0.000000906 0.000008745 21 1 0.000039167 0.000002505 0.000033560 22 1 0.000039165 -0.000002502 0.000033558 23 1 0.000017036 -0.000000907 0.000008743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000637235 RMS 0.000151197 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: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 14.06138 # 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 2.676794 0.723868 -0.469221 2 6 0 2.676712 -0.724135 -0.469155 3 6 0 2.036390 -1.408845 0.491567 4 6 0 1.283701 -0.760829 1.591312 5 6 0 1.283784 0.760911 1.591240 6 6 0 2.036549 1.408740 0.491437 7 8 0 -1.994657 0.000062 0.367158 8 6 0 -1.063192 0.674451 -1.689680 9 6 0 -1.063231 -0.674447 -1.689658 10 6 0 -1.650146 1.136813 -0.392414 11 8 0 -1.874077 2.221999 0.110789 12 6 0 -1.650212 -1.136733 -0.392377 13 8 0 -1.874206 -2.221890 0.110860 14 1 0 -0.713762 1.380267 -2.443861 15 1 0 -0.713841 -1.380307 -2.443816 16 1 0 0.216993 -1.125105 1.544823 17 1 0 1.702754 -1.129812 2.567969 18 1 0 0.217116 1.125298 1.544712 19 1 0 1.702874 1.129940 2.567864 20 1 0 2.039716 -2.510191 0.510694 21 1 0 3.229367 -1.231304 -1.273720 22 1 0 3.229508 1.230900 -1.273832 23 1 0 2.040001 2.510087 0.510462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448004 0.000000 3 C 2.425222 1.342321 0.000000 4 C 2.896694 2.487438 1.481859 0.000000 5 C 2.487438 2.896694 2.546279 1.521740 0.000000 6 C 1.342321 2.425222 2.817585 2.546279 1.481859 7 O 4.800612 4.800579 4.271983 3.581220 3.581263 8 C 3.934394 4.175237 4.324971 4.281688 4.034874 9 C 4.175229 3.934370 3.860665 4.034888 4.281708 10 C 4.347279 4.710702 4.566437 4.017919 3.561479 11 O 4.826100 5.452130 5.349746 4.589202 3.781350 12 C 4.710703 4.347229 3.800847 3.561485 4.017975 13 O 5.452118 4.826027 4.012324 3.781377 4.589284 14 H 3.978182 4.452334 4.894815 4.985656 4.544869 15 H 4.452301 3.978152 4.022569 4.544908 4.985679 16 H 3.677730 3.204231 2.121335 1.128150 2.167314 17 H 3.689093 3.215165 2.121466 1.124994 2.168955 18 H 3.204229 3.677726 3.292530 2.167314 1.128150 19 H 3.215167 3.689097 3.296615 2.168955 1.124994 20 H 3.438785 2.134446 1.101517 2.190790 3.526914 21 H 2.185235 1.099988 2.137978 3.495049 3.995273 22 H 1.099988 2.185235 3.392406 3.995273 3.495049 23 H 2.134446 3.438785 3.918979 3.526914 2.190790 6 7 8 9 10 6 C 0.000000 7 O 4.272054 0.000000 8 C 3.860679 2.356483 0.000000 9 C 4.324983 2.356483 1.348899 0.000000 10 C 3.800903 1.409907 1.497062 2.303905 0.000000 11 O 4.012391 2.239926 2.508810 3.505494 1.216958 12 C 4.566483 1.409907 2.303905 1.497062 2.273546 13 O 5.349796 2.239926 3.505494 2.508810 3.403582 14 H 4.022560 3.383413 1.090442 2.216484 2.268153 15 H 4.894807 3.383413 2.216484 1.090442 3.379469 16 H 3.292533 2.746687 3.916540 3.507697 3.515020 17 H 3.296612 4.448712 5.388265 5.097590 5.014319 18 H 2.121335 2.746768 3.507670 3.916571 2.690587 19 H 2.121466 4.448760 5.097575 5.388287 4.472811 20 H 3.918979 4.753750 4.961011 4.223717 5.266054 21 H 3.392406 5.612412 4.714975 4.348504 5.494936 22 H 2.137978 5.612461 4.348545 4.714962 4.959514 23 H 1.101517 4.753864 4.223741 4.961032 4.039586 11 12 13 14 15 11 O 0.000000 12 C 3.403582 0.000000 13 O 4.443889 1.216958 0.000000 14 H 2.929348 3.379469 4.566045 0.000000 15 H 4.566045 2.268153 2.929348 2.760574 0.000000 16 H 4.199063 2.690601 2.762662 4.801332 4.103757 17 H 5.483256 4.472816 4.474893 6.103973 5.569620 18 H 2.762604 3.515113 4.199194 4.103688 4.801364 19 H 4.474862 5.014381 5.483350 5.569576 6.103997 20 H 6.153968 4.039492 3.944841 5.607735 4.193786 21 H 6.315640 4.959435 5.380035 4.872145 4.115849 22 H 5.380153 5.494936 6.315618 4.115903 4.872091 23 H 3.944964 5.266126 6.154048 4.193772 5.607724 16 17 18 19 20 16 H 0.000000 17 H 1.803978 0.000000 18 H 2.250403 2.887853 0.000000 19 H 2.887850 2.259752 1.803978 0.000000 20 H 2.512012 2.500274 4.196170 4.194754 0.000000 21 H 4.126725 4.135144 4.750872 4.760611 2.496989 22 H 4.750876 4.760606 4.126723 4.135146 4.312296 23 H 4.196174 4.194750 2.512015 2.500272 5.020278 21 22 23 21 H 0.000000 22 H 2.462204 0.000000 23 H 4.312296 2.496989 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0953941 0.6345341 0.5419746 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 445.3474299809 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.945059024306E-01 A.U. after 11 cycles Convg = 0.8499D-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=4.16D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.01D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.00D-03 Max=5.46D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.32D-04 Max=9.34D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.57D-04 Max=1.68D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.75D-05 Max=2.20D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.27D-06 Max=4.94D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.95D-07 Max=9.52D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.08D-07 Max=9.57D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.18D-08 Max=9.99D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.32D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.41 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 0.000350383 0.000009231 0.000218911 2 6 0.000350406 -0.000009236 0.000218914 3 6 0.000195704 0.000013587 0.000093942 4 6 0.000014917 -0.000006400 -0.000031178 5 6 0.000014907 0.000006379 -0.000031174 6 6 0.000195666 -0.000013602 0.000093932 7 8 0.000228265 -0.000000002 0.000003930 8 6 -0.000598122 0.000013496 -0.000220699 9 6 -0.000598130 -0.000013468 -0.000220700 10 6 -0.000116617 -0.000004339 -0.000075499 11 8 0.000076505 -0.000033150 -0.000000007 12 6 -0.000116630 0.000004351 -0.000075501 13 8 0.000076473 0.000033151 -0.000000012 14 1 -0.000083717 -0.000015417 -0.000005540 15 1 -0.000083718 0.000015422 -0.000005539 16 1 0.000011256 0.000001951 -0.000016765 17 1 -0.000016114 0.000002011 -0.000005706 18 1 0.000011252 -0.000001957 -0.000016763 19 1 -0.000016113 -0.000002011 -0.000005704 20 1 0.000015552 0.000000959 0.000007983 21 1 0.000036166 0.000002646 0.000032598 22 1 0.000036162 -0.000002643 0.000032596 23 1 0.000015547 -0.000000960 0.000007982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598130 RMS 0.000141315 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: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 14.32671 # 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 2.688446 0.723865 -0.462406 2 6 0 2.688364 -0.724133 -0.462339 3 6 0 2.042623 -1.408840 0.494743 4 6 0 1.283969 -0.760828 1.590371 5 6 0 1.284052 0.760909 1.590298 6 6 0 2.042781 1.408733 0.494612 7 8 0 -1.989826 0.000062 0.369097 8 6 0 -1.082054 0.674450 -1.698306 9 6 0 -1.082093 -0.674445 -1.698285 10 6 0 -1.654120 1.136815 -0.394401 11 8 0 -1.872337 2.221992 0.111311 12 6 0 -1.654186 -1.136735 -0.394364 13 8 0 -1.872467 -2.221884 0.111382 14 1 0 -0.741403 1.380286 -2.456481 15 1 0 -0.741482 -1.380325 -2.456436 16 1 0 0.217497 -1.125059 1.538170 17 1 0 1.697722 -1.129800 2.569291 18 1 0 0.217620 1.125251 1.538060 19 1 0 1.697842 1.129928 2.569186 20 1 0 2.045690 -2.510181 0.513771 21 1 0 3.245374 -1.231298 -1.263894 22 1 0 3.245515 1.230894 -1.264006 23 1 0 2.045972 2.510076 0.513539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447998 0.000000 3 C 2.425212 1.342316 0.000000 4 C 2.896681 2.487426 1.481848 0.000000 5 C 2.487426 2.896681 2.546268 1.521737 0.000000 6 C 1.342316 2.425212 2.817573 2.546268 1.481848 7 O 4.806403 4.806371 4.273340 3.576058 3.576101 8 C 3.968194 4.207101 4.348927 4.298079 4.052266 9 C 4.207093 3.968171 3.887487 4.052279 4.298100 10 C 4.362686 4.724924 4.575680 4.021534 3.565556 11 O 4.834695 5.459736 5.353212 4.587712 3.779545 12 C 4.724925 4.362637 3.811948 3.565562 4.021589 13 O 5.459725 4.834624 4.016956 3.779573 4.587794 14 H 4.021329 4.490933 4.923387 5.006346 4.567550 15 H 4.490900 4.021301 4.057279 4.567590 5.006369 16 H 3.677828 3.204367 2.121405 1.128163 2.167287 17 H 3.689010 3.215077 2.121455 1.124997 2.168946 18 H 3.204365 3.677824 3.292531 2.167287 1.128163 19 H 3.215079 3.689013 3.296593 2.168946 1.124997 20 H 3.438766 2.134430 1.101510 2.190781 3.526901 21 H 2.185227 1.099985 2.137974 3.495036 3.995258 22 H 1.099985 2.185226 3.392394 3.995258 3.495036 23 H 2.134430 3.438766 3.918962 3.526901 2.190781 6 7 8 9 10 6 C 0.000000 7 O 4.273409 0.000000 8 C 3.887501 2.356482 0.000000 9 C 4.348939 2.356482 1.348896 0.000000 10 C 3.812002 1.409906 1.497067 2.303908 0.000000 11 O 4.017021 2.239918 2.508814 3.505492 1.216952 12 C 4.575725 1.409906 2.303908 1.497067 2.273550 13 O 5.353262 2.239918 3.505492 2.508814 3.403579 14 H 4.057270 3.383411 1.090447 2.216495 2.268150 15 H 4.923379 3.383411 2.216495 1.090447 3.379481 16 H 3.292534 2.739507 3.924519 3.516621 3.514805 17 H 3.296590 4.440209 5.403227 5.113407 5.015562 18 H 2.121405 2.739587 3.516595 3.924549 2.690343 19 H 2.121455 4.440257 5.113391 5.403250 4.474208 20 H 3.918962 4.754749 4.981761 4.248075 5.273893 21 H 3.392394 5.620518 4.748392 4.384719 5.510810 22 H 2.137974 5.620566 4.384758 4.748379 4.977096 23 H 1.101510 4.754861 4.248098 4.981781 4.049801 11 12 13 14 15 11 O 0.000000 12 C 3.403579 0.000000 13 O 4.443876 1.216952 0.000000 14 H 2.929341 3.379481 4.566054 0.000000 15 H 4.566054 2.268150 2.929341 2.760611 0.000000 16 H 4.195961 2.690357 2.758024 4.811806 4.116027 17 H 5.479188 4.474214 4.469923 6.124398 5.591996 18 H 2.757965 3.514897 4.196091 4.115959 4.811838 19 H 4.469892 5.015624 5.479283 5.591951 6.124422 20 H 6.156815 4.049709 3.949302 5.632585 4.226942 21 H 6.325138 4.977019 5.391191 4.912945 4.164060 22 H 5.391306 5.510809 6.325116 4.164111 4.912891 23 H 3.949421 5.273964 6.156894 4.226926 5.632573 16 17 18 19 20 16 H 0.000000 17 H 1.803968 0.000000 18 H 2.250310 2.887801 0.000000 19 H 2.887799 2.259728 1.803968 0.000000 20 H 2.512020 2.500339 4.196114 4.194773 0.000000 21 H 4.126850 4.135074 4.750954 4.760540 2.496973 22 H 4.750958 4.760536 4.126849 4.135075 4.312275 23 H 4.196118 4.194770 2.512023 2.500338 5.020257 21 22 23 21 H 0.000000 22 H 2.462192 0.000000 23 H 4.312275 2.496973 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0951656 0.6314646 0.5397912 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 445.0658902736 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.945979402500E-01 A.U. after 11 cycles Convg = 0.8614D-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=4.19D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.01D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.00D-03 Max=5.49D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.35D-04 Max=9.39D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.57D-04 Max=1.69D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.76D-05 Max=2.14D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.26D-06 Max=4.89D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.87D-07 Max=9.54D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.08D-07 Max=9.55D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.18D-08 Max=1.00D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.31D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.45 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 0.000325638 0.000009695 0.000207447 2 6 0.000325660 -0.000009696 0.000207450 3 6 0.000179721 0.000014220 0.000085722 4 6 0.000008452 -0.000006647 -0.000034238 5 6 0.000008443 0.000006624 -0.000034235 6 6 0.000179684 -0.000014233 0.000085713 7 8 0.000221662 -0.000000004 -0.000004947 8 6 -0.000561700 0.000013659 -0.000197302 9 6 -0.000561707 -0.000013632 -0.000197303 10 6 -0.000105620 -0.000004012 -0.000070747 11 8 0.000079492 -0.000033876 -0.000002174 12 6 -0.000105629 0.000004024 -0.000070749 13 8 0.000079459 0.000033876 -0.000002176 14 1 -0.000079286 -0.000015603 -0.000002291 15 1 -0.000079287 0.000015608 -0.000002291 16 1 0.000011139 0.000001997 -0.000016194 17 1 -0.000016120 0.000002089 -0.000006685 18 1 0.000011136 -0.000002001 -0.000016192 19 1 -0.000016120 -0.000002089 -0.000006683 20 1 0.000014208 0.000001007 0.000007303 21 1 0.000033288 0.000002771 0.000031636 22 1 0.000033286 -0.000002769 0.000031634 23 1 0.000014202 -0.000001008 0.000007301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561707 RMS 0.000132180 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: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 14.59205 # 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 2.700066 0.723863 -0.455534 2 6 0 2.699985 -0.724130 -0.455468 3 6 0 2.048739 -1.408834 0.497872 4 6 0 1.284046 -0.760827 1.589282 5 6 0 1.284128 0.760907 1.589210 6 6 0 2.048895 1.408728 0.497741 7 8 0 -1.984826 0.000062 0.370974 8 6 0 -1.100982 0.674449 -1.706769 9 6 0 -1.101021 -0.674444 -1.706748 10 6 0 -1.657994 1.136818 -0.396358 11 8 0 -1.870407 2.221986 0.111824 12 6 0 -1.658061 -1.136738 -0.396321 13 8 0 -1.870537 -2.221877 0.111895 14 1 0 -0.769203 1.380304 -2.468857 15 1 0 -0.769283 -1.380342 -2.468813 16 1 0 0.217846 -1.125017 1.531291 17 1 0 1.692407 -1.129786 2.570472 18 1 0 0.217968 1.125207 1.531181 19 1 0 1.692527 1.129914 2.570367 20 1 0 2.051534 -2.510172 0.516792 21 1 0 3.261417 -1.231292 -1.253929 22 1 0 3.261556 1.230888 -1.254042 23 1 0 2.051814 2.510067 0.516559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447993 0.000000 3 C 2.425202 1.342311 0.000000 4 C 2.896669 2.487415 1.481838 0.000000 5 C 2.487415 2.896669 2.546257 1.521734 0.000000 6 C 1.342311 2.425202 2.817562 2.546257 1.481838 7 O 4.811987 4.811956 4.274428 3.570540 3.570581 8 C 4.001999 4.239001 4.372785 4.314201 4.069362 9 C 4.238992 4.001977 3.914162 4.069375 4.314221 10 C 4.377982 4.739051 4.584742 4.024851 3.569296 11 O 4.843087 5.467166 5.356453 4.585916 3.777369 12 C 4.739052 4.377934 3.822824 3.569303 4.024906 13 O 5.467154 4.843018 4.021286 3.777398 4.585998 14 H 4.064507 4.529641 4.951926 5.026805 4.589960 15 H 4.529609 4.064480 4.091855 4.590000 5.026828 16 H 3.677941 3.204518 2.121479 1.128176 2.167262 17 H 3.688917 3.214978 2.121441 1.124999 2.168936 18 H 3.204517 3.677938 3.292539 2.167262 1.128176 19 H 3.214979 3.688919 3.296568 2.168936 1.124999 20 H 3.438748 2.134414 1.101504 2.190772 3.526889 21 H 2.185218 1.099982 2.137971 3.495023 3.995243 22 H 1.099982 2.185218 3.392383 3.995243 3.495023 23 H 2.134414 3.438748 3.918946 3.526889 2.190772 6 7 8 9 10 6 C 0.000000 7 O 4.274496 0.000000 8 C 3.914174 2.356479 0.000000 9 C 4.372796 2.356479 1.348893 0.000000 10 C 3.822876 1.409905 1.497072 2.303912 0.000000 11 O 4.021349 2.239910 2.508818 3.505491 1.216946 12 C 4.584786 1.409905 2.303912 1.497072 2.273556 13 O 5.356503 2.239910 3.505491 2.508818 3.403576 14 H 4.091845 3.383408 1.090453 2.216507 2.268147 15 H 4.951917 3.383408 2.216507 1.090453 3.379493 16 H 3.292542 2.732014 3.932228 3.525240 3.514328 17 H 3.296566 4.431298 5.417848 5.128858 5.016449 18 H 2.121480 2.732094 3.525214 3.932258 2.689754 19 H 2.121441 4.431345 5.128843 5.417870 4.475209 20 H 3.918947 4.755496 5.002438 4.272309 5.281569 21 H 3.392383 5.628465 4.781991 4.421085 5.526661 22 H 2.137971 5.628511 4.421122 4.781978 4.994642 23 H 1.101504 4.755605 4.272329 5.002456 4.059791 11 12 13 14 15 11 O 0.000000 12 C 3.403576 0.000000 13 O 4.443864 1.216946 0.000000 14 H 2.929334 3.379493 4.566063 0.000000 15 H 4.566063 2.268147 2.929334 2.760647 0.000000 16 H 4.192626 2.689768 2.753022 4.822042 4.128007 17 H 5.474758 4.475215 4.464509 6.144503 5.614009 18 H 2.752963 3.514420 4.192756 4.127940 4.822074 19 H 4.464476 5.016511 5.474853 5.613964 6.144528 20 H 6.159459 4.059703 3.953441 5.657425 4.259971 21 H 6.334511 4.994567 5.402194 4.954027 4.212447 22 H 5.402306 5.526660 6.334490 4.212496 4.953974 23 H 3.953557 5.281638 6.159536 4.259954 5.657413 16 17 18 19 20 16 H 0.000000 17 H 1.803955 0.000000 18 H 2.250225 2.887749 0.000000 19 H 2.887746 2.259700 1.803955 0.000000 20 H 2.512026 2.500408 4.196061 4.194792 0.000000 21 H 4.126993 4.134990 4.751054 4.760457 2.496959 22 H 4.751057 4.760454 4.126992 4.134991 4.312254 23 H 4.196064 4.194789 2.512028 2.500407 5.020239 21 22 23 21 H 0.000000 22 H 2.462180 0.000000 23 H 4.312254 2.496959 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0950155 0.6284735 0.5376420 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 444.7942148331 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.946839319734E-01 A.U. after 11 cycles Convg = 0.9224D-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=3.65D-02 Max=4.02D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.99D-03 Max=5.52D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.38D-04 Max=9.44D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.58D-04 Max=1.69D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.76D-05 Max=2.09D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.24D-06 Max=4.85D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.78D-07 Max=9.55D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.07D-07 Max=9.52D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.17D-08 Max=1.00D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.31D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.49 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 0.000302327 0.000010094 0.000196548 2 6 0.000302346 -0.000010095 0.000196549 3 6 0.000165322 0.000014761 0.000078419 4 6 0.000003689 -0.000006847 -0.000036175 5 6 0.000003678 0.000006823 -0.000036170 6 6 0.000165287 -0.000014773 0.000078409 7 8 0.000214640 -0.000000002 -0.000013473 8 6 -0.000527817 0.000013823 -0.000175876 9 6 -0.000527824 -0.000013798 -0.000175877 10 6 -0.000095827 -0.000003696 -0.000066592 11 8 0.000081442 -0.000034574 -0.000004634 12 6 -0.000095840 0.000003708 -0.000066590 13 8 0.000081416 0.000034573 -0.000004637 14 1 -0.000075121 -0.000015781 0.000000716 15 1 -0.000075121 0.000015787 0.000000717 16 1 0.000011093 0.000002028 -0.000015516 17 1 -0.000015936 0.000002153 -0.000007508 18 1 0.000011089 -0.000002033 -0.000015514 19 1 -0.000015935 -0.000002153 -0.000007506 20 1 0.000013003 0.000001048 0.000006697 21 1 0.000030547 0.000002878 0.000030659 22 1 0.000030544 -0.000002875 0.000030657 23 1 0.000012999 -0.000001049 0.000006696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000527824 RMS 0.000123734 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: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 14.85738 # 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 2.711640 0.723860 -0.448611 2 6 0 2.711560 -0.724128 -0.448545 3 6 0 2.054746 -1.408829 0.500964 4 6 0 1.283967 -0.760826 1.588073 5 6 0 1.284050 0.760905 1.588001 6 6 0 2.054901 1.408722 0.500833 7 8 0 -1.979672 0.000062 0.372777 8 6 0 -1.119978 0.674449 -1.715071 9 6 0 -1.120017 -0.674442 -1.715049 10 6 0 -1.661779 1.136821 -0.398294 11 8 0 -1.868299 2.221980 0.112317 12 6 0 -1.661845 -1.136741 -0.398258 13 8 0 -1.868430 -2.221871 0.112388 14 1 0 -0.797164 1.380322 -2.480990 15 1 0 -0.797244 -1.380359 -2.480945 16 1 0 0.218076 -1.124980 1.524235 17 1 0 1.686867 -1.129770 2.571527 18 1 0 0.218197 1.125168 1.524126 19 1 0 1.686986 1.129898 2.571422 20 1 0 2.057258 -2.510163 0.519765 21 1 0 3.277461 -1.231286 -1.243843 22 1 0 3.277598 1.230883 -1.243956 23 1 0 2.057536 2.510058 0.519532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447988 0.000000 3 C 2.425194 1.342306 0.000000 4 C 2.896657 2.487404 1.481828 0.000000 5 C 2.487404 2.896657 2.546246 1.521730 0.000000 6 C 1.342306 2.425194 2.817551 2.546246 1.481828 7 O 4.817362 4.817331 4.275271 3.564721 3.564762 8 C 4.035797 4.270923 4.396559 4.330095 4.086209 9 C 4.270915 4.035776 3.940706 4.086223 4.330115 10 C 4.393161 4.753078 4.593643 4.027920 3.572756 11 O 4.851273 5.474416 5.359488 4.583860 3.774876 12 C 4.753078 4.393114 3.833495 3.572763 4.027975 13 O 5.474404 4.851205 4.025338 3.774905 4.583941 14 H 4.107701 4.568444 4.980442 5.047067 4.612138 15 H 4.568412 4.107676 4.126311 4.612177 5.047090 16 H 3.678069 3.204685 2.121559 1.128188 2.167239 17 H 3.688813 3.214868 2.121424 1.125002 2.168925 18 H 3.204684 3.678067 3.292554 2.167239 1.128188 19 H 3.214869 3.688815 3.296540 2.168925 1.125002 20 H 3.438732 2.134399 1.101498 2.190763 3.526877 21 H 2.185210 1.099979 2.137967 3.495010 3.995229 22 H 1.099979 2.185210 3.392372 3.995229 3.495010 23 H 2.134399 3.438732 3.918931 3.526877 2.190763 6 7 8 9 10 6 C 0.000000 7 O 4.275337 0.000000 8 C 3.940716 2.356476 0.000000 9 C 4.396568 2.356477 1.348891 0.000000 10 C 3.833545 1.409904 1.497076 2.303915 0.000000 11 O 4.025399 2.239903 2.508822 3.505490 1.216941 12 C 4.593686 1.409904 2.303915 1.497076 2.273562 13 O 5.359536 2.239903 3.505490 2.508822 3.403574 14 H 4.126300 3.383405 1.090458 2.216518 2.268143 15 H 4.980433 3.383405 2.216518 1.090458 3.379505 16 H 3.292556 2.724274 3.939724 3.533615 3.513647 17 H 3.296538 4.422051 5.432173 5.143992 5.017041 18 H 2.121559 2.724353 3.533590 3.939755 2.688893 19 H 2.121424 4.422098 5.143977 5.432195 4.475878 20 H 3.918932 4.756011 5.023054 4.296434 5.289099 21 H 3.392372 5.636234 4.815740 4.457569 5.542470 22 H 2.137967 5.636279 4.457605 4.815725 5.012129 23 H 1.101498 4.756118 4.296452 5.023070 4.069580 11 12 13 14 15 11 O 0.000000 12 C 3.403575 0.000000 13 O 4.443852 1.216941 0.000000 14 H 2.929328 3.379505 4.566072 0.000000 15 H 4.566072 2.268143 2.929328 2.760681 0.000000 16 H 4.189106 2.688907 2.747724 4.832088 4.139754 17 H 5.470023 4.475885 4.458720 6.164324 5.635697 18 H 2.747666 3.513737 4.189235 4.139688 4.832120 19 H 4.458687 5.017103 5.470118 5.635652 6.164350 20 H 6.161915 4.069495 3.957284 5.682264 4.292890 21 H 6.343742 5.012056 5.413023 4.995357 4.260970 22 H 5.413133 5.542468 6.343721 4.261018 4.995305 23 H 3.957397 5.289166 6.161991 4.292871 5.682251 16 17 18 19 20 16 H 0.000000 17 H 1.803938 0.000000 18 H 2.250147 2.887695 0.000000 19 H 2.887693 2.259668 1.803938 0.000000 20 H 2.512028 2.500480 4.196012 4.194811 0.000000 21 H 4.127153 4.134894 4.751170 4.760362 2.496945 22 H 4.751173 4.760359 4.127152 4.134894 4.312235 23 H 4.196014 4.194809 2.512030 2.500479 5.020221 21 22 23 21 H 0.000000 22 H 2.462169 0.000000 23 H 4.312235 2.496945 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0949407 0.6255531 0.5355228 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 444.5315087641 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.947643113399E-01 A.U. after 12 cycles Convg = 0.2822D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.22D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.03D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.99D-03 Max=5.55D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.40D-04 Max=9.50D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.58D-04 Max=1.70D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.76D-05 Max=2.02D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.23D-06 Max=4.80D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.71D-07 Max=9.55D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.07D-07 Max=9.50D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.17D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.31D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.53 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000280418 0.000010405 0.000186144 2 6 0.000280437 -0.000010405 0.000186145 3 6 0.000152399 0.000015185 0.000071975 4 6 0.000000491 -0.000006998 -0.000037045 5 6 0.000000486 0.000006974 -0.000037039 6 6 0.000152359 -0.000015196 0.000071965 7 8 0.000207206 -0.000000001 -0.000021661 8 6 -0.000496303 0.000013985 -0.000156284 9 6 -0.000496318 -0.000013961 -0.000156286 10 6 -0.000087142 -0.000003371 -0.000063023 11 8 0.000082400 -0.000035260 -0.000007333 12 6 -0.000087148 0.000003380 -0.000063028 13 8 0.000082368 0.000035263 -0.000007328 14 1 -0.000071203 -0.000015955 0.000003499 15 1 -0.000071205 0.000015959 0.000003499 16 1 0.000011089 0.000002047 -0.000014744 17 1 -0.000015573 0.000002199 -0.000008164 18 1 0.000011085 -0.000002053 -0.000014741 19 1 -0.000015572 -0.000002199 -0.000008162 20 1 0.000011924 0.000001081 0.000006162 21 1 0.000027946 0.000002964 0.000029648 22 1 0.000027940 -0.000002960 0.000029644 23 1 0.000011915 -0.000001082 0.000006158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000496318 RMS 0.000115921 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: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 15.12271 # 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 2.723154 0.723858 -0.441643 2 6 0 2.723075 -0.724125 -0.441576 3 6 0 2.060659 -1.408824 0.504029 4 6 0 1.283774 -0.760824 1.586771 5 6 0 1.283856 0.760903 1.586700 6 6 0 2.060812 1.408717 0.503898 7 8 0 -1.974378 0.000062 0.374495 8 6 0 -1.139048 0.674448 -1.723215 9 6 0 -1.139087 -0.674441 -1.723194 10 6 0 -1.665484 1.136825 -0.400219 11 8 0 -1.866027 2.221975 0.112776 12 6 0 -1.665552 -1.136745 -0.400183 13 8 0 -1.866160 -2.221866 0.112847 14 1 0 -0.825287 1.380339 -2.492879 15 1 0 -0.825368 -1.380375 -2.492834 16 1 0 0.218227 -1.124946 1.517056 17 1 0 1.681166 -1.129752 2.572474 18 1 0 0.218349 1.125132 1.516949 19 1 0 1.681286 1.129880 2.572368 20 1 0 2.062878 -2.510155 0.522703 21 1 0 3.293470 -1.231281 -1.233655 22 1 0 3.293605 1.230877 -1.233769 23 1 0 2.063152 2.510049 0.522469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447983 0.000000 3 C 2.425186 1.342302 0.000000 4 C 2.896646 2.487393 1.481818 0.000000 5 C 2.487393 2.896646 2.546235 1.521727 0.000000 6 C 1.342302 2.425186 2.817541 2.546235 1.481818 7 O 4.822527 4.822497 4.275893 3.558668 3.558709 8 C 4.069579 4.302859 4.420267 4.345812 4.102862 9 C 4.302850 4.069559 3.967142 4.102875 4.345832 10 C 4.408220 4.767001 4.602406 4.030798 3.575999 11 O 4.859251 5.481484 5.362336 4.581594 3.772128 12 C 4.767001 4.408175 3.843992 3.576007 4.030852 13 O 5.481473 4.859186 4.029140 3.772158 4.581675 14 H 4.150900 4.607329 5.008949 5.067175 4.634128 15 H 4.607298 4.150876 4.160668 4.634167 5.067198 16 H 3.678210 3.204864 2.121642 1.128200 2.167219 17 H 3.688700 3.214747 2.121405 1.125006 2.168912 18 H 3.204864 3.678209 3.292574 2.167219 1.128200 19 H 3.214748 3.688701 3.296508 2.168912 1.125006 20 H 3.438716 2.134384 1.101492 2.190754 3.526866 21 H 2.185203 1.099976 2.137964 3.494998 3.995215 22 H 1.099976 2.185203 3.392362 3.995215 3.494998 23 H 2.134384 3.438716 3.918917 3.526866 2.190754 6 7 8 9 10 6 C 0.000000 7 O 4.275958 0.000000 8 C 3.967151 2.356473 0.000000 9 C 4.420276 2.356473 1.348889 0.000000 10 C 3.844039 1.409904 1.497080 2.303919 0.000000 11 O 4.029198 2.239896 2.508825 3.505489 1.216935 12 C 4.602447 1.409904 2.303919 1.497080 2.273570 13 O 5.362384 2.239896 3.505489 2.508825 3.403574 14 H 4.160654 3.383402 1.090463 2.216530 2.268139 15 H 5.008939 3.383402 2.216530 1.090463 3.379516 16 H 3.292576 2.716359 3.947071 3.541818 3.512823 17 H 3.296507 4.412549 5.446254 5.158866 5.017404 18 H 2.121642 2.716438 3.541794 3.947103 2.687842 19 H 2.121405 4.412597 5.158850 5.446277 4.476292 20 H 3.918917 4.756321 5.043627 4.320472 5.296502 21 H 3.392362 5.643809 4.849607 4.494139 5.558216 22 H 2.137964 5.643852 4.494172 4.849591 5.029535 23 H 1.101492 4.756425 4.320487 5.043641 4.079194 11 12 13 14 15 11 O 0.000000 12 C 3.403574 0.000000 13 O 4.443841 1.216935 0.000000 14 H 2.929323 3.379516 4.566081 0.000000 15 H 4.566081 2.268139 2.929323 2.760713 0.000000 16 H 4.185451 2.687856 2.742208 4.841998 4.151332 17 H 5.465049 4.476299 4.452639 6.183903 5.657108 18 H 2.742151 3.512913 4.185579 4.151268 4.842032 19 H 4.452605 5.017466 5.465145 5.657063 6.183928 20 H 6.164203 4.079113 3.960862 5.707116 4.325718 21 H 6.352816 5.029464 5.423662 5.036900 4.309593 22 H 5.423769 5.558213 6.352793 4.309637 5.036847 23 H 3.960970 5.296567 6.164276 4.325696 5.707101 16 17 18 19 20 16 H 0.000000 17 H 1.803917 0.000000 18 H 2.250078 2.887641 0.000000 19 H 2.887640 2.259632 1.803917 0.000000 20 H 2.512027 2.500555 4.195965 4.194830 0.000000 21 H 4.127328 4.134785 4.751303 4.760255 2.496932 22 H 4.751304 4.760254 4.127328 4.134786 4.312216 23 H 4.195967 4.194829 2.512028 2.500555 5.020204 21 22 23 21 H 0.000000 22 H 2.462158 0.000000 23 H 4.312216 2.496932 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0949381 0.6226946 0.5334287 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 444.2767213978 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.948394757037E-01 A.U. after 12 cycles Convg = 0.2967D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.24D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.04D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=5.58D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.43D-04 Max=9.55D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.59D-04 Max=1.70D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.95D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.21D-06 Max=4.74D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.68D-07 Max=9.56D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.07D-07 Max=9.46D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.17D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.31D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.58 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 0.000259824 0.000010629 0.000176152 2 6 0.000259851 -0.000010626 0.000176155 3 6 0.000140857 0.000015475 0.000066347 4 6 -0.000001313 -0.000007084 -0.000036947 5 6 -0.000001321 0.000007056 -0.000036940 6 6 0.000140819 -0.000015487 0.000066333 7 8 0.000199460 -0.000000001 -0.000029513 8 6 -0.000466994 0.000014141 -0.000138381 9 6 -0.000467002 -0.000014119 -0.000138381 10 6 -0.000079525 -0.000003061 -0.000059981 11 8 0.000082454 -0.000035914 -0.000010246 12 6 -0.000079536 0.000003072 -0.000059981 13 8 0.000082424 0.000035915 -0.000010242 14 1 -0.000067509 -0.000016118 0.000006071 15 1 -0.000067510 0.000016124 0.000006072 16 1 0.000011103 0.000002049 -0.000013895 17 1 -0.000015048 0.000002227 -0.000008650 18 1 0.000011096 -0.000002052 -0.000013892 19 1 -0.000015046 -0.000002227 -0.000008645 20 1 0.000010972 0.000001105 0.000005696 21 1 0.000025489 0.000003022 0.000028589 22 1 0.000025487 -0.000003018 0.000028586 23 1 0.000010967 -0.000001106 0.000005694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467002 RMS 0.000108688 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: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 15.38805 # 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 2.734593 0.723856 -0.434635 2 6 0 2.734515 -0.724123 -0.434568 3 6 0 2.066492 -1.408819 0.507080 4 6 0 1.283510 -0.760823 1.585409 5 6 0 1.283591 0.760900 1.585337 6 6 0 2.066643 1.408711 0.506948 7 8 0 -1.968960 0.000062 0.376115 8 6 0 -1.158198 0.674448 -1.731208 9 6 0 -1.158239 -0.674440 -1.731186 10 6 0 -1.669125 1.136830 -0.402143 11 8 0 -1.863609 2.221970 0.113187 12 6 0 -1.669192 -1.136748 -0.402107 13 8 0 -1.863742 -2.221860 0.113259 14 1 0 -0.853576 1.380355 -2.504526 15 1 0 -0.853658 -1.380390 -2.504481 16 1 0 0.218343 -1.124916 1.509813 17 1 0 1.675372 -1.129733 2.573333 18 1 0 0.218464 1.125100 1.509708 19 1 0 1.675493 1.129860 2.573227 20 1 0 2.068411 -2.510147 0.525617 21 1 0 3.309408 -1.231275 -1.223387 22 1 0 3.309541 1.230872 -1.223502 23 1 0 2.068681 2.510041 0.525383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447979 0.000000 3 C 2.425178 1.342298 0.000000 4 C 2.896635 2.487382 1.481807 0.000000 5 C 2.487382 2.896635 2.546224 1.521724 0.000000 6 C 1.342298 2.425178 2.817531 2.546224 1.481807 7 O 4.827484 4.827456 4.276326 3.552449 3.552489 8 C 4.103336 4.334801 4.443935 4.361409 4.119379 9 C 4.334791 4.103318 3.993499 4.119393 4.361429 10 C 4.423159 4.780820 4.611057 4.033547 3.579097 11 O 4.867024 5.488373 5.365023 4.579175 3.769193 12 C 4.780819 4.423116 3.854345 3.579104 4.033601 13 O 5.488362 4.866960 4.032725 3.769224 4.579256 14 H 4.194091 4.646284 5.037465 5.087174 4.655984 15 H 4.646252 4.194069 4.194948 4.656023 5.087197 16 H 3.678363 3.205054 2.121728 1.128210 2.167201 17 H 3.688579 3.214618 2.121383 1.125009 2.168899 18 H 3.205055 3.678362 3.292600 2.167201 1.128210 19 H 3.214618 3.688579 3.296474 2.168899 1.125009 20 H 3.438700 2.134369 1.101486 2.190745 3.526855 21 H 2.185195 1.099973 2.137961 3.494985 3.995201 22 H 1.099973 2.185195 3.392352 3.995201 3.494985 23 H 2.134369 3.438700 3.918904 3.526855 2.190745 6 7 8 9 10 6 C 0.000000 7 O 4.276389 0.000000 8 C 3.993506 2.356468 0.000000 9 C 4.443943 2.356468 1.348888 0.000000 10 C 3.854391 1.409903 1.497082 2.303922 0.000000 11 O 4.032780 2.239889 2.508829 3.505488 1.216930 12 C 4.611097 1.409904 2.303922 1.497082 2.273578 13 O 5.365069 2.239889 3.505488 2.508829 3.403573 14 H 4.194933 3.383398 1.090468 2.216541 2.268135 15 H 5.037455 3.383398 2.216541 1.090468 3.379527 16 H 3.292601 2.708346 3.954338 3.549927 3.511923 17 H 3.296474 4.402881 5.460152 5.173541 5.017611 18 H 2.121728 2.708424 3.549904 3.954370 2.686689 19 H 2.121383 4.402929 5.173526 5.460175 4.476533 20 H 3.918904 4.756455 5.064179 4.344450 5.303805 21 H 3.392353 5.651173 4.883561 4.530760 5.573881 22 H 2.137961 5.651215 4.530791 4.883545 5.046839 23 H 1.101486 4.756555 4.344463 5.064191 4.088668 11 12 13 14 15 11 O 0.000000 12 C 3.403573 0.000000 13 O 4.443830 1.216930 0.000000 14 H 2.929318 3.379527 4.566090 0.000000 15 H 4.566090 2.268135 2.929318 2.760744 0.000000 16 H 4.181714 2.686702 2.736554 4.851835 4.162813 17 H 5.459910 4.476539 4.446351 6.203287 5.678294 18 H 2.736497 3.512013 4.181841 4.162751 4.851869 19 H 4.446318 5.017674 5.460006 5.678249 6.203313 20 H 6.166345 4.088591 3.964212 5.731996 4.358479 21 H 6.361716 5.046771 5.434092 5.078618 4.358274 22 H 5.434196 5.573877 6.361693 4.358315 5.078565 23 H 3.964315 5.303867 6.166416 4.358454 5.731980 16 17 18 19 20 16 H 0.000000 17 H 1.803894 0.000000 18 H 2.250016 2.887586 0.000000 19 H 2.887586 2.259593 1.803894 0.000000 20 H 2.512023 2.500633 4.195922 4.194848 0.000000 21 H 4.127514 4.134667 4.751447 4.760139 2.496919 22 H 4.751447 4.760138 4.127515 4.134667 4.312198 23 H 4.195923 4.194848 2.512023 2.500633 5.020189 21 22 23 21 H 0.000000 22 H 2.462148 0.000000 23 H 4.312198 2.496919 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0950039 0.6198884 0.5313541 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 444.0286861224 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.949097883085E-01 A.U. after 11 cycles Convg = 0.8683D-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=3.65D-02 Max=4.04D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=5.61D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.45D-04 Max=9.60D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.59D-04 Max=1.71D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.88D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.20D-06 Max=4.69D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.63D-07 Max=9.56D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.07D-07 Max=9.42D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.17D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.31D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.62 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 0.000240537 0.000010740 0.000166521 2 6 0.000240564 -0.000010736 0.000166526 3 6 0.000130543 0.000015616 0.000061451 4 6 -0.000001923 -0.000007106 -0.000035982 5 6 -0.000001936 0.000007079 -0.000035979 6 6 0.000130515 -0.000015629 0.000061444 7 8 0.000191423 -0.000000003 -0.000037039 8 6 -0.000439719 0.000014290 -0.000122024 9 6 -0.000439714 -0.000014268 -0.000122020 10 6 -0.000072811 -0.000002751 -0.000057394 11 8 0.000081666 -0.000036545 -0.000013323 12 6 -0.000072824 0.000002765 -0.000057390 13 8 0.000081647 0.000036544 -0.000013318 14 1 -0.000064024 -0.000016273 0.000008448 15 1 -0.000064023 0.000016278 0.000008449 16 1 0.000011110 0.000002034 -0.000012987 17 1 -0.000014382 0.000002234 -0.000008967 18 1 0.000011103 -0.000002038 -0.000012985 19 1 -0.000014380 -0.000002234 -0.000008963 20 1 0.000010130 0.000001117 0.000005291 21 1 0.000023184 0.000003050 0.000027475 22 1 0.000023186 -0.000003047 0.000027474 23 1 0.000010128 -0.000001118 0.000005291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000439719 RMS 0.000101982 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: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 15.65339 # 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 2.745947 0.723853 -0.427596 2 6 0 2.745869 -0.724121 -0.427528 3 6 0 2.072260 -1.408815 0.510128 4 6 0 1.283218 -0.760822 1.584018 5 6 0 1.283299 0.760898 1.583947 6 6 0 2.072410 1.408707 0.509997 7 8 0 -1.963433 0.000062 0.377625 8 6 0 -1.177438 0.674448 -1.739054 9 6 0 -1.177478 -0.674439 -1.739032 10 6 0 -1.672713 1.136834 -0.404077 11 8 0 -1.861061 2.221964 0.113536 12 6 0 -1.672781 -1.136753 -0.404041 13 8 0 -1.861195 -2.221855 0.113608 14 1 0 -0.882036 1.380370 -2.515933 15 1 0 -0.882118 -1.380404 -2.515889 16 1 0 0.218465 -1.124890 1.502564 17 1 0 1.669556 -1.129712 2.574128 18 1 0 0.218584 1.125072 1.502459 19 1 0 1.669676 1.129839 2.574022 20 1 0 2.073874 -2.510140 0.528522 21 1 0 3.325238 -1.231270 -1.213063 22 1 0 3.325370 1.230867 -1.213178 23 1 0 2.074142 2.510033 0.528287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447975 0.000000 3 C 2.425171 1.342295 0.000000 4 C 2.896624 2.487371 1.481797 0.000000 5 C 2.487371 2.896624 2.546213 1.521720 0.000000 6 C 1.342295 2.425171 2.817521 2.546213 1.481797 7 O 4.832237 4.832209 4.276600 3.546135 3.546174 8 C 4.137065 4.366741 4.467587 4.376944 4.135823 9 C 4.366732 4.137047 4.019804 4.135837 4.376963 10 C 4.437979 4.794535 4.619623 4.036230 3.582119 11 O 4.874595 5.495086 5.367574 4.576661 3.766141 12 C 4.794535 4.437937 3.864590 3.582127 4.036283 13 O 5.495075 4.874533 4.036128 3.766172 4.576741 14 H 4.237266 4.685298 5.066011 5.107116 4.677760 15 H 4.685266 4.237245 4.229177 4.677799 5.107138 16 H 3.678523 3.205253 2.121815 1.128220 2.167186 17 H 3.688450 3.214482 2.121359 1.125013 2.168884 18 H 3.205253 3.678523 3.292630 2.167185 1.128220 19 H 3.214482 3.688451 3.296437 2.168884 1.125013 20 H 3.438685 2.134355 1.101480 2.190736 3.526843 21 H 2.185188 1.099970 2.137958 3.494973 3.995187 22 H 1.099970 2.185188 3.392343 3.995187 3.494973 23 H 2.134355 3.438685 3.918891 3.526843 2.190736 6 7 8 9 10 6 C 0.000000 7 O 4.276661 0.000000 8 C 4.019810 2.356462 0.000000 9 C 4.467594 2.356462 1.348887 0.000000 10 C 3.864633 1.409903 1.497084 2.303925 0.000000 11 O 4.036182 2.239882 2.508832 3.505488 1.216925 12 C 4.619663 1.409903 2.303925 1.497084 2.273587 13 O 5.367620 2.239882 3.505488 2.508832 3.403574 14 H 4.229162 3.383393 1.090472 2.216552 2.268130 15 H 5.066000 3.383393 2.216552 1.090472 3.379537 16 H 3.292630 2.700312 3.961596 3.558020 3.511015 17 H 3.296437 4.393133 5.473929 5.188085 5.017738 18 H 2.121815 2.700388 3.557997 3.961627 2.685521 19 H 2.121359 4.393181 5.188069 5.473951 4.476682 20 H 3.918891 4.756441 5.084734 4.368396 5.311033 21 H 3.392343 5.658314 4.917572 4.567402 5.589444 22 H 2.137958 5.658354 4.567431 4.917556 5.064022 23 H 1.101480 4.756539 4.368407 5.084745 4.098036 11 12 13 14 15 11 O 0.000000 12 C 3.403574 0.000000 13 O 4.443819 1.216925 0.000000 14 H 2.929314 3.379537 4.566099 0.000000 15 H 4.566099 2.268130 2.929314 2.760774 0.000000 16 H 4.177949 2.685534 2.730845 4.861661 4.174270 17 H 5.454677 4.476690 4.439948 6.222528 5.699312 18 H 2.730788 3.511104 4.178074 4.174209 4.861694 19 H 4.439913 5.017800 5.454772 5.699267 6.222553 20 H 6.168366 4.097961 3.967370 5.756924 4.391199 21 H 6.370431 5.063956 5.444300 5.120478 4.406977 22 H 5.444402 5.589440 6.370408 4.407016 5.120425 23 H 3.967471 5.311093 6.168436 4.391174 5.756908 16 17 18 19 20 16 H 0.000000 17 H 1.803867 0.000000 18 H 2.249962 2.887532 0.000000 19 H 2.887532 2.259551 1.803867 0.000000 20 H 2.512015 2.500712 4.195881 4.194866 0.000000 21 H 4.127710 4.134539 4.751600 4.760015 2.496906 22 H 4.751600 4.760015 4.127710 4.134539 4.312180 23 H 4.195881 4.194866 2.512015 2.500712 5.020174 21 22 23 21 H 0.000000 22 H 2.462138 0.000000 23 H 4.312180 2.496906 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0951341 0.6171249 0.5292932 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 443.7861955564 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.949755817844E-01 A.U. after 11 cycles Convg = 0.8526D-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=3.65D-02 Max=4.05D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=5.63D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.48D-04 Max=9.65D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.59D-04 Max=1.71D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.90D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.18D-06 Max=4.63D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.59D-07 Max=9.55D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.07D-07 Max=9.38D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.16D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.31D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.66 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 0.000222527 0.000010750 0.000157243 2 6 0.000222543 -0.000010747 0.000157242 3 6 0.000121319 0.000015607 0.000057201 4 6 -0.000001575 -0.000007068 -0.000034311 5 6 -0.000001581 0.000007043 -0.000034305 6 6 0.000121288 -0.000015619 0.000057197 7 8 0.000183184 0.000000000 -0.000044234 8 6 -0.000414257 0.000014433 -0.000107057 9 6 -0.000414273 -0.000014410 -0.000107061 10 6 -0.000066932 -0.000002479 -0.000055187 11 8 0.000080174 -0.000037126 -0.000016504 12 6 -0.000066943 0.000002487 -0.000055184 13 8 0.000080160 0.000037129 -0.000016499 14 1 -0.000060734 -0.000016419 0.000010645 15 1 -0.000060735 0.000016423 0.000010643 16 1 0.000011090 0.000002005 -0.000012036 17 1 -0.000013596 0.000002219 -0.000009124 18 1 0.000011088 -0.000002009 -0.000012034 19 1 -0.000013597 -0.000002222 -0.000009123 20 1 0.000009380 0.000001118 0.000004935 21 1 0.000021051 0.000003049 0.000026310 22 1 0.000021046 -0.000003047 0.000026308 23 1 0.000009374 -0.000001119 0.000004934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414273 RMS 0.000095758 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: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 15.91872 # 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 2.757203 0.723852 -0.420532 2 6 0 2.757126 -0.724119 -0.420465 3 6 0 2.077980 -1.408811 0.513186 4 6 0 1.282941 -0.760821 1.582631 5 6 0 1.283022 0.760896 1.582560 6 6 0 2.078129 1.408702 0.513054 7 8 0 -1.957815 0.000062 0.379013 8 6 0 -1.196772 0.674448 -1.746758 9 6 0 -1.196813 -0.674438 -1.746736 10 6 0 -1.676262 1.136839 -0.406031 11 8 0 -1.858401 2.221959 0.113809 12 6 0 -1.676331 -1.136757 -0.405994 13 8 0 -1.858536 -2.221849 0.113880 14 1 0 -0.910670 1.380385 -2.527103 15 1 0 -0.910753 -1.380417 -2.527059 16 1 0 0.218632 -1.124868 1.495363 17 1 0 1.663781 -1.129690 2.574881 18 1 0 0.218751 1.125047 1.495259 19 1 0 1.663901 1.129816 2.574775 20 1 0 2.079286 -2.510133 0.531429 21 1 0 3.340932 -1.231265 -1.202705 22 1 0 3.341062 1.230863 -1.202820 23 1 0 2.079551 2.510026 0.531195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447971 0.000000 3 C 2.425164 1.342291 0.000000 4 C 2.896613 2.487361 1.481786 0.000000 5 C 2.487361 2.896613 2.546203 1.521717 0.000000 6 C 1.342291 2.425164 2.817512 2.546203 1.481786 7 O 4.836790 4.836763 4.276747 3.539793 3.539832 8 C 4.170759 4.398677 4.491249 4.392471 4.152254 9 C 4.398667 4.170743 4.046087 4.152268 4.392491 10 C 4.452682 4.808150 4.628134 4.038908 3.585135 11 O 4.881972 5.501629 5.370018 4.574106 3.763041 12 C 4.808149 4.452642 3.874759 3.585143 4.038961 13 O 5.501617 4.881911 4.039386 3.763072 4.574186 14 H 4.280417 4.724362 5.094605 5.127047 4.699509 15 H 4.724331 4.280398 4.263381 4.699547 5.127069 16 H 3.678690 3.205456 2.121902 1.128228 2.167172 17 H 3.688317 3.214341 2.121333 1.125016 2.168869 18 H 3.205457 3.678690 3.292664 2.167171 1.128228 19 H 3.214340 3.688317 3.296398 2.168869 1.125016 20 H 3.438671 2.134342 1.101474 2.190727 3.526832 21 H 2.185181 1.099967 2.137955 3.494960 3.995173 22 H 1.099967 2.185181 3.392334 3.995173 3.494960 23 H 2.134342 3.438671 3.918878 3.526832 2.190727 6 7 8 9 10 6 C 0.000000 7 O 4.276806 0.000000 8 C 4.046091 2.356456 0.000000 9 C 4.491254 2.356456 1.348886 0.000000 10 C 3.874801 1.409903 1.497085 2.303928 0.000000 11 O 4.039437 2.239876 2.508835 3.505488 1.216920 12 C 4.628172 1.409903 2.303928 1.497085 2.273596 13 O 5.370062 2.239876 3.505488 2.508835 3.403574 14 H 4.263365 3.383388 1.090477 2.216562 2.268126 15 H 5.094594 3.383388 2.216562 1.090477 3.379548 16 H 3.292663 2.692327 3.968911 3.566171 3.510162 17 H 3.296398 4.383392 5.487644 5.202559 5.017855 18 H 2.121903 2.692403 3.566149 3.968942 2.684422 19 H 2.121333 4.383439 5.202544 5.487666 4.476823 20 H 3.918878 4.756311 5.105316 4.392338 5.318212 21 H 3.392334 5.665220 4.951615 4.604037 5.604895 22 H 2.137955 5.665259 4.604064 4.951598 5.081068 23 H 1.101474 4.756406 4.392347 5.105325 4.107331 11 12 13 14 15 11 O 0.000000 12 C 3.403574 0.000000 13 O 4.443808 1.216920 0.000000 14 H 2.929310 3.379548 4.566107 0.000000 15 H 4.566107 2.268126 2.929311 2.760802 0.000000 16 H 4.174208 2.684434 2.725159 4.871534 4.185773 17 H 5.449421 4.476830 4.433514 6.241675 5.720216 18 H 2.725103 3.510251 4.174332 4.185713 4.871568 19 H 4.433480 5.017917 5.449517 5.720172 6.241701 20 H 6.170291 4.107260 3.970377 5.781919 4.423905 21 H 6.378952 5.081004 5.454276 5.162447 4.455668 22 H 5.454375 5.604889 6.378929 4.455705 5.162395 23 H 3.970474 5.318270 6.170358 4.423878 5.781901 16 17 18 19 20 16 H 0.000000 17 H 1.803839 0.000000 18 H 2.249915 2.887478 0.000000 19 H 2.887479 2.259506 1.803839 0.000000 20 H 2.512004 2.500793 4.195842 4.194883 0.000000 21 H 4.127911 4.134406 4.751761 4.759884 2.496894 22 H 4.751760 4.759885 4.127912 4.134405 4.312163 23 H 4.195842 4.194883 2.512004 2.500793 5.020159 21 22 23 21 H 0.000000 22 H 2.462128 0.000000 23 H 4.312163 2.496893 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0953250 0.6143945 0.5272404 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 443.5480603909 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.950371621394E-01 A.U. after 11 cycles Convg = 0.8215D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.27D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.05D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=5.66D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.50D-04 Max=9.69D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.60D-04 Max=1.72D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.91D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.16D-06 Max=4.56D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.54D-07 Max=9.54D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.07D-07 Max=9.33D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.16D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.32D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.70 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 0.000205729 0.000010655 0.000148280 2 6 0.000205749 -0.000010652 0.000148280 3 6 0.000113057 0.000015455 0.000053520 4 6 -0.000000505 -0.000006971 -0.000032093 5 6 -0.000000515 0.000006944 -0.000032087 6 6 0.000113031 -0.000015467 0.000053517 7 8 0.000174872 -0.000000002 -0.000051053 8 6 -0.000390485 0.000014567 -0.000093365 9 6 -0.000390480 -0.000014546 -0.000093360 10 6 -0.000061790 -0.000002217 -0.000053314 11 8 0.000078100 -0.000037677 -0.000019701 12 6 -0.000061790 0.000002228 -0.000053311 13 8 0.000078080 0.000037680 -0.000019695 14 1 -0.000057618 -0.000016554 0.000012673 15 1 -0.000057617 0.000016559 0.000012676 16 1 0.000011035 0.000001961 -0.000011073 17 1 -0.000012732 0.000002189 -0.000009140 18 1 0.000011029 -0.000001966 -0.000011072 19 1 -0.000012731 -0.000002189 -0.000009136 20 1 0.000008719 0.000001109 0.000004628 21 1 0.000019074 0.000003020 0.000025100 22 1 0.000019073 -0.000003016 0.000025099 23 1 0.000008715 -0.000001110 0.000004627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390485 RMS 0.000089978 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: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 16.18406 # 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 2.768353 0.723850 -0.413452 2 6 0 2.768278 -0.724118 -0.413384 3 6 0 2.083668 -1.408806 0.516264 4 6 0 1.282717 -0.760820 1.581277 5 6 0 1.282797 0.760894 1.581206 6 6 0 2.083815 1.408697 0.516133 7 8 0 -1.952119 0.000062 0.380269 8 6 0 -1.216208 0.674448 -1.754325 9 6 0 -1.216249 -0.674437 -1.754303 10 6 0 -1.679786 1.136844 -0.408014 11 8 0 -1.855648 2.221954 0.113992 12 6 0 -1.679855 -1.136761 -0.407977 13 8 0 -1.855783 -2.221844 0.114064 14 1 0 -0.939479 1.380399 -2.538038 15 1 0 -0.939562 -1.380430 -2.537993 16 1 0 0.218881 -1.124848 1.488260 17 1 0 1.658106 -1.129666 2.575613 18 1 0 0.218999 1.125025 1.488158 19 1 0 1.658227 1.129793 2.575508 20 1 0 2.084666 -2.510126 0.534352 21 1 0 3.356460 -1.231260 -1.192337 22 1 0 3.356589 1.230858 -1.192451 23 1 0 2.084928 2.510019 0.534118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447967 0.000000 3 C 2.425158 1.342288 0.000000 4 C 2.896602 2.487350 1.481776 0.000000 5 C 2.487350 2.896602 2.546192 1.521714 0.000000 6 C 1.342288 2.425158 2.817504 2.546192 1.481776 7 O 4.841148 4.841122 4.276795 3.533486 3.533524 8 C 4.204416 4.430602 4.514942 4.408044 4.168724 9 C 4.430592 4.204400 4.072373 4.168738 4.408063 10 C 4.467274 4.821668 4.636616 4.041637 3.588207 11 O 4.889162 5.508008 5.372379 4.571564 3.759953 12 C 4.821666 4.467235 3.884885 3.588216 4.041689 13 O 5.507996 4.889103 4.042532 3.759985 4.571642 14 H 4.323534 4.763466 5.123265 5.147011 4.721278 15 H 4.763435 4.323516 4.297582 4.721316 5.147033 16 H 3.678859 3.205661 2.121989 1.128236 2.167159 17 H 3.688181 3.214196 2.121306 1.125020 2.168852 18 H 3.205662 3.678860 3.292699 2.167159 1.128236 19 H 3.214195 3.688180 3.296357 2.168852 1.125020 20 H 3.438657 2.134328 1.101469 2.190718 3.526822 21 H 2.185174 1.099963 2.137953 3.494947 3.995159 22 H 1.099963 2.185174 3.392325 3.995159 3.494947 23 H 2.134328 3.438657 3.918866 3.526822 2.190718 6 7 8 9 10 6 C 0.000000 7 O 4.276853 0.000000 8 C 4.072376 2.356449 0.000000 9 C 4.514947 2.356449 1.348886 0.000000 10 C 3.884925 1.409903 1.497086 2.303931 0.000000 11 O 4.042582 2.239869 2.508837 3.505487 1.216915 12 C 4.636652 1.409903 2.303931 1.497086 2.273605 13 O 5.372422 2.239869 3.505487 2.508837 3.403575 14 H 4.297565 3.383383 1.090482 2.216572 2.268121 15 H 5.123253 3.383383 2.216572 1.090482 3.379557 16 H 3.292698 2.684457 3.976343 3.574448 3.509422 17 H 3.296358 4.373734 5.501352 5.217022 5.018030 18 H 2.121990 2.684531 3.574427 3.976374 2.683466 19 H 2.121306 4.373781 5.217007 5.501374 4.477028 20 H 3.918866 4.756092 5.125946 4.416303 5.325368 21 H 3.392325 5.671883 4.985664 4.640638 5.620218 22 H 2.137953 5.671920 4.640664 4.985646 5.097965 23 H 1.101469 4.756185 4.416309 5.125953 4.116587 11 12 13 14 15 11 O 0.000000 12 C 3.403575 0.000000 13 O 4.443798 1.216915 0.000000 14 H 2.929308 3.379557 4.566115 0.000000 15 H 4.566115 2.268121 2.929308 2.760829 0.000000 16 H 4.170536 2.683478 2.719567 4.881510 4.197383 17 H 5.444209 4.477035 4.427132 6.260775 5.741057 18 H 2.719512 3.509508 4.170657 4.197325 4.881542 19 H 4.427097 5.018091 5.444303 5.741013 6.260800 20 H 6.172144 4.116519 3.973271 5.806997 4.456621 21 H 6.387273 5.097903 5.464012 5.204495 4.504315 22 H 5.464108 5.620212 6.387249 4.504350 5.204442 23 H 3.973364 5.325423 6.172210 4.456593 5.806978 16 17 18 19 20 16 H 0.000000 17 H 1.803810 0.000000 18 H 2.249873 2.887425 0.000000 19 H 2.887426 2.259459 1.803810 0.000000 20 H 2.511989 2.500874 4.195805 4.194899 0.000000 21 H 4.128115 4.134268 4.751925 4.759750 2.496881 22 H 4.751924 4.759751 4.128116 4.134267 4.312146 23 H 4.195805 4.194900 2.511989 2.500874 5.020145 21 22 23 21 H 0.000000 22 H 2.462118 0.000000 23 H 4.312146 2.496881 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0955734 0.6116885 0.5251906 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 443.3131872385 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.950948125744E-01 A.U. after 11 cycles Convg = 0.8137D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.28D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.06D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=5.69D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.52D-04 Max=9.74D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.60D-04 Max=1.72D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.92D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.15D-06 Max=4.49D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.49D-07 Max=9.52D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.07D-07 Max=9.28D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.16D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.32D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.74 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 0.000190118 0.000010465 0.000139635 2 6 0.000190135 -0.000010460 0.000139634 3 6 0.000105623 0.000015174 0.000050323 4 6 0.000001047 -0.000006824 -0.000029496 5 6 0.000001037 0.000006797 -0.000029492 6 6 0.000105596 -0.000015186 0.000050321 7 8 0.000166585 0.000000000 -0.000057462 8 6 -0.000368205 0.000014690 -0.000080800 9 6 -0.000368225 -0.000014670 -0.000080804 10 6 -0.000057250 -0.000002000 -0.000051684 11 8 0.000075564 -0.000038165 -0.000022862 12 6 -0.000057265 0.000002012 -0.000051684 13 8 0.000075558 0.000038167 -0.000022852 14 1 -0.000054659 -0.000016681 0.000014549 15 1 -0.000054660 0.000016684 0.000014548 16 1 0.000010933 0.000001908 -0.000010121 17 1 -0.000011821 0.000002139 -0.000009034 18 1 0.000010930 -0.000001912 -0.000010118 19 1 -0.000011821 -0.000002141 -0.000009033 20 1 0.000008132 0.000001090 0.000004359 21 1 0.000017262 0.000002964 0.000023857 22 1 0.000017259 -0.000002961 0.000023855 23 1 0.000008127 -0.000001091 0.000004359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000368225 RMS 0.000084609 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: 62 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 16.44939 # 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 2.779391 0.723848 -0.406361 2 6 0 2.779317 -0.724116 -0.406294 3 6 0 2.089336 -1.408802 0.519373 4 6 0 1.282577 -0.760819 1.579980 5 6 0 1.282657 0.760892 1.579909 6 6 0 2.089481 1.408692 0.519241 7 8 0 -1.946357 0.000062 0.381384 8 6 0 -1.235749 0.674449 -1.761757 9 6 0 -1.235790 -0.674437 -1.761735 10 6 0 -1.683294 1.136849 -0.410033 11 8 0 -1.852817 2.221949 0.114076 12 6 0 -1.683363 -1.136766 -0.409997 13 8 0 -1.852953 -2.221838 0.114148 14 1 0 -0.968465 1.380412 -2.548736 15 1 0 -0.968549 -1.380442 -2.548691 16 1 0 0.219239 -1.124831 1.481297 17 1 0 1.652581 -1.129643 2.576345 18 1 0 0.219356 1.125005 1.481196 19 1 0 1.652702 1.129769 2.576240 20 1 0 2.090029 -2.510120 0.537303 21 1 0 3.371801 -1.231255 -1.181977 22 1 0 3.371927 1.230853 -1.182092 23 1 0 2.090288 2.510011 0.537068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447964 0.000000 3 C 2.425151 1.342285 0.000000 4 C 2.896591 2.487340 1.481765 0.000000 5 C 2.487340 2.896591 2.546182 1.521711 0.000000 6 C 1.342285 2.425151 2.817495 2.546182 1.481765 7 O 4.845318 4.845293 4.276770 3.527264 3.527301 8 C 4.238029 4.462512 4.538687 4.423705 4.185281 9 C 4.462502 4.238015 4.098684 4.185295 4.423723 10 C 4.481757 4.835090 4.645091 4.044464 3.591390 11 O 4.896173 5.514231 5.374680 4.569078 3.756933 12 C 4.835088 4.481719 3.894996 3.591399 4.044515 13 O 5.514219 4.896116 4.045599 3.756965 4.569155 14 H 4.366609 4.802600 5.152005 5.167045 4.743108 15 H 4.802569 4.366592 4.331799 4.743145 5.167067 16 H 3.679028 3.205865 2.122075 1.128242 2.167148 17 H 3.688044 3.214050 2.121278 1.125024 2.168836 18 H 3.205866 3.679030 3.292736 2.167148 1.128242 19 H 3.214049 3.688042 3.296315 2.168836 1.125024 20 H 3.438644 2.134315 1.101464 2.190709 3.526811 21 H 2.185167 1.099960 2.137950 3.494934 3.995145 22 H 1.099960 2.185167 3.392316 3.995145 3.494934 23 H 2.134315 3.438644 3.918854 3.526811 2.190709 6 7 8 9 10 6 C 0.000000 7 O 4.276825 0.000000 8 C 4.098686 2.356441 0.000000 9 C 4.538691 2.356441 1.348886 0.000000 10 C 3.895034 1.409903 1.497086 2.303934 0.000000 11 O 4.045647 2.239862 2.508840 3.505487 1.216910 12 C 4.645126 1.409903 2.303934 1.497086 2.273614 13 O 5.374722 2.239862 3.505487 2.508840 3.403576 14 H 4.331781 3.383377 1.090487 2.216582 2.268117 15 H 5.151993 3.383377 2.216582 1.090487 3.379567 16 H 3.292734 2.676752 3.983943 3.582907 3.508840 17 H 3.296317 4.364224 5.515100 5.231524 5.018317 18 H 2.122075 2.676826 3.582887 3.983974 2.682717 19 H 2.121278 4.364270 5.231509 5.515122 4.477359 20 H 3.918854 4.755811 5.146645 4.440313 5.332522 21 H 3.392316 5.678295 5.019698 4.677185 5.635405 22 H 2.137950 5.678332 4.677208 5.019679 5.114702 23 H 1.101464 4.755900 4.440316 5.146650 4.125833 11 12 13 14 15 11 O 0.000000 12 C 3.403576 0.000000 13 O 4.443787 1.216910 0.000000 14 H 2.929305 3.379567 4.566123 0.000000 15 H 4.566123 2.268117 2.929305 2.760854 0.000000 16 H 4.166971 2.682728 2.714130 4.891631 4.209155 17 H 5.439095 4.477367 4.420868 6.279866 5.761877 18 H 2.714075 3.508926 4.167091 4.209098 4.891664 19 H 4.420834 5.018378 5.439189 5.761833 6.279891 20 H 6.173947 4.125769 3.976087 5.832174 4.489368 21 H 6.395388 5.114642 5.473504 5.246593 4.552889 22 H 5.473598 5.635399 6.395364 4.552921 5.246541 23 H 3.976176 5.332575 6.174011 4.489338 5.832154 16 17 18 19 20 16 H 0.000000 17 H 1.803780 0.000000 18 H 2.249836 2.887373 0.000000 19 H 2.887375 2.259412 1.803780 0.000000 20 H 2.511972 2.500954 4.195770 4.194915 0.000000 21 H 4.128317 4.134129 4.752089 4.759614 2.496869 22 H 4.752087 4.759616 4.128318 4.134128 4.312130 23 H 4.195769 4.194916 2.511972 2.500955 5.020131 21 22 23 21 H 0.000000 22 H 2.462108 0.000000 23 H 4.312130 2.496869 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0958766 0.6089998 0.5231395 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 443.0806366263 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.951487966776E-01 A.U. after 11 cycles Convg = 0.9143D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.28D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.06D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.96D-03 Max=5.71D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.55D-04 Max=9.78D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.61D-04 Max=1.73D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.92D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.13D-06 Max=4.42D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.43D-07 Max=9.50D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.07D-07 Max=9.21D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.16D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.32D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.79 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 0.000175651 0.000010201 0.000131331 2 6 0.000175668 -0.000010196 0.000131330 3 6 0.000098879 0.000014785 0.000047510 4 6 0.000002853 -0.000006640 -0.000026695 5 6 0.000002843 0.000006612 -0.000026688 6 6 0.000098854 -0.000014796 0.000047507 7 8 0.000158416 0.000000000 -0.000063434 8 6 -0.000347331 0.000014802 -0.000069263 9 6 -0.000347317 -0.000014783 -0.000069255 10 6 -0.000053223 -0.000001809 -0.000050268 11 8 0.000072718 -0.000038612 -0.000025884 12 6 -0.000053215 0.000001816 -0.000050259 13 8 0.000072696 0.000038619 -0.000025879 14 1 -0.000051850 -0.000016795 0.000016282 15 1 -0.000051849 0.000016801 0.000016285 16 1 0.000010789 0.000001846 -0.000009195 17 1 -0.000010896 0.000002078 -0.000008838 18 1 0.000010784 -0.000001851 -0.000009194 19 1 -0.000010896 -0.000002080 -0.000008835 20 1 0.000007605 0.000001063 0.000004123 21 1 0.000015610 0.000002889 0.000022599 22 1 0.000015609 -0.000002885 0.000022598 23 1 0.000007601 -0.000001064 0.000004123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347331 RMS 0.000079623 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: 63 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 16.71473 # 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 2.790312 0.723847 -0.399268 2 6 0 2.790238 -0.724114 -0.399200 3 6 0 2.094996 -1.408798 0.522519 4 6 0 1.282546 -0.760819 1.578759 5 6 0 1.282625 0.760889 1.578690 6 6 0 2.095140 1.408688 0.522387 7 8 0 -1.940540 0.000063 0.382350 8 6 0 -1.255398 0.674449 -1.769057 9 6 0 -1.255438 -0.674436 -1.769035 10 6 0 -1.686796 1.136854 -0.412096 11 8 0 -1.849921 2.221943 0.114050 12 6 0 -1.686865 -1.136770 -0.412058 13 8 0 -1.850057 -2.221832 0.114123 14 1 0 -0.997626 1.380425 -2.559199 15 1 0 -0.997710 -1.380453 -2.559153 16 1 0 0.219729 -1.124816 1.474506 17 1 0 1.647243 -1.129619 2.577093 18 1 0 0.219845 1.124987 1.474405 19 1 0 1.647363 1.129744 2.576988 20 1 0 2.095389 -2.510113 0.540288 21 1 0 3.386936 -1.231249 -1.171643 22 1 0 3.387062 1.230849 -1.171758 23 1 0 2.095645 2.510004 0.540054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447961 0.000000 3 C 2.425145 1.342282 0.000000 4 C 2.896581 2.487329 1.481755 0.000000 5 C 2.487329 2.896581 2.546171 1.521708 0.000000 6 C 1.342282 2.425145 2.817486 2.546171 1.481755 7 O 4.849304 4.849280 4.276691 3.521167 3.521204 8 C 4.271595 4.494403 4.562497 4.439485 4.201957 9 C 4.494391 4.271582 4.125035 4.201970 4.439503 10 C 4.496135 4.848422 4.653579 4.047426 3.594723 11 O 4.903014 5.520304 5.376941 4.566683 3.754023 12 C 4.848419 4.496098 3.905113 3.594732 4.047476 13 O 5.520291 4.902958 4.048612 3.754054 4.566758 14 H 4.409634 4.841755 5.180836 5.187177 4.765028 15 H 4.841724 4.409617 4.366043 4.765064 5.187198 16 H 3.679195 3.206065 2.122157 1.128248 2.167138 17 H 3.687908 3.213906 2.121249 1.125027 2.168820 18 H 3.206067 3.679197 3.292772 2.167138 1.128248 19 H 3.213905 3.687906 3.296273 2.168820 1.125027 20 H 3.438631 2.134303 1.101458 2.190700 3.526800 21 H 2.185160 1.099956 2.137947 3.494922 3.995131 22 H 1.099956 2.185160 3.392307 3.995131 3.494922 23 H 2.134302 3.438631 3.918842 3.526800 2.190700 6 7 8 9 10 6 C 0.000000 7 O 4.276745 0.000000 8 C 4.125036 2.356432 0.000000 9 C 4.562499 2.356432 1.348886 0.000000 10 C 3.905149 1.409902 1.497086 2.303937 0.000000 11 O 4.048657 2.239855 2.508842 3.505486 1.216905 12 C 4.653612 1.409902 2.303937 1.497086 2.273624 13 O 5.376982 2.239855 3.505486 2.508842 3.403576 14 H 4.366025 3.383371 1.090491 2.216592 2.268112 15 H 5.180822 3.383371 2.216592 1.090491 3.379576 16 H 3.292770 2.669254 3.991748 3.591590 3.508454 17 H 3.296275 4.354912 5.528924 5.246101 5.018761 18 H 2.122158 2.669326 3.591570 3.991778 2.682220 19 H 2.121249 4.354958 5.246086 5.528945 4.477866 20 H 3.918842 4.755486 5.167425 4.464384 5.339693 21 H 3.392307 5.684455 5.053697 4.713657 5.650450 22 H 2.137947 5.684490 4.713679 5.053678 5.131272 23 H 1.101458 4.755572 4.464386 5.167428 4.135092 11 12 13 14 15 11 O 0.000000 12 C 3.403576 0.000000 13 O 4.443775 1.216905 0.000000 14 H 2.929304 3.379576 4.566130 0.000000 15 H 4.566130 2.268112 2.929304 2.760878 0.000000 16 H 4.163542 2.682232 2.708893 4.901934 4.221127 17 H 5.434124 4.477873 4.414777 6.298980 5.782708 18 H 2.708839 3.508537 4.163660 4.221072 4.901966 19 H 4.414742 5.018820 5.434217 5.782665 6.299004 20 H 6.175719 4.135031 3.978852 5.857461 4.522159 21 H 6.403297 5.131214 5.482750 5.288718 4.601366 22 H 5.482842 5.650442 6.403273 4.601397 5.288666 23 H 3.978938 5.339744 6.175780 4.522128 5.857439 16 17 18 19 20 16 H 0.000000 17 H 1.803751 0.000000 18 H 2.249803 2.887323 0.000000 19 H 2.887325 2.259364 1.803751 0.000000 20 H 2.511954 2.501034 4.195735 4.194930 0.000000 21 H 4.128515 4.133991 4.752251 4.759479 2.496857 22 H 4.752249 4.759481 4.128516 4.133990 4.312113 23 H 4.195733 4.194932 2.511953 2.501035 5.020118 21 22 23 21 H 0.000000 22 H 2.462098 0.000000 23 H 4.312113 2.496857 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0962326 0.6063229 0.5210837 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 442.8496706463 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.951993607111E-01 A.U. after 11 cycles Convg = 0.8324D-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=3.65D-02 Max=4.07D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.96D-03 Max=5.73D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.57D-04 Max=9.82D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.61D-04 Max=1.73D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.92D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.11D-06 Max=4.35D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.37D-07 Max=9.46D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.07D-07 Max=9.31D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.16D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.33D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.83 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 0.000162288 0.000009874 0.000123392 2 6 0.000162303 -0.000009867 0.000123392 3 6 0.000092709 0.000014317 0.000044998 4 6 0.000004724 -0.000006430 -0.000023849 5 6 0.000004717 0.000006401 -0.000023842 6 6 0.000092682 -0.000014328 0.000044997 7 8 0.000150458 0.000000002 -0.000068965 8 6 -0.000327670 0.000014905 -0.000058624 9 6 -0.000327700 -0.000014886 -0.000058629 10 6 -0.000049582 -0.000001651 -0.000048963 11 8 0.000069659 -0.000039007 -0.000028738 12 6 -0.000049600 0.000001663 -0.000048967 13 8 0.000069659 0.000039011 -0.000028722 14 1 -0.000049175 -0.000016903 0.000017888 15 1 -0.000049177 0.000016905 0.000017885 16 1 0.000010601 0.000001781 -0.000008314 17 1 -0.000009987 0.000002008 -0.000008575 18 1 0.000010598 -0.000001785 -0.000008313 19 1 -0.000009988 -0.000002011 -0.000008574 20 1 0.000007130 0.000001030 0.000003911 21 1 0.000014114 0.000002797 0.000021352 22 1 0.000014111 -0.000002793 0.000021350 23 1 0.000007126 -0.000001031 0.000003911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327700 RMS 0.000074993 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: 64 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 16.98007 # 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 2.801112 0.723845 -0.392177 2 6 0 2.801040 -0.724112 -0.392109 3 6 0 2.100656 -1.408794 0.525706 4 6 0 1.282640 -0.760818 1.577630 5 6 0 1.282718 0.760887 1.577560 6 6 0 2.100797 1.408683 0.525575 7 8 0 -1.934674 0.000063 0.383164 8 6 0 -1.275153 0.674450 -1.776225 9 6 0 -1.275194 -0.674436 -1.776203 10 6 0 -1.690295 1.136859 -0.414204 11 8 0 -1.846971 2.221937 0.113909 12 6 0 -1.690365 -1.136774 -0.414166 13 8 0 -1.847108 -2.221826 0.113982 14 1 0 -1.026957 1.380437 -2.569422 15 1 0 -1.027042 -1.380464 -2.569377 16 1 0 0.220363 -1.124802 1.467905 17 1 0 1.642114 -1.129596 2.577867 18 1 0 0.220479 1.124970 1.467806 19 1 0 1.642234 1.129720 2.577763 20 1 0 2.100755 -2.510107 0.543316 21 1 0 3.401858 -1.231244 -1.161349 22 1 0 3.401981 1.230845 -1.161464 23 1 0 2.101008 2.509997 0.543081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447958 0.000000 3 C 2.425139 1.342279 0.000000 4 C 2.896571 2.487319 1.481745 0.000000 5 C 2.487319 2.896571 2.546161 1.521705 0.000000 6 C 1.342279 2.425139 2.817477 2.546161 1.481745 7 O 4.853111 4.853088 4.276574 3.515224 3.515259 8 C 4.305109 4.526267 4.586379 4.455405 4.218773 9 C 4.526256 4.305098 4.151437 4.218787 4.455423 10 C 4.510411 4.861666 4.662091 4.050546 3.598234 11 O 4.909693 5.526234 5.379177 4.564403 3.751253 12 C 4.861662 4.510376 3.915252 3.598243 4.050595 13 O 5.526222 4.909639 4.051589 3.751284 4.564477 14 H 4.452598 4.880920 5.209759 5.207423 4.787056 15 H 4.880890 4.452584 4.400322 4.787093 5.207443 16 H 3.679357 3.206259 2.122237 1.128253 2.167128 17 H 3.687775 3.213765 2.121221 1.125031 2.168803 18 H 3.206261 3.679360 3.292807 2.167128 1.128253 19 H 3.213763 3.687772 3.296231 2.168804 1.125031 20 H 3.438618 2.134290 1.101453 2.190692 3.526790 21 H 2.185153 1.099952 2.137944 3.494909 3.995118 22 H 1.099952 2.185153 3.392298 3.995118 3.494909 23 H 2.134290 3.438618 3.918830 3.526790 2.190692 6 7 8 9 10 6 C 0.000000 7 O 4.276625 0.000000 8 C 4.151436 2.356423 0.000000 9 C 4.586380 2.356423 1.348886 0.000000 10 C 3.915285 1.409901 1.497086 2.303940 0.000000 11 O 4.051633 2.239847 2.508844 3.505485 1.216900 12 C 4.662122 1.409901 2.303940 1.497086 2.273633 13 O 5.379216 2.239847 3.505485 2.508844 3.403576 14 H 4.400302 3.383364 1.090496 2.216601 2.268108 15 H 5.209746 3.383364 2.216601 1.090496 3.379584 16 H 3.292805 2.661986 3.999782 3.600522 3.508285 17 H 3.296234 4.345834 5.542847 5.260778 5.019389 18 H 2.122237 2.662057 3.600503 3.999812 2.682007 19 H 2.121220 4.345879 5.260763 5.542868 4.478579 20 H 3.918830 4.755133 5.188297 4.488528 5.346893 21 H 3.392298 5.690362 5.087649 4.750042 5.665348 22 H 2.137944 5.690395 4.750062 5.087629 5.147671 23 H 1.101453 4.755215 4.488527 5.188298 4.144380 11 12 13 14 15 11 O 0.000000 12 C 3.403576 0.000000 13 O 4.443763 1.216900 0.000000 14 H 2.929302 3.379584 4.566136 0.000000 15 H 4.566136 2.268108 2.929303 2.760901 0.000000 16 H 4.160269 2.682018 2.703888 4.912438 4.233324 17 H 5.429327 4.478587 4.408897 6.318133 5.803573 18 H 2.703835 3.508366 4.160384 4.233270 4.912470 19 H 4.408863 5.019448 5.429419 5.803530 6.318157 20 H 6.177473 4.144322 3.981590 5.882861 4.555004 21 H 6.411002 5.147616 5.491755 5.330849 4.649727 22 H 5.491843 5.665339 6.410978 4.649755 5.330797 23 H 3.981671 5.346941 6.177531 4.554970 5.882838 16 17 18 19 20 16 H 0.000000 17 H 1.803723 0.000000 18 H 2.249772 2.887275 0.000000 19 H 2.887277 2.259316 1.803723 0.000000 20 H 2.511933 2.501112 4.195701 4.194944 0.000000 21 H 4.128706 4.133856 4.752408 4.759347 2.496846 22 H 4.752404 4.759350 4.128708 4.133855 4.312097 23 H 4.195699 4.194947 2.511933 2.501113 5.020104 21 22 23 21 H 0.000000 22 H 2.462089 0.000000 23 H 4.312097 2.496846 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0966405 0.6036539 0.5190211 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 442.6197689139 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.952467350679E-01 A.U. after 11 cycles Convg = 0.9144D-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=3.65D-02 Max=4.08D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.95D-03 Max=5.76D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.59D-04 Max=9.87D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.61D-04 Max=1.73D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.93D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.08D-06 Max=4.27D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.31D-07 Max=9.42D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.07D-07 Max=9.45D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.16D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.33D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.87 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 0.000149966 0.000009517 0.000115848 2 6 0.000149983 -0.000009511 0.000115847 3 6 0.000087026 0.000013803 0.000042712 4 6 0.000006512 -0.000006203 -0.000021081 5 6 0.000006500 0.000006173 -0.000021077 6 6 0.000087001 -0.000013815 0.000042711 7 8 0.000142776 -0.000000001 -0.000074005 8 6 -0.000309205 0.000014994 -0.000048817 9 6 -0.000309179 -0.000014977 -0.000048807 10 6 -0.000046302 -0.000001531 -0.000047783 11 8 0.000066537 -0.000039352 -0.000031345 12 6 -0.000046293 0.000001539 -0.000047770 13 8 0.000066520 0.000039359 -0.000031340 14 1 -0.000046629 -0.000016997 0.000019369 15 1 -0.000046627 0.000017003 0.000019373 16 1 0.000010383 0.000001712 -0.000007493 17 1 -0.000009120 0.000001935 -0.000008275 18 1 0.000010377 -0.000001716 -0.000007493 19 1 -0.000009120 -0.000001937 -0.000008272 20 1 0.000006694 0.000000993 0.000003718 21 1 0.000012754 0.000002696 0.000020131 22 1 0.000012755 -0.000002692 0.000020131 23 1 0.000006692 -0.000000994 0.000003718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309205 RMS 0.000070697 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: 65 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 17.24540 # 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 2.811792 0.723844 -0.385092 2 6 0 2.811721 -0.724111 -0.385024 3 6 0 2.106319 -1.408790 0.528938 4 6 0 1.282866 -0.760818 1.576599 5 6 0 1.282943 0.760885 1.576530 6 6 0 2.106459 1.408678 0.528807 7 8 0 -1.928765 0.000063 0.383823 8 6 0 -1.295013 0.674451 -1.783258 9 6 0 -1.295054 -0.674436 -1.783235 10 6 0 -1.693798 1.136863 -0.416360 11 8 0 -1.843976 2.221931 0.113648 12 6 0 -1.693868 -1.136779 -0.416322 13 8 0 -1.844113 -2.221819 0.113722 14 1 0 -1.056454 1.380448 -2.579403 15 1 0 -1.056538 -1.380474 -2.579357 16 1 0 0.221148 -1.124789 1.461508 17 1 0 1.637209 -1.129574 2.578678 18 1 0 0.221262 1.124954 1.461410 19 1 0 1.637328 1.129696 2.578574 20 1 0 2.106134 -2.510100 0.546388 21 1 0 3.416561 -1.231239 -1.151103 22 1 0 3.416682 1.230840 -1.151218 23 1 0 2.106383 2.509990 0.546155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447955 0.000000 3 C 2.425133 1.342276 0.000000 4 C 2.896561 2.487310 1.481734 0.000000 5 C 2.487310 2.896561 2.546151 1.521703 0.000000 6 C 1.342276 2.425133 2.817469 2.546151 1.481734 7 O 4.856745 4.856723 4.276427 3.509448 3.509482 8 C 4.338567 4.558102 4.610337 4.471475 4.235741 9 C 4.558090 4.338555 4.177890 4.235755 4.471492 10 C 4.524589 4.874824 4.670635 4.053838 3.601938 11 O 4.916217 5.532029 5.381397 4.562253 3.748640 12 C 4.874820 4.524555 3.925421 3.601947 4.053886 13 O 5.532016 4.916164 4.054545 3.748671 4.562325 14 H 4.495494 4.920086 5.238776 5.227790 4.809201 15 H 4.920055 4.495480 4.434633 4.809237 5.227809 16 H 3.679513 3.206445 2.122313 1.128257 2.167119 17 H 3.687646 3.213628 2.121193 1.125034 2.168788 18 H 3.206447 3.679515 3.292841 2.167119 1.128257 19 H 3.213627 3.687643 3.296191 2.168788 1.125034 20 H 3.438605 2.134278 1.101448 2.190683 3.526780 21 H 2.185147 1.099949 2.137942 3.494898 3.995105 22 H 1.099949 2.185147 3.392289 3.995105 3.494898 23 H 2.134277 3.438605 3.918818 3.526780 2.190683 6 7 8 9 10 6 C 0.000000 7 O 4.276476 0.000000 8 C 4.177889 2.356413 0.000000 9 C 4.610336 2.356413 1.348886 0.000000 10 C 3.925453 1.409900 1.497085 2.303942 0.000000 11 O 4.054587 2.239839 2.508846 3.505485 1.216895 12 C 4.670665 1.409900 2.303942 1.497085 2.273642 13 O 5.381434 2.239839 3.505485 2.508846 3.403576 14 H 4.434613 3.383356 1.090500 2.216610 2.268104 15 H 5.238761 3.383357 2.216610 1.090500 3.379593 16 H 3.292839 2.654962 4.008057 3.609716 3.508345 17 H 3.296193 4.337008 5.556880 5.275567 5.020219 18 H 2.122313 2.655030 3.609697 4.008084 2.682092 19 H 2.121192 4.337051 5.275552 5.556900 4.479518 20 H 3.918818 4.754761 5.209262 4.512748 5.354130 21 H 3.392289 5.696017 5.121543 4.786328 5.680099 22 H 2.137942 5.696049 4.786347 5.121522 5.163899 23 H 1.101448 4.754840 4.512745 5.209261 4.153708 11 12 13 14 15 11 O 0.000000 12 C 3.403576 0.000000 13 O 4.443750 1.216895 0.000000 14 H 2.929302 3.379593 4.566143 0.000000 15 H 4.566143 2.268104 2.929302 2.760922 0.000000 16 H 4.157163 2.682103 2.699131 4.923154 4.245757 17 H 5.424722 4.479526 4.403250 6.337337 5.824479 18 H 2.699079 3.508423 4.157274 4.245704 4.923184 19 H 4.403216 5.020276 5.424812 5.824437 6.337359 20 H 6.179219 4.153653 3.984314 5.908376 4.587901 21 H 6.418506 5.163846 5.500520 5.372971 4.697957 22 H 5.500607 5.680089 6.418481 4.697983 5.372918 23 H 3.984392 5.354175 6.179275 4.587867 5.908351 16 17 18 19 20 16 H 0.000000 17 H 1.803696 0.000000 18 H 2.249743 2.887228 0.000000 19 H 2.887231 2.259270 1.803696 0.000000 20 H 2.511912 2.501189 4.195667 4.194958 0.000000 21 H 4.128889 4.133726 4.752557 4.759220 2.496834 22 H 4.752554 4.759223 4.128891 4.133725 4.312081 23 H 4.195665 4.194961 2.511911 2.501190 5.020090 21 22 23 21 H 0.000000 22 H 2.462079 0.000000 23 H 4.312081 2.496834 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0971002 0.6009908 0.5169504 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 442.3906221893 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.952911350919E-01 A.U. after 11 cycles Convg = 0.8528D-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=3.65D-02 Max=4.08D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.95D-03 Max=5.78D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.61D-04 Max=9.90D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.62D-04 Max=1.74D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.94D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.06D-06 Max=4.18D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.24D-07 Max=9.37D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.06D-07 Max=9.60D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.17D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.33D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.91 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 0.000138633 0.000009131 0.000108718 2 6 0.000138647 -0.000009124 0.000108714 3 6 0.000081748 0.000013265 0.000040595 4 6 0.000008105 -0.000005972 -0.000018496 5 6 0.000008097 0.000005944 -0.000018489 6 6 0.000081721 -0.000013277 0.000040593 7 8 0.000135417 0.000000004 -0.000078603 8 6 -0.000291738 0.000015073 -0.000039728 9 6 -0.000291772 -0.000015055 -0.000039732 10 6 -0.000043268 -0.000001431 -0.000046620 11 8 0.000063399 -0.000039656 -0.000033718 12 6 -0.000043281 0.000001440 -0.000046625 13 8 0.000063400 0.000039662 -0.000033702 14 1 -0.000044199 -0.000017087 0.000020748 15 1 -0.000044201 0.000017088 0.000020744 16 1 0.000010139 0.000001644 -0.000006738 17 1 -0.000008311 0.000001858 -0.000007961 18 1 0.000010137 -0.000001648 -0.000006736 19 1 -0.000008312 -0.000001862 -0.000007961 20 1 0.000006291 0.000000955 0.000003538 21 1 0.000011532 0.000002590 0.000018961 22 1 0.000011529 -0.000002587 0.000018960 23 1 0.000006287 -0.000000956 0.000003538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291772 RMS 0.000066713 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: 66 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 17.51074 # 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 2.822354 0.723842 -0.378016 2 6 0 2.822283 -0.724109 -0.377949 3 6 0 2.111990 -1.408786 0.532215 4 6 0 1.283225 -0.760818 1.575668 5 6 0 1.283302 0.760883 1.575599 6 6 0 2.112128 1.408673 0.532085 7 8 0 -1.922813 0.000063 0.384326 8 6 0 -1.314974 0.674451 -1.790154 9 6 0 -1.315016 -0.674436 -1.790131 10 6 0 -1.697304 1.136868 -0.418564 11 8 0 -1.840940 2.221924 0.113266 12 6 0 -1.697374 -1.136783 -0.418526 13 8 0 -1.841078 -2.221812 0.113340 14 1 0 -1.086109 1.380459 -2.589137 15 1 0 -1.086194 -1.380484 -2.589090 16 1 0 0.222083 -1.124777 1.455314 17 1 0 1.632527 -1.129552 2.579527 18 1 0 0.222196 1.124938 1.455217 19 1 0 1.632646 1.129673 2.579423 20 1 0 2.111528 -2.510094 0.549508 21 1 0 3.431047 -1.231234 -1.140910 22 1 0 3.431166 1.230836 -1.141026 23 1 0 2.111774 2.509983 0.549274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447952 0.000000 3 C 2.425128 1.342274 0.000000 4 C 2.896552 2.487301 1.481725 0.000000 5 C 2.487301 2.896552 2.546142 1.521701 0.000000 6 C 1.342274 2.425128 2.817460 2.546142 1.481725 7 O 4.860209 4.860189 4.276256 3.503843 3.503877 8 C 4.371962 4.589901 4.634367 4.487693 4.252858 9 C 4.589889 4.371953 4.204394 4.252872 4.487710 10 C 4.538671 4.887899 4.679215 4.057305 3.605837 11 O 4.922592 5.537694 5.383607 4.560239 3.746191 12 C 4.887894 4.538640 3.935626 3.605847 4.057352 13 O 5.537681 4.922542 4.057488 3.746222 4.560309 14 H 4.538312 4.959243 5.267880 5.248276 4.831460 15 H 4.959212 4.538301 4.468974 4.831495 5.248295 16 H 3.679660 3.206623 2.122385 1.128261 2.167110 17 H 3.687523 3.213498 2.121165 1.125038 2.168773 18 H 3.206625 3.679664 3.292873 2.167110 1.128261 19 H 3.213495 3.687519 3.296150 2.168773 1.125038 20 H 3.438592 2.134265 1.101443 2.190675 3.526771 21 H 2.185140 1.099945 2.137940 3.494886 3.995092 22 H 1.099945 2.185140 3.392281 3.995092 3.494886 23 H 2.134265 3.438592 3.918806 3.526771 2.190675 6 7 8 9 10 6 C 0.000000 7 O 4.276302 0.000000 8 C 4.204390 2.356402 0.000000 9 C 4.634365 2.356402 1.348887 0.000000 10 C 3.935655 1.409898 1.497085 2.303945 0.000000 11 O 4.057527 2.239831 2.508848 3.505484 1.216890 12 C 4.679243 1.409899 2.303945 1.497085 2.273651 13 O 5.383642 2.239831 3.505484 2.508848 3.403575 14 H 4.468952 3.383349 1.090504 2.216619 2.268100 15 H 5.267864 3.383349 2.216619 1.090504 3.379600 16 H 3.292870 2.648180 4.016569 3.619170 3.508632 17 H 3.296154 4.328439 5.571023 5.290468 5.021253 18 H 2.122386 2.648247 3.619152 4.016597 2.682476 19 H 2.121165 4.328482 5.290453 5.571043 4.480686 20 H 3.918806 4.754375 5.230321 4.537043 5.361408 21 H 3.392281 5.701426 5.155373 4.822512 5.694705 22 H 2.137940 5.701456 4.822528 5.155351 5.179960 23 H 1.101443 4.754450 4.537036 5.230318 4.163079 11 12 13 14 15 11 O 0.000000 12 C 3.403575 0.000000 13 O 4.443736 1.216890 0.000000 14 H 2.929302 3.379600 4.566149 0.000000 15 H 4.566149 2.268100 2.929302 2.760943 0.000000 16 H 4.154222 2.682487 2.694627 4.934080 4.258424 17 H 5.420315 4.480694 4.397845 6.356589 5.845427 18 H 2.694577 3.508710 4.154331 4.258374 4.934111 19 H 4.397811 5.021310 5.420404 5.845385 6.356612 20 H 6.180963 4.163029 3.987035 5.934001 4.620849 21 H 6.425815 5.179909 5.509055 5.415071 4.746048 22 H 5.509138 5.694695 6.425790 4.746070 5.415019 23 H 3.987107 5.361450 6.181016 4.620811 5.933975 16 17 18 19 20 16 H 0.000000 17 H 1.803671 0.000000 18 H 2.249715 2.887184 0.000000 19 H 2.887188 2.259226 1.803671 0.000000 20 H 2.511890 2.501263 4.195633 4.194972 0.000000 21 H 4.129063 4.133602 4.752699 4.759098 2.496823 22 H 4.752695 4.759102 4.129065 4.133600 4.312065 23 H 4.195630 4.194975 2.511889 2.501264 5.020076 21 22 23 21 H 0.000000 22 H 2.462070 0.000000 23 H 4.312065 2.496823 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0976123 0.5983330 0.5148713 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 442.1621059608 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.953327615831E-01 A.U. after 11 cycles Convg = 0.8840D-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=3.65D-02 Max=4.09D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.96D-03 Max=5.80D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.63D-04 Max=9.94D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.62D-04 Max=1.74D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.95D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.04D-06 Max=4.10D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.17D-07 Max=9.31D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.06D-07 Max=9.75D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.17D-08 Max=1.00D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.34D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.96 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 0.000128213 0.000008754 0.000102020 2 6 0.000128229 -0.000008747 0.000102019 3 6 0.000076820 0.000012735 0.000038592 4 6 0.000009454 -0.000005752 -0.000016153 5 6 0.000009442 0.000005721 -0.000016148 6 6 0.000076799 -0.000012746 0.000038593 7 8 0.000128403 0.000000000 -0.000082733 8 6 -0.000275309 0.000015146 -0.000031313 9 6 -0.000275285 -0.000015130 -0.000031305 10 6 -0.000040480 -0.000001358 -0.000045534 11 8 0.000060340 -0.000039925 -0.000035800 12 6 -0.000040472 0.000001368 -0.000045519 13 8 0.000060326 0.000039931 -0.000035795 14 1 -0.000041885 -0.000017165 0.000022019 15 1 -0.000041882 0.000017172 0.000022024 16 1 0.000009887 0.000001579 -0.000006051 17 1 -0.000007574 0.000001787 -0.000007654 18 1 0.000009880 -0.000001583 -0.000006050 19 1 -0.000007574 -0.000001789 -0.000007650 20 1 0.000005917 0.000000916 0.000003369 21 1 0.000010418 0.000002486 0.000017850 22 1 0.000010418 -0.000002482 0.000017849 23 1 0.000005915 -0.000000917 0.000003369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275309 RMS 0.000063021 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: 67 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 17.77607 # 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 2.832800 0.723841 -0.370951 2 6 0 2.832731 -0.724108 -0.370884 3 6 0 2.117666 -1.408782 0.535536 4 6 0 1.283714 -0.760818 1.574836 5 6 0 1.283790 0.760881 1.574767 6 6 0 2.117803 1.408669 0.535406 7 8 0 -1.916821 0.000063 0.384674 8 6 0 -1.335032 0.674452 -1.796908 9 6 0 -1.335073 -0.674435 -1.796885 10 6 0 -1.700813 1.136873 -0.420815 11 8 0 -1.837867 2.221917 0.112761 12 6 0 -1.700883 -1.136787 -0.420777 13 8 0 -1.838005 -2.221805 0.112836 14 1 0 -1.115915 1.380469 -2.598617 15 1 0 -1.115999 -1.380493 -2.598570 16 1 0 0.223162 -1.124765 1.449318 17 1 0 1.628062 -1.129532 2.580416 18 1 0 0.223274 1.124922 1.449222 19 1 0 1.628179 1.129651 2.580313 20 1 0 2.116938 -2.510087 0.552673 21 1 0 3.445322 -1.231228 -1.130773 22 1 0 3.445439 1.230832 -1.130888 23 1 0 2.117181 2.509975 0.552441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447949 0.000000 3 C 2.425122 1.342271 0.000000 4 C 2.896544 2.487293 1.481715 0.000000 5 C 2.487293 2.896544 2.546132 1.521698 0.000000 6 C 1.342271 2.425122 2.817451 2.546132 1.481715 7 O 4.863509 4.863490 4.276061 3.498407 3.498439 8 C 4.405294 4.621662 4.658464 4.504053 4.270117 9 C 4.621648 4.405285 4.230941 4.270130 4.504067 10 C 4.552662 4.900894 4.687830 4.060943 3.609927 11 O 4.928827 5.543235 5.385811 4.558359 3.743906 12 C 4.900888 4.552631 3.945863 3.609937 4.060987 13 O 5.543221 4.928778 4.060421 3.743936 4.558427 14 H 4.581048 4.998383 5.297064 5.268874 4.853824 15 H 4.998352 4.581036 4.503334 4.853858 5.268891 16 H 3.679801 3.206791 2.122454 1.128265 2.167101 17 H 3.687405 3.213373 2.121139 1.125041 2.168758 18 H 3.206793 3.679804 3.292902 2.167101 1.128265 19 H 3.213371 3.687401 3.296112 2.168758 1.125041 20 H 3.438580 2.134253 1.101438 2.190667 3.526761 21 H 2.185134 1.099941 2.137938 3.494875 3.995080 22 H 1.099941 2.185134 3.392272 3.995080 3.494875 23 H 2.134253 3.438580 3.918794 3.526761 2.190667 6 7 8 9 10 6 C 0.000000 7 O 4.276105 0.000000 8 C 4.230937 2.356392 0.000000 9 C 4.658460 2.356392 1.348888 0.000000 10 C 3.945891 1.409896 1.497084 2.303947 0.000000 11 O 4.060458 2.239823 2.508850 3.505483 1.216885 12 C 4.687855 1.409897 2.303947 1.497084 2.273659 13 O 5.385844 2.239823 3.505483 2.508850 3.403574 14 H 4.503312 3.383341 1.090508 2.216627 2.268097 15 H 5.297046 3.383341 2.216627 1.090508 3.379608 16 H 3.292899 2.641635 4.025312 3.628875 3.509143 17 H 3.296115 4.320123 5.585271 5.305474 5.022488 18 H 2.122454 2.641699 3.628857 4.025338 2.683150 19 H 2.121138 4.320165 5.305459 5.585289 4.482077 20 H 3.918794 4.753977 5.251468 4.561406 5.368726 21 H 3.392273 5.706595 5.189136 4.858590 5.709172 22 H 2.137938 5.706624 4.858605 5.189113 5.195858 23 H 1.101438 4.754048 4.561398 5.251463 4.172495 11 12 13 14 15 11 O 0.000000 12 C 3.403574 0.000000 13 O 4.443722 1.216885 0.000000 14 H 2.929303 3.379608 4.566154 0.000000 15 H 4.566154 2.268097 2.929303 2.760962 0.000000 16 H 4.151446 2.683161 2.690370 4.945210 4.271317 17 H 5.416105 4.482085 4.392679 6.375884 5.866409 18 H 2.690321 3.509216 4.151551 4.271268 4.945237 19 H 4.392645 5.022543 5.416191 5.866368 6.375905 20 H 6.182707 4.172448 3.989754 5.959731 4.653837 21 H 6.432936 5.195810 5.517367 5.457143 4.793992 22 H 5.517448 5.709160 6.432910 4.794014 5.457090 23 H 3.989824 5.368765 6.182757 4.653800 5.959703 16 17 18 19 20 16 H 0.000000 17 H 1.803649 0.000000 18 H 2.249687 2.887142 0.000000 19 H 2.887146 2.259183 1.803649 0.000000 20 H 2.511867 2.501335 4.195599 4.194985 0.000000 21 H 4.129227 4.133485 4.752832 4.758983 2.496812 22 H 4.752827 4.758987 4.129229 4.133483 4.312049 23 H 4.195596 4.194989 2.511866 2.501336 5.020062 21 22 23 21 H 0.000000 22 H 2.462061 0.000000 23 H 4.312049 2.496812 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0981783 0.5956808 0.5127841 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 441.9342354236 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.953718012457E-01 A.U. after 11 cycles Convg = 0.9669D-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=3.65D-02 Max=4.09D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.96D-03 Max=5.82D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.65D-04 Max=9.98D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.62D-04 Max=1.75D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.95D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.02D-06 Max=4.00D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.09D-07 Max=9.24D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.06D-07 Max=9.91D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.17D-08 Max=9.97D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.34D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 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 0.000118644 0.000008398 0.000095753 2 6 0.000118657 -0.000008390 0.000095749 3 6 0.000072208 0.000012225 0.000036676 4 6 0.000010524 -0.000005537 -0.000014085 5 6 0.000010517 0.000005508 -0.000014077 6 6 0.000072184 -0.000012237 0.000036678 7 8 0.000121724 0.000000004 -0.000086463 8 6 -0.000259733 0.000015211 -0.000023490 9 6 -0.000259765 -0.000015194 -0.000023492 10 6 -0.000037862 -0.000001301 -0.000044431 11 8 0.000057369 -0.000040165 -0.000037632 12 6 -0.000037875 0.000001309 -0.000044436 13 8 0.000057371 0.000040173 -0.000037617 14 1 -0.000039672 -0.000017243 0.000023209 15 1 -0.000039675 0.000017243 0.000023205 16 1 0.000009625 0.000001520 -0.000005434 17 1 -0.000006909 0.000001716 -0.000007363 18 1 0.000009624 -0.000001523 -0.000005431 19 1 -0.000006909 -0.000001720 -0.000007364 20 1 0.000005566 0.000000879 0.000003209 21 1 0.000009414 0.000002387 0.000016813 22 1 0.000009411 -0.000002384 0.000016812 23 1 0.000005561 -0.000000880 0.000003208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259765 RMS 0.000059600 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: 68 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 18.04141 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001425 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.050420 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04495 -18.04141 2 -0.04491 -17.77607 3 -0.04487 -17.51074 4 -0.04483 -17.24540 5 -0.04478 -16.98007 6 -0.04473 -16.71473 7 -0.04467 -16.44939 8 -0.04462 -16.18406 9 -0.04456 -15.91872 10 -0.04449 -15.65339 11 -0.04442 -15.38805 12 -0.04434 -15.12271 13 -0.04426 -14.85738 14 -0.04418 -14.59205 15 -0.04409 -14.32671 16 -0.04399 -14.06138 17 -0.04388 -13.79605 18 -0.04377 -13.53072 19 -0.04365 -13.26539 20 -0.04352 -13.00006 21 -0.04338 -12.73473 22 -0.04323 -12.46940 23 -0.04307 -12.20407 24 -0.04290 -11.93874 25 -0.04272 -11.67341 26 -0.04252 -11.40808 27 -0.04232 -11.14274 28 -0.04210 -10.87741 29 -0.04186 -10.61208 30 -0.04162 -10.34676 31 -0.04136 -10.08143 32 -0.04109 -9.81610 33 -0.04080 -9.55077 34 -0.04050 -9.28545 35 -0.04019 -9.02013 36 -0.03986 -8.75480 37 -0.03951 -8.48949 38 -0.03915 -8.22417 39 -0.03877 -7.95885 40 -0.03837 -7.69354 41 -0.03794 -7.42823 42 -0.03750 -7.16292 43 -0.03702 -6.89761 44 -0.03652 -6.63230 45 -0.03598 -6.36699 46 -0.03540 -6.10167 47 -0.03479 -5.83636 48 -0.03413 -5.57104 49 -0.03341 -5.30573 50 -0.03265 -5.04041 51 -0.03182 -4.77509 52 -0.03093 -4.50978 53 -0.02997 -4.24446 54 -0.02892 -3.97915 55 -0.02778 -3.71384 56 -0.02654 -3.44853 57 -0.02518 -3.18322 58 -0.02368 -2.91791 59 -0.02204 -2.65260 60 -0.02022 -2.38729 61 -0.01820 -2.12199 62 -0.01599 -1.85670 63 -0.01357 -1.59144 64 -0.01094 -1.32620 65 -0.00817 -1.06098 66 -0.00537 -0.79576 67 -0.00277 -0.53054 68 -0.00079 -0.26532 69 0.00000 0.00000 70 -0.00093 0.26537 71 -0.00377 0.53064 72 -0.00829 0.79593 73 -0.01410 1.06121 74 -0.02087 1.32650 75 -0.02839 1.59179 76 -0.03650 1.85709 77 -0.04506 2.12240 78 -0.05394 2.38771 79 -0.06298 2.65303 80 -0.07195 2.91835 81 -0.08060 3.18367 82 -0.08857 3.44896 83 -0.09550 3.71421 84 -0.10100 3.97929 85 -0.10481 4.24364 86 -0.10699 4.50539 87 -0.10812 4.76531 88 -0.10875 5.02720 89 -0.10911 5.28892 90 -0.10932 5.55167 91 -0.10945 5.81659 92 -0.10948 5.94912 93 -0.10949 6.01541 -------------------------------------------------------------------------- Total number of points: 92 Total number of gradient calculations: 96 Total number of Hessian calculations: 93 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.832800 0.723841 -0.370951 2 6 0 2.832731 -0.724108 -0.370884 3 6 0 2.117666 -1.408782 0.535536 4 6 0 1.283714 -0.760818 1.574836 5 6 0 1.283790 0.760881 1.574767 6 6 0 2.117803 1.408669 0.535406 7 8 0 -1.916821 0.000063 0.384674 8 6 0 -1.335032 0.674452 -1.796908 9 6 0 -1.335073 -0.674435 -1.796885 10 6 0 -1.700813 1.136873 -0.420815 11 8 0 -1.837867 2.221917 0.112761 12 6 0 -1.700883 -1.136787 -0.420777 13 8 0 -1.838005 -2.221805 0.112836 14 1 0 -1.115915 1.380469 -2.598617 15 1 0 -1.115999 -1.380493 -2.598570 16 1 0 0.223162 -1.124765 1.449318 17 1 0 1.628062 -1.129532 2.580416 18 1 0 0.223274 1.124922 1.449222 19 1 0 1.628179 1.129651 2.580313 20 1 0 2.116938 -2.510087 0.552673 21 1 0 3.445322 -1.231228 -1.130773 22 1 0 3.445439 1.230832 -1.130888 23 1 0 2.117181 2.509975 0.552441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447949 0.000000 3 C 2.425122 1.342271 0.000000 4 C 2.896544 2.487293 1.481715 0.000000 5 C 2.487293 2.896544 2.546132 1.521698 0.000000 6 C 1.342271 2.425122 2.817451 2.546132 1.481715 7 O 4.863509 4.863490 4.276061 3.498407 3.498439 8 C 4.405294 4.621662 4.658464 4.504053 4.270117 9 C 4.621648 4.405285 4.230941 4.270130 4.504067 10 C 4.552662 4.900894 4.687830 4.060943 3.609927 11 O 4.928827 5.543235 5.385811 4.558359 3.743906 12 C 4.900888 4.552631 3.945863 3.609937 4.060987 13 O 5.543221 4.928778 4.060421 3.743936 4.558427 14 H 4.581048 4.998383 5.297064 5.268874 4.853824 15 H 4.998352 4.581036 4.503334 4.853858 5.268891 16 H 3.679801 3.206791 2.122454 1.128265 2.167101 17 H 3.687405 3.213373 2.121139 1.125041 2.168758 18 H 3.206793 3.679804 3.292902 2.167101 1.128265 19 H 3.213371 3.687401 3.296112 2.168758 1.125041 20 H 3.438580 2.134253 1.101438 2.190667 3.526761 21 H 2.185134 1.099941 2.137938 3.494875 3.995080 22 H 1.099941 2.185134 3.392272 3.995080 3.494875 23 H 2.134253 3.438580 3.918794 3.526761 2.190667 6 7 8 9 10 6 C 0.000000 7 O 4.276105 0.000000 8 C 4.230937 2.356392 0.000000 9 C 4.658460 2.356392 1.348888 0.000000 10 C 3.945891 1.409896 1.497084 2.303947 0.000000 11 O 4.060458 2.239823 2.508850 3.505483 1.216885 12 C 4.687855 1.409897 2.303947 1.497084 2.273659 13 O 5.385844 2.239823 3.505483 2.508850 3.403574 14 H 4.503312 3.383341 1.090508 2.216627 2.268097 15 H 5.297046 3.383341 2.216627 1.090508 3.379608 16 H 3.292899 2.641635 4.025312 3.628875 3.509143 17 H 3.296115 4.320123 5.585271 5.305474 5.022488 18 H 2.122454 2.641699 3.628857 4.025338 2.683150 19 H 2.121138 4.320165 5.305459 5.585289 4.482077 20 H 3.918794 4.753977 5.251468 4.561406 5.368726 21 H 3.392273 5.706595 5.189136 4.858590 5.709172 22 H 2.137938 5.706624 4.858605 5.189113 5.195858 23 H 1.101438 4.754048 4.561398 5.251463 4.172495 11 12 13 14 15 11 O 0.000000 12 C 3.403574 0.000000 13 O 4.443722 1.216885 0.000000 14 H 2.929303 3.379608 4.566154 0.000000 15 H 4.566154 2.268097 2.929303 2.760962 0.000000 16 H 4.151446 2.683161 2.690370 4.945210 4.271317 17 H 5.416105 4.482085 4.392679 6.375884 5.866409 18 H 2.690321 3.509216 4.151551 4.271268 4.945237 19 H 4.392645 5.022543 5.416191 5.866368 6.375905 20 H 6.182707 4.172448 3.989754 5.959731 4.653837 21 H 6.432936 5.195810 5.517367 5.457143 4.793992 22 H 5.517448 5.709160 6.432910 4.794014 5.457090 23 H 3.989824 5.368765 6.182757 4.653800 5.959703 16 17 18 19 20 16 H 0.000000 17 H 1.803649 0.000000 18 H 2.249687 2.887142 0.000000 19 H 2.887146 2.259183 1.803649 0.000000 20 H 2.511867 2.501335 4.195599 4.194985 0.000000 21 H 4.129227 4.133485 4.752832 4.758983 2.496812 22 H 4.752827 4.758987 4.129229 4.133483 4.312049 23 H 4.195596 4.194989 2.511866 2.501336 5.020062 21 22 23 21 H 0.000000 22 H 2.462061 0.000000 23 H 4.312049 2.496812 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0981783 0.5956808 0.5127841 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.56076 -1.46358 -1.42023 -1.39336 -1.27974 Alpha occ. eigenvalues -- -1.16162 -1.16037 -0.98975 -0.88051 -0.84944 Alpha occ. eigenvalues -- -0.84015 -0.83374 -0.69344 -0.65862 -0.65295 Alpha occ. eigenvalues -- -0.63955 -0.61226 -0.60969 -0.57268 -0.57207 Alpha occ. eigenvalues -- -0.56760 -0.56392 -0.55301 -0.51578 -0.49138 Alpha occ. eigenvalues -- -0.47629 -0.45679 -0.45146 -0.44261 -0.43952 Alpha occ. eigenvalues -- -0.43201 -0.42384 -0.42086 -0.32365 Alpha virt. eigenvalues -- -0.05747 0.01321 0.03592 0.03640 0.04540 Alpha virt. eigenvalues -- 0.06478 0.07868 0.08275 0.12154 0.12791 Alpha virt. eigenvalues -- 0.13562 0.13923 0.14040 0.14738 0.15446 Alpha virt. eigenvalues -- 0.15953 0.16188 0.17276 0.17689 0.17818 Alpha virt. eigenvalues -- 0.18123 0.18775 0.19190 0.20842 0.21104 Alpha virt. eigenvalues -- 0.21148 0.21155 0.22266 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148696 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148696 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153828 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.135780 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.135780 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153828 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.257738 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.148407 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.148407 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.684748 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.228644 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.684748 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.228644 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.808750 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.808750 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.906297 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.906763 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.906298 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.906764 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.875071 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.874145 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.874145 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.875072 Mulliken atomic charges: 1 1 C -0.148696 2 C -0.148696 3 C -0.153828 4 C -0.135780 5 C -0.135780 6 C -0.153828 7 O -0.257738 8 C -0.148407 9 C -0.148407 10 C 0.315252 11 O -0.228644 12 C 0.315252 13 O -0.228644 14 H 0.191250 15 H 0.191250 16 H 0.093703 17 H 0.093237 18 H 0.093702 19 H 0.093236 20 H 0.124929 21 H 0.125855 22 H 0.125855 23 H 0.124928 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022841 2 C -0.022841 3 C -0.028899 4 C 0.051159 5 C 0.051159 6 C -0.028900 7 O -0.257738 8 C 0.042842 9 C 0.042843 10 C 0.315252 11 O -0.228644 12 C 0.315252 13 O -0.228644 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.128362 2 C -0.128364 3 C -0.097967 4 C -0.062727 5 C -0.062726 6 C -0.097968 7 O -0.830854 8 C -0.213494 9 C -0.213494 10 C 1.084208 11 O -0.665000 12 C 1.084209 13 O -0.664998 14 H 0.199661 15 H 0.199661 16 H 0.045324 17 H 0.042814 18 H 0.045323 19 H 0.042814 20 H 0.102549 21 H 0.108444 22 H 0.108444 23 H 0.102548 Sum of APT charges= 0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.019918 2 C -0.019920 3 C 0.004582 4 C 0.025410 5 C 0.025410 6 C 0.004580 7 O -0.830854 8 C -0.013833 9 C -0.013832 10 C 1.084208 11 O -0.665000 12 C 1.084209 13 O -0.664998 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8046 Y= -0.0001 Z= -3.9396 Tot= 4.0209 N-N= 4.419342354236D+02 E-N=-7.866500455363D+02 KE=-4.660271945463D+01 Exact polarizability: 49.637 0.002 130.371 -24.841 0.000 80.989 Approx polarizability: 36.232 0.002 113.753 -21.750 0.000 62.890 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000118644 0.000008398 0.000095753 2 6 0.000118657 -0.000008390 0.000095749 3 6 0.000072208 0.000012225 0.000036676 4 6 0.000010524 -0.000005537 -0.000014085 5 6 0.000010517 0.000005508 -0.000014077 6 6 0.000072184 -0.000012237 0.000036678 7 8 0.000121724 0.000000004 -0.000086463 8 6 -0.000259733 0.000015211 -0.000023490 9 6 -0.000259765 -0.000015194 -0.000023492 10 6 -0.000037862 -0.000001301 -0.000044431 11 8 0.000057369 -0.000040165 -0.000037632 12 6 -0.000037875 0.000001309 -0.000044436 13 8 0.000057371 0.000040173 -0.000037617 14 1 -0.000039672 -0.000017243 0.000023209 15 1 -0.000039675 0.000017243 0.000023205 16 1 0.000009625 0.000001520 -0.000005434 17 1 -0.000006909 0.000001716 -0.000007363 18 1 0.000009624 -0.000001523 -0.000005431 19 1 -0.000006909 -0.000001720 -0.000007364 20 1 0.000005566 0.000000879 0.000003209 21 1 0.000009414 0.000002387 0.000016813 22 1 0.000009411 -0.000002384 0.000016812 23 1 0.000005561 -0.000000880 0.000003208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259765 RMS 0.000059600 This type of calculation cannot be archived. Any fool can criticize, condemn, and complain -- and most do. -- Dale Carnegie Job cpu time: 0 days 0 hours 3 minutes 43.0 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 05 19:16:54 2013.